Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 788. 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-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\ Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.69189 1.00418 1.06995 C -0.37168 0.18251 1.38976 C -0.37168 -1.16148 1.06997 C -0.37168 -1.16148 -1.06997 C -0.37168 0.18251 -1.38976 C 0.69189 1.00418 -1.06995 H 0.63075 2.05648 1.27552 H -1.32451 0.65052 1.56777 H -1.32451 0.65052 -1.56777 H 1.68638 0.59891 -1.09617 H 0.63075 2.05648 -1.27552 H 1.68638 0.59891 1.09617 H -1.24121 -1.75691 1.27661 H 0.55734 -1.70025 1.09591 H 0.55734 -1.70025 -1.09591 H -1.24121 -1.75691 -1.27661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691892 1.004177 1.069945 2 6 0 -0.371675 0.182506 1.389761 3 6 0 -0.371675 -1.161475 1.069974 4 6 0 -0.371675 -1.161475 -1.069974 5 6 0 -0.371675 0.182506 -1.389761 6 6 0 0.691892 1.004177 -1.069945 7 1 0 0.630753 2.056479 1.275518 8 1 0 -1.324511 0.650516 1.567770 9 1 0 -1.324511 0.650516 -1.567770 10 1 0 1.686383 0.598909 -1.096169 11 1 0 0.630753 2.056479 -1.275518 12 1 0 1.686383 0.598909 1.096169 13 1 0 -1.241214 -1.756909 1.276607 14 1 0 0.557339 -1.700248 1.095905 15 1 0 0.557339 -1.700248 -1.095905 16 1 0 -1.241214 -1.756909 -1.276607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381521 0.000000 3 C 2.412721 1.381502 0.000000 4 C 3.224977 2.802959 2.139948 0.000000 5 C 2.802940 2.779522 2.802959 1.381502 0.000000 6 C 2.139890 2.802940 3.224977 2.412721 1.381521 7 H 1.073936 2.128306 3.376735 4.106266 3.408863 8 H 2.106843 1.076391 2.106896 3.338997 3.142279 9 H 3.338937 3.142279 3.338997 2.106896 1.076391 10 H 2.417706 3.254050 3.467958 2.708365 2.120186 11 H 2.571434 3.408863 4.106266 3.376735 2.128306 12 H 1.074217 2.120186 2.708365 3.467958 3.254050 13 H 3.376863 2.128434 1.073935 2.572369 3.409831 14 H 2.707895 2.119948 1.074251 2.417514 3.253669 15 H 3.467409 3.253669 2.417514 1.074251 2.119948 16 H 4.106921 3.409831 2.572369 1.073935 2.128434 6 7 8 9 10 6 C 0.000000 7 H 2.571434 0.000000 8 H 3.338937 2.425943 0.000000 9 H 2.106843 3.726134 3.135540 0.000000 10 H 1.074217 2.977207 4.020537 3.048041 0.000000 11 H 1.073936 2.551036 3.726134 2.425943 1.808599 12 H 2.417706 1.808599 3.048041 4.020537 2.192338 13 H 4.106921 4.248081 2.426398 3.727347 4.444184 14 H 3.467409 3.761735 3.047968 4.020276 3.371358 15 H 2.707895 4.443201 4.020276 3.047968 2.561418 16 H 3.376863 4.955757 3.727347 2.426398 3.762082 11 12 13 14 15 11 H 0.000000 12 H 2.977207 0.000000 13 H 4.955757 3.762082 0.000000 14 H 4.443201 2.561418 1.808496 0.000000 15 H 3.761735 3.371358 2.977720 2.191810 0.000000 16 H 4.248081 4.444184 2.553214 2.977720 1.808496 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5349048 3.7587330 2.3802575 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 228.8300354193 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= 7.50D-03 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4724435. 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) = -231.602802236 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-02 8.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-05 7.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-07 7.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.09D-10 6.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-12 3.32D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15181 Alpha occ. eigenvalues -- -11.15090 -1.09236 -1.03906 -0.94466 -0.87850 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61201 Alpha occ. eigenvalues -- -0.56345 -0.54065 -0.52294 -0.50443 -0.48515 Alpha occ. eigenvalues -- -0.47665 -0.31347 -0.29209 Alpha virt. eigenvalues -- 0.14562 0.17070 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34067 0.35700 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38927 0.42538 0.43024 0.48108 0.53550 Alpha virt. eigenvalues -- 0.59316 0.63300 0.84106 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00492 1.01017 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09467 1.12983 1.16182 1.18655 Alpha virt. eigenvalues -- 1.25682 1.25791 1.31738 1.32588 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37366 1.40838 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46686 1.47399 1.61234 1.78583 Alpha virt. eigenvalues -- 1.84862 1.86662 1.97382 2.11086 2.63441 Alpha virt. eigenvalues -- 2.69597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342199 0.439273 -0.105839 -0.020012 -0.033005 0.081099 2 C 0.439273 5.281997 0.439219 -0.032994 -0.086041 -0.033005 3 C -0.105839 0.439219 5.342094 0.081189 -0.032994 -0.020012 4 C -0.020012 -0.032994 0.081189 5.342094 0.439219 -0.105839 5 C -0.033005 -0.086041 -0.032994 0.439219 5.281997 0.439273 6 C 0.081099 -0.033005 -0.020012 -0.105839 0.439273 5.342199 7 H 0.392445 -0.044215 0.003246 0.000120 0.000419 -0.009506 8 H -0.043428 0.407740 -0.043419 0.000470 -0.000296 0.000475 9 H 0.000475 -0.000296 0.000470 -0.043419 0.407740 -0.043428 10 H -0.016281 -0.000076 0.000331 0.000912 -0.054283 0.395204 11 H -0.009506 0.000419 0.000120 0.003246 -0.044215 0.392445 12 H 0.395204 -0.054283 0.000912 0.000331 -0.000076 -0.016281 13 H 0.003244 -0.044182 0.392448 -0.009486 0.000416 0.000120 14 H 0.000913 -0.054342 0.395202 -0.016303 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016303 0.395202 -0.054342 0.000913 16 H 0.000120 0.000416 -0.009486 0.392448 -0.044182 0.003244 7 8 9 10 11 12 1 C 0.392445 -0.043428 0.000475 -0.016281 -0.009506 0.395204 2 C -0.044215 0.407740 -0.000296 -0.000076 0.000419 -0.054283 3 C 0.003246 -0.043419 0.000470 0.000331 0.000120 0.000912 4 C 0.000120 0.000470 -0.043419 0.000912 0.003246 0.000331 5 C 0.000419 -0.000296 0.407740 -0.054283 -0.044215 -0.000076 6 C -0.009506 0.000475 -0.043428 0.395204 0.392445 -0.016281 7 H 0.468326 -0.002365 -0.000007 0.000227 -0.000082 -0.023481 8 H -0.002365 0.469642 0.000041 -0.000006 -0.000007 0.002370 9 H -0.000007 0.000041 0.469642 0.002370 -0.002365 -0.000006 10 H 0.000227 -0.000006 0.002370 0.477358 -0.023481 -0.001577 11 H -0.000082 -0.000007 -0.002365 -0.023481 0.468326 0.000227 12 H -0.023481 0.002370 -0.000006 -0.001577 0.000227 0.477358 13 H -0.000059 -0.002364 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002364 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003244 0.000913 0.000333 0.000120 2 C -0.044182 -0.054342 -0.000075 0.000416 3 C 0.392448 0.395202 -0.016303 -0.009486 4 C -0.009486 -0.016303 0.395202 0.392448 5 C 0.000416 -0.000075 -0.054342 -0.044182 6 C 0.000120 0.000333 0.000913 0.003244 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002364 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002364 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468318 -0.023494 0.000227 -0.000080 14 H -0.023494 0.477491 -0.001579 0.000227 15 H 0.000227 -0.001579 0.477491 -0.023494 16 H -0.000080 0.000227 -0.023494 0.468318 Mulliken charges: 1 1 C -0.427234 2 C -0.219553 3 C -0.427179 4 C -0.427179 5 C -0.219553 6 C -0.427234 7 H 0.214966 8 H 0.208787 9 H 0.208787 10 H 0.217662 11 H 0.214966 12 H 0.217662 13 H 0.214933 14 H 0.217618 15 H 0.217618 16 H 0.214933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005394 2 C -0.010766 3 C 0.005372 4 C 0.005372 5 C -0.010766 6 C 0.005394 APT charges: 1 1 C -0.985783 2 C -0.350694 3 C -0.986122 4 C -0.986122 5 C -0.350694 6 C -0.985783 7 H 0.528715 8 H 0.443861 9 H 0.443861 10 H 0.410578 11 H 0.528715 12 H 0.410578 13 H 0.529088 14 H 0.410357 15 H 0.410357 16 H 0.529088 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046490 2 C 0.093167 3 C -0.046678 4 C -0.046678 5 C 0.093167 6 C -0.046490 Electronic spatial extent (au): = 587.7946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1425 Y= -0.0692 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0603 YY= -35.7974 ZZ= -44.8219 XY= 0.1694 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8329 YY= 3.0958 ZZ= -5.9287 XY= 0.1694 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2846 YYY= 1.3941 ZZZ= 0.0000 XYY= -0.2884 XXY= -1.3866 XXZ= 0.0000 XZZ= -2.0279 YZZ= 0.9852 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5775 YYYY= -267.2316 ZZZZ= -435.1629 XXXY= -44.7616 XXXZ= 0.0000 YYYX= -41.7279 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2782 XXZZ= -83.8504 YYZZ= -108.6152 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0164 N-N= 2.288300354193D+02 E-N=-9.960052867518D+02 KE= 2.312128814115D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.756 10.513 68.998 0.000 0.000 59.553 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 -0.000116588 -0.000002197 -0.000030938 2 6 0.000089229 -0.000021275 0.000076795 3 6 0.000024199 0.000040400 0.000019210 4 6 0.000024199 0.000040400 -0.000019210 5 6 0.000089229 -0.000021275 -0.000076795 6 6 -0.000116588 -0.000002197 0.000030938 7 1 0.000002139 -0.000013922 0.000052990 8 1 0.000013556 -0.000012844 -0.000055055 9 1 0.000013556 -0.000012844 0.000055055 10 1 0.000010200 -0.000015876 0.000002893 11 1 0.000002139 -0.000013922 -0.000052990 12 1 0.000010200 -0.000015876 -0.000002893 13 1 -0.000021308 0.000031620 -0.000010946 14 1 -0.000001426 -0.000005906 0.000000588 15 1 -0.000001426 -0.000005906 -0.000000588 16 1 -0.000021308 0.000031620 0.000010946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116588 RMS 0.000040730 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 0.2906 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 0.702237 1.002641 1.048980 2 6 0 -0.367103 0.172959 1.389763 3 6 0 -0.364291 -1.161554 1.090937 4 6 0 -0.364291 -1.161554 -1.090937 5 6 0 -0.367103 0.172959 -1.389763 6 6 0 0.702237 1.002641 -1.048980 7 1 0 0.639494 2.051499 1.274546 8 1 0 -1.318293 0.644311 1.567796 9 1 0 -1.318293 0.644311 -1.567796 10 1 0 1.696705 0.597559 -1.110476 11 1 0 0.639494 2.051499 -1.274546 12 1 0 1.696705 0.597559 1.110476 13 1 0 -1.235593 -1.760362 1.277587 14 1 0 0.564862 -1.700248 1.081616 15 1 0 0.564862 -1.700248 -1.081616 16 1 0 -1.235593 -1.760362 -1.277587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395706 0.000000 3 C 2.413086 1.367563 0.000000 4 C 3.224975 2.816879 2.181874 0.000000 5 C 2.789145 2.779526 2.816879 1.367563 0.000000 6 C 2.097960 2.789145 3.224975 2.413086 1.395706 7 H 1.074672 2.134345 3.371203 4.114220 3.411846 8 H 2.116627 1.076397 2.097299 3.352630 3.142306 9 H 3.325426 3.142306 3.352630 2.097299 1.076397 10 H 2.411703 3.269677 3.491189 2.709717 2.125462 11 H 2.550061 3.411846 4.114220 3.371203 2.134345 12 H 1.075565 2.125462 2.709717 3.491189 3.269677 13 H 3.382548 2.122401 1.073581 2.593770 3.406870 14 H 2.706575 2.114809 1.074059 2.423531 3.238083 15 H 3.444405 3.238083 2.423531 1.074059 2.114809 16 H 4.099059 3.406870 2.593770 1.073581 2.122401 6 7 8 9 10 6 C 0.000000 7 H 2.550061 0.000000 8 H 3.325426 2.428807 0.000000 9 H 2.116627 3.727199 3.135591 0.000000 10 H 1.075565 2.986632 4.033056 3.049842 0.000000 11 H 1.074672 2.549092 3.727199 2.428807 1.805147 12 H 2.411703 1.805147 3.049842 4.033056 2.220953 13 H 4.099059 4.248087 2.423533 3.726324 4.456569 14 H 3.444405 3.757446 3.046244 4.007819 3.371388 15 H 2.706575 4.430878 4.007819 3.046244 2.561605 16 H 3.382548 4.955766 3.726324 2.423533 3.766442 11 12 13 14 15 11 H 0.000000 12 H 2.986632 0.000000 13 H 4.955766 3.766442 0.000000 14 H 4.430878 2.561605 1.812086 0.000000 15 H 3.757446 3.371388 2.968348 2.163232 0.000000 16 H 4.248087 4.456569 2.555174 2.968348 1.812086 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5348358 3.7581272 2.3799817 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 228.8269362609 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= 0.014150 -0.006816 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000010 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724407. 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) = -231.603911633 A.U. after 11 cycles NFock= 11 Conv=0.45D-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=4700805. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-02 8.55D-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= 2.37D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-05 7.47D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-07 7.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.37D-10 6.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.75D-12 3.04D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 0.002285276 0.001357605 -0.012722215 2 6 -0.001987665 -0.002963695 -0.000018128 3 6 0.000306349 0.001183239 0.011950312 4 6 0.000306349 0.001183239 -0.011950312 5 6 -0.001987665 -0.002963695 0.000018128 6 6 0.002285276 0.001357605 0.012722215 7 1 0.000053184 -0.000185411 0.000004167 8 1 -0.000035527 -0.000142321 0.000048526 9 1 -0.000035527 -0.000142321 -0.000048526 10 1 -0.000232277 0.000261836 -0.000681230 11 1 0.000053184 -0.000185410 -0.000004167 12 1 -0.000232277 0.000261836 0.000681230 13 1 -0.000024960 0.000109475 0.000106633 14 1 -0.000364380 0.000379271 -0.000640307 15 1 -0.000364380 0.000379271 0.000640307 16 1 -0.000024960 0.000109475 -0.000106633 ------------------------------------------------------------------- Cartesian Forces: Max 0.012722215 RMS 0.003692995 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 = 0.000005155 at pt 1 Maximum DWI gradient std dev = 0.028628864 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 0.29059 # 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 0.705466 1.005000 1.027084 2 6 0 -0.370265 0.167653 1.389497 3 6 0 -0.364276 -1.158853 1.111198 4 6 0 -0.364276 -1.158853 -1.111198 5 6 0 -0.370265 0.167653 -1.389497 6 6 0 0.705466 1.005000 -1.027084 7 1 0 0.640878 2.049766 1.273964 8 1 0 -1.319560 0.641932 1.569159 9 1 0 -1.319560 0.641932 -1.569159 10 1 0 1.698310 0.600340 -1.124058 11 1 0 0.640878 2.049766 -1.273964 12 1 0 1.698310 0.600340 1.124058 13 1 0 -1.237210 -1.759893 1.280181 14 1 0 0.563776 -1.696464 1.068464 15 1 0 0.563776 -1.696464 -1.068464 16 1 0 -1.237210 -1.759893 -1.280181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410564 0.000000 3 C 2.415302 1.355398 0.000000 4 C 3.224727 2.830747 2.222396 0.000000 5 C 2.774566 2.778994 2.830747 1.355398 0.000000 6 C 2.054169 2.774566 3.224727 2.415302 1.410564 7 H 1.075480 2.139652 3.366313 4.122447 3.414496 8 H 2.127532 1.076280 2.089287 3.367448 3.143207 9 H 3.312557 3.143207 3.367448 2.089287 1.076280 10 H 2.403519 3.283928 3.513601 2.710939 2.129949 11 H 2.527950 3.414496 4.122447 3.366313 2.139652 12 H 1.076519 2.129949 2.710939 3.513601 3.283928 13 H 3.388611 2.116359 1.073228 2.615714 3.405027 14 H 2.705494 2.109604 1.073375 2.429246 3.223188 15 H 3.421887 3.223188 2.429246 1.073375 2.109604 16 H 4.091711 3.405027 2.615714 1.073228 2.116359 6 7 8 9 10 6 C 0.000000 7 H 2.527950 0.000000 8 H 3.312557 2.431554 0.000000 9 H 2.127532 3.729432 3.138319 0.000000 10 H 1.076519 2.994913 4.045082 3.050801 0.000000 11 H 1.075480 2.547927 3.729432 2.431554 1.800408 12 H 2.403519 1.800408 3.050801 4.045082 2.248115 13 H 4.091711 4.247441 2.420547 3.727504 4.468595 14 H 3.421887 3.752655 3.043969 3.996512 3.371888 15 H 2.705494 4.418954 3.996512 3.043969 2.562337 16 H 3.388611 4.956246 3.727504 2.420547 3.769928 11 12 13 14 15 11 H 0.000000 12 H 2.994913 0.000000 13 H 4.956246 3.769928 0.000000 14 H 4.418954 2.562337 1.814497 0.000000 15 H 3.752655 3.371888 2.960356 2.136928 0.000000 16 H 4.247441 4.468595 2.560362 2.960356 1.814497 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5320482 3.7584811 2.3794009 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 228.8147653696 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= -0.000040 0.000119 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000004 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724437. 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) = -231.607027834 A.U. after 10 cycles NFock= 10 Conv=0.96D-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=4700847. 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= 4.91D-02 8.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-05 7.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 6.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-10 5.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-12 2.71D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 0.003791561 0.002333010 -0.023665788 2 6 -0.003401230 -0.004711307 -0.000428454 3 6 0.000241937 0.001874177 0.021478417 4 6 0.000241937 0.001874177 -0.021478417 5 6 -0.003401230 -0.004711307 0.000428454 6 6 0.003791561 0.002333010 0.023665788 7 1 0.000098096 -0.000253663 -0.000220244 8 1 -0.000094583 -0.000204032 0.000221220 9 1 -0.000094583 -0.000204032 -0.000221220 10 1 -0.000199748 0.000398555 -0.001109694 11 1 0.000098096 -0.000253662 0.000220244 12 1 -0.000199748 0.000398555 0.001109694 13 1 -0.000051990 0.000047354 0.000394504 14 1 -0.000384044 0.000515906 -0.001071517 15 1 -0.000384044 0.000515906 0.001071517 16 1 -0.000051990 0.000047354 -0.000394504 ------------------------------------------------------------------- Cartesian Forces: Max 0.023665788 RMS 0.006714737 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 = 0.000014062 at pt 27 Maximum DWI gradient std dev = 0.018401072 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 0.58109 # 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 0.708693 1.007188 1.004585 2 6 0 -0.373379 0.163289 1.388954 3 6 0 -0.364254 -1.156950 1.131232 4 6 0 -0.364254 -1.156950 -1.131232 5 6 0 -0.373379 0.163289 -1.388954 6 6 0 0.708693 1.007188 -1.004585 7 1 0 0.642018 2.047958 1.270867 8 1 0 -1.320627 0.640080 1.571962 9 1 0 -1.320627 0.640080 -1.571962 10 1 0 1.699047 0.603478 -1.135961 11 1 0 0.642018 2.047958 -1.270867 12 1 0 1.699047 0.603478 1.135961 13 1 0 -1.238161 -1.760028 1.285790 14 1 0 0.562303 -1.692563 1.056870 15 1 0 0.562303 -1.692563 -1.056870 16 1 0 -1.238161 -1.760028 -1.285790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425056 0.000000 3 C 2.418831 1.345189 0.000000 4 C 3.224348 2.845075 2.262464 0.000000 5 C 2.758999 2.777909 2.845075 1.345189 0.000000 6 C 2.009171 2.758999 3.224348 2.418831 1.425056 7 H 1.076361 2.144050 3.362070 4.129660 3.414331 8 H 2.138883 1.076150 2.082836 3.383966 3.145097 9 H 3.300228 3.145097 3.383966 2.082836 1.076150 10 H 2.392848 3.296045 3.535036 2.712257 2.133711 11 H 2.503064 3.414331 4.129660 3.362070 2.144050 12 H 1.077518 2.133711 2.712257 3.535036 3.296045 13 H 3.395114 2.111312 1.072989 2.639964 3.406061 14 H 2.704223 2.104749 1.072809 2.435812 3.209634 15 H 3.399954 3.209634 2.435812 1.072809 2.104749 16 H 4.085773 3.406061 2.639964 1.072989 2.111312 6 7 8 9 10 6 C 0.000000 7 H 2.503064 0.000000 8 H 3.300228 2.434082 0.000000 9 H 2.138883 3.730385 3.143924 0.000000 10 H 1.077518 2.999442 4.056183 3.051208 0.000000 11 H 1.076361 2.541733 3.730385 2.434082 1.795002 12 H 2.392848 1.795002 3.051208 4.056183 2.271922 13 H 4.085773 4.246887 2.418514 3.732836 4.480873 14 H 3.399954 3.747485 3.041705 3.987155 3.372314 15 H 2.704223 4.406383 3.987155 3.041705 2.563249 16 H 3.395114 4.957047 3.732836 2.418514 3.773036 11 12 13 14 15 11 H 0.000000 12 H 2.999442 0.000000 13 H 4.957047 3.773036 0.000000 14 H 4.406383 2.563249 1.816212 0.000000 15 H 3.747485 3.372314 2.955381 2.113741 0.000000 16 H 4.246887 4.480873 2.571579 2.955381 1.816212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5276970 3.7588831 2.3784794 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 228.7958738019 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= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= -0.000066 0.000132 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000018 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724381. 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) = -231.611647708 A.U. after 11 cycles NFock= 11 Conv=0.36D-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=4700771. 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= 4.85D-02 8.22D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-05 6.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 6.23D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 4.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-12 2.88D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004602255 0.002770035 -0.031700502 2 6 -0.004173771 -0.004966866 -0.000947079 3 6 0.000259726 0.001618282 0.027700741 4 6 0.000259726 0.001618282 -0.027700741 5 6 -0.004173771 -0.004966866 0.000947079 6 6 0.004602255 0.002770035 0.031700502 7 1 0.000109265 -0.000287780 -0.000538558 8 1 -0.000100588 -0.000194154 0.000394767 9 1 -0.000100588 -0.000194154 -0.000394767 10 1 -0.000224741 0.000493900 -0.001201136 11 1 0.000109265 -0.000287780 0.000538558 12 1 -0.000224741 0.000493900 0.001201136 13 1 -0.000046049 -0.000012088 0.000886153 14 1 -0.000426099 0.000578671 -0.001183634 15 1 -0.000426099 0.000578671 0.001183634 16 1 -0.000046049 -0.000012088 -0.000886153 ------------------------------------------------------------------- Cartesian Forces: Max 0.031700502 RMS 0.008784007 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 = 0.000014310 at pt 28 Maximum DWI gradient std dev = 0.011099816 at pt 24 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 0.87159 # 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 0.711717 1.009116 0.981553 2 6 0 -0.376269 0.159938 1.388123 3 6 0 -0.364194 -1.155814 1.151034 4 6 0 -0.364194 -1.155814 -1.151034 5 6 0 -0.376269 0.159938 -1.388123 6 6 0 0.711717 1.009116 -0.981553 7 1 0 0.642895 2.046109 1.265248 8 1 0 -1.321376 0.638882 1.575696 9 1 0 -1.321376 0.638882 -1.575696 10 1 0 1.698925 0.606842 -1.145395 11 1 0 0.642895 2.046109 -1.265248 12 1 0 1.698925 0.606842 1.145395 13 1 0 -1.238603 -1.760530 1.295020 14 1 0 0.560432 -1.688957 1.047451 15 1 0 0.560432 -1.688957 -1.047451 16 1 0 -1.238603 -1.760530 -1.295020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438790 0.000000 3 C 2.423475 1.336996 0.000000 4 C 3.223730 2.859837 2.302069 0.000000 5 C 2.742295 2.776246 2.859837 1.336996 0.000000 6 C 1.963106 2.742295 3.223730 2.423475 1.438790 7 H 1.077299 2.147426 3.358509 4.135814 3.411263 8 H 2.150243 1.076010 2.077851 3.401792 3.147512 9 H 3.287866 3.147512 3.401792 2.077851 1.076010 10 H 2.379141 3.305278 3.554856 2.713567 2.136603 11 H 2.475521 3.411263 4.135814 3.358509 2.147426 12 H 1.078540 2.136603 2.713567 3.554856 3.305278 13 H 3.401904 2.107246 1.072849 2.667106 3.410436 14 H 2.703115 2.100447 1.072336 2.443873 3.198100 15 H 3.379252 3.198100 2.443873 1.072336 2.100447 16 H 4.081357 3.410436 2.667106 1.072849 2.107246 6 7 8 9 10 6 C 0.000000 7 H 2.475521 0.000000 8 H 3.287866 2.436191 0.000000 9 H 2.150243 3.729559 3.151392 0.000000 10 H 1.078540 2.999648 4.065412 3.050968 0.000000 11 H 1.077299 2.530497 3.729559 2.436191 1.789149 12 H 2.379141 1.789149 3.050968 4.065412 2.290789 13 H 4.081357 4.246342 2.417190 3.742330 4.493233 14 H 3.379252 3.742319 3.039585 3.980067 3.372748 15 H 2.703115 4.393870 3.980067 3.039585 2.564459 16 H 3.401904 4.958378 3.742330 2.417190 3.775700 11 12 13 14 15 11 H 0.000000 12 H 2.999648 0.000000 13 H 4.958378 3.775700 0.000000 14 H 4.393870 2.564459 1.817400 0.000000 15 H 3.742319 3.372748 2.954458 2.094902 0.000000 16 H 4.246342 4.493233 2.590040 2.954458 1.817400 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5224070 3.7593182 2.3773424 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 228.7779891835 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= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= -0.000094 0.000139 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000024 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724364. 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) = -231.617208917 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700746. 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= 4.79D-02 7.84D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-05 6.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-10 3.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-12 2.89D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.65D-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 0.004728198 0.002693451 -0.036518191 2 6 -0.004312865 -0.004166148 -0.001577222 3 6 0.000305848 0.000868195 0.030992051 4 6 0.000305848 0.000868195 -0.030992051 5 6 -0.004312865 -0.004166148 0.001577222 6 6 0.004728198 0.002693451 0.036518191 7 1 0.000089151 -0.000300321 -0.000957927 8 1 -0.000064995 -0.000117085 0.000556068 9 1 -0.000064995 -0.000117085 -0.000556068 10 1 -0.000285421 0.000549543 -0.001001324 11 1 0.000089151 -0.000300321 0.000957927 12 1 -0.000285421 0.000549543 0.001001324 13 1 -0.000003307 -0.000080227 0.001516594 14 1 -0.000456610 0.000552593 -0.001040137 15 1 -0.000456610 0.000552593 0.001040137 16 1 -0.000003307 -0.000080227 -0.001516594 ------------------------------------------------------------------- Cartesian Forces: Max 0.036518191 RMS 0.009936506 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 = 0.000011944 at pt 33 Maximum DWI gradient std dev = 0.007742172 at pt 24 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 1.16207 # 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 0.714428 1.010710 0.958217 2 6 0 -0.378862 0.157567 1.386954 3 6 0 -0.364086 -1.155331 1.170635 4 6 0 -0.364086 -1.155331 -1.170635 5 6 0 -0.378862 0.157567 -1.386954 6 6 0 0.714428 1.010710 -0.958217 7 1 0 0.643461 2.044309 1.256856 8 1 0 -1.321676 0.638475 1.580215 9 1 0 -1.321676 0.638475 -1.580215 10 1 0 1.698063 0.610335 -1.151916 11 1 0 0.643461 2.044309 -1.256856 12 1 0 1.698063 0.610335 1.151916 13 1 0 -1.238504 -1.761379 1.308420 14 1 0 0.558238 -1.685890 1.040469 15 1 0 0.558238 -1.685890 -1.040469 16 1 0 -1.238504 -1.761379 -1.308420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451534 0.000000 3 C 2.429002 1.330682 0.000000 4 C 3.222877 2.874923 2.341270 0.000000 5 C 2.724512 2.773908 2.874923 1.330682 0.000000 6 C 1.916434 2.724512 3.222877 2.429002 1.451534 7 H 1.078215 2.149852 3.355634 4.140720 3.405095 8 H 2.161286 1.075881 2.074241 3.420804 3.150280 9 H 3.275350 3.150280 3.420804 2.074241 1.075881 10 H 2.362308 3.311265 3.572713 2.714846 2.138659 11 H 2.445386 3.405095 4.140720 3.355634 2.149852 12 H 1.079518 2.138659 2.714846 3.572713 3.311265 13 H 3.408969 2.104164 1.072794 2.697705 3.418535 14 H 2.702372 2.096794 1.071969 2.453804 3.188867 15 H 3.360178 3.188867 2.453804 1.071969 2.096794 16 H 4.078734 3.418535 2.697705 1.072794 2.104164 6 7 8 9 10 6 C 0.000000 7 H 2.445386 0.000000 8 H 3.275350 2.437764 0.000000 9 H 2.161286 3.726541 3.160431 0.000000 10 H 1.079518 2.995104 4.072365 3.050091 0.000000 11 H 1.078215 2.513712 3.726541 2.437764 1.783109 12 H 2.362308 1.783109 3.050091 4.072365 2.303831 13 H 4.078734 4.245905 2.416628 3.756386 4.505742 14 H 3.360178 3.737442 3.037775 3.975517 3.373188 15 H 2.702372 4.381706 3.975517 3.037775 2.565984 16 H 3.408969 4.960413 3.756386 2.416628 3.777956 11 12 13 14 15 11 H 0.000000 12 H 2.995104 0.000000 13 H 4.960413 3.777956 0.000000 14 H 4.381706 2.565984 1.818180 0.000000 15 H 3.737442 3.373188 2.958253 2.080937 0.000000 16 H 4.245905 4.505742 2.616840 2.958253 1.818180 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5167523 3.7595255 2.3760281 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 228.7666804768 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= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= -0.000110 0.000142 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000028 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724364. 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) = -231.623236204 A.U. after 11 cycles NFock= 11 Conv=0.30D-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=4700746. 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= 4.74D-02 7.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-05 6.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 4.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-12 2.84D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004308754 0.002236394 -0.038434594 2 6 -0.003986377 -0.002924379 -0.002240935 3 6 0.000378187 0.000087871 0.032138329 4 6 0.000378187 0.000087870 -0.032138329 5 6 -0.003986377 -0.002924379 0.002240935 6 6 0.004308754 0.002236394 0.038434594 7 1 0.000049805 -0.000286640 -0.001377226 8 1 0.000004105 -0.000002367 0.000676729 9 1 0.000004104 -0.000002367 -0.000676729 10 1 -0.000341999 0.000565331 -0.000634279 11 1 0.000049805 -0.000286640 0.001377226 12 1 -0.000341999 0.000565331 0.000634279 13 1 0.000061942 -0.000135337 0.002187995 14 1 -0.000474415 0.000459130 -0.000747895 15 1 -0.000474415 0.000459130 0.000747895 16 1 0.000061942 -0.000135337 -0.002187995 ------------------------------------------------------------------- Cartesian Forces: Max 0.038434594 RMS 0.010352849 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009524 at pt 45 Maximum DWI gradient std dev = 0.005990701 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 1.45256 # 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 0.716741 1.011917 0.934883 2 6 0 -0.381115 0.156060 1.385417 3 6 0 -0.363914 -1.155328 1.190119 4 6 0 -0.363914 -1.155328 -1.190119 5 6 0 -0.381115 0.156060 -1.385417 6 6 0 0.716741 1.011917 -0.934883 7 1 0 0.643686 2.042614 1.245827 8 1 0 -1.321405 0.638931 1.585365 9 1 0 -1.321405 0.638931 -1.585365 10 1 0 1.696628 0.613865 -1.155417 11 1 0 0.643686 2.042614 -1.245827 12 1 0 1.696628 0.613865 1.155417 13 1 0 -1.237838 -1.762463 1.326339 14 1 0 0.555756 -1.683552 1.036005 15 1 0 0.555756 -1.683552 -1.036005 16 1 0 -1.237838 -1.762463 -1.326339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463134 0.000000 3 C 2.435142 1.325962 0.000000 4 C 3.221863 2.890228 2.380238 0.000000 5 C 2.705840 2.770834 2.890228 1.325962 0.000000 6 C 1.869766 2.705840 3.221863 2.435142 1.463134 7 H 1.079055 2.151462 3.353386 4.144385 3.395991 8 H 2.171701 1.075774 2.071805 3.440853 3.153230 9 H 3.262638 3.153230 3.440853 2.071805 1.075774 10 H 2.342643 3.313977 3.588512 2.716078 2.139977 11 H 2.413125 3.395991 4.144385 3.353386 2.151462 12 H 1.080398 2.139977 2.716078 3.588512 3.313977 13 H 3.416256 2.101950 1.072805 2.732199 3.430499 14 H 2.702165 2.093798 1.071711 2.465855 3.182009 15 H 3.343033 3.182009 2.465855 1.071711 2.093798 16 H 4.078074 3.430499 2.732199 1.072805 2.101950 6 7 8 9 10 6 C 0.000000 7 H 2.413125 0.000000 8 H 3.262638 2.438687 0.000000 9 H 2.171701 3.721231 3.170731 0.000000 10 H 1.080398 2.985965 4.076891 3.048608 0.000000 11 H 1.079055 2.491655 3.721231 2.438687 1.777129 12 H 2.342643 1.777129 3.048608 4.076891 2.310834 13 H 4.078074 4.245613 2.416770 3.775142 4.518532 14 H 3.343033 3.733105 3.036357 3.973568 3.373728 15 H 2.702165 4.370218 3.973568 3.036357 2.567873 16 H 3.416256 4.963344 3.775142 2.416770 3.779847 11 12 13 14 15 11 H 0.000000 12 H 2.985965 0.000000 13 H 4.963344 3.779847 0.000000 14 H 4.370218 2.567873 1.818653 0.000000 15 H 3.733105 3.373728 2.967132 2.072009 0.000000 16 H 4.245613 4.518532 2.652677 2.967132 1.818653 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5113981 3.7590114 2.3744949 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 228.7667716564 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= -0.000113 0.000144 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000028 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724366. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.629373112 A.U. after 11 cycles NFock= 11 Conv=0.24D-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=4700758. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-02 6.93D-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= 2.42D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 7.47D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 4.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-10 3.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-12 2.79D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.46D-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 0.003549239 0.001572492 -0.037923688 2 6 -0.003396902 -0.001687528 -0.002846630 3 6 0.000472452 -0.000462652 0.031891405 4 6 0.000472452 -0.000462652 -0.031891405 5 6 -0.003396902 -0.001687528 0.002846630 6 6 0.003549239 0.001572492 0.037923688 7 1 0.000001800 -0.000258838 -0.001699501 8 1 0.000091880 0.000120609 0.000747326 9 1 0.000091880 0.000120609 -0.000747326 10 1 -0.000374225 0.000546813 -0.000229051 11 1 0.000001800 -0.000258838 0.001699501 12 1 -0.000374225 0.000546813 0.000229051 13 1 0.000138049 -0.000157552 0.002813029 14 1 -0.000482292 0.000326654 -0.000402504 15 1 -0.000482292 0.000326654 0.000402504 16 1 0.000138049 -0.000157552 -0.002813029 ------------------------------------------------------------------- Cartesian Forces: Max 0.037923688 RMS 0.010217941 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= -0.0018573767 Current lowest Hessian eigenvalue = 0.0005944188 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007356 at pt 33 Maximum DWI gradient std dev = 0.004785306 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 1.74304 # 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 0.718601 1.012708 0.911906 2 6 0 -0.383015 0.155261 1.383506 3 6 0 -0.363658 -1.155621 1.209653 4 6 0 -0.363658 -1.155621 -1.209653 5 6 0 -0.383015 0.155261 -1.383506 6 6 0 0.718601 1.012708 -0.911906 7 1 0 0.643543 2.041026 1.232650 8 1 0 -1.320478 0.640259 1.591004 9 1 0 -1.320478 0.640259 -1.591004 10 1 0 1.694787 0.617341 -1.156119 11 1 0 0.643543 2.041026 -1.232650 12 1 0 1.694787 0.617341 1.156119 13 1 0 -1.236585 -1.763587 1.349002 14 1 0 0.552987 -1.682070 1.034020 15 1 0 0.552987 -1.682070 -1.034020 16 1 0 -1.236585 -1.763587 -1.349002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473493 0.000000 3 C 2.441636 1.322501 0.000000 4 C 3.220861 2.905729 2.419306 0.000000 5 C 2.686576 2.767012 2.905729 1.322501 0.000000 6 C 1.823812 2.686576 3.220861 2.441636 1.473493 7 H 1.079791 2.152368 3.351646 4.147029 3.384406 8 H 2.181223 1.075693 2.070293 3.461844 3.156227 9 H 3.249788 3.156227 3.461844 2.070293 1.075693 10 H 2.320772 3.313680 3.602425 2.717251 2.140673 11 H 2.379536 3.384406 4.147029 3.351646 2.152368 12 H 1.081154 2.140673 2.717251 3.602425 3.313680 13 H 3.423685 2.100416 1.072867 2.770982 3.446326 14 H 2.702623 2.091417 1.071557 2.480213 3.177471 15 H 3.328046 3.177471 2.480213 1.071557 2.091417 16 H 4.079494 3.446326 2.770982 1.072867 2.100416 6 7 8 9 10 6 C 0.000000 7 H 2.379536 0.000000 8 H 3.249788 2.438841 0.000000 9 H 2.181223 3.713832 3.182008 0.000000 10 H 1.081154 2.972913 4.079097 3.046550 0.000000 11 H 1.079791 2.465301 3.713832 2.438841 1.771398 12 H 2.320772 1.771398 3.046550 4.079097 2.312238 13 H 4.079494 4.245409 2.417452 3.798572 4.531820 14 H 3.328046 3.729491 3.035344 3.974146 3.374568 15 H 2.702623 4.359753 3.974146 3.035344 2.570196 16 H 3.423685 4.967383 3.798572 2.417452 3.781397 11 12 13 14 15 11 H 0.000000 12 H 2.972913 0.000000 13 H 4.967383 3.781397 0.000000 14 H 4.359753 2.570196 1.818908 0.000000 15 H 3.729491 3.374568 2.981277 2.068041 0.000000 16 H 4.245409 4.531820 2.698005 2.981277 1.818908 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5069851 3.7569948 2.3725794 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 228.7795520765 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= -0.000105 0.000145 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000025 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724421. 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) = -231.635357848 A.U. after 11 cycles NFock= 11 Conv=0.20D-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=4700828. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-02 6.44D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-05 7.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 4.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.96D-10 3.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-12 2.73D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.33D-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 0.002636770 0.000846254 -0.035423726 2 6 -0.002707754 -0.000676309 -0.003301714 3 6 0.000582879 -0.000715073 0.030804645 4 6 0.000582879 -0.000715073 -0.030804645 5 6 -0.002707754 -0.000676309 0.003301714 6 6 0.002636770 0.000846254 0.035423726 7 1 -0.000047746 -0.000230036 -0.001860527 8 1 0.000182236 0.000230001 0.000770037 9 1 0.000182236 0.000230001 -0.000770037 10 1 -0.000379078 0.000500905 0.000117756 11 1 -0.000047746 -0.000230036 0.001860527 12 1 -0.000379078 0.000500905 -0.000117756 13 1 0.000216554 -0.000136690 0.003330697 14 1 -0.000483860 0.000180948 -0.000065456 15 1 -0.000483860 0.000180948 0.000065456 16 1 0.000216554 -0.000136690 -0.003330697 ------------------------------------------------------------------- Cartesian Forces: Max 0.035423726 RMS 0.009676026 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 = 0.000005798 at pt 33 Maximum DWI gradient std dev = 0.003972436 at pt 47 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 2.03353 # 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 0.719980 1.013071 0.889706 2 6 0 -0.384572 0.155019 1.381249 3 6 0 -0.363292 -1.156043 1.229498 4 6 0 -0.363292 -1.156043 -1.229498 5 6 0 -0.384572 0.155019 -1.381249 6 6 0 0.719980 1.013071 -0.889706 7 1 0 0.643006 2.039491 1.218074 8 1 0 -1.318846 0.642422 1.597020 9 1 0 -1.318846 0.642422 -1.597020 10 1 0 1.692676 0.620671 -1.154500 11 1 0 0.643006 2.039491 -1.218074 12 1 0 1.692676 0.620671 1.154500 13 1 0 -1.234719 -1.764494 1.376623 14 1 0 0.549903 -1.681527 1.034457 15 1 0 0.549903 -1.681527 -1.034457 16 1 0 -1.234719 -1.764494 -1.376623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482532 0.000000 3 C 2.448263 1.319986 0.000000 4 C 3.220180 2.921529 2.458996 0.000000 5 C 2.667119 2.762497 2.921529 1.319986 0.000000 6 C 1.779413 2.667119 3.220180 2.448263 1.482532 7 H 1.080411 2.152621 3.350254 4.149058 3.370999 8 H 2.189631 1.075633 2.069452 3.483786 3.159195 9 H 3.236973 3.159195 3.483786 2.069452 1.075633 10 H 2.297585 3.310863 3.614854 2.718334 2.140842 11 H 2.345677 3.370999 4.149058 3.350254 2.152621 12 H 1.081773 2.140842 2.718334 3.614854 3.310863 13 H 3.431152 2.099358 1.072960 2.814510 3.465997 14 H 2.703837 2.089595 1.071495 2.497109 3.175181 15 H 3.315447 3.175181 2.497109 1.071495 2.089595 16 H 4.083132 3.465997 2.814510 1.072960 2.099358 6 7 8 9 10 6 C 0.000000 7 H 2.345677 0.000000 8 H 3.236973 2.438086 0.000000 9 H 2.189631 3.704783 3.194040 0.000000 10 H 1.081773 2.957020 4.079289 3.043938 0.000000 11 H 1.080411 2.436148 3.704783 2.438086 1.766041 12 H 2.297585 1.766041 3.043938 4.079289 2.309001 13 H 4.083132 4.245149 2.418449 3.826601 4.545904 14 H 3.315447 3.726708 3.034705 3.977139 3.376030 15 H 2.703837 4.350694 3.977139 3.034705 2.573024 16 H 3.431152 4.972787 3.826601 2.418449 3.782591 11 12 13 14 15 11 H 0.000000 12 H 2.957020 0.000000 13 H 4.972787 3.782591 0.000000 14 H 4.350694 2.573024 1.819021 0.000000 15 H 3.726708 3.376030 3.000845 2.068914 0.000000 16 H 4.245149 4.545904 2.753247 3.000845 1.819021 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5040700 3.7523443 2.3699616 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 228.8004751666 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= -0.000091 0.000146 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000018 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724421. 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) = -231.640993400 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700828. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-02 5.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-05 8.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 5.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-10 3.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-12 2.83D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 0.001715522 0.000162064 -0.031309167 2 6 -0.002033138 0.000042282 -0.003520918 3 6 0.000700076 -0.000710438 0.029229571 4 6 0.000700076 -0.000710438 -0.029229571 5 6 -0.002033138 0.000042282 0.003520918 6 6 0.001715522 0.000162064 0.031309167 7 1 -0.000093631 -0.000207706 -0.001836243 8 1 0.000260666 0.000312560 0.000752038 9 1 0.000260666 0.000312560 -0.000752038 10 1 -0.000361321 0.000432979 0.000351238 11 1 -0.000093631 -0.000207706 0.001836243 12 1 -0.000361321 0.000432979 -0.000351238 13 1 0.000292060 -0.000072671 0.003703648 14 1 -0.000480233 0.000040931 0.000233563 15 1 -0.000480233 0.000040931 -0.000233563 16 1 0.000292060 -0.000072671 -0.003703648 ------------------------------------------------------------------- Cartesian Forces: Max 0.031309167 RMS 0.008836051 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 = 0.000004726 at pt 33 Maximum DWI gradient std dev = 0.003552177 at pt 71 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 2.32401 # 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 0.720869 1.013005 0.868813 2 6 0 -0.385815 0.155200 1.378721 3 6 0 -0.362787 -1.156460 1.250003 4 6 0 -0.362787 -1.156460 -1.250003 5 6 0 -0.385815 0.155200 -1.378721 6 6 0 0.720869 1.013005 -0.868813 7 1 0 0.642050 2.037926 1.203034 8 1 0 -1.316506 0.645361 1.603332 9 1 0 -1.316506 0.645361 -1.603332 10 1 0 1.690399 0.623737 -1.151218 11 1 0 0.642050 2.037926 -1.203034 12 1 0 1.690399 0.623737 1.151218 13 1 0 -1.232196 -1.764885 1.409466 14 1 0 0.546466 -1.681982 1.037337 15 1 0 0.546466 -1.681982 -1.037337 16 1 0 -1.232196 -1.764885 -1.409466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490163 0.000000 3 C 2.454830 1.318161 0.000000 4 C 3.220289 2.937885 2.500006 0.000000 5 C 2.648015 2.757442 2.937885 1.318161 0.000000 6 C 1.737625 2.648015 3.220289 2.454830 1.490163 7 H 1.080917 2.152216 3.349031 4.151047 3.356580 8 H 2.196720 1.075590 2.069052 3.506802 3.162133 9 H 3.224525 3.162133 3.506802 2.069052 1.075590 10 H 2.274212 3.306173 3.626366 2.719270 2.140549 11 H 2.312839 3.356580 4.151047 3.349031 2.152216 12 H 1.082253 2.140549 2.719270 3.626366 3.306173 13 H 3.438523 2.098578 1.073071 2.863360 3.489566 14 H 2.705877 2.088284 1.071513 2.516911 3.175173 15 H 3.305568 3.175173 2.516911 1.071513 2.088284 16 H 4.089216 3.489566 2.863360 1.073071 2.098578 6 7 8 9 10 6 C 0.000000 7 H 2.312839 0.000000 8 H 3.224525 2.436272 0.000000 9 H 2.196720 3.694709 3.206665 0.000000 10 H 1.082253 2.939638 4.077928 3.040782 0.000000 11 H 1.080917 2.406068 3.694709 2.436272 1.761151 12 H 2.274212 1.761151 3.040782 4.077928 2.302436 13 H 4.089216 4.244619 2.419499 3.859190 4.561160 14 H 3.305568 3.724824 3.034393 3.982503 3.378564 15 H 2.705877 4.343515 3.982503 3.034393 2.576411 16 H 3.438523 4.979893 3.859190 2.419499 3.783354 11 12 13 14 15 11 H 0.000000 12 H 2.939638 0.000000 13 H 4.979893 3.783354 0.000000 14 H 4.343515 2.576411 1.819063 0.000000 15 H 3.724824 3.378564 3.026113 2.074675 0.000000 16 H 4.244619 4.561160 2.818932 3.026113 1.819063 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5031100 3.7435050 2.3661345 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 228.8171744354 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= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= -0.000074 0.000146 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000007 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724421. 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) = -231.646132755 A.U. after 11 cycles NFock= 11 Conv=0.20D-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=4700828. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-02 5.51D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-05 8.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 5.03D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D-10 3.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-12 2.80D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.39D-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 0.000889372 -0.000408938 -0.025960492 2 6 -0.001449472 0.000476165 -0.003430554 3 6 0.000810384 -0.000529964 0.027366441 4 6 0.000810384 -0.000529964 -0.027366441 5 6 -0.001449472 0.000476165 0.003430554 6 6 0.000889372 -0.000408937 0.025960492 7 1 -0.000130619 -0.000192224 -0.001639535 8 1 0.000315226 0.000361646 0.000701770 9 1 0.000315226 0.000361646 -0.000701770 10 1 -0.000326793 0.000347173 0.000453769 11 1 -0.000130619 -0.000192224 0.001639535 12 1 -0.000326793 0.000347173 -0.000453769 13 1 0.000361356 0.000026757 0.003909430 14 1 -0.000469453 -0.000080615 0.000486190 15 1 -0.000469453 -0.000080615 -0.000486190 16 1 0.000361356 0.000026757 -0.003909430 ------------------------------------------------------------------- Cartesian Forces: Max 0.027366441 RMS 0.007795933 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 = 0.000003906 at pt 29 Maximum DWI gradient std dev = 0.003541623 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 = 0.29044 NET REACTION COORDINATE UP TO THIS POINT = 2.61445 # 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 0.721277 1.012519 0.849925 2 6 0 -0.386792 0.155688 1.376083 3 6 0 -0.362107 -1.156760 1.271566 4 6 0 -0.362107 -1.156760 -1.271566 5 6 0 -0.386792 0.155688 -1.376083 6 6 0 0.721277 1.012519 -0.849925 7 1 0 0.640674 2.036256 1.188608 8 1 0 -1.313520 0.648984 1.609870 9 1 0 -1.313520 0.648984 -1.609870 10 1 0 1.688038 0.626375 -1.147051 11 1 0 0.640674 2.036256 -1.188608 12 1 0 1.688038 0.626375 1.147051 13 1 0 -1.228961 -1.764421 1.447777 14 1 0 0.542649 -1.683484 1.042845 15 1 0 0.542649 -1.683484 -1.042845 16 1 0 -1.228961 -1.764421 -1.447777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496268 0.000000 3 C 2.461153 1.316834 0.000000 4 C 3.221835 2.955194 2.543132 0.000000 5 C 2.630036 2.752166 2.955194 1.316834 0.000000 6 C 1.699850 2.630036 3.221835 2.461153 1.496268 7 H 1.081314 2.151132 3.347806 4.153719 3.342135 8 H 2.202289 1.075558 2.068901 3.531087 3.165136 9 H 3.212966 3.165136 3.531087 2.068901 1.075558 10 H 2.252033 3.300405 3.637633 2.719958 2.139841 11 H 2.282576 3.342135 4.153719 3.347806 2.151132 12 H 1.082598 2.139841 2.719958 3.637633 3.300405 13 H 3.445613 2.097905 1.073190 2.918135 3.517136 14 H 2.708792 2.087452 1.071603 2.540181 3.177676 15 H 3.298927 3.177676 2.540181 1.071603 2.087452 16 H 4.098080 3.517136 2.918135 1.073190 2.097905 6 7 8 9 10 6 C 0.000000 7 H 2.282576 0.000000 8 H 3.212966 2.433282 0.000000 9 H 2.202289 3.684411 3.219741 0.000000 10 H 1.082598 2.922335 4.075596 3.037115 0.000000 11 H 1.081314 2.377217 3.684411 2.433282 1.756833 12 H 2.252033 1.756833 3.037115 4.075596 2.294103 13 H 4.098080 4.243566 2.420320 3.896265 4.577982 14 H 3.298927 3.723885 3.034351 3.990322 3.382752 15 H 2.708792 4.338831 3.990322 3.034351 2.580353 16 H 3.445613 4.989109 3.896265 2.420320 3.783547 11 12 13 14 15 11 H 0.000000 12 H 2.922335 0.000000 13 H 4.989109 3.783547 0.000000 14 H 4.338831 2.580353 1.819099 0.000000 15 H 3.723885 3.382752 3.057507 2.085690 0.000000 16 H 4.243566 4.577982 2.895553 3.057507 1.819099 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5044536 3.7284768 2.3603916 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 228.8077740607 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= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= -0.000054 0.000145 0.000000 Rot= 1.000000 0.000000 0.000000 0.000008 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.650682212 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 4.67D-02 5.30D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-03 1.26D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 7.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 4.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.38D-10 3.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-12 2.74D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.53D-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 0.000230689 -0.000821783 -0.019888603 2 6 -0.001005815 0.000662705 -0.002978434 3 6 0.000896521 -0.000258750 0.025321497 4 6 0.000896521 -0.000258750 -0.025321497 5 6 -0.001005815 0.000662705 0.002978434 6 6 0.000230689 -0.000821783 0.019888603 7 1 -0.000152562 -0.000179169 -0.001315675 8 1 0.000336784 0.000375328 0.000627941 9 1 0.000336784 0.000375328 -0.000627941 10 1 -0.000280308 0.000248734 0.000438164 11 1 -0.000152562 -0.000179169 0.001315675 12 1 -0.000280308 0.000248734 -0.000438164 13 1 0.000421690 0.000147490 0.003934141 14 1 -0.000446999 -0.000174555 0.000694584 15 1 -0.000446999 -0.000174555 -0.000694584 16 1 0.000421690 0.000147490 -0.003934141 ------------------------------------------------------------------- Cartesian Forces: Max 0.025321497 RMS 0.006670248 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 = 0.000003028 at pt 28 Maximum DWI gradient std dev = 0.003931922 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 = 0.29035 NET REACTION COORDINATE UP TO THIS POINT = 2.90480 # 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 0.721239 1.011643 0.833900 2 6 0 -0.387572 0.156371 1.373630 3 6 0 -0.361221 -1.156857 1.294513 4 6 0 -0.361221 -1.156857 -1.294513 5 6 0 -0.387572 0.156371 -1.373630 6 6 0 0.721239 1.011643 -0.833900 7 1 0 0.638944 2.034442 1.175950 8 1 0 -1.310064 0.653137 1.616533 9 1 0 -1.310064 0.653137 -1.616533 10 1 0 1.685680 0.628369 -1.142848 11 1 0 0.638944 2.034442 -1.175950 12 1 0 1.685680 0.628369 1.142848 13 1 0 -1.224977 -1.762769 1.491446 14 1 0 0.538502 -1.686027 1.051334 15 1 0 0.538502 -1.686027 -1.051334 16 1 0 -1.224977 -1.762769 -1.491446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500753 0.000000 3 C 2.467037 1.315873 0.000000 4 C 3.225562 2.973929 2.589027 0.000000 5 C 2.614219 2.747261 2.973929 1.315873 0.000000 6 C 1.667799 2.614219 3.225562 2.467037 1.500753 7 H 1.081614 2.149411 3.346457 4.157873 3.328851 8 H 2.206180 1.075532 2.068835 3.556765 3.168414 9 H 3.203020 3.168414 3.556765 2.068835 1.075532 10 H 2.232617 3.294514 3.649324 2.720264 2.138789 11 H 2.256632 3.328851 4.157873 3.346457 2.149411 12 H 1.082819 2.138789 2.720264 3.649324 3.294514 13 H 3.452171 2.097195 1.073307 2.979056 3.548663 14 H 2.712581 2.087084 1.071755 2.567591 3.183158 15 H 3.296198 3.183158 2.567591 1.071755 2.087084 16 H 4.110030 3.548663 2.979056 1.073307 2.097195 6 7 8 9 10 6 C 0.000000 7 H 2.256632 0.000000 8 H 3.203020 2.429146 0.000000 9 H 2.206180 3.674861 3.233066 0.000000 10 H 1.082819 2.906807 4.072994 3.033064 0.000000 11 H 1.081614 2.351900 3.674861 2.429146 1.753224 12 H 2.232617 1.753224 3.033064 4.072994 2.285696 13 H 4.110030 4.241763 2.420638 3.937433 4.596626 14 H 3.296198 3.723911 3.034524 4.000800 3.389230 15 H 2.712581 4.337370 4.000800 3.034524 2.584729 16 H 3.452171 5.000802 3.937433 2.420638 3.782987 11 12 13 14 15 11 H 0.000000 12 H 2.906807 0.000000 13 H 5.000802 3.782987 0.000000 14 H 4.337370 2.584729 1.819188 0.000000 15 H 3.723911 3.389230 3.095396 2.102668 0.000000 16 H 4.241763 4.596626 2.982892 3.095396 1.819188 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5082800 3.7050718 2.3519070 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 228.7415439609 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= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= -0.000032 0.000141 0.000000 Rot= 1.000000 0.000000 0.000000 0.000026 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.654616206 A.U. after 11 cycles NFock= 11 Conv=0.23D-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= 4.66D-02 5.26D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-03 1.28D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-07 4.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-10 3.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-12 2.64D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218434 -0.001059552 -0.013840255 2 6 -0.000723863 0.000656169 -0.002164916 3 6 0.000941786 0.000028760 0.023159519 4 6 0.000941786 0.000028760 -0.023159519 5 6 -0.000723863 0.000656169 0.002164916 6 6 -0.000218434 -0.001059552 0.013840255 7 1 -0.000153684 -0.000163542 -0.000937571 8 1 0.000320600 0.000356458 0.000540393 9 1 0.000320600 0.000356458 -0.000540393 10 1 -0.000227098 0.000146780 0.000342529 11 1 -0.000153684 -0.000163542 0.000937571 12 1 -0.000227098 0.000146780 -0.000342529 13 1 0.000467899 0.000268644 0.003775141 14 1 -0.000407206 -0.000233718 0.000862531 15 1 -0.000407206 -0.000233718 -0.000862531 16 1 0.000467899 0.000268644 -0.003775141 ------------------------------------------------------------------- Cartesian Forces: Max 0.023159519 RMS 0.005600463 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 = 0.000001970 at pt 33 Maximum DWI gradient std dev = 0.004627101 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 = 0.29023 NET REACTION COORDINATE UP TO THIS POINT = 3.19503 # 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 0.720829 1.010436 0.821474 2 6 0 -0.388253 0.157136 1.371816 3 6 0 -0.360117 -1.156686 1.318902 4 6 0 -0.360117 -1.156686 -1.318902 5 6 0 -0.388253 0.157136 -1.371816 6 6 0 0.720829 1.010436 -0.821474 7 1 0 0.637055 2.032510 1.166021 8 1 0 -1.306471 0.657566 1.623153 9 1 0 -1.306471 0.657566 -1.623153 10 1 0 1.683421 0.629492 -1.139361 11 1 0 0.637055 2.032510 -1.166021 12 1 0 1.683421 0.629492 1.139361 13 1 0 -1.220297 -1.759717 1.539450 14 1 0 0.534225 -1.689470 1.063188 15 1 0 0.534225 -1.689470 -1.063188 16 1 0 -1.220297 -1.759717 -1.539450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503682 0.000000 3 C 2.472305 1.315187 0.000000 4 C 3.232038 2.994475 2.637804 0.000000 5 C 2.601674 2.743632 2.994475 1.315187 0.000000 6 C 1.642949 2.601674 3.232038 2.472305 1.503682 7 H 1.081834 2.147239 3.344950 4.164152 3.317967 8 H 2.208427 1.075512 2.068735 3.583683 3.172286 9 H 3.195413 3.172286 3.583683 2.068735 1.075512 10 H 2.217336 3.289524 3.661904 2.720058 2.137520 11 H 2.236469 3.317967 4.164152 3.344950 2.147239 12 H 1.082938 2.137520 2.720058 3.661904 3.289524 13 H 3.457919 2.096359 1.073404 3.045280 3.583586 14 H 2.717120 2.087144 1.071960 2.599627 3.192204 15 H 3.297919 3.192204 2.599627 1.071960 2.087144 16 H 4.125006 3.583586 3.045280 1.073404 2.096359 6 7 8 9 10 6 C 0.000000 7 H 2.236469 0.000000 8 H 3.195413 2.424198 0.000000 9 H 2.208427 3.667050 3.246306 0.000000 10 H 1.082938 2.894500 4.070839 3.028911 0.000000 11 H 1.081834 2.332043 3.667050 2.424198 1.750443 12 H 2.217336 1.750443 3.028911 4.070839 2.278722 13 H 4.125006 4.239126 2.420266 3.981550 4.616918 14 H 3.297919 3.724820 3.034848 4.014121 3.398450 15 H 2.717120 4.339710 4.014121 3.034848 2.589217 16 H 3.457919 5.015009 3.981550 2.420266 3.781530 11 12 13 14 15 11 H 0.000000 12 H 2.894500 0.000000 13 H 5.015009 3.781530 0.000000 14 H 4.339710 2.589217 1.819370 0.000000 15 H 3.724820 3.398450 3.139587 2.126376 0.000000 16 H 4.239126 4.616918 3.078900 3.139587 1.819370 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5144796 3.6717731 2.3400339 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 228.5872578104 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= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= -0.000006 0.000133 0.000000 Rot= 1.000000 0.000000 0.000000 0.000046 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724449. 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) = -231.657983042 A.U. after 10 cycles NFock= 10 Conv=0.98D-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=4700866. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-02 5.20D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-03 1.30D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-05 6.73D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-07 4.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.61D-10 3.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-12 2.53D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.58D-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 -0.000459354 -0.001145145 -0.008695327 2 6 -0.000587596 0.000532154 -0.001093734 3 6 0.000940721 0.000278750 0.020946910 4 6 0.000940721 0.000278750 -0.020946910 5 6 -0.000587596 0.000532154 0.001093734 6 6 -0.000459354 -0.001145145 0.008695327 7 1 -0.000132619 -0.000144051 -0.000590178 8 1 0.000270526 0.000314319 0.000450682 9 1 0.000270526 0.000314319 -0.000450682 10 1 -0.000174914 0.000054468 0.000221218 11 1 -0.000132619 -0.000144051 0.000590178 12 1 -0.000174914 0.000054468 -0.000221218 13 1 0.000490027 0.000363700 0.003455702 14 1 -0.000346791 -0.000254194 0.000989520 15 1 -0.000346791 -0.000254194 -0.000989520 16 1 0.000490027 0.000363700 -0.003455702 ------------------------------------------------------------------- Cartesian Forces: Max 0.020946910 RMS 0.004712634 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 = 0.000000889 at pt 26 Maximum DWI gradient std dev = 0.005436635 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29015 NET REACTION COORDINATE UP TO THIS POINT = 3.48518 # 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 0.720159 1.008977 0.812758 2 6 0 -0.388937 0.157883 1.371127 3 6 0 -0.358816 -1.156221 1.344426 4 6 0 -0.358816 -1.156221 -1.344426 5 6 0 -0.388937 0.157883 -1.371127 6 6 0 0.720159 1.008977 -0.812758 7 1 0 0.635311 2.030522 1.159123 8 1 0 -1.303170 0.661969 1.629527 9 1 0 -1.303170 0.661969 -1.629527 10 1 0 1.681335 0.629623 -1.136961 11 1 0 0.635311 2.030522 -1.159123 12 1 0 1.681335 0.629623 1.136961 13 1 0 -1.215103 -1.755329 1.589716 14 1 0 0.530183 -1.693459 1.078572 15 1 0 0.530183 -1.693459 -1.078572 16 1 0 -1.215103 -1.755329 -1.589716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505401 0.000000 3 C 2.476881 1.314720 0.000000 4 C 3.241252 3.016953 2.688853 0.000000 5 C 2.593031 2.742255 3.016953 1.314720 0.000000 6 C 1.625516 2.593031 3.241252 2.476881 1.505401 7 H 1.081999 2.144949 3.343345 4.172694 3.310291 8 H 2.209386 1.075499 2.068551 3.611374 3.177083 9 H 3.190459 3.177083 3.611374 2.068551 1.075499 10 H 2.206620 3.286194 3.675423 2.719282 2.136211 11 H 2.222401 3.310291 4.172694 3.343345 2.144949 12 H 1.082994 2.136211 2.719282 3.675423 3.286194 13 H 3.462700 2.095402 1.073464 3.114699 3.620707 14 H 2.722114 2.087542 1.072204 2.636260 3.205195 15 H 3.303994 3.205195 2.636260 1.072204 2.087542 16 H 4.142283 3.620707 3.114699 1.073464 2.095402 6 7 8 9 10 6 C 0.000000 7 H 2.222401 0.000000 8 H 3.190459 2.419075 0.000000 9 H 2.209386 3.661586 3.259054 0.000000 10 H 1.082994 2.885946 4.069616 3.025052 0.000000 11 H 1.081999 2.318246 3.661586 2.419075 1.748478 12 H 2.206620 1.748478 3.025052 4.069616 2.273922 13 H 4.142283 4.235813 2.419230 4.026737 4.638115 14 H 3.303994 3.726335 3.035255 4.030264 3.410344 15 H 2.722114 4.345844 4.030264 3.035255 2.593312 16 H 3.462700 5.031184 4.026737 2.419230 3.779197 11 12 13 14 15 11 H 0.000000 12 H 2.885946 0.000000 13 H 5.031184 3.779197 0.000000 14 H 4.345844 2.593312 1.819647 0.000000 15 H 3.726335 3.410344 3.188982 2.157144 0.000000 16 H 4.235813 4.638115 3.179431 3.188982 1.819647 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5226411 3.6288375 2.3247286 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 228.3299002959 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= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= 0.000026 0.000122 0.000000 Rot= 1.000000 0.000000 0.000000 0.000063 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724341. 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) = -231.660877120 A.U. after 10 cycles NFock= 10 Conv=0.92D-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=4700738. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-02 5.12D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-05 6.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-10 3.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 2.42D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.52D-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 -0.000546876 -0.001142291 -0.005033628 2 6 -0.000543217 0.000377960 0.000020920 3 6 0.000907898 0.000469915 0.018764784 4 6 0.000907898 0.000469915 -0.018764784 5 6 -0.000543217 0.000377960 -0.000020920 6 6 -0.000546876 -0.001142291 0.005033628 7 1 -0.000096143 -0.000124115 -0.000334861 8 1 0.000201727 0.000263290 0.000368943 9 1 0.000201727 0.000263290 -0.000368943 10 1 -0.000132088 -0.000016803 0.000122387 11 1 -0.000096143 -0.000124115 0.000334861 12 1 -0.000132088 -0.000016803 -0.000122387 13 1 0.000478456 0.000411347 0.003035610 14 1 -0.000269757 -0.000239304 0.001071237 15 1 -0.000269757 -0.000239304 -0.001071237 16 1 0.000478456 0.000411347 -0.003035610 ------------------------------------------------------------------- Cartesian Forces: Max 0.018764784 RMS 0.004040669 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 = 0.000000173 at pt 21 Maximum DWI gradient std dev = 0.006144870 at pt 36 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 = 0.29021 NET REACTION COORDINATE UP TO THIS POINT = 3.77539 # 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 0.719329 1.007313 0.807070 2 6 0 -0.389696 0.158566 1.371861 3 6 0 -0.357352 -1.155464 1.370638 4 6 0 -0.357352 -1.155464 -1.370638 5 6 0 -0.389696 0.158566 -1.371861 6 6 0 0.719329 1.007313 -0.807070 7 1 0 0.633994 2.028517 1.154739 8 1 0 -1.300498 0.666139 1.635499 9 1 0 -1.300498 0.666139 -1.635499 10 1 0 1.679426 0.628794 -1.135509 11 1 0 0.633994 2.028517 -1.154739 12 1 0 1.679426 0.628794 1.135509 13 1 0 -1.209651 -1.749942 1.639981 14 1 0 0.526776 -1.697513 1.097323 15 1 0 0.526776 -1.697513 -1.097323 16 1 0 -1.209651 -1.749942 -1.639981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506418 0.000000 3 C 2.480818 1.314429 0.000000 4 C 3.252577 3.041220 2.741275 0.000000 5 C 2.588059 2.743722 3.041220 1.314429 0.000000 6 C 1.614140 2.588059 3.252577 2.480818 1.506418 7 H 1.082133 2.142848 3.341723 4.183064 3.305808 8 H 2.209614 1.075498 2.068312 3.639316 3.182987 9 H 3.187827 3.182987 3.639316 2.068312 1.075498 10 H 2.199699 3.284704 3.689555 2.717965 2.135004 11 H 2.213331 3.305808 4.183064 3.341723 2.142848 12 H 1.083021 2.135004 2.717965 3.689555 3.284704 13 H 3.466578 2.094425 1.073482 3.184909 3.658678 14 H 2.727162 2.088138 1.072474 2.677000 3.222083 15 H 3.313590 3.222083 2.677000 1.072474 2.088138 16 H 4.160707 3.658678 3.184909 1.073482 2.094425 6 7 8 9 10 6 C 0.000000 7 H 2.213331 0.000000 8 H 3.187827 2.414427 0.000000 9 H 2.209614 3.658381 3.270998 0.000000 10 H 1.083021 2.880518 4.069376 3.021809 0.000000 11 H 1.082133 2.309477 3.658381 2.414427 1.747147 12 H 2.199699 1.747147 3.021809 4.069376 2.271017 13 H 4.160707 4.232167 2.417793 4.071176 4.659238 14 H 3.313590 3.728015 3.035691 4.048963 3.424302 15 H 2.727162 4.355064 4.048963 3.035691 2.596492 16 H 3.466578 5.048390 4.071176 2.417793 3.776195 11 12 13 14 15 11 H 0.000000 12 H 2.880518 0.000000 13 H 5.048390 3.776195 0.000000 14 H 4.355064 2.596492 1.820002 0.000000 15 H 3.728015 3.424302 3.242031 2.194646 0.000000 16 H 4.232167 4.659238 3.279963 3.242031 1.820002 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5323287 3.5782771 2.3066174 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 227.9796495183 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= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= 0.000062 0.000111 0.000000 Rot= 1.000000 0.000000 0.000000 0.000074 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.663391147 A.U. after 10 cycles NFock= 10 Conv=0.85D-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= 4.65D-02 5.03D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 6.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 5.02D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-10 3.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-12 2.31D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000559494 -0.001120130 -0.002811190 2 6 -0.000531219 0.000254682 0.000954958 3 6 0.000866924 0.000611351 0.016685489 4 6 0.000866924 0.000611351 -0.016685489 5 6 -0.000531219 0.000254682 -0.000954958 6 6 -0.000559494 -0.001120130 0.002811190 7 1 -0.000056175 -0.000107918 -0.000181421 8 1 0.000133431 0.000215730 0.000298788 9 1 0.000133431 0.000215730 -0.000298788 10 1 -0.000102152 -0.000064589 0.000064628 11 1 -0.000056175 -0.000107918 0.000181421 12 1 -0.000102152 -0.000064589 -0.000064628 13 1 0.000436230 0.000411200 0.002590460 14 1 -0.000187545 -0.000200326 0.001106542 15 1 -0.000187545 -0.000200326 -0.001106542 16 1 0.000436230 0.000411200 -0.002590460 ------------------------------------------------------------------- Cartesian Forces: Max 0.016685489 RMS 0.003528751 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 = 0.000000310 at pt 71 Maximum DWI gradient std dev = 0.006519807 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 = 0.29035 NET REACTION COORDINATE UP TO THIS POINT = 4.06574 # 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 0.718385 1.005433 0.803427 2 6 0 -0.390558 0.159195 1.374021 3 6 0 -0.355747 -1.154420 1.397188 4 6 0 -0.355747 -1.154420 -1.397188 5 6 0 -0.390558 0.159195 -1.374021 6 6 0 0.718385 1.005433 -0.803427 7 1 0 0.633246 2.026475 1.151985 8 1 0 -1.298592 0.670020 1.640963 9 1 0 -1.298592 0.670020 -1.640963 10 1 0 1.677644 0.627120 -1.134603 11 1 0 0.633246 2.026475 -1.151985 12 1 0 1.677644 0.627120 1.134603 13 1 0 -1.204157 -1.743952 1.688733 14 1 0 0.524300 -1.701210 1.119085 15 1 0 0.524300 -1.701210 -1.119085 16 1 0 -1.204157 -1.743952 -1.688733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507134 0.000000 3 C 2.484206 1.314280 0.000000 4 C 3.265185 3.066985 2.794377 0.000000 5 C 2.585953 2.748042 3.066985 1.314280 0.000000 6 C 1.606854 2.585953 3.265185 2.484206 1.507134 7 H 1.082251 2.141077 3.340108 4.194578 3.303879 8 H 2.209562 1.075512 2.068082 3.667138 3.189921 9 H 3.186807 3.189921 3.667138 2.068082 1.075512 10 H 2.195281 3.284754 3.703854 2.716159 2.133949 11 H 2.207580 3.303879 4.194578 3.340108 2.141077 12 H 1.083041 2.133949 2.716159 3.703854 3.284754 13 H 3.469735 2.093551 1.073474 3.254268 3.696535 14 H 2.731890 2.088794 1.072755 2.721230 3.242475 15 H 3.325603 3.242475 2.721230 1.072755 2.088794 16 H 4.179252 3.696535 3.254268 1.073474 2.093551 6 7 8 9 10 6 C 0.000000 7 H 2.207580 0.000000 8 H 3.186807 2.410615 0.000000 9 H 2.209562 3.656846 3.281925 0.000000 10 H 1.083041 2.877055 4.069839 3.019309 0.000000 11 H 1.082251 2.303971 3.656846 2.410615 1.746214 12 H 2.195281 1.746214 3.019309 4.069839 2.269205 13 H 4.179252 4.228507 2.416292 4.113764 4.679529 14 H 3.325603 3.729421 3.036120 4.069832 3.439539 15 H 2.731890 4.366378 4.069832 3.036120 2.598377 16 H 3.469735 5.065753 4.113764 2.416292 3.772775 11 12 13 14 15 11 H 0.000000 12 H 2.877055 0.000000 13 H 5.065753 3.772775 0.000000 14 H 4.366378 2.598377 1.820410 0.000000 15 H 3.729421 3.439539 3.297459 2.238169 0.000000 16 H 4.228507 4.679529 3.377466 3.297459 1.820410 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5433742 3.5226681 2.2866135 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 227.5624784501 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= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= 0.000098 0.000102 0.000000 Rot= 1.000000 0.000000 0.000000 0.000079 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724253. 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) = -231.665591860 A.U. after 10 cycles NFock= 10 Conv=0.78D-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=4700616. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-02 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= 2.29D-03 1.32D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 6.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 5.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.74D-10 3.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-12 2.36D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 1.39D-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 -0.000549996 -0.001111934 -0.001593520 2 6 -0.000520308 0.000176480 0.001587135 3 6 0.000831543 0.000720128 0.014754368 4 6 0.000831543 0.000720128 -0.014754368 5 6 -0.000520308 0.000176480 -0.001587135 6 6 -0.000549996 -0.001111934 0.001593520 7 1 -0.000021973 -0.000096973 -0.000102331 8 1 0.000077109 0.000176421 0.000237236 9 1 0.000077109 0.000176421 -0.000237236 10 1 -0.000083077 -0.000094234 0.000039492 11 1 -0.000021973 -0.000096973 0.000102331 12 1 -0.000083077 -0.000094234 -0.000039492 13 1 0.000378569 0.000381132 0.002176442 14 1 -0.000111868 -0.000151020 0.001101799 15 1 -0.000111868 -0.000151020 -0.001101799 16 1 0.000378569 0.000381132 -0.002176442 ------------------------------------------------------------------- Cartesian Forces: Max 0.014754368 RMS 0.003110508 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 = 0.000000457 at pt 69 Maximum DWI gradient std dev = 0.006499975 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 = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 4.35620 # 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 0.717337 1.003292 0.801022 2 6 0 -0.391529 0.159800 1.377387 3 6 0 -0.354001 -1.153078 1.423876 4 6 0 -0.354001 -1.153078 -1.423876 5 6 0 -0.391529 0.159800 -1.377387 6 6 0 0.717337 1.003292 -0.801022 7 1 0 0.633077 2.024339 1.150117 8 1 0 -1.297463 0.673640 1.645781 9 1 0 -1.297463 0.673640 -1.645781 10 1 0 1.675919 0.624698 -1.133893 11 1 0 0.633077 2.024339 -1.150117 12 1 0 1.675919 0.624698 1.133893 13 1 0 -1.198741 -1.737648 1.735326 14 1 0 0.522907 -1.704268 1.143474 15 1 0 0.522907 -1.704268 -1.143474 16 1 0 -1.198741 -1.737648 -1.735326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507733 0.000000 3 C 2.487096 1.314237 0.000000 4 C 3.278394 3.093886 2.847752 0.000000 5 C 2.585832 2.754773 3.093886 1.314237 0.000000 6 C 1.602044 2.585832 3.278394 2.487096 1.507733 7 H 1.082360 2.139621 3.338450 4.206631 3.303725 8 H 2.209459 1.075539 2.067912 3.694566 3.197545 9 H 3.186681 3.197545 3.694566 2.067912 1.075539 10 H 2.192284 3.285879 3.717963 2.713882 2.133017 11 H 2.203765 3.303725 4.206631 3.338450 2.139621 12 H 1.083059 2.133017 2.713882 3.717963 3.285879 13 H 3.472324 2.092850 1.073457 3.322028 3.733749 14 H 2.736048 2.089416 1.073035 2.768405 3.265835 15 H 3.339124 3.265835 2.768405 1.073035 2.089416 16 H 4.197282 3.733749 3.322028 1.073457 2.092850 6 7 8 9 10 6 C 0.000000 7 H 2.203765 0.000000 8 H 3.186681 2.407708 0.000000 9 H 2.209459 3.656286 3.291563 0.000000 10 H 1.083059 2.874581 4.070625 3.017520 0.000000 11 H 1.082360 2.300235 3.656286 2.407708 1.745502 12 H 2.192284 1.745502 3.017520 4.070625 2.267786 13 H 4.197282 4.224994 2.414968 4.154027 4.698592 14 H 3.339124 3.730241 3.036528 4.092449 3.455419 15 H 2.736048 4.378951 4.092449 3.036528 2.598771 16 H 3.472324 5.082705 4.154027 2.414968 3.769095 11 12 13 14 15 11 H 0.000000 12 H 2.874581 0.000000 13 H 5.082705 3.769095 0.000000 14 H 4.378951 2.598771 1.820845 0.000000 15 H 3.730241 3.455419 3.354501 2.286948 0.000000 16 H 4.224994 4.698592 3.470653 3.354501 1.820845 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5558530 3.4642256 2.2655612 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 227.1060577735 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= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= 0.000134 0.000096 0.000000 Rot= 1.000000 0.000000 0.000000 0.000079 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724223. 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) = -231.667524579 A.U. after 10 cycles NFock= 10 Conv=0.71D-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=4700574. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-02 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= 2.29D-03 1.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-05 5.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-07 5.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.75D-10 3.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-12 2.44D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000533121 -0.001114149 -0.000947183 2 6 -0.000506734 0.000129109 0.001910816 3 6 0.000802948 0.000804948 0.012994472 4 6 0.000802948 0.000804948 -0.012994472 5 6 -0.000506734 0.000129109 -0.001910816 6 6 -0.000533121 -0.001114149 0.000947183 7 1 0.000003343 -0.000090309 -0.000064605 8 1 0.000034135 0.000144315 0.000179296 9 1 0.000034135 0.000144315 -0.000179296 10 1 -0.000071149 -0.000112318 0.000031130 11 1 0.000003343 -0.000090309 0.000064605 12 1 -0.000071149 -0.000112318 -0.000031130 13 1 0.000319751 0.000340083 0.001818444 14 1 -0.000049172 -0.000101679 0.001068429 15 1 -0.000049172 -0.000101679 -0.001068429 16 1 0.000319751 0.000340083 -0.001818444 ------------------------------------------------------------------- Cartesian Forces: Max 0.012994472 RMS 0.002748184 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 = 0.000000505 at pt 69 Maximum DWI gradient std dev = 0.006260285 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 = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 4.64672 # 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 0.716193 1.000853 0.799349 2 6 0 -0.392620 0.160404 1.381630 3 6 0 -0.352105 -1.151425 1.450594 4 6 0 -0.352105 -1.151425 -1.450594 5 6 0 -0.392620 0.160404 -1.381630 6 6 0 0.716193 1.000853 -0.799349 7 1 0 0.633438 2.022051 1.148685 8 1 0 -1.297102 0.677022 1.649721 9 1 0 -1.297102 0.677022 -1.649721 10 1 0 1.674190 0.621579 -1.133192 11 1 0 0.633438 2.022051 -1.148685 12 1 0 1.674190 0.621579 1.133192 13 1 0 -1.193456 -1.731178 1.779659 14 1 0 0.522649 -1.706544 1.170188 15 1 0 0.522649 -1.706544 -1.170188 16 1 0 -1.193456 -1.731178 -1.779659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508267 0.000000 3 C 2.489514 1.314265 0.000000 4 C 3.291778 3.121542 2.901188 0.000000 5 C 2.586984 2.763259 3.121542 1.314265 0.000000 6 C 1.598698 2.586984 3.291778 2.489514 1.508267 7 H 1.082464 2.138407 3.336674 4.218826 3.304696 8 H 2.209379 1.075572 2.067822 3.721316 3.205319 9 H 3.186874 3.205319 3.721316 2.067822 1.075572 10 H 2.190051 3.287661 3.731671 2.711118 2.132160 11 H 2.201029 3.304696 4.218826 3.336674 2.138407 12 H 1.083078 2.132160 2.711118 3.731671 3.287661 13 H 3.474444 2.092331 1.073438 3.387996 3.770036 14 H 2.739522 2.089957 1.073303 2.818129 3.291654 15 H 3.353585 3.291654 2.818129 1.073303 2.089957 16 H 4.214503 3.770036 3.387996 1.073438 2.092331 6 7 8 9 10 6 C 0.000000 7 H 2.201029 0.000000 8 H 3.186874 2.405644 0.000000 9 H 2.209379 3.656113 3.299442 0.000000 10 H 1.083078 2.872533 4.071395 3.016364 0.000000 11 H 1.082464 2.297370 3.656113 2.405644 1.744914 12 H 2.190051 1.744914 3.016364 4.071395 2.266384 13 H 4.214503 4.221658 2.413929 4.191756 4.716308 14 H 3.353585 3.730302 3.036911 4.116402 3.471565 15 H 2.739522 4.392251 4.116402 3.036911 2.597609 16 H 3.474444 5.098967 4.191756 2.413929 3.765207 11 12 13 14 15 11 H 0.000000 12 H 2.872533 0.000000 13 H 5.098967 3.765207 0.000000 14 H 4.392251 2.597609 1.821285 0.000000 15 H 3.730302 3.471565 3.412803 2.340377 0.000000 16 H 4.221658 4.716308 3.559318 3.412803 1.821285 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5698858 3.4045726 2.2441026 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 226.6323310918 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= 7.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= 0.000165 0.000091 0.000000 Rot= 1.000000 0.000000 0.000000 0.000076 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724079. 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) = -231.669223314 A.U. after 10 cycles NFock= 10 Conv=0.53D-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=4700376. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.63D-02 4.82D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-03 1.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-05 6.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 5.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.75D-10 3.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-12 2.50D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 -0.000505515 -0.001110677 -0.000593946 2 6 -0.000495945 0.000093815 0.001982805 3 6 0.000776832 0.000867907 0.011414540 4 6 0.000776832 0.000867907 -0.011414540 5 6 -0.000495945 0.000093815 -0.001982805 6 6 -0.000505515 -0.001110677 0.000593946 7 1 0.000020721 -0.000086118 -0.000045903 8 1 0.000001330 0.000116620 0.000121310 9 1 0.000001330 0.000116620 -0.000121310 10 1 -0.000063291 -0.000123169 0.000028496 11 1 0.000020721 -0.000086118 0.000045903 12 1 -0.000063291 -0.000123169 -0.000028496 13 1 0.000266594 0.000299025 0.001519053 14 1 -0.000000726 -0.000057403 0.001018565 15 1 -0.000000726 -0.000057403 -0.001018565 16 1 0.000266594 0.000299025 -0.001519053 ------------------------------------------------------------------- Cartesian Forces: Max 0.011414540 RMS 0.002425934 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 = 0.000000510 at pt 69 Maximum DWI gradient std dev = 0.006008109 at pt 71 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 = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 4.93727 # 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 0.714978 0.998105 0.798124 2 6 0 -0.393851 0.161009 1.386392 3 6 0 -0.350048 -1.149451 1.477292 4 6 0 -0.350048 -1.149451 -1.477292 5 6 0 -0.393851 0.161009 -1.386392 6 6 0 0.714978 0.998105 -0.798124 7 1 0 0.634269 2.019566 1.147477 8 1 0 -1.297536 0.680153 1.652434 9 1 0 -1.297536 0.680153 -1.652434 10 1 0 1.672419 0.617790 -1.132442 11 1 0 0.634269 2.019566 -1.147477 12 1 0 1.672419 0.617790 1.132442 13 1 0 -1.188331 -1.724599 1.821847 14 1 0 0.523537 -1.707975 1.199057 15 1 0 0.523537 -1.707975 -1.199057 16 1 0 -1.188331 -1.724599 -1.821847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508738 0.000000 3 C 2.491494 1.314339 0.000000 4 C 3.305116 3.149589 2.954583 0.000000 5 C 2.588889 2.772785 3.149589 1.314339 0.000000 6 C 1.596249 2.588889 3.305116 2.491494 1.508738 7 H 1.082563 2.137369 3.334715 4.230952 3.306321 8 H 2.209333 1.075609 2.067815 3.747048 3.212573 9 H 3.186933 3.212573 3.747048 2.067815 1.075609 10 H 2.188246 3.289779 3.744893 2.707847 2.131340 11 H 2.198923 3.306321 4.230952 3.334715 2.137369 12 H 1.083098 2.131340 2.707847 3.744893 3.289779 13 H 3.476163 2.091970 1.073421 3.452221 3.805196 14 H 2.742311 2.090406 1.073552 2.870181 3.319525 15 H 3.368717 3.319525 2.870181 1.073552 2.090406 16 H 4.230833 3.805196 3.452221 1.073421 2.091970 6 7 8 9 10 6 C 0.000000 7 H 2.198923 0.000000 8 H 3.186933 2.404346 0.000000 9 H 2.209333 3.655872 3.304869 0.000000 10 H 1.083098 2.870673 4.071862 3.015777 0.000000 11 H 1.082563 2.294953 3.655872 2.404346 1.744407 12 H 2.188246 1.744407 3.015777 4.071862 2.264885 13 H 4.230833 4.218462 2.413184 4.226746 4.732705 14 H 3.368717 3.729543 3.037271 4.141312 3.487836 15 H 2.742311 4.406024 4.141312 3.037271 2.594909 16 H 3.476163 5.114443 4.226746 2.413184 3.761111 11 12 13 14 15 11 H 0.000000 12 H 2.870673 0.000000 13 H 5.114443 3.761111 0.000000 14 H 4.406024 2.594909 1.821712 0.000000 15 H 3.729543 3.487836 3.472265 2.398113 0.000000 16 H 4.218462 4.732705 3.643693 3.472265 1.821712 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5855075 3.3448424 2.2226877 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 226.1564179780 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= 7.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= 0.000190 0.000084 0.000000 Rot= 1.000000 0.000000 0.000000 0.000072 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724079. 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) = -231.670716381 A.U. after 10 cycles NFock= 10 Conv=0.54D-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=4700376. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 4.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-05 6.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-07 5.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.74D-10 3.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-12 2.55D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 -0.000463551 -0.001090704 -0.000389088 2 6 -0.000490990 0.000057870 0.001876266 3 6 0.000749208 0.000911041 0.010012957 4 6 0.000749208 0.000911041 -0.010012957 5 6 -0.000490990 0.000057870 -0.001876266 6 6 -0.000463551 -0.001090704 0.000389088 7 1 0.000032167 -0.000082902 -0.000034938 8 1 -0.000024395 0.000090943 0.000061800 9 1 -0.000024395 0.000090944 -0.000061800 10 1 -0.000057469 -0.000128969 0.000026615 11 1 0.000032167 -0.000082902 0.000034938 12 1 -0.000057469 -0.000128969 -0.000026615 13 1 0.000220196 0.000262026 0.001270973 14 1 0.000034834 -0.000019305 0.000962212 15 1 0.000034834 -0.000019305 -0.000962212 16 1 0.000220196 0.000262026 -0.001270973 ------------------------------------------------------------------- Cartesian Forces: Max 0.010012957 RMS 0.002137695 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 = 0.000000493 at pt 68 Maximum DWI gradient std dev = 0.005876011 at pt 71 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 = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 5.22783 # 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 0.713734 0.995062 0.797191 2 6 0 -0.395254 0.161598 1.391327 3 6 0 -0.347828 -1.147147 1.503948 4 6 0 -0.347828 -1.147147 -1.503948 5 6 0 -0.395254 0.161598 -1.391327 6 6 0 0.713734 0.995062 -0.797191 7 1 0 0.635523 2.016862 1.146416 8 1 0 -1.298838 0.682976 1.653475 9 1 0 -1.298838 0.682976 -1.653475 10 1 0 1.670588 0.613350 -1.131657 11 1 0 0.635523 2.016862 -1.146416 12 1 0 1.670588 0.613350 1.131657 13 1 0 -1.183407 -1.717922 1.862026 14 1 0 0.525573 -1.708533 1.230043 15 1 0 0.525573 -1.708533 -1.230043 16 1 0 -1.183407 -1.717922 -1.862026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509143 0.000000 3 C 2.493086 1.314438 0.000000 4 C 3.318315 3.177684 3.007896 0.000000 5 C 2.591163 2.782653 3.177684 1.314438 0.000000 6 C 1.594383 2.591163 3.318315 2.493086 1.509143 7 H 1.082660 2.136466 3.332531 4.242920 3.308269 8 H 2.209313 1.075649 2.067880 3.771351 3.218558 9 H 3.186472 3.218558 3.771351 2.067880 1.075649 10 H 2.186717 3.291995 3.757628 2.704063 2.130542 11 H 2.197226 3.308269 4.242920 3.332531 2.136466 12 H 1.083116 2.130542 2.704063 3.757628 3.291995 13 H 3.477542 2.091732 1.073404 3.514791 3.839022 14 H 2.744483 2.090771 1.073782 2.924498 3.349163 15 H 3.384451 3.349163 2.924498 1.073782 2.090771 16 H 4.246276 3.839022 3.514791 1.073404 2.091732 6 7 8 9 10 6 C 0.000000 7 H 2.197226 0.000000 8 H 3.186472 2.403771 0.000000 9 H 2.209313 3.655187 3.306949 0.000000 10 H 1.083116 2.868941 4.071768 3.015731 0.000000 11 H 1.082660 2.292833 3.655187 2.403771 1.743968 12 H 2.186717 1.743968 3.015731 4.071768 2.263314 13 H 4.246276 4.215356 2.412702 4.258683 4.747869 14 H 3.384451 3.727956 3.037612 4.166829 3.504259 15 H 2.744483 4.420206 4.166829 3.037612 2.590730 16 H 3.477542 5.129118 4.258683 2.412702 3.756802 11 12 13 14 15 11 H 0.000000 12 H 2.868941 0.000000 13 H 5.129118 3.756802 0.000000 14 H 4.420206 2.590730 1.822115 0.000000 15 H 3.727956 3.504259 3.532930 2.460086 0.000000 16 H 4.215356 4.747869 3.724052 3.532930 1.822115 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6026532 3.2858431 2.2016327 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 225.6883756836 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= 7.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= 0.000208 0.000075 0.000000 Rot= 1.000000 0.000000 0.000000 0.000066 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723941. 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) = -231.672028857 A.U. after 10 cycles NFock= 10 Conv=0.43D-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=4700198. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 4.86D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-05 6.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-07 5.36D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.73D-10 3.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-12 2.59D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000408425 -0.001052436 -0.000263450 2 6 -0.000491124 0.000015545 0.001657096 3 6 0.000718480 0.000938558 0.008780987 4 6 0.000718480 0.000938558 -0.008780987 5 6 -0.000491124 0.000015545 -0.001657096 6 6 -0.000408425 -0.001052436 0.000263450 7 1 0.000039334 -0.000079817 -0.000027047 8 1 -0.000044510 0.000065601 0.000001120 9 1 -0.000044510 0.000065602 -0.000001120 10 1 -0.000052546 -0.000130854 0.000024006 11 1 0.000039334 -0.000079817 0.000027047 12 1 -0.000052546 -0.000130854 -0.000024006 13 1 0.000179437 0.000229710 0.001065024 14 1 0.000059354 0.000013693 0.000906212 15 1 0.000059354 0.000013693 -0.000906212 16 1 0.000179437 0.000229710 -0.001065024 ------------------------------------------------------------------- Cartesian Forces: Max 0.008780987 RMS 0.001880976 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 = 0.000000464 at pt 68 Maximum DWI gradient std dev = 0.005955638 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 = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 5.51839 # 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 0.712512 0.991750 0.796457 2 6 0 -0.396857 0.162139 1.396107 3 6 0 -0.345450 -1.144507 1.530547 4 6 0 -0.345450 -1.144507 -1.530547 5 6 0 -0.396857 0.162139 -1.396107 6 6 0 0.712512 0.991750 -0.796457 7 1 0 0.637155 2.013931 1.145490 8 1 0 -1.301106 0.685396 1.652335 9 1 0 -1.301106 0.685396 -1.652335 10 1 0 1.668701 0.608290 -1.130877 11 1 0 0.637155 2.013931 -1.145490 12 1 0 1.668701 0.608290 1.130877 13 1 0 -1.178749 -1.711144 1.900274 14 1 0 0.528767 -1.708186 1.263213 15 1 0 0.528767 -1.708186 -1.263213 16 1 0 -1.178749 -1.711144 -1.900274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509482 0.000000 3 C 2.494347 1.314550 0.000000 4 C 3.331341 3.205507 3.061094 0.000000 5 C 2.593510 2.792215 3.205507 1.314550 0.000000 6 C 1.592915 2.593510 3.331341 2.494347 1.509482 7 H 1.082754 2.135679 3.330092 4.254694 3.310292 8 H 2.209307 1.075693 2.068008 3.793753 3.222493 9 H 3.185137 3.222493 3.793753 2.068008 1.075693 10 H 2.185396 3.294121 3.769918 2.699785 2.129772 11 H 2.195835 3.310292 4.254694 3.330092 2.135679 12 H 1.083132 2.129772 2.699785 3.769918 3.294121 13 H 3.478637 2.091585 1.073388 3.575751 3.871262 14 H 2.746139 2.091066 1.073991 2.981121 3.380367 15 H 3.400833 3.380367 2.981121 1.073991 2.091066 16 H 4.260852 3.871262 3.575751 1.073388 2.091585 6 7 8 9 10 6 C 0.000000 7 H 2.195835 0.000000 8 H 3.185137 2.403904 0.000000 9 H 2.209307 3.653722 3.304670 0.000000 10 H 1.083132 2.867361 4.070868 3.016226 0.000000 11 H 1.082754 2.290980 3.653722 2.403904 1.743596 12 H 2.185396 1.743596 3.016226 4.070868 2.261754 13 H 4.260852 4.212290 2.412436 4.287120 4.761892 14 H 3.400833 3.725555 3.037941 4.192623 3.520963 15 H 2.746139 4.434834 4.192623 3.037941 2.585154 16 H 3.478637 5.142992 4.287120 2.412436 3.752295 11 12 13 14 15 11 H 0.000000 12 H 2.867361 0.000000 13 H 5.142992 3.752295 0.000000 14 H 4.434834 2.585154 1.822489 0.000000 15 H 3.725555 3.520963 3.594895 2.526427 0.000000 16 H 4.212290 4.761892 3.800547 3.594895 1.822489 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6211985 3.2281879 2.1811761 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 225.2353195191 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= 7.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= 0.000218 0.000065 0.000000 Rot= 1.000000 0.000000 0.000000 0.000058 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723825. 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) = -231.673183796 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700038. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-02 4.87D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-05 6.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 5.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-10 3.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-12 2.61D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.47D-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 -0.000344580 -0.000999774 -0.000183596 2 6 -0.000494160 -0.000034181 0.001377239 3 6 0.000685079 0.000955645 0.007706291 4 6 0.000685079 0.000955645 -0.007706291 5 6 -0.000494160 -0.000034181 -0.001377239 6 6 -0.000344580 -0.000999774 0.000183596 7 1 0.000043375 -0.000076534 -0.000020588 8 1 -0.000058992 0.000039392 -0.000059179 9 1 -0.000058992 0.000039392 0.000059179 10 1 -0.000048015 -0.000129657 0.000020565 11 1 0.000043375 -0.000076534 0.000020588 12 1 -0.000048015 -0.000129657 -0.000020565 13 1 0.000143209 0.000201549 0.000893440 14 1 0.000074085 0.000043560 0.000854396 15 1 0.000074085 0.000043560 -0.000854396 16 1 0.000143209 0.000201549 -0.000893440 ------------------------------------------------------------------- Cartesian Forces: Max 0.007706291 RMS 0.001654497 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 = 0.000000427 at pt 69 Maximum DWI gradient std dev = 0.006371241 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 = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 5.80894 # 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 0.711366 0.988207 0.795863 2 6 0 -0.398686 0.162590 1.400439 3 6 0 -0.342926 -1.141522 1.557061 4 6 0 -0.342926 -1.141522 -1.557061 5 6 0 -0.398686 0.162590 -1.400439 6 6 0 0.711366 0.988207 -0.795863 7 1 0 0.639119 2.010774 1.144707 8 1 0 -1.304436 0.687282 1.648504 9 1 0 -1.304436 0.687282 -1.648504 10 1 0 1.666773 0.602652 -1.130152 11 1 0 0.639119 2.010774 -1.144707 12 1 0 1.666773 0.602652 1.130152 13 1 0 -1.174437 -1.704260 1.936591 14 1 0 0.533124 -1.706884 1.298674 15 1 0 0.533124 -1.706884 -1.298674 16 1 0 -1.174437 -1.704260 -1.936591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509759 0.000000 3 C 2.495335 1.314666 0.000000 4 C 3.344178 3.232742 3.114121 0.000000 5 C 2.595689 2.800878 3.232742 1.314666 0.000000 6 C 1.591725 2.595689 3.344178 2.495335 1.509759 7 H 1.082847 2.135000 3.327374 4.266255 3.312189 8 H 2.209301 1.075742 2.068184 3.813747 3.223622 9 H 3.182600 3.223622 3.813747 2.068184 1.075742 10 H 2.184259 3.296008 3.781818 2.695048 2.129044 11 H 2.194693 3.312189 4.266255 3.327374 2.135000 12 H 1.083145 2.129044 2.695048 3.781818 3.296008 13 H 3.479496 2.091502 1.073373 3.635063 3.901627 14 H 2.747381 2.091306 1.074180 3.040118 3.412978 15 H 3.417948 3.412978 3.040118 1.074180 2.091306 16 H 4.274569 3.901627 3.635063 1.073373 2.091502 6 7 8 9 10 6 C 0.000000 7 H 2.194693 0.000000 8 H 3.182600 2.404756 0.000000 9 H 2.209301 3.651174 3.297008 0.000000 10 H 1.083145 2.865984 4.068928 3.017273 0.000000 11 H 1.082847 2.289415 3.651174 2.404756 1.743299 12 H 2.184259 1.743299 3.017273 4.068928 2.260304 13 H 4.274569 4.209222 2.412337 4.311529 4.774854 14 H 3.417948 3.722354 3.038263 4.218355 3.538123 15 H 2.747381 4.449981 4.218355 3.038263 2.578277 16 H 3.479496 5.156052 4.311529 2.412337 3.747621 11 12 13 14 15 11 H 0.000000 12 H 2.865984 0.000000 13 H 5.156052 3.747621 0.000000 14 H 4.449981 2.578277 1.822831 0.000000 15 H 3.722354 3.538123 3.658239 2.597349 0.000000 16 H 4.209222 4.774854 3.873182 3.658239 1.822831 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6410027 3.1723743 2.1615141 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 224.8028773582 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= 7.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= 0.000219 0.000053 0.000000 Rot= 1.000000 0.000000 0.000000 0.000048 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723771. 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) = -231.674202837 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699974. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-02 4.85D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-05 6.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 5.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.69D-10 3.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-12 2.62D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.000277399 -0.000938476 -0.000132073 2 6 -0.000498108 -0.000089896 0.001075584 3 6 0.000650395 0.000966864 0.006775641 4 6 0.000650395 0.000966864 -0.006775641 5 6 -0.000498108 -0.000089896 -0.001075584 6 6 -0.000277399 -0.000938476 0.000132073 7 1 0.000045107 -0.000072980 -0.000015070 8 1 -0.000066886 0.000011458 -0.000116936 9 1 -0.000066886 0.000011458 0.000116936 10 1 -0.000043743 -0.000126135 0.000016576 11 1 0.000045107 -0.000072980 0.000015070 12 1 -0.000043743 -0.000126135 -0.000016576 13 1 0.000111135 0.000176842 0.000750414 14 1 0.000079499 0.000072323 0.000808313 15 1 0.000079499 0.000072323 -0.000808313 16 1 0.000111135 0.000176842 -0.000750414 ------------------------------------------------------------------- Cartesian Forces: Max 0.006775641 RMS 0.001457323 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 = 0.000000387 at pt 69 Maximum DWI gradient std dev = 0.007339304 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 = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 6.09948 # 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 0.710345 0.984469 0.795365 2 6 0 -0.400751 0.162903 1.404067 3 6 0 -0.340279 -1.138180 1.583437 4 6 0 -0.340279 -1.138180 -1.583437 5 6 0 -0.400751 0.162903 -1.404067 6 6 0 0.710345 0.984469 -0.795365 7 1 0 0.641360 2.007403 1.144085 8 1 0 -1.308888 0.688483 1.641540 9 1 0 -1.308888 0.688483 -1.641540 10 1 0 1.664827 0.596500 -1.129532 11 1 0 0.641360 2.007403 -1.144085 12 1 0 1.664827 0.596500 1.129532 13 1 0 -1.170553 -1.697280 1.970931 14 1 0 0.538626 -1.704552 1.336502 15 1 0 0.538626 -1.704552 -1.336502 16 1 0 -1.170553 -1.697280 -1.970931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509975 0.000000 3 C 2.496099 1.314781 0.000000 4 C 3.356807 3.259088 3.166874 0.000000 5 C 2.597500 2.808134 3.259088 1.314781 0.000000 6 C 1.590731 2.597500 3.356807 2.496099 1.509975 7 H 1.082939 2.134424 3.324356 4.277580 3.313798 8 H 2.209281 1.075798 2.068400 3.830846 3.221284 9 H 3.178587 3.221284 3.830846 2.068400 1.075798 10 H 2.183297 3.297536 3.793385 2.689906 2.128377 11 H 2.193768 3.313798 4.277580 3.324356 2.134424 12 H 1.083155 2.128377 2.689906 3.793385 3.297536 13 H 3.480159 2.091461 1.073358 3.692625 3.929820 14 H 2.748299 2.091502 1.074350 3.101499 3.446815 15 H 3.435866 3.446815 3.101499 1.074350 2.091502 16 H 4.287418 3.929820 3.692625 1.073358 2.091461 6 7 8 9 10 6 C 0.000000 7 H 2.193768 0.000000 8 H 3.178587 2.406342 0.000000 9 H 2.209281 3.647290 3.283080 0.000000 10 H 1.083155 2.864868 4.065745 3.018873 0.000000 11 H 1.082939 2.288169 3.647290 2.406342 1.743085 12 H 2.183297 1.743085 3.018873 4.065745 2.259065 13 H 4.287418 4.206112 2.412364 4.331391 4.786823 14 H 3.435866 3.718358 3.038581 4.243661 3.555909 15 H 2.748299 4.465699 4.243661 3.038581 2.570214 16 H 3.480159 5.168271 4.331391 2.412364 3.742827 11 12 13 14 15 11 H 0.000000 12 H 2.864868 0.000000 13 H 5.168271 3.742827 0.000000 14 H 4.465699 2.570214 1.823142 0.000000 15 H 3.718358 3.555909 3.722964 2.673004 0.000000 16 H 4.206112 4.786823 3.941862 3.722964 1.823142 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6619373 3.1188153 2.1428106 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 224.3958178328 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= 7.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= 0.000213 0.000041 0.000000 Rot= 1.000000 0.000000 0.000000 0.000036 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723741. 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) = -231.675106356 A.U. after 10 cycles NFock= 10 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=4699932. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 4.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-05 6.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 5.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-10 3.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-12 2.63D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.51D-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 -0.000211935 -0.000873785 -0.000099050 2 6 -0.000501366 -0.000149105 0.000780578 3 6 0.000615737 0.000975160 0.005976126 4 6 0.000615737 0.000975160 -0.005976126 5 6 -0.000501366 -0.000149105 -0.000780578 6 6 -0.000211935 -0.000873785 0.000099050 7 1 0.000045116 -0.000069234 -0.000010385 8 1 -0.000066957 -0.000018622 -0.000169689 9 1 -0.000066957 -0.000018622 0.000169689 10 1 -0.000039763 -0.000120970 0.000012359 11 1 0.000045116 -0.000069234 0.000010385 12 1 -0.000039763 -0.000120970 -0.000012359 13 1 0.000083518 0.000155100 0.000631794 14 1 0.000075651 0.000101456 0.000767819 15 1 0.000075651 0.000101456 -0.000767819 16 1 0.000083518 0.000155100 -0.000631794 ------------------------------------------------------------------- Cartesian Forces: Max 0.005976126 RMS 0.001288377 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 = 0.000000346 at pt 69 Maximum DWI gradient std dev = 0.009149457 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 = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 6.39000 # 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 0.709488 0.980579 0.794933 2 6 0 -0.403046 0.163027 1.406797 3 6 0 -0.337541 -1.134474 1.609604 4 6 0 -0.337541 -1.134474 -1.609604 5 6 0 -0.403046 0.163027 -1.406797 6 6 0 0.709488 0.980579 -0.794933 7 1 0 0.643812 2.003836 1.143633 8 1 0 -1.314450 0.688839 1.631163 9 1 0 -1.314450 0.688839 -1.631163 10 1 0 1.662891 0.589918 -1.129060 11 1 0 0.643812 2.003836 -1.143633 12 1 0 1.662891 0.589918 1.129060 13 1 0 -1.167157 -1.690221 2.003248 14 1 0 0.545198 -1.701104 1.376672 15 1 0 0.545198 -1.701104 -1.376672 16 1 0 -1.167157 -1.690221 -2.003248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510133 0.000000 3 C 2.496680 1.314888 0.000000 4 C 3.369201 3.284277 3.219208 0.000000 5 C 2.598795 2.813594 3.284277 1.314888 0.000000 6 C 1.589865 2.598795 3.369201 2.496680 1.510133 7 H 1.083033 2.133951 3.321020 4.288632 3.314994 8 H 2.209235 1.075861 2.068644 3.844658 3.215018 9 H 3.172913 3.215018 3.844658 2.068644 1.075861 10 H 2.182508 3.298622 3.804674 2.684433 2.127785 11 H 2.193035 3.314994 4.288632 3.321020 2.133951 12 H 1.083160 2.127785 2.684433 3.804674 3.298622 13 H 3.480660 2.091446 1.073346 3.748308 3.955603 14 H 2.748970 2.091664 1.074502 3.165145 3.481645 15 H 3.454603 3.481645 3.165145 1.074502 2.091664 16 H 4.299393 3.955603 3.748308 1.073346 2.091446 6 7 8 9 10 6 C 0.000000 7 H 2.193035 0.000000 8 H 3.172913 2.408671 0.000000 9 H 2.209235 3.641909 3.262326 0.000000 10 H 1.083160 2.864057 4.061180 3.021002 0.000000 11 H 1.083033 2.287266 3.641909 2.408671 1.742956 12 H 2.182508 1.742956 3.021002 4.061180 2.258121 13 H 4.299393 4.202928 2.412482 4.346328 4.797870 14 H 3.454603 3.713571 3.038895 4.268160 3.574453 15 H 2.748970 4.481991 4.268160 3.038895 2.561119 16 H 3.480660 5.179626 4.346328 2.412482 3.737969 11 12 13 14 15 11 H 0.000000 12 H 2.864057 0.000000 13 H 5.179626 3.737969 0.000000 14 H 4.481991 2.561119 1.823424 0.000000 15 H 3.713571 3.574453 3.788949 2.753344 0.000000 16 H 4.202928 4.797870 4.006495 3.788949 1.823424 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6839058 3.0678275 2.1251860 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 224.0179882539 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= 7.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= 0.000201 0.000030 0.000000 Rot= 1.000000 0.000000 0.000000 0.000022 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.675913217 A.U. after 10 cycles NFock= 10 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=4699890. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-02 4.76D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-05 6.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 5.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.65D-10 3.93D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-12 2.62D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152355 -0.000809632 -0.000078303 2 6 -0.000502233 -0.000208996 0.000512613 3 6 0.000581732 0.000981712 0.005295074 4 6 0.000581732 0.000981712 -0.005295074 5 6 -0.000502233 -0.000208996 -0.000512613 6 6 -0.000152355 -0.000809631 0.000078303 7 1 0.000043792 -0.000065380 -0.000006547 8 1 -0.000058557 -0.000050593 -0.000215101 9 1 -0.000058557 -0.000050593 0.000215101 10 1 -0.000036139 -0.000114668 0.000008228 11 1 0.000043792 -0.000065380 0.000006547 12 1 -0.000036139 -0.000114668 -0.000008228 13 1 0.000060855 0.000136097 0.000534235 14 1 0.000062905 0.000131460 0.000731829 15 1 0.000062905 0.000131460 -0.000731829 16 1 0.000060855 0.000136097 -0.000534235 ------------------------------------------------------------------- Cartesian Forces: Max 0.005295074 RMS 0.001146025 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 = 0.000000306 at pt 70 Maximum DWI gradient std dev = 0.012068450 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 6.68051 # 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 0.708817 0.976579 0.794539 2 6 0 -0.405541 0.162913 1.408518 3 6 0 -0.334752 -1.130400 1.635482 4 6 0 -0.334752 -1.130400 -1.635482 5 6 0 -0.405541 0.162913 -1.408518 6 6 0 0.708817 0.976579 -0.794539 7 1 0 0.646393 2.000100 1.143354 8 1 0 -1.321018 0.688203 1.617320 9 1 0 -1.321018 0.688203 -1.617320 10 1 0 1.660993 0.583017 -1.128767 11 1 0 0.646393 2.000100 -1.143354 12 1 0 1.660993 0.583017 1.128767 13 1 0 -1.164276 -1.683110 2.033547 14 1 0 0.552695 -1.696461 1.419029 15 1 0 0.552695 -1.696461 -1.419029 16 1 0 -1.164276 -1.683110 -2.033547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510237 0.000000 3 C 2.497115 1.314984 0.000000 4 C 3.381331 3.308112 3.270965 0.000000 5 C 2.599482 2.817035 3.308112 1.314984 0.000000 6 C 1.589078 2.599482 3.381331 2.497115 1.510237 7 H 1.083127 2.133573 3.317359 4.299373 3.315700 8 H 2.209153 1.075930 2.068905 3.854966 3.204640 9 H 3.165510 3.204640 3.854966 2.068905 1.075930 10 H 2.181888 3.299222 3.815740 2.678723 2.127278 11 H 2.192469 3.315700 4.299373 3.317359 2.133573 12 H 1.083161 2.127278 2.678723 3.815740 3.299222 13 H 3.481029 2.091444 1.073337 3.802022 3.978855 14 H 2.749456 2.091793 1.074634 3.230793 3.517173 15 H 3.474104 3.517173 3.230793 1.074634 2.091793 16 H 4.310509 3.978855 3.802022 1.073337 2.091444 6 7 8 9 10 6 C 0.000000 7 H 2.192469 0.000000 8 H 3.165510 2.411726 0.000000 9 H 2.209153 3.634983 3.234640 0.000000 10 H 1.083161 2.863576 4.055175 3.023596 0.000000 11 H 1.083127 2.286707 3.634983 2.411726 1.742914 12 H 2.181888 1.742914 3.023596 4.055175 2.257534 13 H 4.310509 4.199643 2.412661 4.356205 4.808087 14 H 3.474104 3.708011 3.039201 4.291484 3.593829 15 H 2.749456 4.498794 4.291484 3.039201 2.551195 16 H 3.481029 5.190111 4.356205 2.412661 3.733108 11 12 13 14 15 11 H 0.000000 12 H 2.863576 0.000000 13 H 5.190111 3.733108 0.000000 14 H 4.498794 2.551195 1.823677 0.000000 15 H 3.708011 3.593829 3.855963 2.838058 0.000000 16 H 4.199643 4.808087 4.067094 3.855963 1.823677 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7068565 3.0195940 2.1086945 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 223.6718254318 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= 7.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= 0.000183 0.000020 0.000000 Rot= 1.000000 0.000000 0.000000 0.000005 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723683. 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) = -231.676640239 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699852. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 4.71D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-05 6.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 5.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.63D-10 4.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-12 2.61D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-14 1.53D-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 -0.000101635 -0.000748502 -0.000065683 2 6 -0.000498815 -0.000267013 0.000284967 3 6 0.000548307 0.000986420 0.004719393 4 6 0.000548307 0.000986420 -0.004719393 5 6 -0.000498815 -0.000267013 -0.000284967 6 6 -0.000101635 -0.000748502 0.000065683 7 1 0.000041360 -0.000061473 -0.000003563 8 1 -0.000042172 -0.000083349 -0.000251025 9 1 -0.000042172 -0.000083349 0.000251025 10 1 -0.000032883 -0.000107564 0.000004397 11 1 0.000041360 -0.000061474 0.000003563 12 1 -0.000032883 -0.000107564 -0.000004397 13 1 0.000043419 0.000119772 0.000454946 14 1 0.000042419 0.000161711 0.000698594 15 1 0.000042419 0.000161711 -0.000698594 16 1 0.000043419 0.000119772 -0.000454946 ------------------------------------------------------------------- Cartesian Forces: Max 0.004719393 RMS 0.001027774 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 = 0.000000271 at pt 71 Maximum DWI gradient std dev = 0.016225208 at pt 17 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 6.97102 # 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 0.708334 0.972507 0.794165 2 6 0 -0.408188 0.162520 1.409215 3 6 0 -0.331957 -1.125963 1.661009 4 6 0 -0.331957 -1.125963 -1.661009 5 6 0 -0.408188 0.162520 -1.409215 6 6 0 0.708334 0.972507 -0.794165 7 1 0 0.649005 1.996228 1.143233 8 1 0 -1.328396 0.686461 1.600220 9 1 0 -1.328396 0.686461 -1.600220 10 1 0 1.659156 0.575924 -1.128667 11 1 0 0.649005 1.996228 -1.143233 12 1 0 1.659156 0.575924 1.128667 13 1 0 -1.161894 -1.675968 2.061933 14 1 0 0.560903 -1.690574 1.463288 15 1 0 0.560903 -1.690574 -1.463288 16 1 0 -1.161894 -1.675968 -2.061933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510294 0.000000 3 C 2.497439 1.315066 0.000000 4 C 3.393179 3.330507 3.322019 0.000000 5 C 2.599536 2.818430 3.330507 1.315066 0.000000 6 C 1.588330 2.599536 3.393179 2.497439 1.510294 7 H 1.083223 2.133281 3.313375 4.309772 3.315891 8 H 2.209030 1.076001 2.069170 3.861785 3.190297 9 H 3.156449 3.190297 3.861785 2.069170 1.076001 10 H 2.181428 3.299343 3.826650 2.672890 2.126858 11 H 2.192039 3.315891 4.309772 3.313375 2.133281 12 H 1.083159 2.126858 2.672890 3.826650 3.299343 13 H 3.481294 2.091447 1.073332 3.853777 3.999622 14 H 2.749811 2.091893 1.074746 3.298063 3.553079 15 H 3.494257 3.553079 3.298063 1.074746 2.091893 16 H 4.320818 3.999622 3.853777 1.073332 2.091447 6 7 8 9 10 6 C 0.000000 7 H 2.192039 0.000000 8 H 3.156449 2.415458 0.000000 9 H 2.209030 3.626587 3.200440 0.000000 10 H 1.083159 2.863425 4.047779 3.026557 0.000000 11 H 1.083223 2.286466 3.626587 2.415458 1.742952 12 H 2.181428 1.742952 3.026557 4.047779 2.257335 13 H 4.320818 4.196235 2.412876 4.361210 4.817600 14 H 3.494257 3.701716 3.039488 4.313331 3.614057 15 H 2.749811 4.515996 4.313331 3.039488 2.540697 16 H 3.481294 5.199756 4.361210 2.412876 3.728314 11 12 13 14 15 11 H 0.000000 12 H 2.863425 0.000000 13 H 5.199756 3.728314 0.000000 14 H 4.515996 2.540697 1.823902 0.000000 15 H 3.701716 3.614057 3.923700 2.926576 0.000000 16 H 4.196235 4.817600 4.123865 3.923700 1.823902 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7307920 2.9741242 2.0933039 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 223.3578064624 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= 7.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= 0.000162 0.000013 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000013 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723623. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.677301590 A.U. after 10 cycles NFock= 10 Conv=0.28D-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=4699768. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-02 4.66D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-03 1.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-05 7.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-07 5.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.62D-10 4.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-12 2.61D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-14 1.53D-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 -0.000061431 -0.000691658 -0.000058215 2 6 -0.000489142 -0.000321072 0.000104777 3 6 0.000514828 0.000988504 0.004235052 4 6 0.000514828 0.000988504 -0.004235052 5 6 -0.000489142 -0.000321072 -0.000104776 6 6 -0.000061431 -0.000691657 0.000058215 7 1 0.000037982 -0.000057574 -0.000001413 8 1 -0.000019740 -0.000115044 -0.000275857 9 1 -0.000019740 -0.000115043 0.000275857 10 1 -0.000029940 -0.000099880 0.000001041 11 1 0.000037982 -0.000057574 0.000001413 12 1 -0.000029940 -0.000099880 -0.000001041 13 1 0.000030958 0.000106110 0.000391344 14 1 0.000016484 0.000190612 0.000666135 15 1 0.000016484 0.000190613 -0.000666135 16 1 0.000030958 0.000106110 -0.000391344 ------------------------------------------------------------------- Cartesian Forces: Max 0.004235052 RMS 0.000930228 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 = 0.000000243 at pt 72 Maximum DWI gradient std dev = 0.021318940 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 = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 7.26153 # 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 0.708021 0.968397 0.793798 2 6 0 -0.410921 0.161818 1.408971 3 6 0 -0.329202 -1.121172 1.686160 4 6 0 -0.329202 -1.121172 -1.686160 5 6 0 -0.410921 0.161818 -1.408971 6 6 0 0.708021 0.968397 -0.793798 7 1 0 0.651546 1.992252 1.143246 8 1 0 -1.336322 0.683550 1.580304 9 1 0 -1.336322 0.683550 -1.580304 10 1 0 1.657402 0.568773 -1.128759 11 1 0 0.651546 1.992252 -1.143246 12 1 0 1.657402 0.568773 1.128759 13 1 0 -1.159959 -1.668805 2.088621 14 1 0 0.569562 -1.683431 1.509080 15 1 0 0.569562 -1.683431 -1.509080 16 1 0 -1.159959 -1.668805 -2.088621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510311 0.000000 3 C 2.497687 1.315133 0.000000 4 C 3.404749 3.351504 3.372319 0.000000 5 C 2.598998 2.817942 3.351504 1.315133 0.000000 6 C 1.587595 2.598998 3.404749 2.497687 1.510311 7 H 1.083320 2.133057 3.309083 4.319816 3.315590 8 H 2.208861 1.076070 2.069425 3.865371 3.172434 9 H 3.145923 3.172434 3.865371 2.069425 1.076070 10 H 2.181112 3.299038 3.837483 2.667059 2.126521 11 H 2.191713 3.315590 4.319816 3.309083 2.133057 12 H 1.083154 2.126521 2.667059 3.837483 3.299038 13 H 3.481487 2.091450 1.073329 3.903720 4.018133 14 H 2.750089 2.091964 1.074834 3.366522 3.589055 15 H 3.514912 3.589055 3.366522 1.074834 2.091964 16 H 4.330418 4.018133 3.903720 1.073329 2.091450 6 7 8 9 10 6 C 0.000000 7 H 2.191713 0.000000 8 H 3.145923 2.419781 0.000000 9 H 2.208861 3.616910 3.160608 0.000000 10 H 1.083154 2.863572 4.039131 3.029761 0.000000 11 H 1.083320 2.286491 3.616910 2.419781 1.743057 12 H 2.181112 1.743057 3.029761 4.039131 2.257519 13 H 4.330418 4.192687 2.413102 4.361845 4.826574 14 H 3.514912 3.694753 3.039748 4.333508 3.635109 15 H 2.750089 4.533453 4.333508 3.039748 2.529914 16 H 3.481487 5.208632 4.361845 2.413102 3.723656 11 12 13 14 15 11 H 0.000000 12 H 2.863572 0.000000 13 H 5.208632 3.723656 0.000000 14 H 4.533453 2.529914 1.824096 0.000000 15 H 3.694753 3.635109 3.991856 3.018161 0.000000 16 H 4.192687 4.826574 4.177243 3.991856 1.824096 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7557719 2.9312437 2.0788921 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 223.0742229392 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= 8.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= 0.000141 0.000010 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000031 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723539. 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) = -231.677908405 A.U. after 10 cycles NFock= 10 Conv=0.25D-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=4699662. 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 4.60D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-03 1.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 6.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-07 5.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.62D-10 4.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-12 2.64D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032110 -0.000639548 -0.000053731 2 6 -0.000471757 -0.000369720 -0.000026117 3 6 0.000480666 0.000987155 0.003827185 4 6 0.000480666 0.000987155 -0.003827185 5 6 -0.000471757 -0.000369720 0.000026117 6 6 -0.000032110 -0.000639547 0.000053731 7 1 0.000033830 -0.000053733 -0.000000028 8 1 0.000005830 -0.000143564 -0.000288798 9 1 0.000005830 -0.000143564 0.000288798 10 1 -0.000027216 -0.000091793 -0.000001718 11 1 0.000033830 -0.000053733 0.000000028 12 1 -0.000027216 -0.000091793 0.000001718 13 1 0.000022681 0.000094999 0.000340983 14 1 -0.000011925 0.000216203 0.000632651 15 1 -0.000011925 0.000216203 -0.000632651 16 1 0.000022681 0.000094999 -0.000340983 ------------------------------------------------------------------- Cartesian Forces: Max 0.003827185 RMS 0.000849410 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 = 0.000000224 at pt 72 Maximum DWI gradient std dev = 0.027068651 at pt 72 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 = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 7.55207 # 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 0.707845 0.964268 0.793429 2 6 0 -0.413669 0.160790 1.407943 3 6 0 -0.326523 -1.116044 1.710953 4 6 0 -0.326523 -1.116044 -1.710953 5 6 0 -0.413669 0.160790 -1.407943 6 6 0 0.707845 0.964268 -0.793429 7 1 0 0.653919 1.988202 1.143356 8 1 0 -1.344513 0.679461 1.558173 9 1 0 -1.344513 0.679461 -1.558173 10 1 0 1.655742 0.561688 -1.129027 11 1 0 0.653919 1.988202 -1.143356 12 1 0 1.655742 0.561688 1.129027 13 1 0 -1.158392 -1.661608 2.113926 14 1 0 0.578405 -1.675066 1.556006 15 1 0 0.578405 -1.675066 -1.556006 16 1 0 -1.158392 -1.661608 -2.113926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510298 0.000000 3 C 2.497892 1.315186 0.000000 4 C 3.416071 3.371262 3.421905 0.000000 5 C 2.597962 2.815886 3.371262 1.315186 0.000000 6 C 1.586857 2.597962 3.416071 2.497892 1.510298 7 H 1.083419 2.132882 3.304509 4.329514 3.314862 8 H 2.208647 1.076131 2.069658 3.866177 3.151719 9 H 3.134217 3.151719 3.866177 2.069658 1.076131 10 H 2.180921 3.298394 3.848330 2.661353 2.126259 11 H 2.191457 3.314862 4.329514 3.304509 2.132882 12 H 1.083147 2.126259 2.661353 3.848330 3.298394 13 H 3.481634 2.091448 1.073328 3.952131 4.034762 14 H 2.750339 2.092009 1.074899 3.435756 3.624855 15 H 3.535913 3.624855 3.435756 1.074899 2.092009 16 H 4.339444 4.034762 3.952131 1.073328 2.091448 6 7 8 9 10 6 C 0.000000 7 H 2.191457 0.000000 8 H 3.134217 2.424584 0.000000 9 H 2.208647 3.606216 3.116346 0.000000 10 H 1.083147 2.863969 4.029447 3.033079 0.000000 11 H 1.083419 2.286713 3.606216 2.424584 1.743215 12 H 2.180921 1.743215 3.033079 4.029447 2.258054 13 H 4.339444 4.188984 2.413318 4.358847 4.835198 14 H 3.535913 3.687209 3.039970 4.351956 3.656928 15 H 2.750339 4.551021 4.351956 3.039970 2.519134 16 H 3.481634 5.216845 4.358847 2.413318 3.719197 11 12 13 14 15 11 H 0.000000 12 H 2.863969 0.000000 13 H 5.216845 3.719197 0.000000 14 H 4.551021 2.519134 1.824259 0.000000 15 H 3.687209 3.656928 4.060178 3.112011 0.000000 16 H 4.188984 4.835198 4.227851 4.060178 1.824259 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7819076 2.8906225 2.0652654 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 222.8174403592 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= 8.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= 0.000119 0.000012 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000049 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723539. 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) = -231.678468796 A.U. after 10 cycles NFock= 10 Conv=0.26D-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=4699662. 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 4.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-03 1.32D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-05 6.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-07 5.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.63D-10 4.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-12 2.68D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013006 -0.000592155 -0.000050695 2 6 -0.000446194 -0.000412022 -0.000109908 3 6 0.000445576 0.000981792 0.003480802 4 6 0.000445576 0.000981792 -0.003480802 5 6 -0.000446194 -0.000412022 0.000109908 6 6 -0.000013006 -0.000592154 0.000050695 7 1 0.000029129 -0.000049997 0.000000699 8 1 0.000031469 -0.000167099 -0.000290006 9 1 0.000031469 -0.000167099 0.000290006 10 1 -0.000024631 -0.000083490 -0.000003812 11 1 0.000029129 -0.000049998 -0.000000699 12 1 -0.000024631 -0.000083491 0.000003812 13 1 0.000017505 0.000086194 0.000301530 14 1 -0.000039846 0.000236778 0.000596844 15 1 -0.000039846 0.000236778 -0.000596844 16 1 0.000017505 0.000086194 -0.000301530 ------------------------------------------------------------------- Cartesian Forces: Max 0.003480802 RMS 0.000781271 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 = 0.000000211 at pt 73 Maximum DWI gradient std dev = 0.032950218 at pt 72 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 = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 7.84262 # 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 0.707761 0.960132 0.793055 2 6 0 -0.416367 0.159431 1.406336 3 6 0 -0.323948 -1.110594 1.735447 4 6 0 -0.323948 -1.110594 -1.735447 5 6 0 -0.416367 0.159431 -1.406336 6 6 0 0.707761 0.960132 -0.793055 7 1 0 0.656044 1.984100 1.143527 8 1 0 -1.352700 0.674232 1.534506 9 1 0 -1.352700 0.674232 -1.534506 10 1 0 1.654182 0.554768 -1.129443 11 1 0 0.656044 1.984100 -1.143527 12 1 0 1.654182 0.554768 1.129443 13 1 0 -1.157102 -1.654346 2.138216 14 1 0 0.587188 -1.665543 1.603677 15 1 0 0.587188 -1.665543 -1.603677 16 1 0 -1.157102 -1.654346 -2.138216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510265 0.000000 3 C 2.498086 1.315226 0.000000 4 C 3.427193 3.390030 3.470894 0.000000 5 C 2.596556 2.812672 3.390030 1.315226 0.000000 6 C 1.586109 2.596556 3.427193 2.498086 1.510265 7 H 1.083520 2.132733 3.299680 4.338894 3.313801 8 H 2.208390 1.076181 2.069859 3.864780 3.128943 9 H 3.121662 3.128943 3.864780 2.069859 1.076181 10 H 2.180832 3.297520 3.859278 2.655875 2.126061 11 H 2.191240 3.313801 4.338894 3.299680 2.132733 12 H 1.083139 2.126061 2.655875 3.859278 3.297520 13 H 3.481762 2.091441 1.073329 3.999384 4.049978 14 H 2.750603 2.092032 1.074942 3.505408 3.660305 15 H 3.557110 3.660305 3.505408 1.074942 2.092032 16 H 4.348052 4.049978 3.999384 1.073329 2.091441 6 7 8 9 10 6 C 0.000000 7 H 2.191240 0.000000 8 H 3.121662 2.429747 0.000000 9 H 2.208390 3.594810 3.069011 0.000000 10 H 1.083139 2.864552 4.018984 3.036394 0.000000 11 H 1.083520 2.287053 3.594810 2.429747 1.743406 12 H 2.180832 1.743406 3.036394 4.018984 2.258886 13 H 4.348052 4.185116 2.413504 4.353093 4.843666 14 H 3.557110 3.679181 3.040148 4.368742 3.679430 15 H 2.750603 4.568562 4.368742 3.040148 2.508617 16 H 3.481762 5.224521 4.353093 2.413504 3.714987 11 12 13 14 15 11 H 0.000000 12 H 2.864552 0.000000 13 H 5.224521 3.714987 0.000000 14 H 4.568562 2.508617 1.824392 0.000000 15 H 3.679181 3.679430 4.128491 3.207354 0.000000 16 H 4.185116 4.843666 4.276431 4.128491 1.824392 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8093496 2.8518329 2.0521887 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 222.5825109151 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= 8.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= 0.000099 0.000020 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000065 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.678988232 A.U. after 10 cycles NFock= 10 Conv=0.27D-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= 4.46D-02 4.52D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-03 1.30D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-05 6.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 5.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.65D-10 4.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-12 2.76D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002782 -0.000549212 -0.000048083 2 6 -0.000413131 -0.000447323 -0.000151502 3 6 0.000409800 0.000972022 0.003181771 4 6 0.000409800 0.000972022 -0.003181771 5 6 -0.000413131 -0.000447323 0.000151502 6 6 -0.000002782 -0.000549212 0.000048083 7 1 0.000024150 -0.000046415 0.000000896 8 1 0.000054644 -0.000184502 -0.000280544 9 1 0.000054644 -0.000184502 0.000280544 10 1 -0.000022143 -0.000075177 -0.000005223 11 1 0.000024150 -0.000046415 -0.000000896 12 1 -0.000022143 -0.000075177 0.000005223 13 1 0.000014361 0.000079347 0.000270784 14 1 -0.000064898 0.000251261 0.000558066 15 1 -0.000064898 0.000251261 -0.000558066 16 1 0.000014361 0.000079347 -0.000270784 ------------------------------------------------------------------- Cartesian Forces: Max 0.003181771 RMS 0.000722189 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 = 0.000000204 at pt 74 Maximum DWI gradient std dev = 0.038546942 at pt 72 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 = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 8.13318 # 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 0.707725 0.955985 0.792676 2 6 0 -0.418958 0.157750 1.404374 3 6 0 -0.321491 -1.104837 1.759727 4 6 0 -0.321491 -1.104837 -1.759727 5 6 0 -0.418958 0.157750 -1.404374 6 6 0 0.707725 0.955985 -0.792676 7 1 0 0.657863 1.979958 1.143717 8 1 0 -1.360657 0.667942 1.509988 9 1 0 -1.360657 0.667942 -1.509988 10 1 0 1.652720 0.548083 -1.129972 11 1 0 0.657863 1.979958 -1.143717 12 1 0 1.652720 0.548083 1.129972 13 1 0 -1.155995 -1.646975 2.161879 14 1 0 0.595714 -1.654950 1.651742 15 1 0 0.595714 -1.654950 -1.651742 16 1 0 -1.155995 -1.646975 -2.161879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510221 0.000000 3 C 2.498291 1.315257 0.000000 4 C 3.438172 3.408102 3.519453 0.000000 5 C 2.594922 2.808748 3.408102 1.315257 0.000000 6 C 1.585352 2.594922 3.438172 2.498291 1.510221 7 H 1.083622 2.132587 3.294626 4.347997 3.312515 8 H 2.208100 1.076218 2.070020 3.861819 3.104931 9 H 3.108606 3.104931 3.861819 2.070020 1.076218 10 H 2.180820 3.296532 3.870402 2.650706 2.125914 11 H 2.191033 3.312515 4.347997 3.294626 2.132587 12 H 1.083129 2.125914 2.650706 3.870402 3.296532 13 H 3.481891 2.091427 1.073330 4.045899 4.064285 14 H 2.750913 2.092040 1.074965 3.575193 3.695306 15 H 3.578366 3.695306 3.575193 1.074965 2.092040 16 H 4.356402 4.064285 4.045899 1.073330 2.091427 6 7 8 9 10 6 C 0.000000 7 H 2.191033 0.000000 8 H 3.108606 2.435152 0.000000 9 H 2.208100 3.583010 3.019976 0.000000 10 H 1.083129 2.865252 4.008017 3.039609 0.000000 11 H 1.083622 2.287435 3.583010 2.435152 1.743616 12 H 2.180820 1.743616 3.039609 4.008017 2.259944 13 H 4.356402 4.181073 2.413646 4.345495 4.852158 14 H 3.578366 3.670764 3.040281 4.384033 3.702505 15 H 2.750913 4.585958 4.384033 3.040281 2.498571 16 H 3.481891 5.231796 4.345495 2.413646 3.711063 11 12 13 14 15 11 H 0.000000 12 H 2.865252 0.000000 13 H 5.231796 3.711063 0.000000 14 H 4.585958 2.498571 1.824497 0.000000 15 H 3.670764 3.702505 4.196695 3.303483 0.000000 16 H 4.181073 4.852158 4.323757 4.196695 1.824497 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8382716 2.8144118 2.0394179 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 222.3638762622 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= 8.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= 0.000082 0.000032 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000079 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723479. 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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.679470135 A.U. after 10 cycles NFock= 10 Conv=0.28D-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=4699578. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.44D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-03 1.29D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-05 6.79D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 5.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-10 4.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-12 2.83D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000243 -0.000510335 -0.000045278 2 6 -0.000374171 -0.000475072 -0.000157458 3 6 0.000373934 0.000957510 0.002917626 4 6 0.000373934 0.000957510 -0.002917627 5 6 -0.000374171 -0.000475072 0.000157458 6 6 0.000000243 -0.000510334 0.000045279 7 1 0.000019179 -0.000043024 0.000000696 8 1 0.000073660 -0.000195348 -0.000262169 9 1 0.000073660 -0.000195348 0.000262169 10 1 -0.000019750 -0.000067067 -0.000005980 11 1 0.000019179 -0.000043024 -0.000000696 12 1 -0.000019750 -0.000067067 0.000005980 13 1 0.000012397 0.000074081 0.000246699 14 1 -0.000085492 0.000259255 0.000516299 15 1 -0.000085492 0.000259255 -0.000516299 16 1 0.000012397 0.000074081 -0.000246699 ------------------------------------------------------------------- Cartesian Forces: Max 0.002917627 RMS 0.000669242 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 = 0.000000198 at pt 74 Maximum DWI gradient std dev = 0.043594310 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 8.42375 # 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 0.707688 0.951815 0.792296 2 6 0 -0.421401 0.155762 1.402282 3 6 0 -0.319154 -1.098786 1.783883 4 6 0 -0.319154 -1.098786 -1.783883 5 6 0 -0.421401 0.155762 -1.402282 6 6 0 0.707688 0.951815 -0.792296 7 1 0 0.659342 1.975780 1.143893 8 1 0 -1.368213 0.660695 1.485267 9 1 0 -1.368213 0.660695 -1.485267 10 1 0 1.651349 0.541668 -1.130577 11 1 0 0.659342 1.975780 -1.143893 12 1 0 1.651349 0.541668 1.130577 13 1 0 -1.154982 -1.639440 2.185284 14 1 0 0.603838 -1.643389 1.699884 15 1 0 0.603838 -1.643389 -1.699884 16 1 0 -1.154982 -1.639440 -2.185284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510174 0.000000 3 C 2.498522 1.315281 0.000000 4 C 3.449067 3.425783 3.567765 0.000000 5 C 2.593206 2.804565 3.425783 1.315281 0.000000 6 C 1.584592 2.593206 3.449067 2.498522 1.510174 7 H 1.083725 2.132424 3.289376 4.356866 3.311114 8 H 2.207787 1.076241 2.070137 3.857932 3.080479 9 H 3.095385 3.080479 3.857932 2.070137 1.076241 10 H 2.180862 3.295541 3.881758 2.645898 2.125803 11 H 2.190815 3.311114 4.356866 3.289376 2.132424 12 H 1.083120 2.125803 2.645898 3.881758 3.295541 13 H 3.482034 2.091408 1.073331 4.092090 4.078177 14 H 2.751288 2.092039 1.074971 3.644878 3.729812 15 H 3.599560 3.729812 3.644878 1.074971 2.092039 16 H 4.364645 4.078177 4.092090 1.073331 2.091408 6 7 8 9 10 6 C 0.000000 7 H 2.190815 0.000000 8 H 3.095385 2.440689 0.000000 9 H 2.207787 3.571122 2.970535 0.000000 10 H 1.083120 2.866002 3.996819 3.042650 0.000000 11 H 1.083725 2.287787 3.571122 2.440689 1.743826 12 H 2.180862 1.743826 3.042650 3.996819 2.261155 13 H 4.364645 4.176851 2.413734 4.336938 4.860829 14 H 3.599560 3.662046 3.040369 4.398065 3.726025 15 H 2.751288 4.603100 4.398065 3.040369 2.489148 16 H 3.482034 5.238798 4.336938 2.413734 3.707443 11 12 13 14 15 11 H 0.000000 12 H 2.866002 0.000000 13 H 5.238798 3.707443 0.000000 14 H 4.603100 2.489148 1.824576 0.000000 15 H 3.662046 3.726025 4.264738 3.399768 0.000000 16 H 4.176851 4.860829 4.370567 4.264738 1.824576 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8688539 2.7779141 2.0267250 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 222.1559711919 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= 8.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= 0.000068 0.000048 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000092 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723311. 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) = -231.679916526 A.U. after 10 cycles NFock= 10 Conv=0.29D-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=4699366. 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 4.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-03 1.28D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-05 6.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 5.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.68D-10 4.70D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-12 2.90D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002128 -0.000475065 -0.000041973 2 6 -0.000331468 -0.000494807 -0.000135277 3 6 0.000338708 0.000937937 0.002678054 4 6 0.000338708 0.000937937 -0.002678054 5 6 -0.000331468 -0.000494807 0.000135277 6 6 -0.000002128 -0.000475065 0.000041973 7 1 0.000014475 -0.000039842 0.000000224 8 1 0.000087635 -0.000199817 -0.000237073 9 1 0.000087635 -0.000199817 0.000237073 10 1 -0.000017479 -0.000059357 -0.000006149 11 1 0.000014475 -0.000039842 -0.000000224 12 1 -0.000017479 -0.000059357 0.000006149 13 1 0.000011040 0.000070032 0.000227418 14 1 -0.000100784 0.000260917 0.000472052 15 1 -0.000100784 0.000260917 -0.000472052 16 1 0.000011040 0.000070032 -0.000227418 ------------------------------------------------------------------- Cartesian Forces: Max 0.002678054 RMS 0.000620288 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 = 0.000000192 at pt 37 Maximum DWI gradient std dev = 0.047927828 at pt 48 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 = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 8.71433 # 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 0.707610 0.947606 0.791919 2 6 0 -0.423667 0.153493 1.400270 3 6 0 -0.316929 -1.092453 1.807999 4 6 0 -0.316929 -1.092453 -1.807999 5 6 0 -0.423667 0.153493 -1.400270 6 6 0 0.707610 0.947606 -0.791919 7 1 0 0.660471 1.971562 1.144024 8 1 0 -1.375252 0.652614 1.460923 9 1 0 -1.375252 0.652614 -1.460923 10 1 0 1.650054 0.535532 -1.131220 11 1 0 0.660471 1.971562 -1.144024 12 1 0 1.650054 0.535532 1.131220 13 1 0 -1.153985 -1.631688 2.208756 14 1 0 0.611470 -1.630967 1.747826 15 1 0 0.611470 -1.630967 -1.747826 16 1 0 -1.153985 -1.631688 -2.208756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510130 0.000000 3 C 2.498787 1.315301 0.000000 4 C 3.459927 3.443365 3.615998 0.000000 5 C 2.591543 2.800540 3.443365 1.315301 0.000000 6 C 1.583837 2.591543 3.459927 2.498787 1.510130 7 H 1.083830 2.132227 3.283955 4.365540 3.309707 8 H 2.207465 1.076250 2.070209 3.853719 3.056314 9 H 3.082309 3.056314 3.853719 2.070209 1.076250 10 H 2.180933 3.294650 3.893375 2.641475 2.125714 11 H 2.190567 3.309707 4.365540 3.283955 2.132227 12 H 1.083112 2.125714 2.641475 3.893375 3.294650 13 H 3.482200 2.091384 1.073332 4.138328 4.092103 14 H 2.751733 2.092033 1.074962 3.714271 3.763816 15 H 3.620577 3.763816 3.714271 1.074962 2.092033 16 H 4.372910 4.092103 4.138328 1.073332 2.091384 6 7 8 9 10 6 C 0.000000 7 H 2.190567 0.000000 8 H 3.082309 2.446266 0.000000 9 H 2.207465 3.559429 2.921845 0.000000 10 H 1.083112 2.866739 3.985648 3.045470 0.000000 11 H 1.083830 2.288048 3.559429 2.446266 1.744024 12 H 2.180933 1.744024 3.045470 3.985648 2.262441 13 H 4.372910 4.172447 2.413762 4.328225 4.869797 14 H 3.620577 3.653107 3.040414 4.411107 3.749837 15 H 2.751733 4.619892 4.411107 3.040414 2.480439 16 H 3.482200 5.245645 4.328225 2.413762 3.704128 11 12 13 14 15 11 H 0.000000 12 H 2.866739 0.000000 13 H 5.245645 3.704128 0.000000 14 H 4.619892 2.480439 1.824633 0.000000 15 H 3.653107 3.749837 4.332593 3.495651 0.000000 16 H 4.172447 4.869797 4.417511 4.332593 1.824633 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9012679 2.7419508 2.0139162 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 221.9536688547 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= 8.12D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= 0.000057 0.000068 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000102 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723311. 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) = -231.680328594 A.U. after 10 cycles NFock= 10 Conv=0.29D-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=4699366. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-02 4.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-03 1.26D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-05 6.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 5.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.69D-10 4.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-12 2.97D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008107 -0.000442870 -0.000038084 2 6 -0.000287364 -0.000506257 -0.000092958 3 6 0.000304800 0.000913050 0.002455055 4 6 0.000304800 0.000913050 -0.002455055 5 6 -0.000287364 -0.000506257 0.000092958 6 6 -0.000008107 -0.000442870 0.000038084 7 1 0.000010246 -0.000036871 -0.000000401 8 1 0.000096372 -0.000198536 -0.000207650 9 1 0.000096372 -0.000198536 0.000207650 10 1 -0.000015364 -0.000052204 -0.000005832 11 1 0.000010246 -0.000036871 0.000000401 12 1 -0.000015364 -0.000052204 0.000005832 13 1 0.000009966 0.000066875 0.000211306 14 1 -0.000110550 0.000256813 0.000426219 15 1 -0.000110550 0.000256813 -0.000426219 16 1 0.000009966 0.000066875 -0.000211306 ------------------------------------------------------------------- Cartesian Forces: Max 0.002455055 RMS 0.000573889 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 = 0.000000186 at pt 37 Maximum DWI gradient std dev = 0.051564771 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 9.00491 # 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 0.707453 0.943333 0.791549 2 6 0 -0.425742 0.150972 1.398519 3 6 0 -0.314802 -1.085850 1.832144 4 6 0 -0.314802 -1.085850 -1.832144 5 6 0 -0.425742 0.150972 -1.398519 6 6 0 0.707453 0.943333 -0.791549 7 1 0 0.661259 1.967296 1.144084 8 1 0 -1.381713 0.643831 1.437443 9 1 0 -1.381713 0.643831 -1.437443 10 1 0 1.648822 0.529659 -1.131865 11 1 0 0.661259 1.967296 -1.144084 12 1 0 1.648822 0.529659 1.131865 13 1 0 -1.152933 -1.623669 2.232558 14 1 0 0.618569 -1.617795 1.795320 15 1 0 0.618569 -1.617795 -1.795320 16 1 0 -1.152933 -1.623669 -2.232558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510093 0.000000 3 C 2.499085 1.315320 0.000000 4 C 3.470786 3.461101 3.664288 0.000000 5 C 2.590052 2.797038 3.461101 1.315320 0.000000 6 C 1.583098 2.590052 3.470786 2.499085 1.510093 7 H 1.083934 2.131980 3.278387 4.374051 3.308388 8 H 2.207146 1.076245 2.070238 3.849714 3.033063 9 H 3.069645 3.033063 3.849714 2.070238 1.076245 10 H 2.181015 3.293944 3.905258 2.637438 2.125635 11 H 2.190276 3.308388 4.374051 3.278387 2.131980 12 H 1.083105 2.125635 2.637438 3.905258 3.293944 13 H 3.482391 2.091358 1.073334 4.184916 4.106444 14 H 2.752242 2.092027 1.074943 3.783205 3.797333 15 H 3.641315 3.797333 3.783205 1.074943 2.092027 16 H 4.381297 4.106444 4.184916 1.073334 2.091358 6 7 8 9 10 6 C 0.000000 7 H 2.190276 0.000000 8 H 3.069645 2.451805 0.000000 9 H 2.207146 3.548178 2.874886 0.000000 10 H 1.083105 2.867407 3.974735 3.048041 0.000000 11 H 1.083934 2.288168 3.548178 2.451805 1.744198 12 H 2.181015 1.744198 3.048041 3.974735 2.263731 13 H 4.381297 4.167865 2.413733 4.320047 4.879140 14 H 3.641315 3.644010 3.040421 4.423442 3.773778 15 H 2.752242 4.636248 4.423442 3.040421 2.472480 16 H 3.482391 5.252431 4.320047 2.413733 3.701105 11 12 13 14 15 11 H 0.000000 12 H 2.867407 0.000000 13 H 5.252431 3.701105 0.000000 14 H 4.636248 2.472480 1.824673 0.000000 15 H 3.644010 3.773778 4.400234 3.590640 0.000000 16 H 4.167865 4.879140 4.465117 4.400234 1.824673 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9356623 2.7062143 2.0008427 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 221.7525958587 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= 8.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= 0.000050 0.000089 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000110 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723223. 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) = -231.680707140 A.U. after 10 cycles NFock= 10 Conv=0.28D-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=4699244. 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 4.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.25D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-05 6.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 5.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.68D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 3.03D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016009 -0.000413140 -0.000033686 2 6 -0.000244080 -0.000509494 -0.000038605 3 6 0.000272723 0.000882766 0.002242881 4 6 0.000272723 0.000882766 -0.002242881 5 6 -0.000244080 -0.000509494 0.000038605 6 6 -0.000016009 -0.000413140 0.000033686 7 1 0.000006627 -0.000034096 -0.000001078 8 1 0.000100222 -0.000192458 -0.000176282 9 1 0.000100222 -0.000192458 0.000176282 10 1 -0.000013434 -0.000045714 -0.000005157 11 1 0.000006627 -0.000034096 0.000001078 12 1 -0.000013434 -0.000045714 0.000005157 13 1 0.000009035 0.000064322 0.000196978 14 1 -0.000115085 0.000247815 0.000379937 15 1 -0.000115085 0.000247815 -0.000379937 16 1 0.000009035 0.000064322 -0.000196978 ------------------------------------------------------------------- Cartesian Forces: Max 0.002242881 RMS 0.000529173 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 = 0.000000178 at pt 74 Maximum DWI gradient std dev = 0.054603633 at pt 71 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 9.29548 # 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 0.707190 0.938976 0.791192 2 6 0 -0.427626 0.148233 1.397177 3 6 0 -0.312750 -1.078990 1.856361 4 6 0 -0.312750 -1.078990 -1.856361 5 6 0 -0.427626 0.148233 -1.397177 6 6 0 0.707190 0.938976 -0.791192 7 1 0 0.661730 1.962969 1.144056 8 1 0 -1.387578 0.634479 1.415210 9 1 0 -1.387578 0.634479 -1.415210 10 1 0 1.647634 0.524018 -1.132481 11 1 0 0.661730 1.962969 -1.144056 12 1 0 1.647634 0.524018 1.132481 13 1 0 -1.151773 -1.615342 2.256881 14 1 0 0.625135 -1.603981 1.842159 15 1 0 0.625135 -1.603981 -1.842159 16 1 0 -1.151773 -1.615342 -2.256881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510065 0.000000 3 C 2.499409 1.315341 0.000000 4 C 3.481666 3.479192 3.712721 0.000000 5 C 2.588830 2.794354 3.479192 1.315341 0.000000 6 C 1.582385 2.588830 3.481666 2.499409 1.510065 7 H 1.084040 2.131674 3.272691 4.382422 3.307239 8 H 2.206845 1.076229 2.070229 3.846349 3.011222 9 H 3.057610 3.011222 3.846349 2.070229 1.076229 10 H 2.181088 3.293492 3.917386 2.633769 2.125554 11 H 2.189935 3.307239 4.382422 3.272691 2.131674 12 H 1.083099 2.125554 2.633769 3.917386 3.293492 13 H 3.482603 2.091334 1.073336 4.232067 4.121495 14 H 2.752797 2.092025 1.074916 3.851531 3.830385 15 H 3.661680 3.830385 3.851531 1.074916 2.092025 16 H 4.389878 4.121495 4.232067 1.073336 2.091334 6 7 8 9 10 6 C 0.000000 7 H 2.189935 0.000000 8 H 3.057610 2.457249 0.000000 9 H 2.206845 3.537568 2.830419 0.000000 10 H 1.083099 2.867962 3.964270 3.050352 0.000000 11 H 1.084040 2.288111 3.537568 2.457249 1.744339 12 H 2.181088 1.744339 3.050352 3.964270 2.264962 13 H 4.389878 4.163110 2.413651 4.312951 4.888897 14 H 3.661680 3.634807 3.040395 4.435331 3.797679 15 H 2.752797 4.652091 4.435331 3.040395 2.465264 16 H 3.482603 5.259228 4.312951 2.413651 3.698353 11 12 13 14 15 11 H 0.000000 12 H 2.867962 0.000000 13 H 5.259228 3.698353 0.000000 14 H 4.652091 2.465264 1.824699 0.000000 15 H 3.634807 3.797679 4.467623 3.684317 0.000000 16 H 4.163110 4.888897 4.513762 4.467623 1.824699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9721536 2.6704929 1.9874074 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 221.5493561455 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= 8.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= 0.000046 0.000111 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000115 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723223. 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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.681052885 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699244. 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 4.26D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-05 6.68D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 5.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-10 4.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-12 3.09D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024333 -0.000385192 -0.000028955 2 6 -0.000203488 -0.000505059 0.000020074 3 6 0.000242791 0.000847288 0.002037812 4 6 0.000242791 0.000847288 -0.002037812 5 6 -0.000203488 -0.000505059 -0.000020073 6 6 -0.000024333 -0.000385192 0.000028955 7 1 0.000003677 -0.000031488 -0.000001722 8 1 0.000099974 -0.000182763 -0.000145133 9 1 0.000099974 -0.000182763 0.000145133 10 1 -0.000011703 -0.000039931 -0.000004262 11 1 0.000003677 -0.000031488 0.000001722 12 1 -0.000011703 -0.000039931 0.000004262 13 1 0.000008217 0.000062113 0.000183338 14 1 -0.000115135 0.000235032 0.000334420 15 1 -0.000115135 0.000235032 -0.000334420 16 1 0.000008217 0.000062113 -0.000183338 ------------------------------------------------------------------- Cartesian Forces: Max 0.002037812 RMS 0.000485683 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 = 0.000000174 at pt 37 Maximum DWI gradient std dev = 0.057068319 at pt 71 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 9.58605 # 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 0.706799 0.934513 0.790852 2 6 0 -0.429326 0.145308 1.396345 3 6 0 -0.310753 -1.071885 1.880668 4 6 0 -0.310753 -1.071885 -1.880668 5 6 0 -0.429326 0.145308 -1.396345 6 6 0 0.706799 0.934513 -0.790852 7 1 0 0.661921 1.958571 1.143927 8 1 0 -1.392869 0.624677 1.394480 9 1 0 -1.392869 0.624677 -1.394480 10 1 0 1.646472 0.518564 -1.133043 11 1 0 0.661921 1.958571 -1.143927 12 1 0 1.646472 0.518564 1.133043 13 1 0 -1.150465 -1.606678 2.281833 14 1 0 0.631199 -1.589621 1.888177 15 1 0 0.631199 -1.589621 -1.888177 16 1 0 -1.150465 -1.606678 -2.281833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510048 0.000000 3 C 2.499748 1.315365 0.000000 4 C 3.492572 3.497775 3.761335 0.000000 5 C 2.587945 2.792690 3.497775 1.315365 0.000000 6 C 1.581705 2.587945 3.492572 2.499748 1.510048 7 H 1.084145 2.131304 3.266886 4.390664 3.306316 8 H 2.206574 1.076203 2.070187 3.843942 2.991139 9 H 3.046355 2.991139 3.843942 2.070187 1.076203 10 H 2.181141 3.293336 3.929722 2.630437 2.125462 11 H 2.189539 3.306316 4.390664 3.266886 2.131304 12 H 1.083095 2.125462 2.630437 3.929722 3.293336 13 H 3.482830 2.091312 1.073338 4.279899 4.137450 14 H 2.753377 2.092030 1.074886 3.919122 3.863001 15 H 3.681598 3.863001 3.919122 1.074886 2.092030 16 H 4.398690 4.137450 4.279899 1.073338 2.091312 6 7 8 9 10 6 C 0.000000 7 H 2.189539 0.000000 8 H 3.046355 2.462562 0.000000 9 H 2.206574 3.527740 2.788960 0.000000 10 H 1.083095 2.868371 3.954394 3.052409 0.000000 11 H 1.084145 2.287855 3.527740 2.462562 1.744442 12 H 2.181141 1.744442 3.052409 3.954394 2.266087 13 H 4.398690 4.158193 2.413524 4.307317 4.899071 14 H 3.681598 3.625536 3.040345 4.446999 3.821387 15 H 2.753377 4.667361 4.446999 3.040345 2.458750 16 H 3.482830 5.266078 4.307317 2.413524 3.695840 11 12 13 14 15 11 H 0.000000 12 H 2.868371 0.000000 13 H 5.266078 3.695840 0.000000 14 H 4.667361 2.458750 1.824714 0.000000 15 H 3.625536 3.821387 4.534711 3.776354 0.000000 16 H 4.158193 4.899071 4.563666 4.534711 1.824714 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0108200 2.6346759 1.9735656 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 221.3416682754 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= 8.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= 0.000044 0.000133 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000119 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723047. 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) = -231.681366637 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=4699008. 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 4.21D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-05 6.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 5.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.61D-10 4.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-12 3.14D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031845 -0.000358316 -0.000024118 2 6 -0.000166942 -0.000493988 0.000076408 3 6 0.000215127 0.000807154 0.001837823 4 6 0.000215127 0.000807154 -0.001837823 5 6 -0.000166943 -0.000493988 -0.000076408 6 6 -0.000031845 -0.000358316 0.000024118 7 1 0.000001385 -0.000029014 -0.000002272 8 1 0.000096728 -0.000170736 -0.000115949 9 1 0.000096728 -0.000170736 0.000115948 10 1 -0.000010172 -0.000034834 -0.000003281 11 1 0.000001385 -0.000029014 0.000002272 12 1 -0.000010172 -0.000034834 0.000003281 13 1 0.000007522 0.000060016 0.000169611 14 1 -0.000111803 0.000219717 0.000290776 15 1 -0.000111803 0.000219717 -0.000290776 16 1 0.000007522 0.000060016 -0.000169611 ------------------------------------------------------------------- Cartesian Forces: Max 0.001837823 RMS 0.000443235 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 = 0.000000209 at pt 37 Maximum DWI gradient std dev = 0.059222922 at pt 71 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 9.87662 # 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 0.706271 0.929928 0.790532 2 6 0 -0.430858 0.142226 1.396079 3 6 0 -0.308788 -1.064546 1.905060 4 6 0 -0.308788 -1.064546 -1.905060 5 6 0 -0.430858 0.142226 -1.396079 6 6 0 0.706271 0.929928 -0.790532 7 1 0 0.661870 1.954088 1.143695 8 1 0 -1.397632 0.614521 1.375382 9 1 0 -1.397632 0.614521 -1.375382 10 1 0 1.645323 0.513252 -1.133536 11 1 0 0.661870 1.954088 -1.143695 12 1 0 1.645323 0.513252 1.133536 13 1 0 -1.148984 -1.597663 2.307447 14 1 0 0.636815 -1.574791 1.933266 15 1 0 0.636815 -1.574791 -1.933266 16 1 0 -1.148984 -1.597663 -2.307447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510041 0.000000 3 C 2.500089 1.315394 0.000000 4 C 3.503497 3.516919 3.810120 0.000000 5 C 2.587432 2.792158 3.516919 1.315394 0.000000 6 C 1.581065 2.587432 3.503497 2.500089 1.510041 7 H 1.084250 2.130868 3.260983 4.398777 3.305654 8 H 2.206340 1.076170 2.070122 3.842674 2.972996 9 H 3.035963 2.972996 3.842674 2.070122 1.076170 10 H 2.181164 3.293499 3.942215 2.627402 2.125351 11 H 2.189089 3.305654 4.398777 3.260983 2.130868 12 H 1.083093 2.125351 2.627402 3.942215 3.293499 13 H 3.483062 2.091295 1.073340 4.328436 4.154398 14 H 2.753958 2.092043 1.074853 3.985883 3.895204 15 H 3.701016 3.895204 3.985883 1.074853 2.092043 16 H 4.407739 4.154398 4.328436 1.073340 2.091295 6 7 8 9 10 6 C 0.000000 7 H 2.189089 0.000000 8 H 3.035963 2.467726 0.000000 9 H 2.206340 3.518769 2.750764 0.000000 10 H 1.083093 2.868618 3.945186 3.054229 0.000000 11 H 1.084250 2.287390 3.518769 2.467726 1.744503 12 H 2.181164 1.744503 3.054229 3.945186 2.267072 13 H 4.407739 4.153126 2.413365 4.303349 4.909631 14 H 3.701016 3.616219 3.040278 4.458611 3.844774 15 H 2.753958 4.682019 4.458611 3.040278 2.452871 16 H 3.483062 5.272999 4.303349 2.413365 3.693532 11 12 13 14 15 11 H 0.000000 12 H 2.868618 0.000000 13 H 5.272999 3.693532 0.000000 14 H 4.682019 2.452871 1.824722 0.000000 15 H 3.616219 3.844774 4.601440 3.866533 0.000000 16 H 4.153126 4.909631 4.614894 4.601440 1.824722 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0517037 2.5987460 1.9593208 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 221.1283914904 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= 8.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= 0.000045 0.000155 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000122 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723047. 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) = -231.681649354 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=4699008. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-02 4.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-05 6.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.54D-10 5.01D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-12 3.19D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037664 -0.000331845 -0.000019398 2 6 -0.000135190 -0.000477702 0.000125408 3 6 0.000189706 0.000763202 0.001642172 4 6 0.000189706 0.000763202 -0.001642172 5 6 -0.000135190 -0.000477702 -0.000125408 6 6 -0.000037664 -0.000331844 0.000019398 7 1 -0.000000312 -0.000026634 -0.000002691 8 1 0.000091712 -0.000157624 -0.000089893 9 1 0.000091712 -0.000157624 0.000089893 10 1 -0.000008826 -0.000030350 -0.000002329 11 1 -0.000000312 -0.000026634 0.000002691 12 1 -0.000008826 -0.000030350 0.000002329 13 1 0.000006956 0.000057825 0.000155353 14 1 -0.000106382 0.000203127 0.000249842 15 1 -0.000106382 0.000203127 -0.000249842 16 1 0.000006956 0.000057825 -0.000155353 ------------------------------------------------------------------- Cartesian Forces: Max 0.001642172 RMS 0.000401813 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 = 0.000000199 at pt 41 Maximum DWI gradient std dev = 0.061378286 at pt 71 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 10.16719 # 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 0.705605 0.925212 0.790234 2 6 0 -0.432242 0.139011 1.396387 3 6 0 -0.306838 -1.056983 1.929515 4 6 0 -0.306838 -1.056983 -1.929515 5 6 0 -0.432242 0.139011 -1.396387 6 6 0 0.705605 0.925212 -0.790234 7 1 0 0.661617 1.949514 1.143359 8 1 0 -1.401930 0.604076 1.357919 9 1 0 -1.401930 0.604076 -1.357919 10 1 0 1.644173 0.508036 -1.133952 11 1 0 0.661617 1.949514 -1.143359 12 1 0 1.644173 0.508036 1.133952 13 1 0 -1.147321 -1.588297 2.333689 14 1 0 0.642047 -1.559545 1.977377 15 1 0 0.642047 -1.559545 -1.977377 16 1 0 -1.147321 -1.588297 -2.333689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510043 0.000000 3 C 2.500420 1.315429 0.000000 4 C 3.514423 3.536630 3.859030 0.000000 5 C 2.587299 2.792773 3.536630 1.315429 0.000000 6 C 1.580467 2.587299 3.514423 2.500420 1.510043 7 H 1.084355 2.130368 3.254991 4.406754 3.305262 8 H 2.206150 1.076132 2.070040 3.842599 2.956819 9 H 3.026449 2.956819 3.842599 2.070040 1.076132 10 H 2.181155 3.293978 3.954815 2.624624 2.125218 11 H 2.188586 3.305262 4.406754 3.254991 2.130368 12 H 1.083092 2.125218 2.624624 3.954815 3.293978 13 H 3.483291 2.091284 1.073342 4.377627 4.172337 14 H 2.754518 2.092066 1.074822 4.051760 3.927018 15 H 3.719910 3.927018 4.051760 1.074822 2.092066 16 H 4.417008 4.172337 4.377627 1.073342 2.091284 6 7 8 9 10 6 C 0.000000 7 H 2.188586 0.000000 8 H 3.026449 2.472744 0.000000 9 H 2.206150 3.510672 2.715837 0.000000 10 H 1.083092 2.868697 3.936673 3.055836 0.000000 11 H 1.084355 2.286718 3.510672 2.472744 1.744524 12 H 2.181155 1.744524 3.055836 3.936673 2.267904 13 H 4.417008 4.147921 2.413184 4.301081 4.920528 14 H 3.719910 3.606864 3.040202 4.470268 3.867754 15 H 2.754518 4.696049 4.470268 3.040202 2.447553 16 H 3.483291 5.279984 4.301081 2.413184 3.691399 11 12 13 14 15 11 H 0.000000 12 H 2.868697 0.000000 13 H 5.279984 3.691399 0.000000 14 H 4.696049 2.447553 1.824726 0.000000 15 H 3.606864 3.867754 4.667757 3.954754 0.000000 16 H 4.147921 4.920528 4.667379 4.667757 1.824726 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0948184 2.5627611 1.9447145 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 220.9094121799 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= 8.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= 0.000048 0.000174 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722983. 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) = -231.681902120 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=4698916. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-02 4.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-05 6.62D-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= 7.45D-10 5.05D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-12 3.24D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041300 -0.000305235 -0.000014982 2 6 -0.000108382 -0.000457773 0.000164169 3 6 0.000166401 0.000716434 0.001450955 4 6 0.000166401 0.000716434 -0.001450955 5 6 -0.000108382 -0.000457773 -0.000164169 6 6 -0.000041299 -0.000305234 0.000014982 7 1 -0.000001511 -0.000024313 -0.000002963 8 1 0.000086071 -0.000144466 -0.000067500 9 1 0.000086071 -0.000144466 0.000067500 10 1 -0.000007640 -0.000026378 -0.000001483 11 1 -0.000001511 -0.000024313 0.000002963 12 1 -0.000007640 -0.000026378 0.000001483 13 1 0.000006488 0.000055376 0.000140431 14 1 -0.000100127 0.000186355 0.000212081 15 1 -0.000100127 0.000186355 -0.000212081 16 1 0.000006488 0.000055376 -0.000140431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001450955 RMS 0.000361498 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 = 0.000000179 at pt 47 Maximum DWI gradient std dev = 0.063935122 at pt 71 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 10.45776 # 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 0.704807 0.920359 0.789957 2 6 0 -0.433498 0.135678 1.397240 3 6 0 -0.304890 -1.049201 1.954002 4 6 0 -0.304890 -1.049201 -1.954002 5 6 0 -0.433498 0.135678 -1.397240 6 6 0 0.704807 0.920359 -0.789957 7 1 0 0.661192 1.944841 1.142927 8 1 0 -1.405832 0.593378 1.341996 9 1 0 -1.405832 0.593378 -1.341996 10 1 0 1.643016 0.502880 -1.134293 11 1 0 0.661192 1.944841 -1.142927 12 1 0 1.643016 0.502880 1.134293 13 1 0 -1.145483 -1.578586 2.360480 14 1 0 0.646959 -1.543912 2.020515 15 1 0 0.646959 -1.543912 -2.020515 16 1 0 -1.145483 -1.578586 -2.360480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510052 0.000000 3 C 2.500731 1.315470 0.000000 4 C 3.525332 3.556867 3.908004 0.000000 5 C 2.587527 2.794480 3.556867 1.315470 0.000000 6 C 1.579914 2.587527 3.525332 2.500731 1.510052 7 H 1.084460 2.129811 3.248914 4.414586 3.305127 8 H 2.206006 1.076092 2.069949 3.843663 2.942506 9 H 3.017770 2.942506 3.843663 2.069949 1.076092 10 H 2.181115 3.294755 3.967475 2.622064 2.125063 11 H 2.188037 3.305127 4.414586 3.248914 2.129811 12 H 1.083094 2.125063 2.622064 3.967475 3.294755 13 H 3.483510 2.091280 1.073345 4.427369 4.191191 14 H 2.755041 2.092100 1.074793 4.116739 3.958466 15 H 3.738279 3.958466 4.116739 1.074793 2.092100 16 H 4.426461 4.191191 4.427369 1.073345 2.091280 6 7 8 9 10 6 C 0.000000 7 H 2.188037 0.000000 8 H 3.017770 2.477633 0.000000 9 H 2.206006 3.503410 2.683993 0.000000 10 H 1.083094 2.868616 3.928826 3.057255 0.000000 11 H 1.084460 2.285854 3.503410 2.477634 1.744507 12 H 2.181115 1.744507 3.057255 3.928826 2.268586 13 H 4.426461 4.142589 2.412990 4.300412 4.931700 14 H 3.738279 3.597466 3.040123 4.482013 3.890282 15 H 2.755041 4.709454 4.482013 3.040123 2.442719 16 H 3.483510 5.287010 4.300412 2.412990 3.689413 11 12 13 14 15 11 H 0.000000 12 H 2.868616 0.000000 13 H 5.287010 3.689413 0.000000 14 H 4.709454 2.442719 1.824727 0.000000 15 H 3.597466 3.890282 4.733621 4.041029 0.000000 16 H 4.142589 4.931700 4.720960 4.733621 1.824727 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.1401619 2.5268283 1.9298126 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 220.6853998197 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= 8.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= 0.000051 0.000192 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000126 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723039. 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) = -231.682126097 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=4698992. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-02 4.20D-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= 1.81D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 6.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.33D-10 5.10D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-12 3.28D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042626 -0.000278130 -0.000010992 2 6 -0.000086194 -0.000435640 0.000191835 3 6 0.000145028 0.000667829 0.001264699 4 6 0.000145028 0.000667829 -0.001264699 5 6 -0.000086194 -0.000435640 -0.000191835 6 6 -0.000042626 -0.000278129 0.000010992 7 1 -0.000002312 -0.000022023 -0.000003093 8 1 0.000080686 -0.000131983 -0.000048749 9 1 0.000080686 -0.000131983 0.000048749 10 1 -0.000006587 -0.000022804 -0.000000783 11 1 -0.000002312 -0.000022023 0.000003093 12 1 -0.000006587 -0.000022804 0.000000783 13 1 0.000006056 0.000052559 0.000124940 14 1 -0.000094051 0.000170192 0.000177584 15 1 -0.000094051 0.000170192 -0.000177584 16 1 0.000006056 0.000052559 -0.000124940 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264699 RMS 0.000322421 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 = 0.000000164 at pt 47 Maximum DWI gradient std dev = 0.067369000 at pt 71 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 = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 10.74834 # 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 0.703889 0.915369 0.789701 2 6 0 -0.434647 0.132233 1.398586 3 6 0 -0.302937 -1.041203 1.978487 4 6 0 -0.302937 -1.041203 -1.978487 5 6 0 -0.434647 0.132233 -1.398586 6 6 0 0.703889 0.915369 -0.789701 7 1 0 0.660622 1.940066 1.142407 8 1 0 -1.409401 0.582432 1.327458 9 1 0 -1.409401 0.582432 -1.327458 10 1 0 1.641849 0.497756 -1.134564 11 1 0 0.660622 1.940066 -1.142407 12 1 0 1.641849 0.497756 1.134564 13 1 0 -1.143482 -1.568544 2.387715 14 1 0 0.651610 -1.527896 2.062728 15 1 0 0.651610 -1.527896 -2.062728 16 1 0 -1.143482 -1.568544 -2.387715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510068 0.000000 3 C 2.501015 1.315516 0.000000 4 C 3.536203 3.577557 3.956973 0.000000 5 C 2.588081 2.797172 3.577557 1.315516 0.000000 6 C 1.579402 2.588081 3.536203 2.501015 1.510068 7 H 1.084563 2.129202 3.242751 4.422259 3.305226 8 H 2.205907 1.076051 2.069853 3.845741 2.929871 9 H 3.009851 2.929871 3.845741 2.069853 1.076051 10 H 2.181047 3.295799 3.980160 2.619693 2.124888 11 H 2.187445 3.305226 4.422259 3.242751 2.129202 12 H 1.083098 2.124888 2.619693 3.980160 3.295799 13 H 3.483712 2.091283 1.073347 4.477535 4.210839 14 H 2.755516 2.092143 1.074768 4.180843 3.989571 15 H 3.756145 3.989571 4.180843 1.074768 2.092143 16 H 4.436054 4.210839 4.477535 1.073347 2.091283 6 7 8 9 10 6 C 0.000000 7 H 2.187445 0.000000 8 H 3.009851 2.482420 0.000000 9 H 2.205907 3.496912 2.654916 0.000000 10 H 1.083098 2.868390 3.921588 3.058514 0.000000 11 H 1.084563 2.284814 3.496912 2.482420 1.744456 12 H 2.181047 1.744456 3.058514 3.921588 2.269129 13 H 4.436054 4.137140 2.412790 4.301154 4.943088 14 H 3.756145 3.588012 3.040045 4.493842 3.912354 15 H 2.755516 4.722259 4.493842 3.040045 2.438304 16 H 3.483712 5.294043 4.301154 2.412790 3.687554 11 12 13 14 15 11 H 0.000000 12 H 2.868390 0.000000 13 H 5.294043 3.687554 0.000000 14 H 4.722259 2.438304 1.824726 0.000000 15 H 3.588012 3.912354 4.799005 4.125457 0.000000 16 H 4.137140 4.943088 4.775429 4.799005 1.824726 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.1877282 2.4910755 1.9146909 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 220.4574910562 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= 8.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= 0.000054 0.000208 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000128 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722958. 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) = -231.682322463 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698896. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-02 4.22D-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= 1.77D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-05 6.56D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 5.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-10 5.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-12 3.32D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041802 -0.000250368 -0.000007480 2 6 -0.000068018 -0.000412390 0.000209144 3 6 0.000125375 0.000618171 0.001084039 4 6 0.000125375 0.000618171 -0.001084039 5 6 -0.000068018 -0.000412390 -0.000209144 6 6 -0.000041802 -0.000250367 0.000007480 7 1 -0.000002806 -0.000019742 -0.000003099 8 1 0.000076092 -0.000120538 -0.000033244 9 1 0.000076092 -0.000120538 0.000033244 10 1 -0.000005640 -0.000019532 -0.000000235 11 1 -0.000002806 -0.000019742 0.000003099 12 1 -0.000005640 -0.000019532 0.000000235 13 1 0.000005593 0.000049326 0.000109110 14 1 -0.000088795 0.000155073 0.000146156 15 1 -0.000088795 0.000155073 -0.000146156 16 1 0.000005593 0.000049326 -0.000109110 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084039 RMS 0.000284738 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 = 0.000000158 at pt 13 Maximum DWI gradient std dev = 0.072227230 at pt 71 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 = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 11.03892 # 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 0.702864 0.910242 0.789465 2 6 0 -0.435703 0.128677 1.400360 3 6 0 -0.300973 -1.032988 2.002937 4 6 0 -0.300973 -1.032988 -2.002937 5 6 0 -0.435703 0.128677 -1.400360 6 6 0 0.702864 0.910242 -0.789465 7 1 0 0.659923 1.935186 1.141808 8 1 0 -1.412693 0.571224 1.314122 9 1 0 -1.412693 0.571224 -1.314122 10 1 0 1.640671 0.492643 -1.134776 11 1 0 0.659923 1.935186 -1.141808 12 1 0 1.640671 0.492643 1.134776 13 1 0 -1.141339 -1.558187 2.415285 14 1 0 0.656046 -1.511486 2.104090 15 1 0 0.656046 -1.511486 -2.104090 16 1 0 -1.141339 -1.558187 -2.415285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510090 0.000000 3 C 2.501269 1.315567 0.000000 4 C 3.547019 3.598618 4.005874 0.000000 5 C 2.588921 2.800721 3.598618 1.315567 0.000000 6 C 1.578930 2.588921 3.547019 2.501269 1.510090 7 H 1.084666 2.128549 3.236499 4.429763 3.305525 8 H 2.205851 1.076008 2.069755 3.848675 2.918694 9 H 3.002598 2.918694 3.848675 2.069755 1.076008 10 H 2.180957 3.297077 3.992841 2.617487 2.124697 11 H 2.186817 3.305525 4.429763 3.236499 2.128549 12 H 1.083103 2.124697 2.617487 3.992841 3.297077 13 H 3.483894 2.091292 1.073349 4.527994 4.231144 14 H 2.755938 2.092197 1.074746 4.244115 4.020351 15 H 3.773542 4.020351 4.244115 1.074746 2.092197 16 H 4.445745 4.231144 4.527994 1.073349 2.091292 6 7 8 9 10 6 C 0.000000 7 H 2.186817 0.000000 8 H 3.002598 2.487132 0.000000 9 H 2.205851 3.491092 2.628244 0.000000 10 H 1.083103 2.868036 3.914883 3.059636 0.000000 11 H 1.084666 2.283617 3.491092 2.487132 1.744375 12 H 2.180957 1.744375 3.059636 3.914883 2.269552 13 H 4.445745 4.131579 2.412589 4.303081 4.954636 14 H 3.773542 3.578484 3.039969 4.505723 3.933989 15 H 2.755938 4.734492 4.505723 3.039969 2.434253 16 H 3.483894 5.301048 4.303081 2.412589 3.685809 11 12 13 14 15 11 H 0.000000 12 H 2.868036 0.000000 13 H 5.301048 3.685809 0.000000 14 H 4.734492 2.434253 1.824724 0.000000 15 H 3.578484 3.933989 4.863900 4.208180 0.000000 16 H 4.131579 4.954636 4.830570 4.863900 1.824724 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.2375170 2.4556290 1.8994232 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 220.2269854382 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= 8.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= 0.000057 0.000223 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000131 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722958. 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) = -231.682492375 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=4698896. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-02 4.24D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-05 6.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 5.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-10 5.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-12 3.36D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039145 -0.000221939 -0.000004444 2 6 -0.000053152 -0.000388684 0.000217723 3 6 0.000107229 0.000567971 0.000909514 4 6 0.000107229 0.000567971 -0.000909515 5 6 -0.000053152 -0.000388684 -0.000217723 6 6 -0.000039145 -0.000221939 0.000004444 7 1 -0.000003061 -0.000017458 -0.000003001 8 1 0.000072499 -0.000110202 -0.000020417 9 1 0.000072499 -0.000110202 0.000020417 10 1 -0.000004777 -0.000016486 0.000000180 11 1 -0.000003061 -0.000017458 0.000003001 12 1 -0.000004777 -0.000016486 -0.000000180 13 1 0.000005046 0.000045681 0.000093202 14 1 -0.000084640 0.000141117 0.000117444 15 1 -0.000084640 0.000141117 -0.000117444 16 1 0.000005046 0.000045681 -0.000093202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000909515 RMS 0.000248623 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 = 0.000000150 at pt 13 Maximum DWI gradient std dev = 0.079168372 at pt 95 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 = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 11.32950 # 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 0.701744 0.904984 0.789247 2 6 0 -0.436681 0.125009 1.402501 3 6 0 -0.299000 -1.024556 2.027326 4 6 0 -0.299000 -1.024556 -2.027326 5 6 0 -0.436681 0.125009 -1.402501 6 6 0 0.701744 0.904984 -0.789247 7 1 0 0.659109 1.930202 1.141141 8 1 0 -1.415752 0.559730 1.301811 9 1 0 -1.415752 0.559730 -1.301811 10 1 0 1.639484 0.487530 -1.134937 11 1 0 0.659109 1.930202 -1.141141 12 1 0 1.639484 0.487530 1.134937 13 1 0 -1.139073 -1.547528 2.443091 14 1 0 0.660306 -1.494663 2.144678 15 1 0 0.660306 -1.494663 -2.144678 16 1 0 -1.139073 -1.547528 -2.443091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510117 0.000000 3 C 2.501490 1.315623 0.000000 4 C 3.557765 3.619968 4.054651 0.000000 5 C 2.590006 2.805001 3.619968 1.315623 0.000000 6 C 1.578494 2.590006 3.557765 2.501490 1.510117 7 H 1.084767 2.127859 3.230153 4.437088 3.305992 8 H 2.205836 1.075966 2.069655 3.852305 2.908757 9 H 2.995917 2.908757 3.852305 2.069655 1.075966 10 H 2.180850 3.298556 4.005500 2.615432 2.124493 11 H 2.186158 3.305992 4.437088 3.230153 2.127859 12 H 1.083109 2.124493 2.615432 4.005500 3.298556 13 H 3.484052 2.091307 1.073351 4.578629 4.251977 14 H 2.756304 2.092258 1.074727 4.306609 4.050826 15 H 3.790506 4.050826 4.306609 1.074727 2.092258 16 H 4.455494 4.251977 4.578629 1.073351 2.091307 6 7 8 9 10 6 C 0.000000 7 H 2.186158 0.000000 8 H 2.995917 2.491797 0.000000 9 H 2.205836 3.485865 2.603622 0.000000 10 H 1.083109 2.867572 3.908635 3.060642 0.000000 11 H 1.084767 2.282282 3.485865 2.491797 1.744269 12 H 2.180850 1.744269 3.060642 3.908635 2.269875 13 H 4.455494 4.125910 2.412387 4.305971 4.966299 14 H 3.790506 3.568863 3.039897 4.517614 3.955219 15 H 2.756304 4.746188 4.517614 3.039897 2.430526 16 H 3.484052 5.307992 4.305971 2.412387 3.684170 11 12 13 14 15 11 H 0.000000 12 H 2.867572 0.000000 13 H 5.307992 3.684170 0.000000 14 H 4.746188 2.430526 1.824721 0.000000 15 H 3.568863 3.955219 4.928304 4.289357 0.000000 16 H 4.125910 4.966299 4.886182 4.928304 1.824721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.2895380 2.4205992 1.8840747 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 219.9951215332 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= 8.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= 0.000059 0.000236 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000134 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.682636941 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=4698832. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-02 4.26D-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= 1.70D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-07 5.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-10 5.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-12 3.40D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035021 -0.000192921 -0.000001846 2 6 -0.000040938 -0.000364816 0.000219448 3 6 0.000090386 0.000517472 0.000741469 4 6 0.000090386 0.000517472 -0.000741469 5 6 -0.000040938 -0.000364816 -0.000219448 6 6 -0.000035021 -0.000192921 0.000001846 7 1 -0.000003128 -0.000015165 -0.000002821 8 1 0.000069892 -0.000100856 -0.000009697 9 1 0.000069892 -0.000100856 0.000009697 10 1 -0.000003983 -0.000013611 0.000000486 11 1 -0.000003128 -0.000015165 0.000002821 12 1 -0.000003983 -0.000013611 -0.000000486 13 1 0.000004392 0.000041663 0.000077445 14 1 -0.000081600 0.000128234 0.000091056 15 1 -0.000081600 0.000128234 -0.000091056 16 1 0.000004392 0.000041663 -0.000077445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741469 RMS 0.000214266 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 = 0.000000147 at pt 9 Maximum DWI gradient std dev = 0.089104297 at pt 95 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 11.62009 # 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 0.700543 0.899596 0.789045 2 6 0 -0.437589 0.121225 1.404950 3 6 0 -0.297017 -1.015904 2.051631 4 6 0 -0.297017 -1.015904 -2.051631 5 6 0 -0.437589 0.121225 -1.404950 6 6 0 0.700543 0.899596 -0.789045 7 1 0 0.658186 1.925112 1.140413 8 1 0 -1.418613 0.547924 1.290369 9 1 0 -1.418613 0.547924 -1.290369 10 1 0 1.638290 0.482407 -1.135058 11 1 0 0.658186 1.925112 -1.140413 12 1 0 1.638290 0.482407 1.135058 13 1 0 -1.136702 -1.536581 2.471047 14 1 0 0.664415 -1.477405 2.184567 15 1 0 0.664415 -1.477405 -2.184567 16 1 0 -1.136702 -1.536581 -2.471047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510148 0.000000 3 C 2.501678 1.315682 0.000000 4 C 3.568432 3.641535 4.103262 0.000000 5 C 2.591298 2.809900 3.641535 1.315682 0.000000 6 C 1.578090 2.591298 3.568432 2.501678 1.510148 7 H 1.084867 2.127137 3.223710 4.444225 3.306600 8 H 2.205860 1.075922 2.069555 3.856488 2.899866 9 H 2.989725 2.899866 3.856488 2.069555 1.075922 10 H 2.180731 3.300207 4.018126 2.613514 2.124281 11 H 2.185471 3.306600 4.444225 3.223710 2.127137 12 H 1.083116 2.124281 2.613514 4.018126 3.300207 13 H 3.484187 2.091326 1.073353 4.629340 4.273223 14 H 2.756614 2.092327 1.074712 4.368376 4.081012 15 H 3.807074 4.081012 4.368376 1.074712 2.092327 16 H 4.465270 4.273223 4.629340 1.073353 2.091326 6 7 8 9 10 6 C 0.000000 7 H 2.185471 0.000000 8 H 2.989725 2.496442 0.000000 9 H 2.205860 3.481154 2.580738 0.000000 10 H 1.083116 2.867014 3.902774 3.061547 0.000000 11 H 1.084867 2.280825 3.481154 2.496442 1.744142 12 H 2.180731 1.744142 3.061547 3.902774 2.270116 13 H 4.465270 4.120137 2.412186 4.309627 4.978041 14 H 3.807074 3.559132 3.039828 4.529475 3.976079 15 H 2.756614 4.757379 4.529475 3.039828 2.427090 16 H 3.484187 5.314846 4.309627 2.412186 3.682630 11 12 13 14 15 11 H 0.000000 12 H 2.867014 0.000000 13 H 5.314846 3.682630 0.000000 14 H 4.757379 2.427090 1.824718 0.000000 15 H 3.559132 3.976079 4.992220 4.369134 0.000000 16 H 4.120137 4.978041 4.942094 4.992220 1.824718 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.3438126 2.3860746 1.8686991 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 219.7629586180 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= 8.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= 0.000061 0.000248 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000138 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.682757202 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=4698832. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-02 4.28D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-05 6.46D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-07 5.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.79D-10 5.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-12 3.44D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029768 -0.000163412 0.000000369 2 6 -0.000030827 -0.000340847 0.000216016 3 6 0.000074662 0.000466733 0.000580031 4 6 0.000074662 0.000466733 -0.000580031 5 6 -0.000030827 -0.000340847 -0.000216016 6 6 -0.000029768 -0.000163412 -0.000000369 7 1 -0.000003041 -0.000012861 -0.000002577 8 1 0.000068140 -0.000092299 -0.000000596 9 1 0.000068140 -0.000092299 0.000000596 10 1 -0.000003247 -0.000010874 0.000000712 11 1 -0.000003041 -0.000012861 0.000002577 12 1 -0.000003247 -0.000010874 -0.000000712 13 1 0.000003628 0.000037327 0.000062006 14 1 -0.000079547 0.000116231 0.000066633 15 1 -0.000079547 0.000116231 -0.000066633 16 1 0.000003628 0.000037327 -0.000062006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580031 RMS 0.000181915 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 = 0.000000133 at pt 17 Maximum DWI gradient std dev = 0.103474161 at pt 142 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 11.91068 # 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 0.699270 0.894084 0.788858 2 6 0 -0.438435 0.117319 1.407661 3 6 0 -0.295026 -1.007029 2.075835 4 6 0 -0.295026 -1.007029 -2.075835 5 6 0 -0.438435 0.117319 -1.407661 6 6 0 0.699270 0.894084 -0.788858 7 1 0 0.657159 1.919918 1.139630 8 1 0 -1.421299 0.535780 1.279665 9 1 0 -1.421299 0.535780 -1.279665 10 1 0 1.637092 0.477270 -1.135146 11 1 0 0.657159 1.919918 -1.139630 12 1 0 1.637092 0.477270 1.135146 13 1 0 -1.134242 -1.525357 2.499084 14 1 0 0.668393 -1.459692 2.223819 15 1 0 0.668393 -1.459692 -2.223819 16 1 0 -1.134242 -1.525357 -2.499084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510184 0.000000 3 C 2.501832 1.315743 0.000000 4 C 3.579011 3.663259 4.151670 0.000000 5 C 2.592766 2.815322 3.663259 1.315743 0.000000 6 C 1.577717 2.592766 3.579011 2.501832 1.510184 7 H 1.084965 2.126389 3.217165 4.451167 3.307323 8 H 2.205921 1.075878 2.069453 3.861105 2.891860 9 H 2.983955 2.891860 3.861105 2.069453 1.075878 10 H 2.180604 3.302006 4.030709 2.611727 2.124063 11 H 2.184760 3.307323 4.451167 3.217165 2.126389 12 H 1.083124 2.124063 2.611727 4.030709 3.302006 13 H 3.484298 2.091348 1.073354 4.680046 4.294786 14 H 2.756869 2.092402 1.074699 4.429458 4.110922 15 H 3.823276 4.110922 4.429458 1.074699 2.092402 16 H 4.475045 4.294786 4.680046 1.073354 2.091348 6 7 8 9 10 6 C 0.000000 7 H 2.184760 0.000000 8 H 2.983955 2.501087 0.000000 9 H 2.205921 3.476898 2.559330 0.000000 10 H 1.083124 2.866375 3.897241 3.062363 0.000000 11 H 1.084965 2.279261 3.476898 2.501087 1.743996 12 H 2.180604 1.743996 3.062363 3.897241 2.270291 13 H 4.475045 4.114262 2.411985 4.313888 4.989833 14 H 3.823276 3.549275 3.039761 4.541268 3.996603 15 H 2.756869 4.768089 4.541268 3.039761 2.423924 16 H 3.484298 5.321586 4.313888 2.411985 3.681187 11 12 13 14 15 11 H 0.000000 12 H 2.866375 0.000000 13 H 5.321586 3.681187 0.000000 14 H 4.768089 2.423924 1.824713 0.000000 15 H 3.549275 3.996603 5.055652 4.447637 0.000000 16 H 4.114262 4.989833 4.998168 5.055652 1.824713 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.4003726 2.3521231 1.8533392 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 219.5313476658 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= 8.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= 0.000062 0.000259 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000143 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.682854127 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=4698832. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-02 4.29D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-05 6.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.96D-08 4.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-10 5.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-12 3.47D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023659 -0.000133497 0.000002255 2 6 -0.000022396 -0.000316719 0.000208782 3 6 0.000059900 0.000415707 0.000425144 4 6 0.000059900 0.000415707 -0.000425144 5 6 -0.000022396 -0.000316719 -0.000208782 6 6 -0.000023659 -0.000133497 -0.000002255 7 1 -0.000002825 -0.000010544 -0.000002282 8 1 0.000067084 -0.000084327 0.000007264 9 1 0.000067084 -0.000084327 -0.000007264 10 1 -0.000002562 -0.000008249 0.000000880 11 1 -0.000002825 -0.000010544 0.000002282 12 1 -0.000002562 -0.000008249 -0.000000880 13 1 0.000002767 0.000032726 0.000046990 14 1 -0.000078310 0.000104902 0.000043871 15 1 -0.000078310 0.000104902 -0.000043871 16 1 0.000002767 0.000032726 -0.000046990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425144 RMS 0.000151952 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 = 0.000000130 at pt 15 Maximum DWI gradient std dev = 0.124860423 at pt 189 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 12.20127 # 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 0.697934 0.888450 0.788685 2 6 0 -0.439225 0.113288 1.410595 3 6 0 -0.293029 -0.997929 2.099922 4 6 0 -0.293029 -0.997929 -2.099922 5 6 0 -0.439225 0.113288 -1.410595 6 6 0 0.697934 0.888450 -0.788685 7 1 0 0.656034 1.914619 1.138800 8 1 0 -1.423831 0.523273 1.269593 9 1 0 -1.423831 0.523273 -1.269593 10 1 0 1.635892 0.472114 -1.135206 11 1 0 0.656034 1.914619 -1.138800 12 1 0 1.635892 0.472114 1.135206 13 1 0 -1.131707 -1.513865 2.527144 14 1 0 0.672254 -1.441503 2.262486 15 1 0 0.672254 -1.441503 -2.262486 16 1 0 -1.131707 -1.513865 -2.527144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510225 0.000000 3 C 2.501954 1.315807 0.000000 4 C 3.589496 3.685093 4.199844 0.000000 5 C 2.594386 2.821190 3.685093 1.315807 0.000000 6 C 1.577370 2.594386 3.589496 2.501954 1.510225 7 H 1.085062 2.125619 3.210515 4.457911 3.308141 8 H 2.206017 1.075833 2.069351 3.866058 2.884605 9 H 2.978548 2.884605 3.866058 2.069351 1.075833 10 H 2.180472 3.303933 4.043243 2.610065 2.123843 11 H 2.184027 3.308141 4.457911 3.210515 2.125619 12 H 1.083133 2.123843 2.610065 4.043243 3.303933 13 H 3.484386 2.091373 1.073355 4.730678 4.316590 14 H 2.757069 2.092482 1.074689 4.489892 4.140566 15 H 3.839138 4.140566 4.489892 1.074689 2.092482 16 H 4.484799 4.316590 4.730678 1.073355 2.091373 6 7 8 9 10 6 C 0.000000 7 H 2.184027 0.000000 8 H 2.978548 2.505751 0.000000 9 H 2.206017 3.473044 2.539187 0.000000 10 H 1.083133 2.865667 3.891990 3.063100 0.000000 11 H 1.085062 2.277600 3.473044 2.505751 1.743834 12 H 2.180472 1.743834 3.063100 3.891990 2.270412 13 H 4.484799 4.108286 2.411784 4.318621 5.001653 14 H 3.839138 3.539278 3.039696 4.552966 4.016820 15 H 2.757069 4.778343 4.552966 3.039696 2.421010 16 H 3.484386 5.328195 4.318621 2.411784 3.679838 11 12 13 14 15 11 H 0.000000 12 H 2.865667 0.000000 13 H 5.328195 3.679838 0.000000 14 H 4.778343 2.421010 1.824707 0.000000 15 H 3.539278 4.016820 5.118600 4.524972 0.000000 16 H 4.108286 5.001653 5.054289 5.118600 1.824707 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.4592584 2.3187949 1.8380286 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 219.3009543999 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= 8.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= 0.000062 0.000269 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000148 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.682928608 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=4698832. 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 4.30D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-05 6.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.77D-08 4.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-10 5.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-12 3.51D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016903 -0.000103233 0.000003859 2 6 -0.000015327 -0.000292341 0.000198762 3 6 0.000045974 0.000364306 0.000276619 4 6 0.000045974 0.000364306 -0.000276619 5 6 -0.000015327 -0.000292341 -0.000198762 6 6 -0.000016903 -0.000103233 -0.000003859 7 1 -0.000002497 -0.000008215 -0.000001948 8 1 0.000066585 -0.000076765 0.000014167 9 1 0.000066585 -0.000076765 -0.000014167 10 1 -0.000001921 -0.000005718 0.000001007 11 1 -0.000002497 -0.000008215 0.000001948 12 1 -0.000001921 -0.000005718 -0.000001007 13 1 0.000001823 0.000027902 0.000032454 14 1 -0.000077734 0.000094064 0.000022527 15 1 -0.000077734 0.000094064 -0.000022527 16 1 0.000001823 0.000027902 -0.000032454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364306 RMS 0.000125065 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 = 0.000000123 at pt 23 Maximum DWI gradient std dev = 0.158490971 at pt 188 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 12.49187 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696541 0.882697 0.788524 2 6 0 -0.439963 0.109128 1.413719 3 6 0 -0.291028 -0.988600 2.123881 4 6 0 -0.291028 -0.988600 -2.123881 5 6 0 -0.439963 0.109128 -1.413719 6 6 0 0.696541 0.882697 -0.788524 7 1 0 0.654811 1.909216 1.137926 8 1 0 -1.426221 0.510382 1.260067 9 1 0 -1.426221 0.510382 -1.260067 10 1 0 1.634693 0.466938 -1.135245 11 1 0 0.654811 1.909216 -1.137926 12 1 0 1.634693 0.466938 1.135245 13 1 0 -1.129107 -1.502113 2.555182 14 1 0 0.676008 -1.422820 2.300612 15 1 0 0.676008 -1.422820 -2.300612 16 1 0 -1.129107 -1.502113 -2.555182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510271 0.000000 3 C 2.502044 1.315872 0.000000 4 C 3.599881 3.706994 4.247761 0.000000 5 C 2.596137 2.827439 3.706994 1.315872 0.000000 6 C 1.577048 2.596137 3.599881 2.502044 1.510271 7 H 1.085156 2.124831 3.203757 4.464452 3.309039 8 H 2.206148 1.075787 2.069247 3.871268 2.877993 9 H 2.973460 2.877993 3.871268 2.069247 1.075787 10 H 2.180337 3.305970 4.055723 2.608523 2.123622 11 H 2.183275 3.309039 4.464452 3.203757 2.124831 12 H 1.083143 2.123622 2.608523 4.055723 3.305970 13 H 3.484450 2.091400 1.073355 4.781181 4.338571 14 H 2.757216 2.092566 1.074681 4.549708 4.169954 15 H 3.854684 4.169954 4.549708 1.074681 2.092566 16 H 4.494516 4.338570 4.781181 1.073355 2.091400 6 7 8 9 10 6 C 0.000000 7 H 2.183275 0.000000 8 H 2.973460 2.510448 0.000000 9 H 2.206148 3.469553 2.520135 0.000000 10 H 1.083143 2.864897 3.886978 3.063765 0.000000 11 H 1.085156 2.275851 3.469553 2.510448 1.743657 12 H 2.180337 1.743657 3.063765 3.886978 2.270489 13 H 4.494516 4.102212 2.411583 4.323718 5.013481 14 H 3.854684 3.529129 3.039633 4.564545 4.036753 15 H 2.757216 4.788158 4.564545 3.039633 2.418335 16 H 3.484450 5.334657 4.323718 2.411583 3.678583 11 12 13 14 15 11 H 0.000000 12 H 2.864897 0.000000 13 H 5.334657 3.678583 0.000000 14 H 4.788158 2.418335 1.824701 0.000000 15 H 3.529129 4.036753 5.181067 4.601224 0.000000 16 H 4.102212 5.013481 5.110363 5.181067 1.824701 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): 5.5205178 2.2861268 1.8227941 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 219.0722992449 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= 8.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_IRC.chk" B after Tr= 0.000062 0.000279 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000154 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.682981462 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=4698832. 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 4.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-05 6.33D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-08 5.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-10 5.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-12 3.54D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009658 -0.000072654 0.000005224 2 6 -0.000009389 -0.000267620 0.000186716 3 6 0.000032788 0.000312433 0.000134188 4 6 0.000032788 0.000312433 -0.000134188 5 6 -0.000009389 -0.000267620 -0.000186716 6 6 -0.000009657 -0.000072655 -0.000005224 7 1 -0.000002071 -0.000005871 -0.000001581 8 1 0.000066540 -0.000069477 0.000020328 9 1 0.000066540 -0.000069477 -0.000020328 10 1 -0.000001321 -0.000003267 0.000001105 11 1 -0.000002071 -0.000005872 0.000001581 12 1 -0.000001321 -0.000003267 -0.000001105 13 1 0.000000811 0.000022888 0.000018429 14 1 -0.000077701 0.000083569 0.000002399 15 1 -0.000077701 0.000083569 -0.000002399 16 1 0.000000811 0.000022888 -0.000018429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312433 RMS 0.000102526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000099 at pt 249 Maximum DWI gradient std dev = 0.216515563 at pt 371 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 12.78247 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001455 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.602802 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00111 0.29059 3 -0.00423 0.58109 4 -0.00885 0.87159 5 -0.01441 1.16207 6 -0.02043 1.45256 7 -0.02657 1.74304 8 -0.03256 2.03353 9 -0.03819 2.32401 10 -0.04333 2.61445 11 -0.04788 2.90480 12 -0.05181 3.19503 13 -0.05518 3.48518 14 -0.05807 3.77539 15 -0.06059 4.06574 16 -0.06279 4.35620 17 -0.06472 4.64672 18 -0.06642 4.93727 19 -0.06791 5.22783 20 -0.06923 5.51839 21 -0.07038 5.80894 22 -0.07140 6.09948 23 -0.07230 6.39000 24 -0.07311 6.68051 25 -0.07384 6.97102 26 -0.07450 7.26153 27 -0.07511 7.55207 28 -0.07567 7.84262 29 -0.07619 8.13318 30 -0.07667 8.42375 31 -0.07711 8.71433 32 -0.07753 9.00491 33 -0.07791 9.29548 34 -0.07825 9.58605 35 -0.07856 9.87662 36 -0.07885 10.16719 37 -0.07910 10.45776 38 -0.07932 10.74834 39 -0.07952 11.03892 40 -0.07969 11.32950 41 -0.07983 11.62009 42 -0.07996 11.91068 43 -0.08005 12.20127 44 -0.08013 12.49187 45 -0.08018 12.78247 -------------------------------------------------------------------------- Total number of points: 44 Total number of gradient calculations: 45 Total number of Hessian calculations: 45 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 0.696541 0.882697 0.788524 2 6 0 -0.439963 0.109128 1.413719 3 6 0 -0.291028 -0.988600 2.123881 4 6 0 -0.291028 -0.988600 -2.123881 5 6 0 -0.439963 0.109128 -1.413719 6 6 0 0.696541 0.882697 -0.788524 7 1 0 0.654811 1.909216 1.137926 8 1 0 -1.426221 0.510382 1.260067 9 1 0 -1.426221 0.510382 -1.260067 10 1 0 1.634693 0.466938 -1.135245 11 1 0 0.654811 1.909216 -1.137926 12 1 0 1.634693 0.466938 1.135245 13 1 0 -1.129107 -1.502113 2.555182 14 1 0 0.676008 -1.422820 2.300612 15 1 0 0.676008 -1.422820 -2.300612 16 1 0 -1.129107 -1.502113 -2.555182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510271 0.000000 3 C 2.502044 1.315872 0.000000 4 C 3.599881 3.706994 4.247761 0.000000 5 C 2.596137 2.827439 3.706994 1.315872 0.000000 6 C 1.577048 2.596137 3.599881 2.502044 1.510271 7 H 1.085156 2.124831 3.203757 4.464452 3.309039 8 H 2.206148 1.075787 2.069247 3.871268 2.877993 9 H 2.973460 2.877993 3.871268 2.069247 1.075787 10 H 2.180337 3.305970 4.055723 2.608523 2.123622 11 H 2.183275 3.309039 4.464452 3.203757 2.124831 12 H 1.083143 2.123622 2.608523 4.055723 3.305970 13 H 3.484450 2.091400 1.073355 4.781181 4.338571 14 H 2.757216 2.092566 1.074681 4.549708 4.169954 15 H 3.854684 4.169954 4.549708 1.074681 2.092566 16 H 4.494516 4.338570 4.781181 1.073355 2.091400 6 7 8 9 10 6 C 0.000000 7 H 2.183275 0.000000 8 H 2.973460 2.510448 0.000000 9 H 2.206148 3.469553 2.520135 0.000000 10 H 1.083143 2.864897 3.886978 3.063765 0.000000 11 H 1.085156 2.275851 3.469553 2.510448 1.743657 12 H 2.180337 1.743657 3.063765 3.886978 2.270489 13 H 4.494516 4.102212 2.411583 4.323718 5.013481 14 H 3.854684 3.529129 3.039633 4.564545 4.036753 15 H 2.757216 4.788158 4.564545 3.039633 2.418335 16 H 3.484450 5.334657 4.323718 2.411583 3.678583 11 12 13 14 15 11 H 0.000000 12 H 2.864897 0.000000 13 H 5.334657 3.678583 0.000000 14 H 4.788158 2.418335 1.824701 0.000000 15 H 3.529129 4.036753 5.181067 4.601224 0.000000 16 H 4.102212 5.013481 5.110363 5.181067 1.824701 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): 5.5205178 2.2861268 1.8227941 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17027 -11.16965 -11.16877 -11.16839 -11.15401 Alpha occ. eigenvalues -- -11.15399 -1.09488 -1.04763 -0.97345 -0.86745 Alpha occ. eigenvalues -- -0.77395 -0.73352 -0.65980 -0.62247 -0.60842 Alpha occ. eigenvalues -- -0.58393 -0.56072 -0.52347 -0.49381 -0.48185 Alpha occ. eigenvalues -- -0.45670 -0.35953 -0.35630 Alpha virt. eigenvalues -- 0.18092 0.20792 0.27373 0.27744 0.31034 Alpha virt. eigenvalues -- 0.31442 0.33319 0.33539 0.35636 0.37998 Alpha virt. eigenvalues -- 0.41160 0.43270 0.45872 0.46654 0.58321 Alpha virt. eigenvalues -- 0.58891 0.63411 0.84212 0.92865 0.94561 Alpha virt. eigenvalues -- 0.95152 0.97933 1.01068 1.02260 1.08170 Alpha virt. eigenvalues -- 1.08319 1.09250 1.10226 1.12332 1.13235 Alpha virt. eigenvalues -- 1.17162 1.20484 1.26890 1.30973 1.32942 Alpha virt. eigenvalues -- 1.34800 1.35832 1.37640 1.40092 1.41732 Alpha virt. eigenvalues -- 1.42640 1.46247 1.59530 1.69065 1.69494 Alpha virt. eigenvalues -- 1.76721 1.92581 1.95782 2.14928 2.25500 Alpha virt. eigenvalues -- 2.65435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449933 0.273401 -0.080677 0.001234 -0.066236 0.219590 2 C 0.273401 5.266309 0.548940 0.000078 -0.016520 -0.066236 3 C -0.080677 0.548940 5.187929 -0.000279 0.000078 0.001234 4 C 0.001234 0.000078 -0.000279 5.187929 0.548940 -0.080677 5 C -0.066236 -0.016520 0.000078 0.548940 5.266309 0.273401 6 C 0.219590 -0.066236 0.001234 -0.080677 0.273401 5.449933 7 H 0.387063 -0.049892 0.001227 -0.000032 0.002763 -0.044977 8 H -0.040297 0.399457 -0.040924 -0.000010 0.000221 0.000131 9 H 0.000131 0.000221 -0.000010 -0.040924 0.399457 -0.040297 10 H -0.038855 0.002677 0.000000 0.001106 -0.051180 0.394154 11 H -0.044977 0.002763 -0.000032 0.001227 -0.049892 0.387063 12 H 0.394154 -0.051180 0.001106 0.000000 0.002677 -0.038855 13 H 0.002687 -0.051075 0.395933 0.000007 0.000017 -0.000069 14 H -0.001809 -0.055099 0.400191 -0.000009 0.000029 0.000013 15 H 0.000013 0.000029 -0.000009 0.400191 -0.055099 -0.001809 16 H -0.000069 0.000017 0.000007 0.395933 -0.051075 0.002687 7 8 9 10 11 12 1 C 0.387063 -0.040297 0.000131 -0.038855 -0.044977 0.394154 2 C -0.049892 0.399457 0.000221 0.002677 0.002763 -0.051180 3 C 0.001227 -0.040924 -0.000010 0.000000 -0.000032 0.001106 4 C -0.000032 -0.000010 -0.040924 0.001106 0.001227 0.000000 5 C 0.002763 0.000221 0.399457 -0.051180 -0.049892 0.002677 6 C -0.044977 0.000131 -0.040297 0.394154 0.387063 -0.038855 7 H 0.508363 -0.000748 0.000056 0.001904 -0.003544 -0.024084 8 H -0.000748 0.460227 0.000980 -0.000009 0.000056 0.002234 9 H 0.000056 0.000980 0.460227 0.002234 -0.000748 -0.000009 10 H 0.001904 -0.000009 0.002234 0.491358 -0.024084 -0.004466 11 H -0.003544 0.000056 -0.000748 -0.024084 0.508363 0.001904 12 H -0.024084 0.002234 -0.000009 -0.004466 0.001904 0.491358 13 H -0.000067 -0.002069 -0.000002 0.000001 0.000001 0.000066 14 H 0.000063 0.002321 0.000001 -0.000005 -0.000001 0.002441 15 H -0.000001 0.000001 0.002321 0.002441 0.000063 -0.000005 16 H 0.000001 -0.000002 -0.002069 0.000066 -0.000067 0.000001 13 14 15 16 1 C 0.002687 -0.001809 0.000013 -0.000069 2 C -0.051075 -0.055099 0.000029 0.000017 3 C 0.395933 0.400191 -0.000009 0.000007 4 C 0.000007 -0.000009 0.400191 0.395933 5 C 0.000017 0.000029 -0.055099 -0.051075 6 C -0.000069 0.000013 -0.001809 0.002687 7 H -0.000067 0.000063 -0.000001 0.000001 8 H -0.002069 0.002321 0.000001 -0.000002 9 H -0.000002 0.000001 0.002321 -0.002069 10 H 0.000001 -0.000005 0.002441 0.000066 11 H 0.000001 -0.000001 0.000063 -0.000067 12 H 0.000066 0.002441 -0.000005 0.000001 13 H 0.468128 -0.021811 0.000000 0.000000 14 H -0.021811 0.471030 0.000000 0.000000 15 H 0.000000 0.000000 0.471030 -0.021811 16 H 0.000000 0.000000 -0.021811 0.468128 Mulliken charges: 1 1 C -0.455287 2 C -0.203892 3 C -0.414715 4 C -0.414715 5 C -0.203892 6 C -0.455287 7 H 0.221907 8 H 0.218431 9 H 0.218431 10 H 0.222658 11 H 0.221907 12 H 0.222658 13 H 0.208255 14 H 0.202644 15 H 0.202644 16 H 0.208255 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010722 2 C 0.014538 3 C -0.003817 4 C -0.003817 5 C 0.014538 6 C -0.010722 APT charges: 1 1 C -0.964572 2 C -0.451242 3 C -0.904009 4 C -0.904009 5 C -0.451242 6 C -0.964572 7 H 0.487199 8 H 0.400960 9 H 0.400960 10 H 0.427472 11 H 0.487199 12 H 0.427472 13 H 0.582252 14 H 0.421938 15 H 0.421938 16 H 0.582252 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.049900 2 C -0.050282 3 C 0.100182 4 C 0.100182 5 C -0.050282 6 C -0.049900 Electronic spatial extent (au): = 723.8817 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1071 Y= 0.3396 Z= 0.0000 Tot= 0.3561 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4775 YY= -38.0840 ZZ= -41.7797 XY= -0.5824 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3029 YY= 0.6964 ZZ= -2.9993 XY= -0.5824 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2766 YYY= 1.9508 ZZZ= 0.0000 XYY= -0.2609 XXY= -1.3568 XXZ= 0.0000 XZZ= -0.6510 YZZ= -8.2677 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -136.8904 YYYY= -219.7855 ZZZZ= -685.2400 XXXY= -38.1673 XXXZ= 0.0000 YYYX= -35.5907 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.2243 XXZZ= -120.6374 YYZZ= -130.1620 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.3416 N-N= 2.190722992449D+02 E-N=-9.764104374558D+02 KE= 2.312658041465D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 44.637 -2.720 56.061 0.000 0.000 39.905 This type of calculation cannot be archived. SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 3 minutes 34.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 20 17:07:44 2015.