Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1028. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisat ionchairboat\IRC\qloircBOAT180.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # irc=(forward,maxpoints=180,calcall) rhf/3-21g geom=connectivity ----------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=180,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=180,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=180,44=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; ------------- qloircBOAT180 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.06876 1.207 0.17896 C -1.3896 0.00115 -0.41408 C -1.07112 -1.20576 0.17769 C 1.06908 -1.2069 0.17905 C 1.38981 -0.00125 -0.41407 C 1.07059 1.20566 0.17776 H -1.27518 2.125 -0.33877 H -1.56763 0.00189 -1.47562 H 1.56838 -0.00187 -1.4755 H 1.09768 1.28075 1.24904 H 1.2776 2.12282 -0.34122 H -1.09484 1.28069 1.25038 H -1.27806 -2.12278 -0.34153 H -1.09739 -1.28087 1.24897 H 1.09375 -1.27991 1.25052 H 1.27562 -2.12519 -0.33806 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 = 180 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068756 1.207004 0.178959 2 6 0 -1.389604 0.001152 -0.414081 3 6 0 -1.071118 -1.205757 0.177689 4 6 0 1.069085 -1.206897 0.179047 5 6 0 1.389810 -0.001252 -0.414072 6 6 0 1.070594 1.205661 0.177755 7 1 0 -1.275180 2.124998 -0.338775 8 1 0 -1.567633 0.001891 -1.475620 9 1 0 1.568381 -0.001866 -1.475503 10 1 0 1.097684 1.280752 1.249044 11 1 0 1.277596 2.122823 -0.341219 12 1 0 -1.094842 1.280695 1.250385 13 1 0 -1.278057 -2.122780 -0.341532 14 1 0 -1.097387 -1.280874 1.248966 15 1 0 1.093754 -1.279912 1.250524 16 1 0 1.275624 -2.125192 -0.338058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381564 0.000000 3 C 2.412762 1.381396 0.000000 4 C 3.224482 2.802916 2.140204 0.000000 5 C 2.802876 2.779415 2.803066 1.381389 0.000000 6 C 2.139351 2.802443 3.225193 2.412559 1.381592 7 H 1.073952 2.128259 3.376730 4.106732 3.410100 8 H 2.106848 1.076364 2.106744 3.339367 3.142191 9 H 3.339626 3.142659 3.339065 2.106878 1.076348 10 H 2.417434 3.254223 3.469040 2.708157 2.120101 11 H 2.571902 3.408923 4.106723 3.376565 2.128284 12 H 1.074274 2.120037 2.708077 3.466764 3.253813 13 H 3.376711 2.128096 1.073939 2.572725 3.409348 14 H 2.708370 2.120072 1.074228 2.417395 3.254117 15 H 3.465466 3.252553 2.417260 1.074244 2.119787 16 H 4.106940 3.410361 2.572655 1.073928 2.128365 6 7 8 9 10 6 C 0.000000 7 H 2.571895 0.000000 8 H 3.338107 2.426011 0.000000 9 H 2.106935 3.728477 3.136016 0.000000 10 H 1.074259 2.977316 4.020348 3.047921 0.000000 11 H 1.073951 2.552779 3.725661 2.425996 1.808422 12 H 2.417701 1.808535 3.047946 4.020968 2.192527 13 H 4.106622 4.247780 2.425745 3.726443 4.445010 14 H 3.468500 3.761980 3.047948 4.020562 3.373465 15 H 2.707295 4.441974 4.019684 3.047933 2.560668 16 H 3.376786 4.956886 3.728624 2.426521 3.761784 11 12 13 14 15 11 H 0.000000 12 H 2.978397 0.000000 13 H 4.955452 3.761835 0.000000 14 H 4.444591 2.561570 1.808627 0.000000 15 H 3.761124 3.368481 2.978347 2.191143 0.000000 16 H 4.248017 4.443233 2.553684 2.977029 1.808637 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5352069 3.7588870 2.3803847 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 228.8347835298 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 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.602802261 A.U. after 12 cycles NFock= 12 Conv=0.86D-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= 4.61D-02 9.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.62D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16952 -11.16896 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09238 -1.03907 -0.94466 -0.87850 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66472 -0.62739 -0.61201 Alpha occ. eigenvalues -- -0.56343 -0.54061 -0.52295 -0.50441 -0.48519 Alpha occ. eigenvalues -- -0.47665 -0.31353 -0.29207 Alpha virt. eigenvalues -- 0.14559 0.17074 0.26443 0.28739 0.30580 Alpha virt. eigenvalues -- 0.31834 0.34069 0.35703 0.37641 0.38693 Alpha virt. eigenvalues -- 0.38924 0.42539 0.43021 0.48107 0.53549 Alpha virt. eigenvalues -- 0.59318 0.63301 0.84106 0.87177 0.96819 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00501 1.01017 1.07034 Alpha virt. eigenvalues -- 1.08306 1.09477 1.12990 1.16172 1.18660 Alpha virt. eigenvalues -- 1.25683 1.25784 1.31739 1.32589 1.32651 Alpha virt. eigenvalues -- 1.36830 1.37300 1.37361 1.40835 1.41345 Alpha virt. eigenvalues -- 1.43857 1.46678 1.47394 1.61235 1.78615 Alpha virt. eigenvalues -- 1.84859 1.86671 1.97392 2.11077 2.63437 Alpha virt. eigenvalues -- 2.69600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342191 0.438946 -0.105814 -0.019998 -0.033040 0.081488 2 C 0.438946 5.282078 0.439476 -0.032983 -0.086066 -0.033057 3 C -0.105814 0.439476 5.342221 0.080770 -0.032971 -0.019997 4 C -0.019998 -0.032983 0.080770 5.342107 0.439486 -0.105884 5 C -0.033040 -0.086066 -0.032971 0.439486 5.282146 0.438973 6 C 0.081488 -0.033057 -0.019997 -0.105884 0.438973 5.342206 7 H 0.392448 -0.044214 0.003247 0.000120 0.000417 -0.009509 8 H -0.043436 0.407751 -0.043431 0.000473 -0.000294 0.000473 9 H 0.000478 -0.000297 0.000466 -0.043407 0.407742 -0.043413 10 H -0.016311 -0.000076 0.000330 0.000905 -0.054301 0.395192 11 H -0.009500 0.000419 0.000120 0.003249 -0.044215 0.392446 12 H 0.395194 -0.054322 0.000912 0.000333 -0.000073 -0.016312 13 H 0.003246 -0.044237 0.392470 -0.009448 0.000416 0.000120 14 H 0.000909 -0.054310 0.395226 -0.016294 -0.000075 0.000331 15 H 0.000335 -0.000079 -0.016317 0.395239 -0.054372 0.000915 16 H 0.000120 0.000415 -0.009463 0.392462 -0.044186 0.003244 7 8 9 10 11 12 1 C 0.392448 -0.043436 0.000478 -0.016311 -0.009500 0.395194 2 C -0.044214 0.407751 -0.000297 -0.000076 0.000419 -0.054322 3 C 0.003247 -0.043431 0.000466 0.000330 0.000120 0.000912 4 C 0.000120 0.000473 -0.043407 0.000905 0.003249 0.000333 5 C 0.000417 -0.000294 0.407742 -0.054301 -0.044215 -0.000073 6 C -0.009509 0.000473 -0.043413 0.395192 0.392446 -0.016312 7 H 0.468356 -0.002367 -0.000007 0.000226 -0.000082 -0.023487 8 H -0.002367 0.469643 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469603 0.002371 -0.002369 -0.000006 10 H 0.000226 -0.000006 0.002371 0.477445 -0.023502 -0.001579 11 H -0.000082 -0.000007 -0.002369 -0.023502 0.468393 0.000228 12 H -0.023487 0.002373 -0.000006 -0.001579 0.000228 0.477482 13 H -0.000059 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002371 -0.000006 -0.000070 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001746 -0.000029 -0.000070 16 H -0.000001 -0.000007 -0.002361 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000909 0.000335 0.000120 2 C -0.044237 -0.054310 -0.000079 0.000415 3 C 0.392470 0.395226 -0.016317 -0.009463 4 C -0.009448 -0.016294 0.395239 0.392462 5 C 0.000416 -0.000075 -0.054372 -0.044186 6 C 0.000120 0.000331 0.000915 0.003244 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002371 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002361 10 H -0.000004 -0.000070 0.001746 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000070 -0.000004 13 H 0.468318 -0.023484 0.000228 -0.000081 14 H -0.023484 0.477389 -0.001582 0.000225 15 H 0.000228 -0.001582 0.477484 -0.023478 16 H -0.000081 0.000225 -0.023478 0.468255 Mulliken charges: 1 1 C -0.427255 2 C -0.219445 3 C -0.427245 4 C -0.427131 5 C -0.219587 6 C -0.427215 7 H 0.214945 8 H 0.208797 9 H 0.208800 10 H 0.217663 11 H 0.214912 12 H 0.217617 13 H 0.214920 14 H 0.217659 15 H 0.217618 16 H 0.214949 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005306 2 C -0.010647 3 C 0.005333 4 C 0.005435 5 C -0.010787 6 C 0.005359 APT charges: 1 1 C -0.986235 2 C -0.350439 3 C -0.986095 4 C -0.985838 5 C -0.350727 6 C -0.986384 7 H 0.529062 8 H 0.443860 9 H 0.444006 10 H 0.410737 11 H 0.528866 12 H 0.410402 13 H 0.528917 14 H 0.410562 15 H 0.410054 16 H 0.529252 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046771 2 C 0.093421 3 C -0.046616 4 C -0.046532 5 C 0.093279 6 C -0.046781 Electronic spatial extent (au): = 587.7750 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0001 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8160 YY= -35.7169 ZZ= -36.1438 XY= 0.0049 XZ= -0.0011 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9238 YY= 3.1753 ZZ= 2.7484 XY= 0.0049 XZ= -0.0011 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= -0.0078 ZZZ= 1.4131 XYY= 0.0003 XXY= 0.0042 XXZ= -2.2599 XZZ= -0.0007 YZZ= 0.0005 YYZ= -1.4187 XYZ= 0.0039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1249 YYYY= -307.7425 ZZZZ= -89.1451 XXXY= 0.0339 XXXZ= -0.0091 YYYX= -0.0061 YYYZ= 0.0011 ZZZX= -0.0034 ZZZY= -0.0010 XXYY= -116.4484 XXZZ= -75.9841 YYZZ= -68.2375 XXYZ= 0.0062 YYXZ= -0.0005 ZZXY= 0.0133 N-N= 2.288347835298D+02 E-N=-9.960153350205D+02 KE= 2.312133485530D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 59.548 0.014 74.154 -0.004 -0.018 47.591 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 0.000095938 0.000020351 -0.000008716 2 6 -0.000120184 -0.000099317 0.000096655 3 6 -0.000141189 0.000084026 -0.000084581 4 6 0.000168888 0.000100415 -0.000035422 5 6 0.000096459 -0.000102061 0.000108091 6 6 -0.000102807 0.000065067 -0.000004829 7 1 0.000025337 -0.000007485 -0.000008108 8 1 0.000050727 -0.000001737 -0.000002172 9 1 -0.000058871 -0.000015101 -0.000011063 10 1 -0.000024323 -0.000014058 -0.000001434 11 1 0.000004473 -0.000010745 -0.000012650 12 1 0.000001336 0.000001491 -0.000011048 13 1 0.000020186 -0.000004167 0.000004573 14 1 0.000004361 0.000002597 0.000000275 15 1 0.000017703 -0.000026006 -0.000005178 16 1 -0.000038034 0.000006731 -0.000024393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168888 RMS 0.000060473 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 0.2907 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089732 1.203848 0.185636 2 6 0 -1.389603 0.007722 -0.405752 3 6 0 -1.050161 -1.208937 0.187662 4 6 0 1.048128 -1.210051 0.189004 5 6 0 1.389814 0.005314 -0.405757 6 6 0 1.091567 1.202475 0.184416 7 1 0 -1.276142 2.125642 -0.332202 8 1 0 -1.567636 0.004735 -1.467293 9 1 0 1.568311 0.000973 -1.467200 10 1 0 1.083356 1.277445 1.255831 11 1 0 1.278597 2.123461 -0.334631 12 1 0 -1.080578 1.277389 1.257156 13 1 0 -1.277045 -2.122142 -0.331480 14 1 0 -1.111701 -1.284168 1.258839 15 1 0 1.108035 -1.283211 1.260430 16 1 0 1.274651 -2.124555 -0.327986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367618 0.000000 3 C 2.413110 1.395571 0.000000 4 C 3.224495 2.789128 2.098290 0.000000 5 C 2.816803 2.779418 2.789271 1.395565 0.000000 6 C 2.181300 2.816369 3.225200 2.412921 1.367643 7 H 1.073596 2.122232 3.382417 4.098870 3.407128 8 H 2.097245 1.076371 2.116520 3.325845 3.142191 9 H 3.353203 3.142606 3.325485 2.116643 1.076355 10 H 2.423437 3.238607 3.446008 2.706843 2.114972 11 H 2.593328 3.405980 4.098876 3.382250 2.122257 12 H 1.074080 2.114903 2.706762 3.443791 3.238254 13 H 3.371158 2.134129 1.074676 2.551322 3.412290 14 H 2.709699 2.125340 1.075577 2.411411 3.269743 15 H 3.488672 3.268160 2.411257 1.075591 2.125059 16 H 4.114898 3.413342 2.551275 1.074667 2.134398 6 7 8 9 10 6 C 0.000000 7 H 2.593295 0.000000 8 H 3.351728 2.423149 0.000000 9 H 2.097314 3.727379 3.135949 0.000000 10 H 1.074066 2.967915 4.007861 3.046221 0.000000 11 H 1.073595 2.554742 3.724643 2.423139 1.812025 12 H 2.423757 1.812136 3.046227 4.008487 2.163934 13 H 4.114553 4.247784 2.428604 3.727402 4.432634 14 H 3.491728 3.766332 3.049745 4.033031 3.373447 15 H 2.708637 4.454331 4.032182 3.049746 2.560780 16 H 3.371232 4.956889 3.729677 2.429386 3.757483 11 12 13 14 15 11 H 0.000000 12 H 2.969062 0.000000 13 H 4.955448 3.757549 0.000000 14 H 4.456973 2.561747 1.805174 0.000000 15 H 3.765466 3.368488 2.987740 2.219736 0.000000 16 H 4.248024 4.430914 2.551699 2.986459 1.805183 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5351450 3.7582805 2.3801136 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 228.8317182010 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000003 -0.000090 0.015722 Rot= 1.000000 -0.000010 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.603886944 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= 4.62D-02 8.82D-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= 3.32D-03 1.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 9.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 6.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-12 4.39D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011855307 -0.001127349 -0.000258160 2 6 -0.000022235 0.003469101 -0.000465390 3 6 0.012557844 -0.002208110 0.001476236 4 6 -0.012530711 -0.002175829 0.001515359 5 6 0.000002269 0.003463451 -0.000461934 6 6 0.011848823 -0.001100038 -0.000262294 7 1 -0.000090470 -0.000075643 -0.000045883 8 1 -0.000051695 0.000136442 0.000010987 9 1 0.000040180 0.000122880 0.000001040 10 1 -0.000668828 -0.000200685 -0.000497043 11 1 0.000122167 -0.000078829 -0.000049991 12 1 0.000642566 -0.000184448 -0.000505783 13 1 0.000070356 0.000127096 0.000126242 14 1 -0.000681304 -0.000138447 -0.000339469 15 1 0.000702329 -0.000167966 -0.000342413 16 1 -0.000085984 0.000138374 0.000098495 ------------------------------------------------------------------- Cartesian Forces: Max 0.012557844 RMS 0.003650484 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 = 0.000005084 at pt 1 Maximum DWI gradient std dev = 0.029322682 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 0.29061 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.110024 1.201464 0.184415 2 6 0 -1.389410 0.013848 -0.406268 3 6 0 -1.028293 -1.212461 0.189579 4 6 0 1.026307 -1.213571 0.190910 5 6 0 1.389575 0.011447 -0.406243 6 6 0 1.111859 1.200099 0.183207 7 1 0 -1.278644 2.126106 -0.333685 8 1 0 -1.568981 0.007326 -1.467444 9 1 0 1.569424 0.003467 -1.467360 10 1 0 1.069816 1.274296 1.253201 11 1 0 1.281490 2.123919 -0.336024 12 1 0 -1.067349 1.274357 1.254473 13 1 0 -1.275484 -2.121300 -0.329574 14 1 0 -1.125432 -1.287468 1.259072 15 1 0 1.122097 -1.286987 1.260648 16 1 0 1.272897 -2.123548 -0.326515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355506 0.000000 3 C 2.415315 1.410416 0.000000 4 C 3.224337 2.774683 2.054601 0.000000 5 C 2.830727 2.778986 2.774715 1.410399 0.000000 6 C 2.221884 2.830375 3.225018 2.415198 1.355533 7 H 1.073230 2.116406 3.388586 4.091631 3.405355 8 H 2.089317 1.076281 2.127428 3.313042 3.143123 9 H 3.367937 3.143361 3.312410 2.127443 1.076280 10 H 2.428850 3.223409 3.423057 2.705520 2.109689 11 H 2.615553 3.404562 4.091796 3.388454 2.116401 12 H 1.073386 2.109661 2.705511 3.421162 3.223259 13 H 3.366352 2.139560 1.075459 2.528462 3.414239 14 H 2.711072 2.129898 1.076511 2.403417 3.284161 15 H 3.511842 3.283056 2.403523 1.076525 2.129789 16 H 4.122508 3.415070 2.528222 1.075451 2.139667 6 7 8 9 10 6 C 0.000000 7 H 2.615181 0.000000 8 H 3.366639 2.420523 0.000000 9 H 2.089417 3.728580 3.138407 0.000000 10 H 1.073388 2.959570 3.996295 3.044022 0.000000 11 H 1.073229 2.560136 3.726294 2.420567 1.814470 12 H 2.429419 1.814488 3.043983 3.997012 2.137166 13 H 4.122383 4.247410 2.431448 3.728631 4.419919 14 H 3.514391 3.769992 3.050757 4.045020 3.373690 15 H 2.710458 4.467065 4.044705 3.050803 2.561828 16 H 3.366360 4.956811 3.730766 2.431799 3.752611 11 12 13 14 15 11 H 0.000000 12 H 2.961162 0.000000 13 H 4.955809 3.752734 0.000000 14 H 4.469359 2.562488 1.800441 0.000000 15 H 3.769490 3.369599 2.995544 2.247530 0.000000 16 H 4.247487 4.418375 2.548383 2.994177 1.800461 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5321548 3.7585716 2.3794671 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 228.8166392067 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= 0.000000 -0.000110 -0.000095 Rot= 1.000000 -0.000015 -0.000002 0.000002 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.606983177 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= 4.62D-02 8.06D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-05 1.34D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-07 8.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-09 6.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-12 4.36D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021392910 -0.001769701 -0.000613425 2 6 0.000411454 0.005707493 -0.000971751 3 6 0.023556556 -0.003740730 0.002404680 4 6 -0.023545165 -0.003727425 0.002374964 5 6 -0.000423002 0.005709545 -0.000968725 6 6 0.021393722 -0.001797322 -0.000604579 7 1 -0.000389157 -0.000019362 -0.000066667 8 1 -0.000220782 0.000222313 0.000004712 9 1 0.000213530 0.000222893 0.000004297 10 1 -0.001072188 -0.000295156 -0.000578701 11 1 0.000397365 -0.000016482 -0.000065149 12 1 0.001065096 -0.000294723 -0.000573934 13 1 0.000228758 0.000173851 0.000192706 14 1 -0.001110841 -0.000269550 -0.000357708 15 1 0.001114099 -0.000280306 -0.000363847 16 1 -0.000226534 0.000174663 0.000183127 ------------------------------------------------------------------- Cartesian Forces: Max 0.023556556 RMS 0.006685197 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 = 0.000014014 at pt 27 Maximum DWI gradient std dev = 0.018542619 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 0.58113 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130064 1.199753 0.183589 2 6 0 -1.388878 0.019146 -0.407136 3 6 0 -1.005802 -1.215852 0.191537 4 6 0 1.003823 -1.216948 0.192833 5 6 0 1.389037 0.016746 -0.407111 6 6 0 1.131900 1.198362 0.182380 7 1 0 -1.284200 2.126655 -0.334485 8 1 0 -1.571791 0.009448 -1.467585 9 1 0 1.572170 0.005597 -1.467506 10 1 0 1.058161 1.271431 1.250156 11 1 0 1.287119 2.124467 -0.336802 12 1 0 -1.055766 1.271486 1.251423 13 1 0 -1.272309 -2.120193 -0.327767 14 1 0 -1.137403 -1.290616 1.258360 15 1 0 1.134082 -1.290228 1.259928 16 1 0 1.269752 -2.122421 -0.324781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345279 0.000000 3 C 2.418812 1.424913 0.000000 4 C 3.223973 2.759150 2.009625 0.000000 5 C 2.845049 2.777916 2.759154 1.424894 0.000000 6 C 2.261965 2.844715 3.224637 2.418726 1.345301 7 H 1.072990 2.111358 3.395079 4.085682 3.406345 8 H 2.082864 1.076151 2.138782 3.300730 3.145021 9 H 3.384405 3.145214 3.300045 2.138775 1.076151 10 H 2.435372 3.209804 3.401058 2.704240 2.104815 11 H 2.639825 3.405626 4.085873 3.394970 2.111354 12 H 1.072817 2.104790 2.704202 3.399238 3.209699 13 H 3.362106 2.143981 1.076353 2.503528 3.414025 14 H 2.712402 2.133681 1.077506 2.392827 3.296345 15 H 3.533393 3.295283 2.392926 1.077511 2.133589 16 H 4.129697 3.414880 2.503317 1.076348 2.144072 6 7 8 9 10 6 C 0.000000 7 H 2.639398 0.000000 8 H 3.383171 2.418510 0.000000 9 H 2.082943 3.733829 3.143963 0.000000 10 H 1.072811 2.954515 3.986899 3.041748 0.000000 11 H 1.072992 2.571322 3.731667 2.418544 1.816185 12 H 2.435998 1.816205 3.041714 3.987619 2.113928 13 H 4.129562 4.246870 2.433977 3.729484 4.407272 14 H 3.535885 3.773122 3.051169 4.056144 3.374116 15 H 2.711862 4.479435 4.055888 3.051226 2.562803 16 H 3.362115 4.957562 3.731653 2.434283 3.747457 11 12 13 14 15 11 H 0.000000 12 H 2.956205 0.000000 13 H 4.956601 3.747562 0.000000 14 H 4.481700 2.563412 1.795047 0.000000 15 H 3.772679 3.370147 3.000056 2.271486 0.000000 16 H 4.246940 4.405799 2.542064 2.998772 1.795064 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5278105 3.7589569 2.3785409 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 228.7975175303 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= 0.000000 -0.000092 -0.000119 Rot= 1.000000 -0.000019 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.611589635 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= 4.60D-02 7.20D-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= 3.05D-03 1.46D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.24D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-07 8.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-09 5.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-12 3.64D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 3.75D-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 -0.027651495 -0.001551284 -0.000485583 2 6 0.000933205 0.006295949 -0.001548820 3 6 0.031625798 -0.004518298 0.002937796 4 6 -0.031617792 -0.004495726 0.002889833 5 6 -0.000940772 0.006296984 -0.001552082 6 6 0.027653703 -0.001586587 -0.000487583 7 1 -0.000878194 0.000031660 -0.000036647 8 1 -0.000394317 0.000217532 -0.000004463 9 1 0.000387003 0.000218520 -0.000005593 10 1 -0.001187920 -0.000332422 -0.000637546 11 1 0.000885326 0.000031181 -0.000034647 12 1 0.001180412 -0.000332473 -0.000637290 13 1 0.000543716 0.000208616 0.000223976 14 1 -0.001205019 -0.000342952 -0.000419365 15 1 0.001206155 -0.000351711 -0.000419340 16 1 -0.000539809 0.000211010 0.000217354 ------------------------------------------------------------------- Cartesian Forces: Max 0.031625798 RMS 0.008765628 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 = 0.000014325 at pt 28 Maximum DWI gradient std dev = 0.011155515 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 = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 0.87165 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.149872 1.198715 0.183138 2 6 0 -1.388054 0.023438 -0.408249 3 6 0 -0.982775 -1.218928 0.193424 4 6 0 0.980800 -1.220005 0.194686 5 6 0 1.388208 0.021039 -0.408228 6 6 0 1.151710 1.197298 0.181925 7 1 0 -1.293373 2.127309 -0.334670 8 1 0 -1.575528 0.010852 -1.467727 9 1 0 1.575851 0.007009 -1.467658 10 1 0 1.048686 1.269010 1.246890 11 1 0 1.296347 2.125111 -0.336972 12 1 0 -1.046349 1.269061 1.248152 13 1 0 -1.266654 -2.118926 -0.326164 14 1 0 -1.146893 -1.293578 1.256775 15 1 0 1.143573 -1.293250 1.258345 16 1 0 1.264133 -2.121136 -0.323227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337066 0.000000 3 C 2.423432 1.438657 0.000000 4 C 3.223369 2.742472 1.963575 0.000000 5 C 2.859805 2.776263 2.742456 1.438637 0.000000 6 C 2.301583 2.859485 3.224020 2.423371 1.337085 7 H 1.072849 2.107286 3.401861 4.081249 3.410669 8 H 2.077873 1.076010 2.150148 3.288380 3.147440 9 H 3.402184 3.147594 3.287655 2.150124 1.076011 10 H 2.443392 3.198224 3.380304 2.703135 2.100505 11 H 2.666967 3.410003 4.081459 3.401769 2.107281 12 H 1.072343 2.100477 2.703069 3.378547 3.198159 13 H 3.358536 2.147370 1.077291 2.475963 3.410935 14 H 2.713712 2.136585 1.078528 2.379186 3.305631 15 H 3.553288 3.304594 2.379272 1.078532 2.136508 16 H 4.135848 3.411821 2.475783 1.077287 2.147448 6 7 8 9 10 6 C 0.000000 7 H 2.666500 0.000000 8 H 3.401005 2.417193 0.000000 9 H 2.077934 3.743232 3.151382 0.000000 10 H 1.072337 2.953515 3.979774 3.039625 0.000000 11 H 1.072851 2.589722 3.741172 2.417215 1.817378 12 H 2.444065 1.817398 3.039592 3.980494 2.095035 13 H 4.135696 4.246328 2.436087 3.728597 4.394702 14 H 3.555748 3.775795 3.050931 4.065390 3.374540 15 H 2.713223 4.491841 4.065177 3.051005 2.564042 16 H 3.358545 4.958856 3.730808 2.436368 3.742295 11 12 13 14 15 11 H 0.000000 12 H 2.955277 0.000000 13 H 4.957916 3.742387 0.000000 14 H 4.494095 2.564626 1.789200 0.000000 15 H 3.775390 3.370654 3.000267 2.290467 0.000000 16 H 4.246391 4.393290 2.530789 2.999051 1.789217 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5225209 3.7593832 2.3774010 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 228.7794302082 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= 0.000000 -0.000084 -0.000147 Rot= 1.000000 -0.000025 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.617143511 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= 4.58D-02 6.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-03 1.42D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-05 9.79D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-07 8.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-12 3.78D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030970909 -0.000899017 -0.000111948 2 6 0.001564651 0.005650011 -0.002025959 3 6 0.036478327 -0.004518681 0.003088876 4 6 -0.036472478 -0.004487992 0.003035172 5 6 -0.001571557 0.005651056 -0.002034061 6 6 0.030974176 -0.000939986 -0.000117948 7 1 -0.001507069 0.000074286 0.000031194 8 1 -0.000556223 0.000133775 -0.000006323 9 1 0.000549521 0.000134837 -0.000007760 10 1 -0.001046181 -0.000295817 -0.000654036 11 1 0.001513846 0.000072738 0.000032611 12 1 0.001039063 -0.000295827 -0.000653458 13 1 0.000960094 0.000229034 0.000212603 14 1 -0.001007406 -0.000366613 -0.000498176 15 1 0.001007329 -0.000373443 -0.000497869 16 1 -0.000955185 0.000231637 0.000207081 ------------------------------------------------------------------- Cartesian Forces: Max 0.036478327 RMS 0.009927667 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 = 0.000011967 at pt 33 Maximum DWI gradient std dev = 0.007773486 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 1.16215 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.169477 1.198243 0.183020 2 6 0 -1.386892 0.026718 -0.409527 3 6 0 -0.959441 -1.221568 0.195176 4 6 0 0.957470 -1.222625 0.196404 5 6 0 1.387042 0.024320 -0.409512 6 6 0 1.171317 1.196800 0.181802 7 1 0 -1.306709 2.128038 -0.334216 8 1 0 -1.580054 0.011352 -1.467814 9 1 0 1.580329 0.007516 -1.467755 10 1 0 1.041651 1.267216 1.243567 11 1 0 1.309731 2.125823 -0.336509 12 1 0 -1.039365 1.267266 1.244829 13 1 0 -1.258246 -2.117566 -0.324856 14 1 0 -1.153468 -1.296333 1.254468 15 1 0 1.150143 -1.296046 1.256039 16 1 0 1.255762 -2.119758 -0.321957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330734 0.000000 3 C 2.428940 1.451413 0.000000 4 C 3.222528 2.724710 1.916911 0.000000 5 C 2.874888 2.773935 2.724678 1.451392 0.000000 6 C 2.340795 2.874578 3.223168 2.428902 1.330751 7 H 1.072793 2.104197 3.408917 4.078603 3.418712 8 H 2.074256 1.075881 2.161200 3.275873 3.150211 9 H 3.421159 3.150336 3.275121 2.161163 1.075882 10 H 2.453285 3.188946 3.361181 2.702396 2.096844 11 H 2.697552 3.418092 4.078831 3.408840 2.104191 12 H 1.071976 2.096814 2.702306 3.359479 3.188920 13 H 3.355653 2.149807 1.078206 2.445818 3.404760 14 H 2.714989 2.138651 1.079507 2.362412 3.311668 15 H 3.571203 3.310644 2.362482 1.079509 2.138586 16 H 4.140763 3.405679 2.445669 1.078204 2.149877 6 7 8 9 10 6 C 0.000000 7 H 2.697052 0.000000 8 H 3.420024 2.416635 0.000000 9 H 2.074302 3.757195 3.160385 0.000000 10 H 1.071969 2.957230 3.975188 3.037810 0.000000 11 H 1.072795 2.616442 3.755223 2.416644 1.818162 12 H 2.453998 1.818182 3.037778 3.975913 2.081016 13 H 4.140592 4.245891 2.437663 3.725547 4.382491 14 H 3.573646 3.778057 3.050054 4.072366 3.374974 15 H 2.714538 4.504374 4.072179 3.050146 2.565587 16 H 3.355661 4.960865 3.727796 2.437928 3.737419 11 12 13 14 15 11 H 0.000000 12 H 2.959054 0.000000 13 H 4.959939 3.737500 0.000000 14 H 4.506629 2.566155 1.783162 0.000000 15 H 3.777680 3.371148 2.995741 2.303612 0.000000 16 H 4.245949 4.381137 2.514010 2.994584 1.783179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5168613 3.7595874 2.3760845 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 228.7678941803 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= 0.000000 -0.000080 -0.000162 Rot= 1.000000 -0.000028 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.623168138 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= 4.57D-02 6.65D-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= 2.71D-03 1.41D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-07 8.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-09 4.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-12 3.66D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032135995 -0.000228250 0.000299322 2 6 0.002229125 0.004395352 -0.002281086 3 6 0.038424402 -0.003932255 0.002915968 4 6 -0.038419774 -0.003896410 0.002861011 5 6 -0.002236701 0.004397024 -0.002292804 6 6 0.032140250 -0.000271867 0.000290694 7 1 -0.002178332 0.000095643 0.000113952 8 1 -0.000677445 0.000000966 0.000005151 9 1 0.000671528 0.000001978 0.000003575 10 1 -0.000754510 -0.000204422 -0.000629313 11 1 0.002184656 0.000093029 0.000114898 12 1 0.000748148 -0.000204127 -0.000628359 13 1 0.001378368 0.000234174 0.000171882 14 1 -0.000640966 -0.000356493 -0.000556170 15 1 0.000640579 -0.000361356 -0.000555884 16 1 -0.001373332 0.000237014 0.000167164 ------------------------------------------------------------------- Cartesian Forces: Max 0.038424402 RMS 0.010351204 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 = 0.000009551 at pt 45 Maximum DWI gradient std dev = 0.006008413 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 1.45265 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.188964 1.198176 0.183173 2 6 0 -1.385362 0.029073 -0.410879 3 6 0 -0.936105 -1.223688 0.196740 4 6 0 0.934137 -1.224722 0.197935 5 6 0 1.385507 0.026677 -0.410873 6 6 0 1.190806 1.196706 0.181949 7 1 0 -1.324560 2.128731 -0.333150 8 1 0 -1.585210 0.010828 -1.467770 9 1 0 1.585446 0.007000 -1.467722 10 1 0 1.037139 1.266201 1.240305 11 1 0 1.327626 2.126494 -0.335437 12 1 0 -1.034896 1.266254 1.241570 13 1 0 -1.247209 -2.116151 -0.323901 14 1 0 -1.157017 -1.298870 1.251627 15 1 0 1.153688 -1.298610 1.253199 16 1 0 1.244760 -2.118324 -0.321033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325999 0.000000 3 C 2.435067 1.463026 0.000000 4 C 3.221523 2.706055 1.870242 0.000000 5 C 2.890191 2.770870 2.706010 1.463005 0.000000 6 C 2.379771 2.889888 3.222155 2.435047 1.326015 7 H 1.072804 2.101976 3.416197 4.077918 3.430618 8 H 2.071815 1.075774 2.171627 3.263168 3.153164 9 H 3.441178 3.153269 3.262399 2.171579 1.075776 10 H 2.465297 3.182045 3.343990 2.702193 2.093841 11 H 2.732024 3.430040 4.078163 3.416134 2.101969 12 H 1.071717 2.093808 2.702081 3.342338 3.182054 13 H 3.353399 2.151427 1.079047 2.413550 3.395654 14 H 2.716221 2.139977 1.080389 2.342795 3.314425 15 H 3.587048 3.313409 2.342852 1.080391 2.139921 16 H 4.144443 3.396606 2.413428 1.079046 2.151490 6 7 8 9 10 6 C 0.000000 7 H 2.731495 0.000000 8 H 3.440079 2.416777 0.000000 9 H 2.071849 3.775862 3.170659 0.000000 10 H 1.071709 2.966031 3.973203 3.036386 0.000000 11 H 1.072806 2.652189 3.773968 2.416774 1.818639 12 H 2.466046 1.818658 3.036357 3.973937 2.072036 13 H 4.144252 4.245598 2.438591 3.720219 4.370960 14 H 3.589483 3.779952 3.048570 4.076918 3.375506 15 H 2.715798 4.517177 4.076747 3.048679 2.567490 16 H 3.353406 4.963772 3.722503 2.438845 3.733081 11 12 13 14 15 11 H 0.000000 12 H 2.967908 0.000000 13 H 4.962857 3.733154 0.000000 14 H 4.519441 2.568049 1.777181 0.000000 15 H 3.779597 3.371730 2.986624 2.310706 0.000000 16 H 4.245651 4.369660 2.491972 2.985515 1.777198 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5114955 3.7590776 2.3745504 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 228.7677335398 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= 0.000000 -0.000080 -0.000165 Rot= 1.000000 -0.000028 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.629305741 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= 4.56D-02 6.35D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-03 1.37D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-05 8.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 7.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.29D-10 4.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 3.45D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031900463 0.000227402 0.000629006 2 6 0.002836017 0.003024522 -0.002298100 3 6 0.037937795 -0.003005936 0.002526461 4 6 -0.037933749 -0.002967527 0.002473807 5 6 -0.002844571 0.003027209 -0.002312708 6 6 0.031905301 0.000182979 0.000618854 7 1 -0.002804298 0.000082856 0.000192186 8 1 -0.000748474 -0.000147900 0.000029702 9 1 0.000743419 -0.000146981 0.000028078 10 1 -0.000408750 -0.000082304 -0.000578314 11 1 0.002810028 0.000079235 0.000192820 12 1 0.000403372 -0.000081571 -0.000577025 13 1 0.001700875 0.000230360 0.000116769 14 1 -0.000235020 -0.000326364 -0.000577226 15 1 0.000234736 -0.000329284 -0.000577111 16 1 -0.001696218 0.000233303 0.000112801 ------------------------------------------------------------------- Cartesian Forces: Max 0.037937795 RMS 0.010221535 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= -0.0018950946 Current lowest Hessian eigenvalue = 0.0005951099 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007377 at pt 33 Maximum DWI gradient std dev = 0.004798022 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 1.74316 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.208498 1.198339 0.183532 2 6 0 -1.383458 0.030634 -0.412228 3 6 0 -0.913122 -1.225237 0.198080 4 6 0 0.911156 -1.226247 0.199244 5 6 0 1.383598 0.028240 -0.412231 6 6 0 1.210344 1.196841 0.182302 7 1 0 -1.347156 2.129207 -0.331538 8 1 0 -1.590856 0.009235 -1.467519 9 1 0 1.591058 0.005413 -1.467483 10 1 0 1.035112 1.266080 1.237160 11 1 0 1.350262 2.126940 -0.333822 12 1 0 -1.032905 1.266138 1.238432 13 1 0 -1.234023 -2.114672 -0.323322 14 1 0 -1.157760 -1.301185 1.248443 15 1 0 1.154428 -1.300938 1.250016 16 1 0 1.231608 -2.116824 -0.320480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322526 0.000000 3 C 2.441552 1.473399 0.000000 4 C 3.220527 2.686801 1.824279 0.000000 5 C 2.905688 2.767056 2.686746 1.473377 0.000000 6 C 2.418843 2.905393 3.221152 2.441548 1.322541 7 H 1.072865 2.100437 3.423620 4.079310 3.446387 8 H 2.070299 1.075692 2.181162 3.250321 3.156164 9 H 3.462143 3.156254 3.249541 2.181108 1.075694 10 H 2.479618 3.177465 3.328958 2.702651 2.091454 11 H 2.770777 3.445848 4.079573 3.423570 2.100429 12 H 1.071562 2.091419 2.702523 3.327351 3.177509 13 H 3.351655 2.152341 1.079784 2.379952 3.384068 14 H 2.717394 2.140680 1.081146 2.320958 3.314167 15 H 3.600999 3.313156 2.321004 1.081148 2.140630 16 H 4.147102 3.385050 2.379853 1.079783 2.152398 6 7 8 9 10 6 C 0.000000 7 H 2.770224 0.000000 8 H 3.461075 2.417462 0.000000 9 H 2.070322 3.799206 3.181917 0.000000 10 H 1.071553 2.980101 3.973746 3.035367 0.000000 11 H 1.072867 2.697419 3.797383 2.417446 1.818896 12 H 2.480399 1.818915 3.035340 3.974492 2.068017 13 H 4.146891 4.245394 2.438750 3.712808 4.360454 14 H 3.603430 3.781508 3.046510 4.079148 3.376338 15 H 2.716992 4.530467 4.078987 3.046637 2.569822 16 H 3.351659 4.967788 3.715122 2.438997 3.729463 11 12 13 14 15 11 H 0.000000 12 H 2.982020 0.000000 13 H 4.966881 3.729531 0.000000 14 H 4.532744 2.570376 1.771447 0.000000 15 H 3.781169 3.372601 2.973592 2.312188 0.000000 16 H 4.245443 4.359204 2.465634 2.972518 1.771464 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5070646 3.7570759 2.3726366 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 228.7802801697 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= 0.000000 -0.000084 -0.000159 Rot= 1.000000 -0.000025 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.635293605 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= 4.55D-02 6.04D-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 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-05 8.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 6.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.35D-10 4.10D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-12 2.94D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030820189 0.000407865 0.000841372 2 6 0.003293136 0.001810158 -0.002125700 3 6 0.035457561 -0.001952869 0.002024927 4 6 -0.035453740 -0.001914099 0.001977401 5 6 -0.003302421 0.001813944 -0.002142712 6 6 0.030825150 0.000363736 0.000830407 7 1 -0.003323580 0.000030340 0.000253670 8 1 -0.000771471 -0.000285993 0.000062579 9 1 0.000767273 -0.000285200 0.000060957 10 1 -0.000070847 0.000049024 -0.000515657 11 1 0.003328610 0.000025845 0.000254159 12 1 0.000066512 0.000050246 -0.000514108 13 1 0.001862853 0.000226330 0.000059531 14 1 0.000113305 -0.000283698 -0.000561595 15 1 -0.000113346 -0.000284807 -0.000561634 16 1 -0.001858804 0.000229177 0.000056403 ------------------------------------------------------------------- Cartesian Forces: Max 0.035457561 RMS 0.009683428 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 = 0.000005813 at pt 33 Maximum DWI gradient std dev = 0.003980513 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 2.03367 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228340 1.198572 0.184048 2 6 0 -1.381207 0.031543 -0.413513 3 6 0 -0.890911 -1.226190 0.199176 4 6 0 0.888948 -1.227174 0.200311 5 6 0 1.381340 0.029151 -0.413528 6 6 0 1.230189 1.197046 0.182810 7 1 0 -1.374707 2.129224 -0.329470 8 1 0 -1.596880 0.006581 -1.467005 9 1 0 1.597051 0.002764 -1.466981 10 1 0 1.035509 1.266936 1.234146 11 1 0 1.377850 2.126920 -0.331750 12 1 0 -1.033333 1.267005 1.235428 13 1 0 -1.219435 -2.113068 -0.323120 14 1 0 -1.156172 -1.303254 1.245082 15 1 0 1.152839 -1.303009 1.246653 16 1 0 1.217049 -2.115199 -0.320300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320002 0.000000 3 C 2.448174 1.482453 0.000000 4 C 3.219847 2.667349 1.779860 0.000000 5 C 2.921485 2.762548 2.667286 1.482431 0.000000 6 C 2.458529 2.921195 3.220466 2.448182 1.320017 7 H 1.072958 2.099375 3.431083 4.082917 3.466002 8 H 2.069454 1.075632 2.189584 3.237505 3.159132 9 H 3.484062 3.159215 3.236721 2.189525 1.075635 10 H 2.496476 3.175136 3.316313 2.703864 2.089627 11 H 2.814268 3.465499 4.083198 3.431044 2.099365 12 H 1.071499 2.089591 2.703724 3.314749 3.175214 13 H 3.350262 2.152602 1.080405 2.346075 3.370654 14 H 2.718480 2.140855 1.081767 2.297792 3.311383 15 H 3.613454 3.310372 2.297830 1.081767 2.140810 16 H 4.149142 3.371665 2.345995 1.080405 2.152655 6 7 8 9 10 6 C 0.000000 7 H 2.813693 0.000000 8 H 3.483018 2.418462 0.000000 9 H 2.069470 3.827154 3.193933 0.000000 10 H 1.071490 2.999596 3.976705 3.034723 0.000000 11 H 1.072960 2.752559 3.825397 2.418436 1.819011 12 H 2.497284 1.819029 3.034699 3.977466 2.068842 13 H 4.148912 4.245137 2.438001 3.703749 4.351354 14 H 3.615886 3.782708 3.043897 4.079363 3.377790 15 H 2.718091 4.544544 4.079206 3.044039 2.572653 16 H 3.350263 4.973170 3.706087 2.438247 3.726674 11 12 13 14 15 11 H 0.000000 12 H 3.001550 0.000000 13 H 4.972269 3.726741 0.000000 14 H 4.546841 2.573211 1.766085 0.000000 15 H 3.782380 3.374084 2.957713 2.309011 0.000000 16 H 4.245181 4.350151 2.436487 2.956662 1.766102 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5041261 3.7524546 2.3700247 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 228.8010567373 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= 0.000000 -0.000091 -0.000147 Rot= 1.000000 -0.000018 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.640934090 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= 4.54D-02 5.74D-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= 2.81D-05 9.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 6.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.95D-10 4.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-12 3.11D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029248734 0.000353540 0.000945989 2 6 0.003515306 0.000864288 -0.001836750 3 6 0.031358684 -0.000931138 0.001495245 4 6 -0.031354949 -0.000893900 0.001455059 5 6 -0.003524848 0.000868953 -0.001855731 6 6 0.029253442 0.000310412 0.000934601 7 1 -0.003698542 -0.000059727 0.000293433 8 1 -0.000753631 -0.000394910 0.000096638 9 1 0.000750235 -0.000394286 0.000095041 10 1 0.000229166 0.000173065 -0.000450744 11 1 0.003702802 -0.000064906 0.000293920 12 1 -0.000232513 0.000174774 -0.000449007 13 1 0.001839779 0.000226577 0.000008194 14 1 0.000348595 -0.000231181 -0.000515936 15 1 -0.000348429 -0.000230690 -0.000516016 16 1 -0.001836363 0.000229126 0.000006063 ------------------------------------------------------------------- Cartesian Forces: Max 0.031358684 RMS 0.008846148 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 = 0.000004737 at pt 33 Maximum DWI gradient std dev = 0.003555621 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 2.32416 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248838 1.198741 0.184688 2 6 0 -1.378684 0.031931 -0.414702 3 6 0 -0.870000 -1.226542 0.200020 4 6 0 0.868039 -1.227501 0.201129 5 6 0 1.378811 0.029543 -0.414731 6 6 0 1.250689 1.197184 0.183442 7 1 0 -1.407479 2.128495 -0.327040 8 1 0 -1.603199 0.002919 -1.466197 9 1 0 1.603344 -0.000894 -1.466185 10 1 0 1.038352 1.268843 1.231252 11 1 0 1.410656 2.126146 -0.329317 12 1 0 -1.036201 1.268928 1.232548 13 1 0 -1.204376 -2.111253 -0.323284 14 1 0 -1.152909 -1.305019 1.241685 15 1 0 1.149577 -1.304763 1.243256 16 1 0 1.202017 -2.113366 -0.320477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318171 0.000000 3 C 2.454740 1.490100 0.000000 4 C 3.219951 2.648241 1.738040 0.000000 5 C 2.937833 2.757497 2.648173 1.490077 0.000000 6 C 2.499528 2.937549 3.220566 2.454756 1.318185 7 H 1.073069 2.098594 3.438452 4.088968 3.489513 8 H 2.069054 1.075589 2.196687 3.225047 3.162068 9 H 3.507057 3.162150 3.224265 2.196628 1.075592 10 H 2.516237 3.175088 3.306387 2.705900 2.088310 11 H 2.863073 3.489046 4.089267 3.438422 2.098583 12 H 1.071517 2.088274 2.705754 3.304862 3.175199 13 H 3.349041 2.152204 1.080911 2.313209 3.356222 14 H 2.719422 2.140567 1.082249 2.274423 3.306718 15 H 3.624981 3.305704 2.274456 1.082249 2.140524 16 H 4.151136 3.357260 2.313143 1.080912 2.152254 6 7 8 9 10 6 C 0.000000 7 H 2.862480 0.000000 8 H 3.506032 2.419516 0.000000 9 H 2.069064 3.859664 3.206546 0.000000 10 H 1.071508 3.024792 3.982033 3.034406 0.000000 11 H 1.073071 2.818137 3.857967 2.419483 1.819053 12 H 2.517069 1.819071 3.034384 3.982814 2.074554 13 H 4.150888 4.244612 2.436192 3.693661 4.344130 14 H 3.627421 3.783481 3.040738 4.078019 3.380311 15 H 2.719038 4.559784 4.077861 3.040897 2.576037 16 H 3.349035 4.980251 3.696022 2.436442 3.724780 11 12 13 14 15 11 H 0.000000 12 H 3.026773 0.000000 13 H 4.979355 3.724852 0.000000 14 H 4.562105 2.576607 1.761191 0.000000 15 H 3.783158 3.376629 2.940335 2.302487 0.000000 16 H 4.244651 4.342973 2.406396 2.939295 1.761207 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5031386 3.7436635 2.3662099 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 228.8177875343 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= 0.000000 -0.000099 -0.000131 Rot= 1.000000 -0.000007 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.646079644 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= 4.53D-02 5.46D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-05 9.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.80D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.13D-10 4.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-12 2.83D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027387710 0.000143225 0.000966506 2 6 0.003428758 0.000214276 -0.001503473 3 6 0.026021082 -0.000051056 0.000999788 4 6 -0.026017454 -0.000016933 0.000968545 5 6 -0.003438031 0.000219321 -0.001523925 6 6 0.027391922 0.000101635 0.000954850 7 1 -0.003906567 -0.000179068 0.000311967 8 1 -0.000703425 -0.000463338 0.000124090 9 1 0.000700749 -0.000462940 0.000122533 10 1 0.000482729 0.000277479 -0.000387510 11 1 0.003910015 -0.000184696 0.000312548 12 1 -0.000485200 0.000279635 -0.000385646 13 1 0.001644161 0.000229183 -0.000032322 14 1 0.000452819 -0.000169916 -0.000447344 15 1 -0.000452574 -0.000168073 -0.000447311 16 1 -0.001641273 0.000231267 -0.000033296 ------------------------------------------------------------------- Cartesian Forces: Max 0.027391922 RMS 0.007807622 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 = 0.000003914 at pt 29 Maximum DWI gradient std dev = 0.003540328 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 = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 2.61462 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.270389 1.198731 0.185435 2 6 0 -1.376049 0.031925 -0.415785 3 6 0 -0.851086 -1.226306 0.200615 4 6 0 0.849129 -1.227238 0.201702 5 6 0 1.376169 0.029541 -0.415832 6 6 0 1.272244 1.197141 0.184179 7 1 0 -1.445719 2.126693 -0.324347 8 1 0 -1.609744 -0.001643 -1.465110 9 1 0 1.609866 -0.005453 -1.465112 10 1 0 1.043822 1.271853 1.228478 11 1 0 1.448927 2.124290 -0.326619 12 1 0 -1.041692 1.271959 1.229789 13 1 0 -1.189922 -2.109158 -0.323784 14 1 0 -1.148753 -1.306370 1.238400 15 1 0 1.145421 -1.306090 1.239972 16 1 0 1.187589 -2.111253 -0.320980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316840 0.000000 3 C 2.461067 1.496222 0.000000 4 C 3.221482 2.630247 1.700216 0.000000 5 C 2.955130 2.752220 2.630176 1.496200 0.000000 6 C 2.542633 2.954850 3.222095 2.461086 1.316853 7 H 1.073188 2.097920 3.445544 4.097793 3.517026 8 H 2.068902 1.075556 2.202271 3.213472 3.165065 9 H 3.531322 3.165151 3.212696 2.202215 1.075560 10 H 2.539460 3.177546 3.299694 2.708806 2.087474 11 H 2.917796 3.516594 4.098113 3.445522 2.097910 12 H 1.071606 2.087438 2.708664 3.298205 3.177692 13 H 3.347821 2.151126 1.081310 2.282903 3.341755 14 H 2.720122 2.139866 1.082596 2.252229 3.300965 15 H 3.636250 3.299944 2.252259 1.082595 2.139823 16 H 4.153806 3.342820 2.282847 1.081311 2.151176 6 7 8 9 10 6 C 0.000000 7 H 2.917188 0.000000 8 H 3.530310 2.420342 0.000000 9 H 2.068909 3.896665 3.219613 0.000000 10 H 1.071596 3.056114 3.989814 3.034361 0.000000 11 H 1.073190 2.894647 3.895025 2.420304 1.819089 12 H 2.540315 1.819106 3.034341 3.990619 2.085515 13 H 4.153540 4.243568 2.433207 3.683343 4.339397 14 H 3.638704 3.783687 3.037069 4.075701 3.384482 15 H 2.719733 4.576582 4.075535 3.037243 2.579970 16 H 3.347808 4.989440 3.685724 2.433464 3.723828 11 12 13 14 15 11 H 0.000000 12 H 3.058113 0.000000 13 H 4.988548 3.723911 0.000000 14 H 4.578935 2.580566 1.756867 0.000000 15 H 3.783362 3.380815 2.923026 2.294174 0.000000 16 H 4.243601 4.338284 2.377514 2.921985 1.756883 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5044517 3.7287064 2.3604877 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 228.8087004039 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= 0.000000 -0.000106 -0.000113 Rot= 1.000000 0.000008 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724462. 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) = -231.650635930 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=4700883. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-02 5.21D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.89D-05 9.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 3.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-12 2.62D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025344083 -0.000139015 0.000925079 2 6 0.002980973 -0.000151375 -0.001186610 3 6 0.019953680 0.000614474 0.000584217 4 6 -0.019950278 0.000644354 0.000562775 5 6 -0.002989495 -0.000146666 -0.001207913 6 6 0.025347695 -0.000178574 0.000913147 7 1 -0.003933638 -0.000313892 0.000313016 8 1 -0.000629579 -0.000485449 0.000137582 9 1 0.000627526 -0.000485344 0.000136077 10 1 0.000691927 0.000352083 -0.000325957 11 1 0.003936252 -0.000319701 0.000313727 12 1 -0.000693663 0.000354609 -0.000324024 13 1 0.001320939 0.000227469 -0.000058396 14 1 0.000438483 -0.000102450 -0.000362453 15 1 -0.000438323 -0.000099514 -0.000362156 16 1 -0.001318416 0.000228991 -0.000058111 ------------------------------------------------------------------- Cartesian Forces: Max 0.025347695 RMS 0.006682164 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 = 0.000003038 at pt 28 Maximum DWI gradient std dev = 0.003926398 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 = 0.29037 NET REACTION COORDINATE UP TO THIS POINT = 2.90499 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293322 1.198449 0.186277 2 6 0 -1.373597 0.031656 -0.416777 3 6 0 -0.835026 -1.225522 0.200976 4 6 0 0.833071 -1.226428 0.202048 5 6 0 1.373709 0.029276 -0.416844 6 6 0 1.295180 1.196823 0.185010 7 1 0 -1.489324 2.123502 -0.321505 8 1 0 -1.616414 -0.006888 -1.463831 9 1 0 1.616516 -0.010700 -1.463849 10 1 0 1.052271 1.275942 1.225864 11 1 0 1.492559 2.121036 -0.323772 12 1 0 -1.050158 1.276077 1.227195 13 1 0 -1.177224 -2.106776 -0.324545 14 1 0 -1.144549 -1.307151 1.235397 15 1 0 1.141217 -1.306833 1.236974 16 1 0 1.174919 -2.108857 -0.321731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315875 0.000000 3 C 2.466959 1.500724 0.000000 4 C 3.225186 2.614403 1.668098 0.000000 5 C 2.973849 2.747307 2.614331 1.500702 0.000000 6 C 2.588503 2.973572 3.225800 2.466977 1.315888 7 H 1.073304 2.097210 3.452109 4.109703 3.548497 8 H 2.068836 1.075531 2.206177 3.203499 3.168331 9 H 3.556982 3.168427 3.202733 2.206127 1.075534 10 H 2.566818 3.182979 3.296908 2.712582 2.087101 11 H 2.978666 3.548099 4.110044 3.452090 2.097200 12 H 1.071758 2.087066 2.712454 3.295453 3.183160 13 H 3.346481 2.149409 1.081611 2.256900 3.328437 14 H 2.720445 2.138819 1.082817 2.232781 3.295081 15 H 3.647929 3.294046 2.232810 1.082816 2.138774 16 H 4.157952 3.329529 2.256852 1.081612 2.149460 6 7 8 9 10 6 C 0.000000 7 H 2.978046 0.000000 8 H 3.555977 2.420665 0.000000 9 H 2.068841 3.937768 3.232933 0.000000 10 H 1.071748 3.093933 4.000249 3.034531 0.000000 11 H 1.073307 2.981885 3.936180 2.420628 1.819178 12 H 2.567692 1.819195 3.034512 4.001083 2.102430 13 H 4.157666 4.241777 2.429072 3.673763 4.337879 14 H 3.650408 3.783147 3.033013 4.073107 3.390941 15 H 2.720041 4.595194 4.072927 3.033203 2.584330 16 H 3.346456 5.001105 3.676167 2.429343 3.723836 11 12 13 14 15 11 H 0.000000 12 H 3.095943 0.000000 13 H 5.000213 3.723941 0.000000 14 H 4.597588 2.584966 1.753250 0.000000 15 H 3.782810 3.387277 2.907477 2.285767 0.000000 16 H 4.241803 4.336810 2.352145 2.906426 1.753265 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5082471 3.7053941 2.3520322 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 228.7431349118 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= 0.000000 -0.000112 -0.000092 Rot= 1.000000 0.000026 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.654576598 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= 4.51D-02 5.04D-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 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-05 9.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-07 5.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.53D-10 3.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-12 2.42D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.51D-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 -0.023182814 -0.000418819 0.000839616 2 6 0.002171484 -0.000271448 -0.000929859 3 6 0.013900763 0.001030867 0.000279529 4 6 -0.013897743 0.001056082 0.000267747 5 6 -0.002178881 -0.000267894 -0.000951247 6 6 0.023185847 -0.000455852 0.000827314 7 1 -0.003776913 -0.000443279 0.000301190 8 1 -0.000541939 -0.000461637 0.000131569 9 1 0.000540390 -0.000461877 0.000130133 10 1 0.000860563 0.000387951 -0.000264166 11 1 0.003778711 -0.000448977 0.000301990 12 1 -0.000861717 0.000390730 -0.000262225 13 1 0.000942754 0.000214332 -0.000066971 14 1 0.000343474 -0.000034617 -0.000269919 15 1 -0.000343541 -0.000030850 -0.000269260 16 1 -0.000940438 0.000215288 -0.000065440 ------------------------------------------------------------------- Cartesian Forces: Max 0.023185847 RMS 0.005611068 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 = 0.000001982 at pt 33 Maximum DWI gradient std dev = 0.004619027 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 = 0.29024 NET REACTION COORDINATE UP TO THIS POINT = 3.19524 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317697 1.197834 0.187198 2 6 0 -1.371777 0.031269 -0.417713 3 6 0 -0.822560 -1.224275 0.201146 4 6 0 0.820608 -1.225156 0.202209 5 6 0 1.371881 0.028891 -0.417803 6 6 0 1.319558 1.196167 0.185917 7 1 0 -1.537284 2.118750 -0.318654 8 1 0 -1.623043 -0.012444 -1.462547 9 1 0 1.623127 -0.016261 -1.462584 10 1 0 1.064085 1.280895 1.223527 11 1 0 1.540541 2.116214 -0.320914 12 1 0 -1.061984 1.281067 1.224881 13 1 0 -1.167248 -2.104214 -0.325407 14 1 0 -1.141056 -1.307204 1.232862 15 1 0 1.137721 -1.306832 1.234450 16 1 0 1.164972 -2.106286 -0.322565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315187 0.000000 3 C 2.472240 1.503668 0.000000 4 C 3.231634 2.601819 1.643169 0.000000 5 C 2.994376 2.743659 2.601749 1.503647 0.000000 6 C 2.637256 2.994101 3.232251 2.472251 1.315199 7 H 1.073402 2.096374 3.457867 4.124641 3.583376 8 H 2.068735 1.075510 2.208435 3.195859 3.172186 9 H 3.583888 3.172296 3.195102 2.208393 1.075513 10 H 2.598800 3.191967 3.298570 2.717105 2.087155 11 H 3.044853 3.583010 4.125005 3.457849 2.096366 12 H 1.071962 2.087124 2.717002 3.297145 3.192187 13 H 3.344984 2.147239 1.081831 2.236670 3.317506 14 H 2.720263 2.137555 1.082938 2.217455 3.290092 15 H 3.660487 3.289033 2.217483 1.082937 2.137505 16 H 4.164218 3.318627 2.236626 1.081833 2.147292 6 7 8 9 10 6 C 0.000000 7 H 3.044224 0.000000 8 H 3.582886 2.420296 0.000000 9 H 2.068742 3.981840 3.246172 0.000000 10 H 1.071952 3.138064 4.013523 3.034853 0.000000 11 H 1.073404 3.077827 3.980298 2.420265 1.819359 12 H 2.599692 1.819375 3.034835 4.014393 2.126069 13 H 4.163913 4.239150 2.424116 3.665911 4.340161 14 H 3.663003 3.781714 3.028852 4.070955 3.400145 15 H 2.719833 4.615452 4.070755 3.029057 2.588797 16 H 3.344943 5.015290 3.668346 2.424407 3.724724 11 12 13 14 15 11 H 0.000000 12 H 3.140078 0.000000 13 H 5.014394 3.724862 0.000000 14 H 4.617898 2.589491 1.750460 0.000000 15 H 3.781358 3.396471 2.895143 2.278778 0.000000 16 H 4.239170 4.339134 2.332222 2.894072 1.750476 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5144189 3.6721969 2.3401926 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 228.5897944037 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= 0.000000 -0.000117 -0.000064 Rot= 1.000000 0.000046 0.000001 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.657949254 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= 4.49D-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= 2.03D-03 1.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-05 9.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 4.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.67D-10 3.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-12 2.38D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020970141 -0.000645110 0.000728923 2 6 0.001102671 -0.000220533 -0.000752506 3 6 0.008742611 0.001218171 0.000095444 4 6 -0.008740081 0.001239154 0.000092049 5 6 -0.001108758 -0.000218830 -0.000773133 6 6 0.020972699 -0.000679163 0.000716139 7 1 -0.003459266 -0.000539070 0.000279307 8 1 -0.000452067 -0.000401837 0.000105346 9 1 0.000450884 -0.000402438 0.000103998 10 1 0.000988190 0.000380083 -0.000200889 11 1 0.003460331 -0.000544374 0.000280070 12 1 -0.000988911 0.000382956 -0.000199002 13 1 0.000594542 0.000187884 -0.000057269 14 1 0.000222108 0.000025200 -0.000182428 15 1 -0.000222479 0.000029537 -0.000181391 16 1 -0.000592332 0.000188371 -0.000054657 ------------------------------------------------------------------- Cartesian Forces: Max 0.020972699 RMS 0.004720959 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 = 0.000000899 at pt 26 Maximum DWI gradient std dev = 0.005428353 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 = 0.29017 NET REACTION COORDINATE UP TO THIS POINT = 3.48541 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.343213 1.196868 0.188169 2 6 0 -1.371078 0.030899 -0.418643 3 6 0 -0.813806 -1.222687 0.201189 4 6 0 0.811857 -1.223543 0.202252 5 6 0 1.371175 0.028522 -0.418758 6 6 0 1.345077 1.195160 0.186871 7 1 0 -1.587533 2.112573 -0.315928 8 1 0 -1.629427 -0.017849 -1.461511 9 1 0 1.629495 -0.021679 -1.461567 10 1 0 1.079429 1.286237 1.221637 11 1 0 1.590807 2.109963 -0.318183 12 1 0 -1.077338 1.286452 1.223018 13 1 0 -1.160302 -2.101661 -0.326125 14 1 0 -1.138651 -1.306448 1.230916 15 1 0 1.135306 -1.306006 1.232521 16 1 0 1.158060 -2.103728 -0.323237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314718 0.000000 3 C 2.476830 1.505397 0.000000 4 C 3.240820 2.593133 1.625663 0.000000 5 C 3.016835 2.742253 2.593067 1.505376 0.000000 6 C 2.688291 3.016562 3.241445 2.476829 1.314729 7 H 1.073462 2.095417 3.462661 4.141890 3.620469 8 H 2.068550 1.075497 2.209399 3.190873 3.176963 9 H 3.611576 3.177089 3.190125 2.209368 1.075500 10 H 2.635382 3.204899 3.304595 2.722082 2.087549 11 H 3.114258 3.620132 4.142277 3.462639 2.095411 12 H 1.072207 2.087522 2.722014 3.303194 3.205157 13 H 3.343389 2.144947 1.081996 2.222541 3.309779 14 H 2.719515 2.136250 1.082995 2.206695 3.286760 15 H 3.673978 3.285669 2.206723 1.082993 2.136194 16 H 4.172749 3.310932 2.222501 1.081999 2.145002 6 7 8 9 10 6 C 0.000000 7 H 3.113624 0.000000 8 H 3.610571 2.419259 0.000000 9 H 2.068560 4.027008 3.258924 0.000000 10 H 1.072196 3.187417 4.029618 3.035260 0.000000 11 H 1.073464 3.178341 4.025504 2.419240 1.819637 12 H 2.636291 1.819651 3.035242 4.030528 2.156768 13 H 4.172424 4.235847 2.418977 3.660399 4.346242 14 H 3.676544 3.779408 3.024981 4.069733 3.412035 15 H 2.719048 4.636619 4.069509 3.025200 2.592868 16 H 3.343329 5.031454 3.662873 2.419293 3.726215 11 12 13 14 15 11 H 0.000000 12 H 3.189430 0.000000 13 H 5.030550 3.726397 0.000000 14 H 4.639128 2.593637 1.748487 0.000000 15 H 3.779022 3.408332 2.886566 2.273958 0.000000 16 H 4.235857 4.345254 2.318365 2.885468 1.748502 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5225581 3.6293501 2.3249179 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 228.3334201646 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= 0.000000 -0.000121 -0.000031 Rot= 1.000000 0.000063 0.000001 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.660848062 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= 4.47D-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= 2.02D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-05 9.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 4.88D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.74D-10 3.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 2.53D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-14 1.66D-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 -0.018787108 -0.000804692 0.000615445 2 6 -0.000012187 -0.000100814 -0.000644961 3 6 0.005064653 0.001256949 0.000011502 4 6 -0.005062605 0.001274708 0.000014503 5 6 0.000007354 -0.000101283 -0.000664072 6 6 0.018789313 -0.000835435 0.000602112 7 1 -0.003040108 -0.000577699 0.000248151 8 1 -0.000370146 -0.000325604 0.000066110 9 1 0.000369188 -0.000326522 0.000064863 10 1 0.001070521 0.000333116 -0.000138219 11 1 0.003040599 -0.000582405 0.000248700 12 1 -0.001070935 0.000335903 -0.000136432 13 1 0.000338062 0.000154085 -0.000033754 14 1 0.000122803 0.000070384 -0.000112489 15 1 -0.000123475 0.000075055 -0.000111137 16 1 -0.000335927 0.000154252 -0.000030322 ------------------------------------------------------------------- Cartesian Forces: Max 0.018789313 RMS 0.004046911 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 = 0.000000178 at pt 21 Maximum DWI gradient std dev = 0.006138987 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 = 0.29023 NET REACTION COORDINATE UP TO THIS POINT = 3.77564 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369419 1.195570 0.189159 2 6 0 -1.371799 0.030620 -0.419611 3 6 0 -0.808090 -1.220843 0.201173 4 6 0 0.806144 -1.221674 0.202245 5 6 0 1.371890 0.028241 -0.419753 6 6 0 1.371286 1.193819 0.187841 7 1 0 -1.637805 2.105380 -0.313409 8 1 0 -1.635410 -0.022767 -1.460933 9 1 0 1.635463 -0.026616 -1.461011 10 1 0 1.098146 1.291363 1.220345 11 1 0 1.641090 2.102694 -0.315663 12 1 0 -1.096061 1.291624 1.221755 13 1 0 -1.155877 -2.099278 -0.326464 14 1 0 -1.137199 -1.304916 1.229549 15 1 0 1.133840 -1.304390 1.231180 16 1 0 1.153671 -2.101345 -0.323509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314425 0.000000 3 C 2.480783 1.506420 0.000000 4 C 3.252125 2.588124 1.614235 0.000000 5 C 3.041086 2.743690 2.588063 1.506398 0.000000 6 C 2.740706 3.040814 3.252761 2.480766 1.314436 7 H 1.073481 2.094437 3.466552 4.160298 3.658426 8 H 2.068308 1.075496 2.209625 3.188217 3.182846 9 H 3.639522 3.182989 3.187474 2.209605 1.075499 10 H 2.676079 3.221731 3.314155 2.727113 2.088141 11 H 3.184476 3.658114 4.160709 3.466524 2.094436 12 H 1.072476 2.088120 2.727087 3.312771 3.222028 13 H 3.341780 2.142841 1.082130 2.213425 3.305245 14 H 2.718229 2.135046 1.083022 2.199742 3.285274 15 H 3.688077 3.284142 2.199769 1.083020 2.134983 16 H 4.183116 3.306435 2.213387 1.082133 2.142899 6 7 8 9 10 6 C 0.000000 7 H 3.183839 0.000000 8 H 3.638511 2.417814 0.000000 9 H 2.068324 4.071447 3.270876 0.000000 10 H 1.072466 3.240441 4.048273 3.035695 0.000000 11 H 1.073483 3.278897 4.069973 2.417812 1.819991 12 H 2.677003 1.820005 3.035677 4.049224 2.194207 13 H 4.182769 4.232207 2.414306 3.657145 4.355420 14 H 3.690708 3.776433 3.021724 4.069499 3.426005 15 H 2.717717 4.657714 4.069247 3.021957 2.596021 16 H 3.341697 5.048661 3.659671 2.414650 3.727872 11 12 13 14 15 11 H 0.000000 12 H 3.242450 0.000000 13 H 5.047744 3.728107 0.000000 14 H 4.660298 2.596878 1.747151 0.000000 15 H 3.776010 3.422255 2.881129 2.271039 0.000000 16 H 4.232208 4.354466 2.309551 2.879995 1.747165 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5322277 3.5788525 2.3068287 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 227.9839508843 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= 0.000000 -0.000126 0.000006 Rot= 1.000000 0.000074 0.000001 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724324. 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) = -231.663365931 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=4700713. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 4.76D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-05 9.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 4.91D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-10 3.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.78D-12 2.61D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-14 1.60D-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 -0.016706300 -0.000915850 0.000516453 2 6 -0.000948488 0.000005931 -0.000580654 3 6 0.002829121 0.001244023 -0.000012284 4 6 -0.002827447 0.001259577 -0.000004796 5 6 0.000944670 0.000003427 -0.000597750 6 6 0.016708251 -0.000943118 0.000502555 7 1 -0.002595053 -0.000559793 0.000210570 8 1 -0.000299859 -0.000252587 0.000025673 9 1 0.000299005 -0.000253742 0.000024536 10 1 0.001106374 0.000262138 -0.000081455 11 1 0.002595162 -0.000563829 0.000210749 12 1 -0.001106568 0.000264677 -0.000079780 13 1 0.000183619 0.000121957 -0.000005254 14 1 0.000064537 0.000100208 -0.000064443 15 1 -0.000065463 0.000105041 -0.000062862 16 1 -0.000181560 0.000121941 -0.000001257 ------------------------------------------------------------------- Cartesian Forces: Max 0.016708251 RMS 0.003533663 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 = 0.000000308 at pt 71 Maximum DWI gradient std dev = 0.006518436 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 = 0.29037 NET REACTION COORDINATE UP TO THIS POINT = 4.06601 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395968 1.193950 0.190152 2 6 0 -1.373948 0.030438 -0.420647 3 6 0 -0.804429 -1.218755 0.201147 4 6 0 0.802486 -1.219562 0.202234 5 6 0 1.374032 0.028053 -0.420816 6 6 0 1.397838 1.192156 0.188810 7 1 0 -1.686578 2.097623 -0.311114 8 1 0 -1.640888 -0.027085 -1.460915 9 1 0 1.640924 -0.030959 -1.461016 10 1 0 1.119878 1.295760 1.219728 11 1 0 1.689868 2.094863 -0.313374 12 1 0 -1.117796 1.296069 1.221170 13 1 0 -1.153091 -2.097113 -0.326285 14 1 0 -1.136300 -1.302687 1.228666 15 1 0 1.132920 -1.302062 1.230330 16 1 0 1.150925 -2.099181 -0.323246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314275 0.000000 3 C 2.484187 1.507138 0.000000 4 C 3.264718 2.585990 1.606915 0.000000 5 C 3.066839 2.747981 2.585935 1.507115 0.000000 6 C 2.793807 3.066566 3.265368 2.484151 1.314286 7 H 1.073474 2.093559 3.469721 4.178836 3.696280 8 H 2.068075 1.075511 2.209568 3.187184 3.189763 9 H 3.667352 3.189920 3.186439 2.209560 1.075514 10 H 2.720271 3.242073 3.326147 2.731826 2.088794 11 H 3.253854 3.695988 4.179272 3.469684 2.093562 12 H 1.072757 2.088779 2.731847 3.324772 3.242405 13 H 3.340178 2.141064 1.082248 2.207647 3.303273 14 H 2.716456 2.133994 1.083042 2.195305 3.285335 15 H 3.702340 3.284154 2.195331 1.083039 2.133922 16 H 4.194634 3.304504 2.207611 1.082251 2.141125 6 7 8 9 10 6 C 0.000000 7 H 3.253216 0.000000 8 H 3.666333 2.416301 0.000000 9 H 2.068097 4.114049 3.281815 0.000000 10 H 1.072748 3.295854 4.069102 3.036125 0.000000 11 H 1.073475 3.376447 4.112596 2.416318 1.820399 12 H 2.721209 1.820411 3.036106 4.070093 2.237674 13 H 4.194264 4.228551 2.410466 3.655561 4.366707 14 H 3.705050 3.773040 3.019208 4.069970 3.441271 15 H 2.715892 4.677977 4.069690 3.019455 2.597877 16 H 3.340070 5.066037 3.658155 2.410843 3.729257 11 12 13 14 15 11 H 0.000000 12 H 3.297859 0.000000 13 H 5.065100 3.729550 0.000000 14 H 4.680647 2.598832 1.746215 0.000000 15 H 3.772573 3.437454 2.877672 2.269221 0.000000 16 H 4.228541 4.365780 2.304019 2.876497 1.746230 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5432563 3.5232806 2.2868376 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 227.5672715991 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= 0.000000 -0.000135 0.000043 Rot= 1.000000 0.000079 0.000001 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.665569875 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= 4.43D-02 4.67D-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 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-05 9.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.78D-10 3.45D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-12 2.65D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014773338 -0.000999979 0.000436880 2 6 -0.001583692 0.000072511 -0.000537452 3 6 0.001603361 0.001233242 -0.000009128 4 6 -0.001601940 0.001247320 0.000001535 5 6 0.001580598 0.000068394 -0.000552328 6 6 0.014775117 -0.001023762 0.000422398 7 1 -0.002180621 -0.000507926 0.000172295 8 1 -0.000238250 -0.000192256 -0.000007709 9 1 0.000237423 -0.000193568 -0.000008730 10 1 0.001102060 0.000184663 -0.000035088 11 1 0.002180511 -0.000511332 0.000172024 12 1 -0.001102081 0.000186843 -0.000033503 13 1 0.000103893 0.000097014 0.000020514 14 1 0.000039061 0.000118520 -0.000034179 15 1 -0.000040190 0.000123411 -0.000032428 16 1 -0.000101911 0.000096905 0.000024901 ------------------------------------------------------------------- Cartesian Forces: Max 0.014775117 RMS 0.003114647 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 = 0.006502298 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 4.35648 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422655 1.192001 0.191141 2 6 0 -1.377306 0.030327 -0.421771 3 6 0 -0.802013 -1.216388 0.201138 4 6 0 0.800072 -1.217168 0.202248 5 6 0 1.377384 0.027932 -0.421966 6 6 0 1.424529 1.190165 0.189771 7 1 0 -1.733197 2.089614 -0.309022 8 1 0 -1.645724 -0.030821 -1.461479 9 1 0 1.645742 -0.034727 -1.461602 10 1 0 1.144244 1.299111 1.219800 11 1 0 1.736489 2.086782 -0.311298 12 1 0 -1.142160 1.299464 1.221278 13 1 0 -1.151194 -2.095118 -0.325554 14 1 0 -1.135604 -1.299816 1.228160 15 1 0 1.132196 -1.299079 1.229866 16 1 0 1.149073 -2.097190 -0.322411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314232 0.000000 3 C 2.487094 1.507739 0.000000 4 C 3.277917 2.585850 1.602086 0.000000 5 C 3.093732 2.754691 2.585800 1.507716 0.000000 6 C 2.847185 3.093458 3.278584 2.487037 1.314242 7 H 1.073456 2.092853 3.472321 4.196863 3.733497 8 H 2.067899 1.075537 2.209460 3.187056 3.197377 9 H 3.694791 3.197545 3.186303 2.209462 1.075539 10 H 2.767414 3.265391 3.339659 2.735969 2.089413 11 H 3.321636 3.733219 4.197322 3.472275 2.092861 12 H 1.073036 2.089405 2.736037 3.338282 3.265754 13 H 3.338535 2.139603 1.082357 2.203817 3.303080 14 H 2.714214 2.133067 1.083060 2.192298 3.286479 15 H 3.716408 3.285243 2.192323 1.083058 2.132985 16 H 4.206697 3.304359 2.203781 1.082361 2.139668 6 7 8 9 10 6 C 0.000000 7 H 3.320999 0.000000 8 H 3.693763 2.414964 0.000000 9 H 2.067929 4.154334 3.291468 0.000000 10 H 1.073028 3.352888 4.091686 3.036534 0.000000 11 H 1.073457 3.469687 4.152893 2.415002 1.820835 12 H 2.768365 1.820846 3.036514 4.092714 2.286405 13 H 4.206303 4.225042 2.407531 3.654951 4.379263 14 H 3.719212 3.769388 3.017405 4.070769 3.457195 15 H 2.713594 4.697009 4.070461 3.017667 2.598238 16 H 3.338399 5.083009 3.657628 2.407943 3.730053 11 12 13 14 15 11 H 0.000000 12 H 3.354889 0.000000 13 H 5.082047 3.730410 0.000000 14 H 4.699776 2.599298 1.745502 0.000000 15 H 3.768874 3.453288 2.875217 2.267800 0.000000 16 H 4.225021 4.378354 2.300270 2.873991 1.745517 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5557176 3.4648549 2.2657903 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 227.1110843940 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= 0.000000 -0.000145 0.000077 Rot= 1.000000 0.000079 0.000001 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724208. 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) = -231.667505381 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=4700553. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 4.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-05 8.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 4.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.78D-10 3.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-12 2.66D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.013011442 -0.001065486 0.000374024 2 6 -0.001910159 0.000109796 -0.000505483 3 6 0.000952694 0.001228406 0.000005688 4 6 -0.000951473 0.001241493 0.000018818 5 6 0.001907547 0.000104564 -0.000518160 6 6 0.013013141 -0.001085891 0.000358905 7 1 -0.001822027 -0.000445446 0.000137789 8 1 -0.000180313 -0.000144333 -0.000032285 9 1 0.000179478 -0.000145749 -0.000033182 10 1 0.001068979 0.000112823 -0.000000409 11 1 0.001821816 -0.000448315 0.000137059 12 1 -0.001068854 0.000114588 0.000001125 13 1 0.000065840 0.000079819 0.000040240 14 1 0.000030511 0.000129577 -0.000015477 15 1 -0.000031821 0.000134484 -0.000013581 16 1 -0.000063918 0.000079670 0.000044928 ------------------------------------------------------------------- Cartesian Forces: Max 0.013013141 RMS 0.002751812 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 = 0.006263865 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 = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 4.64702 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.449373 1.189706 0.192132 2 6 0 -1.381544 0.030271 -0.423002 3 6 0 -0.800333 -1.213712 0.201170 4 6 0 0.798395 -1.214464 0.202311 5 6 0 1.381617 0.027863 -0.423222 6 6 0 1.451250 1.187829 0.190728 7 1 0 -1.777556 2.081511 -0.307114 8 1 0 -1.649685 -0.034003 -1.462627 9 1 0 1.649682 -0.037947 -1.462773 10 1 0 1.170939 1.301262 1.220545 11 1 0 1.780847 2.078610 -0.309419 12 1 0 -1.168851 1.301655 1.222062 13 1 0 -1.149733 -2.093219 -0.324291 14 1 0 -1.134922 -1.296327 1.227954 15 1 0 1.131477 -1.295462 1.229711 16 1 0 1.147662 -2.095296 -0.321023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314260 0.000000 3 C 2.489528 1.508274 0.000000 4 C 3.291291 2.586990 1.598728 0.000000 5 C 3.121384 2.763162 2.586944 1.508250 0.000000 6 C 2.900624 3.121111 3.291980 2.489451 1.314269 7 H 1.073438 2.092330 3.474452 4.214082 3.769791 8 H 2.067805 1.075570 2.209374 3.187256 3.205150 9 H 3.721556 3.205325 3.186487 2.209386 1.075573 10 H 2.817110 3.291176 3.354122 2.739428 2.089952 11 H 3.387628 3.769524 4.214566 3.474394 2.092342 12 H 1.073304 2.089950 2.739543 3.352731 3.291564 13 H 3.336775 2.138384 1.082461 2.201072 3.304014 14 H 2.711487 2.132214 1.083079 2.190059 3.288286 15 H 3.730068 3.286990 2.190084 1.083077 2.132123 16 H 4.218905 3.305347 2.201036 1.082465 2.138454 6 7 8 9 10 6 C 0.000000 7 H 3.386991 0.000000 8 H 3.720519 2.413910 0.000000 9 H 2.067842 4.192089 3.299369 0.000000 10 H 1.073296 3.411181 4.115613 3.036918 0.000000 11 H 1.073439 3.558405 4.190653 2.413968 1.821276 12 H 2.818073 1.821285 3.036897 4.116674 2.339791 13 H 4.218487 4.221709 2.405438 3.654724 4.392555 14 H 3.732982 3.765528 3.016234 4.071553 3.473401 15 H 2.710807 4.714685 4.071219 3.016513 2.597040 16 H 3.336610 5.099296 3.657505 2.405889 3.730091 11 12 13 14 15 11 H 0.000000 12 H 3.413182 0.000000 13 H 5.098301 3.730515 0.000000 14 H 4.717565 2.598210 1.744913 0.000000 15 H 3.764965 3.469377 2.873196 2.266399 0.000000 16 H 4.221676 4.391654 2.297398 2.871910 1.744928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5697328 3.4052044 2.2443314 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 226.6374044871 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= 0.000000 -0.000154 0.000107 Rot= 1.000000 0.000076 0.000001 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.669206551 A.U. after 10 cycles NFock= 10 Conv=0.55D-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= 4.37D-02 4.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-05 8.30D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.72D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.75D-10 3.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-12 2.66D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011429458 -0.001112357 0.000323121 2 6 -0.001984258 0.000137076 -0.000481265 3 6 0.000597204 0.001213690 0.000027807 4 6 -0.000596221 0.001226154 0.000043096 5 6 0.001981974 0.000131162 -0.000491903 6 6 0.011431187 -0.001129569 0.000307270 7 1 -0.001522045 -0.000385317 0.000108350 8 1 -0.000122348 -0.000104906 -0.000049660 9 1 0.000121506 -0.000106400 -0.000050424 10 1 0.001019279 0.000051799 0.000023671 11 1 0.001521811 -0.000387753 0.000107188 12 1 -0.001019030 0.000053134 0.000025197 13 1 0.000046997 0.000068352 0.000053929 14 1 0.000027765 0.000135907 -0.000003654 15 1 -0.000029257 0.000140834 -0.000001615 16 1 -0.000045106 0.000068194 0.000058893 ------------------------------------------------------------------- Cartesian Forces: Max 0.011431187 RMS 0.002429157 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 = 0.006011074 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 4.93758 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.476070 1.187050 0.193128 2 6 0 -1.386307 0.030277 -0.424360 3 6 0 -0.799103 -1.210728 0.201269 4 6 0 0.797167 -1.211450 0.202451 5 6 0 1.386373 0.027854 -0.424604 6 6 0 1.477952 1.185135 0.191683 7 1 0 -1.819769 2.073381 -0.305390 8 1 0 -1.652426 -0.036606 -1.464379 9 1 0 1.652398 -0.040596 -1.464548 10 1 0 1.199791 1.302154 1.221943 11 1 0 1.823058 2.070410 -0.307739 12 1 0 -1.197695 1.302579 1.223506 13 1 0 -1.148494 -2.091351 -0.322530 14 1 0 -1.134196 -1.292225 1.227999 15 1 0 1.130704 -1.291213 1.229821 16 1 0 1.146480 -2.093436 -0.319112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314334 0.000000 3 C 2.491524 1.508746 0.000000 4 C 3.304617 2.588887 1.596271 0.000000 5 C 3.149430 2.772681 2.588844 1.508720 0.000000 6 C 2.954023 3.149157 3.305334 2.491426 1.314342 7 H 1.073421 2.091964 3.476181 4.230410 3.804963 8 H 2.067793 1.075608 2.209322 3.187332 3.212411 9 H 3.747308 3.212591 3.186536 2.209344 1.075610 10 H 2.869136 3.319019 3.369263 2.742202 2.090400 11 H 3.451875 3.804703 4.230921 3.476112 2.091982 12 H 1.073554 2.090404 2.742364 3.367843 3.319427 13 H 3.334835 2.137342 1.082560 2.198961 3.305602 14 H 2.708254 2.131399 1.083099 2.188250 3.290437 15 H 3.743233 3.289072 2.188276 1.083096 2.131297 16 H 4.231046 3.307000 2.198923 1.082565 2.137416 6 7 8 9 10 6 C 0.000000 7 H 3.451236 0.000000 8 H 3.746260 2.413152 0.000000 9 H 2.067837 4.227113 3.304826 0.000000 10 H 1.073546 3.470632 4.140501 3.037279 0.000000 11 H 1.073421 3.642829 4.225675 2.413230 1.821704 12 H 2.870111 1.821712 3.037256 4.141591 2.397486 13 H 4.230603 4.218518 2.404109 3.654421 4.406327 14 H 3.746276 3.761462 3.015632 4.072037 3.489747 15 H 2.707510 4.731031 4.071678 3.015929 2.594299 16 H 3.334638 5.114801 3.657330 2.404605 3.729306 11 12 13 14 15 11 H 0.000000 12 H 3.472639 0.000000 13 H 5.113766 3.729800 0.000000 14 H 4.734043 2.595585 1.744404 0.000000 15 H 3.760845 3.485576 2.871369 2.264902 0.000000 16 H 4.218472 4.405422 2.294978 2.870013 1.744420 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5853378 3.3454667 2.2229124 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 226.1614150593 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= 0.000000 -0.000159 0.000133 Rot= 1.000000 0.000072 0.000001 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.670701746 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= 4.35D-02 4.43D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-05 7.79D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 4.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.69D-10 3.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-12 2.65D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 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 -0.010025862 -0.001140617 0.000279701 2 6 -0.001879100 0.000167260 -0.000461899 3 6 0.000391067 0.001177705 0.000055604 4 6 -0.000390425 0.001189877 0.000072957 5 6 0.001877075 0.000160993 -0.000470726 6 6 0.010027730 -0.001154860 0.000262993 7 1 -0.001273441 -0.000331747 0.000083175 8 1 -0.000062850 -0.000070444 -0.000061558 9 1 0.000062022 -0.000072009 -0.000062187 10 1 0.000962990 0.000002012 0.000038869 11 1 0.001273246 -0.000333844 0.000081624 12 1 -0.000962646 0.000002926 0.000040433 13 1 0.000035983 0.000060385 0.000062695 14 1 0.000025787 0.000138569 0.000004089 15 1 -0.000027485 0.000143553 0.000006278 16 1 -0.000034091 0.000060242 0.000067953 ------------------------------------------------------------------- Cartesian Forces: Max 0.010027730 RMS 0.002140558 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 = 0.000000494 at pt 68 Maximum DWI gradient std dev = 0.005877232 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 = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 5.22816 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502726 1.184026 0.194130 2 6 0 -1.391245 0.030375 -0.425866 3 6 0 -0.798167 -1.207468 0.201466 4 6 0 0.796232 -1.208155 0.202701 5 6 0 1.391305 0.027934 -0.426132 6 6 0 1.504614 1.182075 0.192636 7 1 0 -1.859973 2.065250 -0.303880 8 1 0 -1.653500 -0.038547 -1.466774 9 1 0 1.653445 -0.042591 -1.466964 10 1 0 1.230763 1.301760 1.223983 11 1 0 1.863260 2.062213 -0.306290 12 1 0 -1.228654 1.302208 1.225599 13 1 0 -1.147399 -2.089473 -0.320308 14 1 0 -1.133442 -1.287525 1.228270 15 1 0 1.129889 -1.286343 1.230172 16 1 0 1.145451 -2.091566 -0.316709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314433 0.000000 3 C 2.493131 1.509153 0.000000 4 C 3.317801 2.591159 1.594399 0.000000 5 C 3.177528 2.782550 2.591116 1.509125 0.000000 6 C 3.007341 3.177256 3.318553 2.493011 1.314441 7 H 1.073404 2.091723 3.477570 4.245848 3.838803 8 H 2.067854 1.075648 2.209298 3.186897 3.218414 9 H 3.771636 3.218594 3.186063 2.209329 1.075650 10 H 2.923426 3.348634 3.385015 2.744359 2.090763 11 H 3.514469 3.838549 4.246389 3.477488 2.091745 12 H 1.073783 2.090773 2.744566 3.383549 3.349056 13 H 3.332671 2.136436 1.082656 2.197262 3.307511 14 H 2.704510 2.130607 1.083117 2.186717 3.292692 15 H 3.755897 3.291249 2.186745 1.083115 2.130494 16 H 4.243029 3.308984 2.197222 1.082661 2.136515 6 7 8 9 10 6 C 0.000000 7 H 3.513826 0.000000 8 H 3.770576 2.412658 0.000000 9 H 2.067905 4.259092 3.306947 0.000000 10 H 1.073776 3.531279 4.166002 3.037621 0.000000 11 H 1.073405 3.723234 4.257642 2.412755 1.822108 12 H 2.924414 1.822115 3.037596 4.167119 2.459418 13 H 4.242559 4.215419 2.403501 3.653665 4.420515 14 H 3.759095 3.757184 3.015571 4.071963 3.506263 15 H 2.703698 4.746131 4.071580 3.015887 2.590075 16 H 3.332439 5.129509 3.656729 2.404047 3.727690 11 12 13 14 15 11 H 0.000000 12 H 3.533302 0.000000 13 H 5.128426 3.728261 0.000000 14 H 4.749298 2.591483 1.743964 0.000000 15 H 3.756511 3.501905 2.869677 2.263332 0.000000 16 H 4.215357 4.419592 2.292854 2.868239 1.743980 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6024685 3.2864527 2.2018507 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 225.6932143503 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= 0.000000 -0.000159 0.000153 Rot= 1.000000 0.000066 0.000001 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.672016077 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= 4.32D-02 4.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 7.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 4.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.58D-10 3.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 2.61D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.37D-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 -0.008791974 -0.001153310 0.000240473 2 6 -0.001660681 0.000205292 -0.000444176 3 6 0.000264576 0.001119292 0.000087166 4 6 -0.000264406 0.001131480 0.000106595 5 6 0.001658910 0.000198884 -0.000451446 6 6 0.008794075 -0.001164823 0.000222761 7 1 -0.001067041 -0.000284832 0.000060985 8 1 -0.000002150 -0.000038768 -0.000068568 9 1 0.000001372 -0.000040411 -0.000069060 10 1 0.000906984 -0.000038312 0.000046375 11 1 0.001066930 -0.000286675 0.000059086 12 1 -0.000906581 -0.000037802 0.000048016 13 1 0.000028086 0.000054424 0.000067645 14 1 0.000023070 0.000138076 0.000009283 15 1 -0.000025006 0.000143171 0.000011630 16 1 -0.000026164 0.000054314 0.000073235 ------------------------------------------------------------------- Cartesian Forces: Max 0.008794075 RMS 0.001883501 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 = 0.005954120 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 = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 5.51874 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529323 1.180628 0.195131 2 6 0 -1.396032 0.030605 -0.427532 3 6 0 -0.797431 -1.203979 0.201794 4 6 0 0.795496 -1.204626 0.203095 5 6 0 1.396086 0.028143 -0.427819 6 6 0 1.531219 1.178644 0.193578 7 1 0 -1.898242 2.057146 -0.302642 8 1 0 -1.652400 -0.039695 -1.469859 9 1 0 1.652317 -0.043805 -1.470069 10 1 0 1.263920 1.300050 1.226659 11 1 0 1.901530 2.054040 -0.305135 12 1 0 -1.261796 1.300508 1.228338 13 1 0 -1.146432 -2.087556 -0.317665 14 1 0 -1.132700 -1.282255 1.228754 15 1 0 1.129069 -1.280875 1.230756 16 1 0 1.144562 -2.089659 -0.313848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314545 0.000000 3 C 2.494406 1.509494 0.000000 4 C 3.330808 2.593507 1.592928 0.000000 5 C 3.205356 2.792119 2.593464 1.509463 0.000000 6 C 3.060543 3.205085 3.331603 2.494265 1.314553 7 H 1.073388 2.091573 3.478674 4.260416 3.871061 8 H 2.067977 1.075692 2.209288 3.185597 3.222377 9 H 3.794070 3.222554 3.184713 2.209327 1.075694 10 H 2.980020 3.379820 3.401424 2.745999 2.091056 11 H 3.575454 3.870812 4.260993 3.478580 2.091599 12 H 1.073992 2.091071 2.746249 3.399892 3.380252 13 H 3.330254 2.135645 1.082750 2.195869 3.309488 14 H 2.700274 2.129842 1.083134 2.185393 3.294865 15 H 3.768098 3.293332 2.185424 1.083131 2.129717 16 H 4.254821 3.311052 2.195826 1.082756 2.135729 6 7 8 9 10 6 C 0.000000 7 H 3.574801 0.000000 8 H 3.792994 2.412380 0.000000 9 H 2.068035 4.287581 3.304719 0.000000 10 H 1.073986 3.593219 4.191784 3.037951 0.000000 11 H 1.073388 3.799774 4.286109 2.412496 1.822482 12 H 2.981025 1.822488 3.037924 4.192926 2.525716 13 H 4.254321 4.212362 2.403599 3.652116 4.435156 14 H 3.771483 3.752709 3.016049 4.071084 3.523080 15 H 2.699389 4.760074 4.070678 3.016386 2.584449 16 H 3.329984 5.143420 3.655367 2.404201 3.725257 11 12 13 14 15 11 H 0.000000 12 H 3.595272 0.000000 13 H 5.142281 3.725911 0.000000 14 H 4.763427 2.585988 1.743591 0.000000 15 H 3.751975 3.518491 2.868143 2.261771 0.000000 16 H 4.212282 4.434200 2.290998 2.866609 1.743609 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6210008 3.2287773 2.1813853 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 225.2399395953 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= 0.000000 -0.000154 0.000167 Rot= 1.000000 0.000058 0.000001 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.673172619 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= 4.29D-02 4.35D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-05 6.67D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 4.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.43D-10 3.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-12 2.56D-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= 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 -0.007715491 -0.001155281 0.000203539 2 6 -0.001381076 0.000251213 -0.000425678 3 6 0.000184052 0.001043884 0.000120193 4 6 -0.000184480 0.001056373 0.000141774 5 6 0.001379600 0.000244764 -0.000431638 6 6 0.007717884 -0.001164297 0.000184649 7 1 -0.000895062 -0.000243616 0.000041017 8 1 0.000058215 -0.000008793 -0.000070145 9 1 -0.000058896 -0.000010533 -0.000070507 10 1 0.000855112 -0.000071491 0.000046460 11 1 0.000895072 -0.000245281 0.000038802 12 1 -0.000854698 -0.000071369 0.000048208 13 1 0.000021644 0.000049661 0.000069662 14 1 0.000019501 0.000134947 0.000012754 15 1 -0.000021710 0.000140218 0.000015267 16 1 -0.000019665 0.000049602 0.000075641 ------------------------------------------------------------------- Cartesian Forces: Max 0.007717884 RMS 0.001656700 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 = 0.006365311 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 5.80931 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.555834 1.176854 0.196117 2 6 0 -1.400373 0.031016 -0.429361 3 6 0 -0.796837 -1.200318 0.202284 4 6 0 0.794898 -1.200918 0.203667 5 6 0 1.400421 0.028530 -0.429667 6 6 0 1.557740 1.174842 0.194492 7 1 0 -1.934578 2.049099 -0.301748 8 1 0 -1.648612 -0.039892 -1.473663 9 1 0 1.648503 -0.044081 -1.473892 10 1 0 1.299368 1.296978 1.229952 11 1 0 1.937874 2.045926 -0.304348 12 1 0 -1.297226 1.297430 1.231707 13 1 0 -1.145602 -2.085583 -0.314647 14 1 0 -1.132025 -1.276466 1.229444 15 1 0 1.128293 -1.274853 1.231569 16 1 0 1.143824 -2.087697 -0.310566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314661 0.000000 3 C 2.495408 1.509773 0.000000 4 C 3.343620 2.595689 1.591736 0.000000 5 C 3.232599 2.800795 2.595645 1.509739 0.000000 6 C 3.113576 3.232331 3.344470 2.495245 1.314669 7 H 1.073373 2.091487 3.479543 4.274119 3.901446 8 H 2.068150 1.075741 2.209278 3.183105 3.223540 9 H 3.814104 3.223714 3.182159 2.209325 1.075742 10 H 3.038984 3.412415 3.418576 2.747222 2.091294 11 H 3.634797 3.901203 4.274742 3.479434 2.091518 12 H 1.074181 2.091313 2.747517 3.416956 3.412854 13 H 3.327561 2.134961 1.082842 2.194726 3.311334 14 H 2.695581 2.129121 1.083147 2.184253 3.296809 15 H 3.779889 3.295168 2.184287 1.083144 2.128983 16 H 4.266400 3.313004 2.194680 1.082849 2.135051 6 7 8 9 10 6 C 0.000000 7 H 3.634125 0.000000 8 H 3.813006 2.412270 0.000000 9 H 2.068215 4.312052 3.297118 0.000000 10 H 1.074175 3.656528 4.217504 3.038274 0.000000 11 H 1.073373 3.872454 4.310547 2.412405 1.822824 12 H 3.040012 1.822830 3.038245 4.218677 2.596594 13 H 4.265870 4.209304 2.404411 3.649466 4.450323 14 H 3.783501 3.748070 3.017079 4.069169 3.540379 15 H 2.694617 4.772934 4.068736 3.017439 2.577515 16 H 3.327247 5.156522 3.652944 2.405077 3.722017 11 12 13 14 15 11 H 0.000000 12 H 3.658631 0.000000 13 H 5.155317 3.722765 0.000000 14 H 4.776514 2.579194 1.743293 0.000000 15 H 3.747270 3.535503 2.866821 2.260320 0.000000 16 H 4.209203 4.449316 2.289430 2.865172 1.743312 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6407936 3.1729390 2.1617129 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 224.8072299370 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= 0.000000 -0.000145 0.000173 Rot= 1.000000 0.000048 0.000001 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.674193028 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= 4.26D-02 4.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-05 6.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-07 4.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-10 3.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.88D-12 2.49D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006783204 -0.001151260 0.000168144 2 6 -0.001079284 0.000302945 -0.000405245 3 6 0.000131943 0.000959044 0.000152368 4 6 -0.000133073 0.000972079 0.000176222 5 6 0.001078182 0.000296446 -0.000410114 6 6 0.006785902 -0.001157995 0.000147869 7 1 -0.000751682 -0.000207303 0.000023241 8 1 0.000116089 0.000019842 -0.000065048 9 1 -0.000116619 0.000017971 -0.000065303 10 1 0.000808941 -0.000099557 0.000038665 11 1 0.000751839 -0.000208859 0.000020729 12 1 -0.000808573 -0.000099814 0.000040537 13 1 0.000016158 0.000045668 0.000069449 14 1 0.000015360 0.000129801 0.000014960 15 1 -0.000017882 0.000135316 0.000017648 16 1 -0.000014099 0.000045675 0.000075879 ------------------------------------------------------------------- Cartesian Forces: Max 0.006785902 RMS 0.001459217 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 = 0.007326359 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 = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 6.09987 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.582208 1.172703 0.197064 2 6 0 -1.404012 0.031657 -0.431343 3 6 0 -0.796343 -1.196542 0.202961 4 6 0 0.794396 -1.197085 0.204447 5 6 0 1.404055 0.029143 -0.431666 6 6 0 1.584127 1.170668 0.195352 7 1 0 -1.968933 2.041155 -0.301266 8 1 0 -1.641692 -0.038971 -1.478175 9 1 0 1.641563 -0.043258 -1.478418 10 1 0 1.337181 1.292487 1.233811 11 1 0 1.972245 2.037910 -0.304001 12 1 0 -1.335023 1.292914 1.235659 13 1 0 -1.144923 -2.083538 -0.311312 14 1 0 -1.131469 -1.270229 1.230330 15 1 0 1.127607 -1.268339 1.232608 16 1 0 1.143254 -2.085666 -0.306911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314776 0.000000 3 C 2.496185 1.509992 0.000000 4 C 3.356218 2.597506 1.590740 0.000000 5 C 3.258956 2.808068 2.597461 1.509954 0.000000 6 C 3.166335 3.258691 3.357138 2.495999 1.314784 7 H 1.073359 2.091444 3.480214 4.286949 3.929662 8 H 2.068361 1.075796 2.209254 3.179147 3.221242 9 H 3.831253 3.221414 3.178126 2.209309 1.075798 10 H 3.100326 3.446240 3.436545 2.748122 2.091488 11 H 3.692395 3.929425 4.287630 3.480093 2.091479 12 H 1.074351 2.091513 2.748461 3.434810 3.446685 13 H 3.324570 2.134381 1.082934 2.193801 3.312883 14 H 2.690486 2.128460 1.083156 2.183287 3.298406 15 H 3.791323 3.296637 2.183325 1.083153 2.128307 16 H 4.277744 3.314680 2.193751 1.082943 2.134478 6 7 8 9 10 6 C 0.000000 7 H 3.691694 0.000000 8 H 3.830121 2.412286 0.000000 9 H 2.068435 4.331991 3.283258 0.000000 10 H 1.074346 3.721203 4.242797 3.038593 0.000000 11 H 1.073358 3.941180 4.330434 2.412441 1.823136 12 H 3.101389 1.823142 3.038562 4.244012 2.672204 13 H 4.277181 4.206208 2.405952 3.645460 4.466071 14 H 3.795209 3.743313 3.018662 4.066015 3.558336 15 H 2.689436 4.784775 4.065551 3.019046 2.569388 16 H 3.324206 5.168790 3.649211 2.406693 3.717977 11 12 13 14 15 11 H 0.000000 12 H 3.723384 0.000000 13 H 5.167507 3.718829 0.000000 14 H 4.788632 2.571218 1.743076 0.000000 15 H 3.742441 3.553107 2.865768 2.259077 0.000000 16 H 4.206081 4.464995 2.288182 2.863985 1.743097 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6617183 3.1193518 2.1429978 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 224.3998626986 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= 0.000000 -0.000131 0.000173 Rot= 1.000000 0.000036 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.675097698 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= 4.23D-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= 1.32D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-05 5.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.98D-10 3.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-12 2.43D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.52D-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 -0.005982223 -0.001144501 0.000134184 2 6 -0.000783833 0.000357602 -0.000382559 3 6 0.000098379 0.000871744 0.000181445 4 6 -0.000100283 0.000885528 0.000207737 5 6 0.000783222 0.000350933 -0.000386517 6 6 0.005985185 -0.001149149 0.000112273 7 1 -0.000632739 -0.000175586 0.000008150 8 1 0.000169016 0.000046983 -0.000051970 9 1 -0.000169330 0.000044934 -0.000052164 10 1 0.000768333 -0.000123858 0.000022400 11 1 0.000633062 -0.000177097 0.000005344 12 1 -0.000768079 -0.000124497 0.000024385 13 1 0.000011517 0.000042258 0.000067563 14 1 0.000010969 0.000123269 0.000016170 15 1 -0.000013844 0.000129094 0.000019044 16 1 -0.000009354 0.000042344 0.000074513 ------------------------------------------------------------------- Cartesian Forces: Max 0.005985185 RMS 0.001289979 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 = 0.009126455 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 = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 6.39041 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.608371 1.168181 0.197943 2 6 0 -1.406754 0.032570 -0.433448 3 6 0 -0.795915 -1.192706 0.203840 4 6 0 0.793957 -1.193183 0.205454 5 6 0 1.406794 0.030025 -0.433787 6 6 0 1.610305 1.166129 0.196124 7 1 0 -2.001258 2.033357 -0.301240 8 1 0 -1.631356 -0.036792 -1.483313 9 1 0 1.631217 -0.041201 -1.483568 10 1 0 1.377335 1.286536 1.238128 11 1 0 2.004598 2.030038 -0.304143 12 1 0 -1.375166 1.286913 1.240092 13 1 0 -1.144404 -2.081410 -0.307734 14 1 0 -1.131077 -1.263635 1.231397 15 1 0 1.127051 -1.261417 1.233863 16 1 0 1.142866 -2.083553 -0.302947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314883 0.000000 3 C 2.496779 1.510152 0.000000 4 C 3.368572 2.598806 1.589873 0.000000 5 C 3.284159 2.813549 2.598762 1.510111 0.000000 6 C 3.218677 3.283895 3.369578 2.496571 1.314891 7 H 1.073347 2.091426 3.480724 4.298898 3.955468 8 H 2.068601 1.075859 2.209204 3.173534 3.215015 9 H 3.845128 3.215192 3.172424 2.209267 1.075861 10 H 3.163927 3.481056 3.455345 2.748773 2.091648 11 H 3.748124 3.955240 4.299651 3.480588 2.091466 12 H 1.074503 2.091677 2.749156 3.453468 3.481514 13 H 3.321267 2.133903 1.083027 2.193069 3.314009 14 H 2.685063 2.127875 1.083162 2.182494 3.299573 15 H 3.802448 3.297650 2.182537 1.083158 2.127706 16 H 4.288819 3.315956 2.193014 1.083036 2.134007 6 7 8 9 10 6 C 0.000000 7 H 3.747378 0.000000 8 H 3.843943 2.412393 0.000000 9 H 2.068683 4.347018 3.262575 0.000000 10 H 1.074498 3.787121 4.267278 3.038909 0.000000 11 H 1.073346 4.005859 4.345387 2.412568 1.823419 12 H 3.165042 1.823424 3.038875 4.268553 2.752501 13 H 4.288217 4.203041 2.408230 3.639932 4.482401 14 H 3.806668 3.738495 3.020774 4.061483 3.577086 15 H 2.683918 4.795664 4.060980 3.021182 2.560220 16 H 3.320844 5.180199 3.644009 2.409057 3.713137 11 12 13 14 15 11 H 0.000000 12 H 3.789420 0.000000 13 H 5.178825 3.714110 0.000000 14 H 4.799856 2.562215 1.742946 0.000000 15 H 3.737543 3.571430 2.865033 2.258130 0.000000 16 H 4.202881 4.481238 2.287275 2.863092 1.742969 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6836780 3.0683335 2.1253607 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 224.0216972016 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= 0.000000 -0.000115 0.000167 Rot= 1.000000 0.000022 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.675905517 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= 4.20D-02 4.25D-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= 1.23D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-05 5.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 4.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-10 3.11D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-12 2.46D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005299899 -0.001136372 0.000101729 2 6 -0.000515179 0.000411964 -0.000357351 3 6 0.000077124 0.000787393 0.000205390 4 6 -0.000079844 0.000802081 0.000234328 5 6 0.000515211 0.000404898 -0.000360546 6 6 0.005303031 -0.001139098 0.000077879 7 1 -0.000534886 -0.000148484 -0.000003694 8 1 0.000214664 0.000072125 -0.000030409 9 1 -0.000214685 0.000069834 -0.000030626 10 1 0.000732205 -0.000145005 -0.000002218 11 1 0.000535385 -0.000150006 -0.000006816 12 1 -0.000732148 -0.000146047 -0.000000169 13 1 0.000007735 0.000039337 0.000064392 14 1 0.000006640 0.000115837 0.000016547 15 1 -0.000009907 0.000122034 0.000019627 16 1 -0.000005446 0.000039509 0.000071936 ------------------------------------------------------------------- Cartesian Forces: Max 0.005303031 RMS 0.001147360 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 = 0.000000307 at pt 70 Maximum DWI gradient std dev = 0.012033510 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 = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 6.68094 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.634245 1.163303 0.198717 2 6 0 -1.408485 0.033787 -0.435630 3 6 0 -0.795530 -1.188859 0.204921 4 6 0 0.793554 -1.189256 0.206690 5 6 0 1.408525 0.031205 -0.435984 6 6 0 1.636197 1.161241 0.196770 7 1 0 -2.031558 2.025742 -0.301679 8 1 0 -1.617544 -0.033264 -1.488921 9 1 0 1.617411 -0.037824 -1.489182 10 1 0 1.419673 1.279119 1.242739 11 1 0 2.034941 2.022341 -0.304791 12 1 0 -1.417503 1.279415 1.244844 13 1 0 -1.144044 -2.079186 -0.304004 14 1 0 -1.130884 -1.256799 1.232619 15 1 0 1.126653 -1.254194 1.235312 16 1 0 1.142661 -2.081347 -0.298753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314979 0.000000 3 C 2.497227 1.510259 0.000000 4 C 3.380652 2.599498 1.589085 0.000000 5 C 3.308012 2.817011 2.599456 1.510214 0.000000 6 C 3.270443 3.307744 3.381764 2.496995 1.314988 7 H 1.073338 2.091422 3.481101 4.309978 3.978742 8 H 2.068857 1.075928 2.209119 3.166198 3.204673 9 H 3.855513 3.204863 3.164988 2.209190 1.075930 10 H 3.229522 3.516569 3.474925 2.749236 2.091775 11 H 3.801893 3.978523 4.310821 3.480950 2.091466 12 H 1.074636 2.091809 2.749667 3.472877 3.517051 13 H 3.317643 2.133520 1.083121 2.192504 3.314631 14 H 2.679406 2.127377 1.083163 2.181870 3.300271 15 H 3.813316 3.298161 2.181917 1.083160 2.127189 16 H 4.299586 3.316756 2.192443 1.083132 2.133633 6 7 8 9 10 6 C 0.000000 7 H 3.801084 0.000000 8 H 3.854247 2.412562 0.000000 9 H 2.068947 4.357000 3.234959 0.000000 10 H 1.074630 3.854046 4.290571 3.039216 0.000000 11 H 1.073337 4.066501 4.355263 2.412757 1.823673 12 H 3.230713 1.823678 3.039180 4.291937 2.837177 13 H 4.298940 4.199776 2.411229 3.632828 4.499253 14 H 3.817936 3.733678 3.023352 4.055518 3.596710 15 H 2.678158 4.805686 4.054964 3.023784 2.550214 16 H 3.317152 5.190747 3.637290 2.412155 3.707515 11 12 13 14 15 11 H 0.000000 12 H 3.856511 0.000000 13 H 5.189265 3.708627 0.000000 14 H 4.810284 2.552387 1.742902 0.000000 15 H 3.732638 3.590542 2.864642 2.257540 0.000000 16 H 4.199578 4.497983 2.286713 2.862515 1.742927 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7066202 3.0200689 2.1088568 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 223.6751880862 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= 0.000000 -0.000099 0.000156 Rot= 1.000000 0.000005 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.676633330 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= 4.16D-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= 1.13D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 5.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 4.51D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.39D-10 3.14D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.48D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004723172 -0.001126785 0.000070783 2 6 -0.000286650 0.000462954 -0.000329071 3 6 0.000064022 0.000709577 0.000222597 4 6 -0.000067581 0.000725283 0.000254440 5 6 0.000287517 0.000455154 -0.000331618 6 6 0.004726322 -0.001127717 0.000044644 7 1 -0.000455330 -0.000126067 -0.000012007 8 1 0.000250885 0.000094503 -0.000001247 9 1 -0.000250526 0.000091886 -0.000001624 10 1 0.000698803 -0.000162944 -0.000033867 11 1 0.000456010 -0.000127648 -0.000015486 12 1 -0.000699038 -0.000164428 -0.000031850 13 1 0.000004821 0.000036858 0.000060163 14 1 0.000002589 0.000107816 0.000016224 15 1 -0.000006291 0.000114442 0.000019539 16 1 -0.000002380 0.000037116 0.000068379 ------------------------------------------------------------------- Cartesian Forces: Max 0.004726322 RMS 0.001028876 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 = 0.000000272 at pt 71 Maximum DWI gradient std dev = 0.016178602 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 = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 6.97146 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.659768 1.158092 0.199348 2 6 0 -1.409190 0.035326 -0.437827 3 6 0 -0.795168 -1.185037 0.206187 4 6 0 0.793168 -1.185342 0.208143 5 6 0 1.409236 0.032698 -0.438193 6 6 0 1.661738 1.156028 0.197247 7 1 0 -2.059934 2.018324 -0.302557 8 1 0 -1.600459 -0.028366 -1.494773 9 1 0 1.600358 -0.033118 -1.495036 10 1 0 1.463908 1.270290 1.247426 11 1 0 2.063376 2.014834 -0.305923 12 1 0 -1.461755 1.270467 1.249703 13 1 0 -1.143830 -2.076851 -0.300231 14 1 0 -1.130909 -1.249851 1.233958 15 1 0 1.126424 -1.246789 1.236926 16 1 0 1.142630 -2.079033 -0.294424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315061 0.000000 3 C 2.497565 1.510318 0.000000 4 C 3.392440 2.599555 1.588337 0.000000 5 C 3.330429 2.818427 2.599519 1.510269 0.000000 6 C 3.321507 3.330148 3.393678 2.497307 1.315070 7 H 1.073332 2.091423 3.481375 4.320241 3.999531 8 H 2.069117 1.076000 2.208992 3.157208 3.190353 9 H 3.862427 3.190573 3.155887 2.209072 1.076001 10 H 3.296727 3.552450 3.495173 2.749568 2.091873 11 H 3.853714 3.999320 4.321192 3.481209 2.091472 12 H 1.074748 2.091912 2.750048 3.492924 3.552978 13 H 3.313702 2.133223 1.083216 2.192075 3.314722 14 H 2.673630 2.126967 1.083161 2.181405 3.300509 15 H 3.823988 3.298175 2.181457 1.083158 2.126757 16 H 4.310015 3.317057 2.192009 1.083228 2.133345 6 7 8 9 10 6 C 0.000000 7 H 3.852817 0.000000 8 H 3.861042 2.412765 0.000000 9 H 2.069217 4.362128 3.200821 0.000000 10 H 1.074741 3.921666 4.312367 3.039505 0.000000 11 H 1.073332 4.123313 4.360243 2.412982 1.823897 12 H 3.298025 1.823902 3.039466 4.313869 2.925664 13 H 4.309316 4.196392 2.414898 3.624221 4.516513 14 H 3.829086 3.728932 3.026298 4.048169 3.617232 15 H 2.672269 4.814961 4.047546 3.026753 2.539624 16 H 3.313131 5.200464 3.629134 2.415938 3.701147 11 12 13 14 15 11 H 0.000000 12 H 3.924360 0.000000 13 H 5.198855 3.702419 0.000000 14 H 4.820048 2.541990 1.742938 0.000000 15 H 3.727794 3.610459 2.864596 2.257337 0.000000 16 H 4.196148 4.515119 2.286469 2.862250 1.742965 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7305469 2.9745695 2.0934548 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 223.3608344609 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= 0.000000 -0.000083 0.000140 Rot= 1.000000 -0.000013 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.677295338 A.U. after 10 cycles NFock= 10 Conv=0.29D-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= 4.13D-02 4.07D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-05 5.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-10 3.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.16D-12 2.48D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004238046 -0.001114786 0.000041148 2 6 -0.000105425 0.000507874 -0.000296874 3 6 0.000056093 0.000640187 0.000232097 4 6 -0.000060501 0.000656999 0.000267166 5 6 0.000107353 0.000498901 -0.000298880 6 6 0.004241016 -0.001114008 0.000012320 7 1 -0.000391488 -0.000108216 -0.000016991 8 1 0.000276074 0.000113320 0.000033003 9 1 -0.000275239 0.000110274 0.000032274 10 1 0.000666146 -0.000177246 -0.000069769 11 1 0.000392351 -0.000109897 -0.000020891 12 1 -0.000666775 -0.000179229 -0.000067937 13 1 0.000002757 0.000034811 0.000055045 14 1 -0.000001008 0.000099380 0.000015336 15 1 -0.000003172 0.000106495 0.000018935 16 1 -0.000000134 0.000035141 0.000064017 ------------------------------------------------------------------- Cartesian Forces: Max 0.004241016 RMS 0.000931139 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 = 0.000000244 at pt 72 Maximum DWI gradient std dev = 0.021264309 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 = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 7.26200 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.684914 1.152576 0.199805 2 6 0 -1.408948 0.037186 -0.439966 3 6 0 -0.794817 -1.181262 0.207604 4 6 0 0.792784 -1.181459 0.209785 5 6 0 1.409008 0.034502 -0.440343 6 6 0 1.686902 1.150520 0.197518 7 1 0 -2.086601 2.011090 -0.303820 8 1 0 -1.580534 -0.022150 -1.500608 9 1 0 1.580502 -0.027146 -1.500869 10 1 0 1.509665 1.260158 1.251949 11 1 0 2.090121 2.007498 -0.307493 12 1 0 -1.507558 1.260168 1.254435 13 1 0 -1.143733 -2.074389 -0.296527 14 1 0 -1.131154 -1.242927 1.235369 15 1 0 1.126359 -1.239327 1.238667 16 1 0 1.142748 -2.076599 -0.290059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315128 0.000000 3 C 2.497827 1.510337 0.000000 4 C 3.403940 2.599018 1.587602 0.000000 5 C 3.351453 2.817957 2.598992 1.510284 0.000000 6 C 3.371817 3.351146 3.405324 2.497543 1.315138 7 H 1.073329 2.091422 3.481576 4.329782 4.018062 8 H 2.069368 1.076069 2.208818 3.146757 3.172496 9 H 3.866133 3.172769 3.145314 2.208908 1.076070 10 H 3.365103 3.588390 3.515939 2.749821 2.091941 11 H 3.903734 4.017856 4.330864 3.481394 2.091478 12 H 1.074837 2.091986 2.750353 3.513461 3.588996 13 H 3.309460 2.132993 1.083312 2.191752 3.314301 14 H 2.667861 2.126642 1.083156 2.181086 3.300342 15 H 3.834540 3.297738 2.181142 1.083153 2.126407 16 H 4.320095 3.316883 2.191678 1.083326 2.133126 6 7 8 9 10 6 C 0.000000 7 H 3.902722 0.000000 8 H 3.864572 2.412980 0.000000 9 H 2.069477 4.362909 3.161040 0.000000 10 H 1.074830 3.989667 4.332461 3.039766 0.000000 11 H 1.073329 4.176725 4.360815 2.413220 1.824091 12 H 3.366551 1.824097 3.039725 4.334165 3.017224 13 H 4.319330 4.192874 2.419150 3.614292 4.534039 14 H 3.840203 3.724326 3.029490 4.039579 3.638631 15 H 2.666377 4.823649 4.038863 3.029965 2.528740 16 H 3.308796 5.209423 3.619731 2.420320 3.694099 11 12 13 14 15 11 H 0.000000 12 H 3.992670 0.000000 13 H 5.207661 3.695555 0.000000 14 H 4.829317 2.531310 1.743041 0.000000 15 H 3.723080 3.631149 2.864868 2.257518 0.000000 16 H 4.192573 4.532505 2.286492 2.862267 1.743071 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7555172 2.9316623 2.0790335 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 223.0769495387 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= 0.000000 -0.000071 0.000122 Rot= 1.000000 -0.000031 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.677902710 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= 4.10D-02 4.00D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-05 5.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 4.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.72D-10 3.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-12 2.46D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.93D-15 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003829674 -0.001099399 0.000012639 2 6 0.000026622 0.000544822 -0.000260087 3 6 0.000051168 0.000579806 0.000233707 4 6 -0.000056425 0.000597800 0.000272413 5 6 -0.000023375 0.000534134 -0.000261665 6 6 0.003832227 -0.001096937 -0.000019328 7 1 -0.000340913 -0.000094486 -0.000019294 8 1 0.000289421 0.000127973 0.000068830 9 1 -0.000288016 0.000124371 0.000067506 10 1 0.000632429 -0.000187448 -0.000106367 11 1 0.000341955 -0.000096308 -0.000023697 12 1 -0.000633554 -0.000190010 -0.000104921 13 1 0.000001478 0.000033173 0.000049204 14 1 -0.000004033 0.000090644 0.000014036 15 1 -0.000000673 0.000098318 0.000017987 16 1 0.000001363 0.000033548 0.000059036 ------------------------------------------------------------------- Cartesian Forces: Max 0.003832227 RMS 0.000850173 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 = 0.027010344 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 = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 7.55255 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.709704 1.146787 0.200063 2 6 0 -1.407914 0.039354 -0.441976 3 6 0 -0.794468 -1.177541 0.209129 4 6 0 0.792394 -1.177612 0.211580 5 6 0 1.408001 0.036596 -0.442364 6 6 0 1.711706 1.144747 0.197554 7 1 0 -2.111868 2.003996 -0.305397 8 1 0 -1.558363 -0.014727 -1.506164 9 1 0 1.558449 -0.020031 -1.506420 10 1 0 1.556539 1.248874 1.256080 11 1 0 2.115489 2.000287 -0.309441 12 1 0 -1.554517 1.248661 1.258815 13 1 0 -1.143716 -2.071782 -0.293003 14 1 0 -1.131607 -1.236150 1.236803 15 1 0 1.126437 -1.231918 1.240497 16 1 0 1.142984 -2.074029 -0.285748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315180 0.000000 3 C 2.498047 1.510327 0.000000 4 C 3.415180 2.597979 1.586864 0.000000 5 C 3.371249 2.815916 2.597968 1.510270 0.000000 6 C 3.421411 3.370893 3.416732 2.497735 1.315191 7 H 1.073328 2.091417 3.481732 4.338736 4.034712 8 H 2.069596 1.076130 2.208598 3.135125 3.151764 9 H 3.867089 3.152123 3.133553 2.208700 1.076131 10 H 3.434231 3.624130 3.537065 2.750042 2.091983 11 H 3.952234 4.034500 4.339971 3.481534 2.091480 12 H 1.074903 2.092034 2.750631 3.534330 3.624862 13 H 3.304942 2.132812 1.083411 2.191499 3.313432 14 H 2.662219 2.126394 1.083149 2.180892 3.299862 15 H 3.845053 3.296935 2.180952 1.083146 2.126130 16 H 4.329838 3.316304 2.191418 1.083426 2.132956 6 7 8 9 10 6 C 0.000000 7 H 3.951074 0.000000 8 H 3.865279 2.413183 0.000000 9 H 2.069715 4.360089 3.116817 0.000000 10 H 1.074894 4.057786 4.350781 3.039989 0.000000 11 H 1.073328 4.227360 4.357707 2.413449 1.824254 12 H 3.435882 1.824262 3.039946 4.352777 3.111058 13 H 4.328988 4.189205 2.423875 3.603299 4.551681 14 H 3.851381 3.719924 3.032798 4.029965 3.660853 15 H 2.660603 4.831930 4.029126 3.033292 2.517849 16 H 3.304170 5.217733 3.609351 2.425193 3.686455 11 12 13 14 15 11 H 0.000000 12 H 4.061196 0.000000 13 H 5.215787 3.688121 0.000000 14 H 4.838287 2.520639 1.743197 0.000000 15 H 3.718559 3.652550 2.865413 2.258051 0.000000 16 H 4.188839 4.549995 2.286713 2.862511 1.743229 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7816419 2.8910191 2.0653998 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 222.8199155561 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= 0.000000 -0.000064 0.000102 Rot= 1.000000 -0.000048 0.000003 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.678463591 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= 4.06D-02 3.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-05 5.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 3.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.37D-10 3.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-12 2.44D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D-15 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003483072 -0.001080022 -0.000014681 2 6 0.000111666 0.000572796 -0.000218680 3 6 0.000047706 0.000528119 0.000227943 4 6 -0.000053814 0.000547397 0.000270830 5 6 -0.000106816 0.000559744 -0.000219972 6 6 0.003484955 -0.001075835 -0.000050295 7 1 -0.000301275 -0.000084182 -0.000019772 8 1 0.000291069 0.000138193 0.000102696 9 1 -0.000289009 0.000133887 0.000100488 10 1 0.000596354 -0.000193313 -0.000140220 11 1 0.000302488 -0.000086183 -0.000024775 12 1 -0.000598067 -0.000196553 -0.000139410 13 1 0.000000882 0.000031895 0.000042850 14 1 -0.000006422 0.000081728 0.000012465 15 1 0.000001132 0.000090054 0.000016861 16 1 0.000002223 0.000032275 0.000053673 ------------------------------------------------------------------- Cartesian Forces: Max 0.003484955 RMS 0.000781932 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 = 0.000000212 at pt 73 Maximum DWI gradient std dev = 0.032892647 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 7.84311 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.734198 1.140747 0.200107 2 6 0 -1.406290 0.041807 -0.443795 3 6 0 -0.794119 -1.173863 0.210716 4 6 0 0.791994 -1.173789 0.213489 5 6 0 1.406419 0.038955 -0.444195 6 6 0 1.736207 1.138736 0.197332 7 1 0 -2.136106 1.996978 -0.307213 8 1 0 -1.534617 -0.006237 -1.511217 9 1 0 1.534886 -0.011937 -1.511467 10 1 0 1.604135 1.236613 1.259625 11 1 0 2.139849 1.993129 -0.311705 12 1 0 -1.602253 1.236103 1.262656 13 1 0 -1.143737 -2.069012 -0.289755 14 1 0 -1.132248 -1.229620 1.238214 15 1 0 1.126623 -1.224644 1.242383 16 1 0 1.143301 -2.071310 -0.281559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315220 0.000000 3 C 2.498256 1.510295 0.000000 4 C 3.426208 2.596565 1.586115 0.000000 5 C 3.390066 2.812711 2.596575 1.510236 0.000000 6 C 3.470407 3.389630 3.427950 2.497913 1.315232 7 H 1.073329 2.091406 3.481869 4.347259 4.049951 8 H 2.069792 1.076181 2.208334 3.122645 3.128942 9 H 3.865886 3.129430 3.120937 2.208452 1.076181 10 H 3.503745 3.659489 3.558402 2.750274 2.092003 11 H 3.999593 4.049717 4.348670 3.481653 2.091476 12 H 1.074948 2.092061 2.750926 3.555383 3.660412 13 H 3.300177 2.132655 1.083510 2.191286 3.312200 14 H 2.656812 2.126213 1.083140 2.180800 3.299184 15 H 3.855608 3.295868 2.180863 1.083137 2.125915 16 H 4.339275 3.315418 2.191196 1.083528 2.132814 6 7 8 9 10 6 C 0.000000 7 H 3.998244 0.000000 8 H 3.863728 2.413355 0.000000 9 H 2.069922 4.354555 3.069508 0.000000 10 H 1.074936 4.125837 4.367380 3.040169 0.000000 11 H 1.073328 4.275959 4.351781 2.413649 1.824386 12 H 3.505669 1.824396 3.040125 4.369783 3.206389 13 H 4.338315 4.185376 2.428950 3.591539 4.569303 14 H 3.862717 3.715779 3.036106 4.019590 3.683823 15 H 2.655050 4.839989 4.018586 3.036615 2.507210 16 H 3.299283 5.225527 3.598309 2.430438 3.678310 11 12 13 14 15 11 H 0.000000 12 H 4.129773 0.000000 13 H 5.223352 3.680218 0.000000 14 H 4.847162 2.510237 1.743387 0.000000 15 H 3.714281 3.674568 2.866171 2.258880 0.000000 16 H 4.184935 4.567455 2.287053 2.862914 1.743422 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8090710 2.8522126 2.0523189 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 222.5847947425 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= 0.000000 -0.000061 0.000081 Rot= 1.000000 -0.000065 0.000004 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.678983475 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= 4.07D-02 3.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.78D-06 5.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.79D-08 4.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-10 3.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.68D-12 2.40D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.12D-15 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003184091 -0.001056451 -0.000040383 2 6 0.000154600 0.000591559 -0.000173526 3 6 0.000044671 0.000484272 0.000215791 4 6 -0.000051641 0.000504992 0.000263594 5 6 -0.000147850 0.000575376 -0.000174707 6 6 0.003185053 -0.001050411 -0.000080239 7 1 -0.000270373 -0.000076515 -0.000019224 8 1 0.000282066 0.000144078 0.000131832 9 1 -0.000279283 0.000138893 0.000128412 10 1 0.000557273 -0.000194908 -0.000168688 11 1 0.000271743 -0.000078746 -0.000024940 12 1 -0.000559649 -0.000198951 -0.000168800 13 1 0.000000850 0.000030907 0.000036225 14 1 -0.000008162 0.000072779 0.000010735 15 1 0.000002214 0.000081885 0.000015700 16 1 0.000002578 0.000031241 0.000048218 ------------------------------------------------------------------- Cartesian Forces: Max 0.003185053 RMS 0.000722783 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 = 0.038493097 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 = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 8.13370 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.758479 1.134478 0.199938 2 6 0 -1.404300 0.044518 -0.445375 3 6 0 -0.793771 -1.170208 0.212316 4 6 0 0.791584 -1.169965 0.215478 5 6 0 1.404492 0.041541 -0.445789 6 6 0 1.760488 1.132507 0.196843 7 1 0 -2.159699 1.989957 -0.309195 8 1 0 -1.509974 0.003162 -1.515594 9 1 0 1.510507 -0.003047 -1.515844 10 1 0 1.652089 1.223548 1.262440 11 1 0 2.163591 1.985941 -0.314229 12 1 0 -1.650419 1.222651 1.265824 13 1 0 -1.143750 -2.066062 -0.286859 14 1 0 -1.133052 -1.223414 1.239560 15 1 0 1.126874 -1.217553 1.244304 16 1 0 1.143666 -2.068429 -0.277532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315250 0.000000 3 C 2.498478 1.510253 0.000000 4 C 3.437081 2.594919 1.585358 0.000000 5 C 3.408205 2.808793 2.594956 1.510191 0.000000 6 C 3.518969 3.407645 3.439037 2.498099 1.315263 7 H 1.073330 2.091388 3.482008 4.355510 4.064289 8 H 2.069947 1.076219 2.208035 3.109664 3.104846 9 H 3.863177 3.105522 3.107812 2.208172 1.076217 10 H 3.573349 3.694355 3.579813 2.750547 2.092007 11 H 4.046232 4.064008 4.357122 3.481772 2.091466 12 H 1.074972 2.092074 2.751273 3.576482 3.695555 13 H 3.295196 2.132501 1.083612 2.191084 3.310707 14 H 2.651722 2.126084 1.083131 2.180786 3.298430 15 H 3.866266 3.294643 2.180852 1.083128 2.125747 16 H 4.348452 3.314339 2.190984 1.083631 2.132677 6 7 8 9 10 6 C 0.000000 7 H 4.044646 0.000000 8 H 3.860542 2.413482 0.000000 9 H 2.070089 4.347238 3.020488 0.000000 10 H 1.074958 4.193704 4.382404 3.040303 0.000000 11 H 1.073329 4.323295 4.343935 2.413808 1.824489 12 H 3.575630 1.824502 3.040257 4.385369 3.302511 13 H 4.347345 4.181380 2.434255 3.579318 4.586783 14 H 3.874299 3.711927 3.039315 4.008734 3.707447 15 H 2.649797 4.847993 4.007512 3.039838 2.497029 16 H 3.294161 5.232945 3.586934 2.435938 3.669758 11 12 13 14 15 11 H 0.000000 12 H 4.198315 0.000000 13 H 5.230485 3.671943 0.000000 14 H 4.856137 2.500319 1.743595 0.000000 15 H 3.710280 3.697082 2.867082 2.259938 0.000000 16 H 4.180850 4.584764 2.287436 2.863400 1.743633 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8379780 2.8147801 2.0395466 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 222.3660329751 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= 0.000000 -0.000065 0.000060 Rot= 1.000000 -0.000079 0.000005 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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. SCF Done: E(RHF) = -231.679465809 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= 4.08D-02 3.86D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.44D-06 6.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.16D-08 3.99D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.66D-10 3.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D-12 2.48D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.75D-15 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002920232 -0.001028702 -0.000063716 2 6 0.000161979 0.000601388 -0.000126280 3 6 0.000041430 0.000447131 0.000198448 4 6 -0.000049306 0.000469550 0.000252182 5 6 -0.000153018 0.000581161 -0.000127565 6 6 0.002920050 -0.001020571 -0.000108545 7 1 -0.000246160 -0.000070762 -0.000018242 8 1 0.000264157 0.000146011 0.000154539 9 1 -0.000260598 0.000139735 0.000149536 10 1 0.000515175 -0.000192560 -0.000190141 11 1 0.000247670 -0.000073291 -0.000024804 12 1 -0.000518269 -0.000197561 -0.000191497 13 1 0.000001260 0.000030124 0.000029568 14 1 -0.000009295 0.000063962 0.000008924 15 1 0.000002586 0.000074032 0.000014615 16 1 0.000002570 0.000030352 0.000042978 ------------------------------------------------------------------- Cartesian Forces: Max 0.002920232 RMS 0.000669801 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 = 0.043545307 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 8.42429 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.782642 1.127990 0.199564 2 6 0 -1.402163 0.047460 -0.446684 3 6 0 -0.793427 -1.166548 0.213884 4 6 0 0.791166 -1.166108 0.217519 5 6 0 1.402447 0.044315 -0.447118 6 6 0 1.784635 1.126076 0.196082 7 1 0 -2.183016 1.982850 -0.311274 8 1 0 -1.485071 0.013319 -1.519185 9 1 0 1.485973 0.006453 -1.519444 10 1 0 1.700077 1.209849 1.264434 11 1 0 2.187084 1.978631 -0.316971 12 1 0 -1.698711 1.208447 1.268237 13 1 0 -1.143713 -2.062915 -0.284376 14 1 0 -1.133993 -1.217582 1.240804 15 1 0 1.127139 -1.210652 1.246249 16 1 0 1.144050 -2.065380 -0.273669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315274 0.000000 3 C 2.498731 1.510207 0.000000 4 C 3.447854 2.593185 1.584598 0.000000 5 C 3.425980 2.804612 2.593256 1.510143 0.000000 6 C 3.567280 3.425237 3.450051 2.498310 1.315288 7 H 1.073332 2.091363 3.482162 4.363636 4.078225 8 H 2.070057 1.076242 2.207710 3.096521 3.080267 9 H 3.859621 3.081205 3.094515 2.207872 1.076240 10 H 3.642798 3.728668 3.601178 2.750877 2.092000 11 H 4.092570 4.077860 4.365479 3.481904 2.091452 12 H 1.074979 2.092077 2.751691 3.597501 3.730259 13 H 3.290030 2.132328 1.083714 2.190872 3.309053 14 H 2.647004 2.125996 1.083123 2.180825 3.297725 15 H 3.877063 3.293362 2.180894 1.083119 2.125613 16 H 4.357418 3.313190 2.190759 1.083735 2.132526 6 7 8 9 10 6 C 0.000000 7 H 4.090688 0.000000 8 H 3.856339 2.413551 0.000000 9 H 2.070214 4.339044 2.971052 0.000000 10 H 1.074962 4.261314 4.396065 3.040391 0.000000 11 H 1.073331 4.370106 4.335031 2.413915 1.824567 12 H 3.645546 1.824584 3.040345 4.399792 3.398791 13 H 4.356114 4.177210 2.439677 3.566921 4.604013 14 H 3.886202 3.708390 3.042353 3.997680 3.731612 15 H 2.644892 4.856074 3.996169 3.042887 2.487452 16 H 3.288831 5.240129 3.575553 2.441589 3.660881 11 12 13 14 15 11 H 0.000000 12 H 4.266787 0.000000 13 H 5.237305 3.663392 0.000000 14 H 4.865387 2.491040 1.743805 0.000000 15 H 3.706571 3.719941 2.868089 2.261149 0.000000 16 H 4.176580 4.601816 2.287790 2.863891 1.743845 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8685426 2.7782767 2.0268551 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 222.1580658594 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= 0.000000 -0.000073 0.000040 Rot= 1.000000 -0.000091 0.000006 -0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.679912630 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= 4.09D-02 3.82D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.39D-06 6.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.55D-08 3.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-10 3.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.52D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.37D-15 1.37D-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 -0.002681139 -0.000996881 -0.000083774 2 6 0.000141309 0.000602908 -0.000079062 3 6 0.000037645 0.000415411 0.000177138 4 6 -0.000046524 0.000439945 0.000238209 5 6 -0.000129811 0.000577536 -0.000080700 6 6 0.002679640 -0.000986277 -0.000134528 7 1 -0.000226778 -0.000066329 -0.000017168 8 1 0.000239526 0.000144562 0.000170123 9 1 -0.000235151 0.000136936 0.000163113 10 1 0.000470572 -0.000186759 -0.000203859 11 1 0.000228411 -0.000069250 -0.000024737 12 1 -0.000474422 -0.000192915 -0.000206827 13 1 0.000002001 0.000029455 0.000023074 14 1 -0.000009908 0.000055428 0.000007064 15 1 0.000002292 0.000066720 0.000013686 16 1 0.000002337 0.000029511 0.000038248 ------------------------------------------------------------------- Cartesian Forces: Max 0.002681139 RMS 0.000620839 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 = 0.000000193 at pt 37 Maximum DWI gradient std dev = 0.047883899 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 8.71488 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.806773 1.121288 0.199009 2 6 0 -1.400086 0.050605 -0.447705 3 6 0 -0.793095 -1.162853 0.215375 4 6 0 0.790742 -1.162178 0.219598 5 6 0 1.400497 0.047236 -0.448169 6 6 0 1.808732 1.119452 0.195053 7 1 0 -2.206379 1.975579 -0.313383 8 1 0 -1.460473 0.024096 -1.521935 9 1 0 1.461879 0.016374 -1.522222 10 1 0 1.747802 1.195672 1.265566 11 1 0 2.210658 1.971110 -0.319901 12 1 0 -1.746862 1.193611 1.269872 13 1 0 -1.143583 -2.059558 -0.282356 14 1 0 -1.135053 -1.212157 1.241908 15 1 0 1.127360 -1.203914 1.248225 16 1 0 1.144436 -2.062160 -0.269936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315293 0.000000 3 C 2.499021 1.510163 0.000000 4 C 3.458572 2.591498 1.583843 0.000000 5 C 3.443691 2.800585 2.591612 1.510098 0.000000 6 C 3.615508 3.442686 3.461045 2.498548 1.315309 7 H 1.073333 2.091333 3.482342 4.371764 4.092216 8 H 2.070121 1.076252 2.207371 3.083529 3.055922 9 H 3.855847 3.057221 3.081351 2.207565 1.076248 10 H 3.711883 3.762402 3.622388 2.751267 2.091988 11 H 4.138987 4.091716 4.373873 3.482055 2.091435 12 H 1.074973 2.092077 2.752191 3.618322 3.764533 13 H 3.284709 2.132117 1.083817 2.190631 3.307329 14 H 2.642690 2.125936 1.083114 2.180895 3.297188 15 H 3.888002 3.292109 2.180966 1.083110 2.125497 16 H 4.366221 3.312094 2.190504 1.083841 2.132343 6 7 8 9 10 6 C 0.000000 7 H 4.136735 0.000000 8 H 3.851695 2.413557 0.000000 9 H 2.070295 4.330807 2.922362 0.000000 10 H 1.074952 4.328612 4.408602 3.040437 0.000000 11 H 1.073332 4.417044 4.325846 2.413967 1.824622 12 H 3.715237 1.824644 3.040389 4.413354 3.494667 13 H 4.364653 4.172868 2.445115 3.554601 4.620897 14 H 3.898484 3.705176 3.045168 3.986697 3.756201 15 H 2.640355 4.864321 3.984806 3.045716 2.478560 16 H 3.283315 5.247207 3.564480 2.447303 3.651751 11 12 13 14 15 11 H 0.000000 12 H 4.335186 0.000000 13 H 5.243913 3.654650 0.000000 14 H 4.875060 2.482501 1.744002 0.000000 15 H 3.703151 3.742960 2.869145 2.262437 0.000000 16 H 4.172120 4.618512 2.288054 2.864306 1.744045 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9009354 2.7423134 2.0140504 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 221.9557670367 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= 0.000000 -0.000086 0.000022 Rot= 1.000000 -0.000102 0.000007 -0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.680325143 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= 4.10D-02 3.79D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.32D-06 6.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.97D-08 3.91D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-10 3.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 2.54D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.96D-15 1.32D-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 -0.002458766 -0.000961151 -0.000099660 2 6 0.000100606 0.000597037 -0.000034078 3 6 0.000033186 0.000387730 0.000152954 4 6 -0.000043260 0.000415023 0.000223326 5 6 -0.000086208 0.000565144 -0.000036350 6 6 0.002455839 -0.000947501 -0.000157638 7 1 -0.000210585 -0.000062763 -0.000016125 8 1 0.000210567 0.000140418 0.000178721 9 1 -0.000205333 0.000131107 0.000169190 10 1 0.000424363 -0.000178076 -0.000209844 11 1 0.000212332 -0.000066209 -0.000024910 12 1 -0.000428996 -0.000185653 -0.000214869 13 1 0.000002979 0.000028821 0.000016866 14 1 -0.000010132 0.000047280 0.000005150 15 1 0.000001398 0.000060161 0.000012978 16 1 0.000002010 0.000028631 0.000034288 ------------------------------------------------------------------- Cartesian Forces: Max 0.002458766 RMS 0.000574458 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 = 0.051524501 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 9.00548 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.830940 1.114374 0.198307 2 6 0 -1.398244 0.053931 -0.448439 3 6 0 -0.792781 -1.159092 0.216746 4 6 0 0.790314 -1.158132 0.221711 5 6 0 1.398833 0.050260 -0.448944 6 6 0 1.832842 1.112643 0.193759 7 1 0 -2.230045 1.968078 -0.315455 8 1 0 -1.436649 0.035385 -1.523841 9 1 0 1.438737 0.026532 -1.524185 10 1 0 1.794997 1.181161 1.265836 11 1 0 2.234579 1.963293 -0.323006 12 1 0 -1.794641 1.178234 1.270750 13 1 0 -1.143318 -2.055979 -0.280849 14 1 0 -1.136224 -1.207165 1.242834 15 1 0 1.127472 -1.197272 1.250256 16 1 0 1.144814 -2.058773 -0.266260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315311 0.000000 3 C 2.499352 1.510127 0.000000 4 C 3.469266 2.589978 1.583103 0.000000 5 C 3.461605 2.797080 2.590144 1.510061 0.000000 6 C 3.663785 3.460232 3.472060 2.498813 1.315329 7 H 1.073335 2.091300 3.482551 4.379989 4.106654 8 H 2.070140 1.076248 2.207031 3.070961 3.032423 9 H 3.852424 3.034212 3.068585 2.207268 1.076242 10 H 3.780410 3.795547 3.643346 2.751704 2.091974 11 H 4.185795 4.105947 4.382411 3.482228 2.091418 12 H 1.074956 2.092080 2.752770 3.638829 3.798414 13 H 3.279261 2.131853 1.083921 2.190349 3.305606 14 H 2.638789 2.125893 1.083107 2.180974 3.296930 15 H 3.899039 3.290945 2.181049 1.083103 2.125383 16 H 4.374905 3.311171 2.190204 1.083947 2.132116 6 7 8 9 10 6 C 0.000000 7 H 4.183075 0.000000 8 H 3.847104 2.413499 0.000000 9 H 2.070336 4.323262 2.875400 0.000000 10 H 1.074930 4.395530 4.420254 3.040445 0.000000 11 H 1.073333 4.464633 4.317031 2.413968 1.824659 12 H 3.784553 1.824686 3.040396 4.426377 3.589642 13 H 4.372979 4.168358 2.450485 3.542561 4.637349 14 H 3.911192 3.702280 3.047733 3.976032 3.781096 15 H 2.636179 4.872762 3.973636 3.048295 2.470380 16 H 3.277633 5.254296 3.554006 2.453011 3.642421 11 12 13 14 15 11 H 0.000000 12 H 4.403520 0.000000 13 H 5.250382 3.645794 0.000000 14 H 4.885281 2.474756 1.744175 0.000000 15 H 3.700001 3.765925 2.870218 2.263730 0.000000 16 H 4.167472 4.634761 2.288180 2.864566 1.744221 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9353040 2.7065834 2.0009843 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 221.7547673796 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000001 -0.000102 0.000006 Rot= 1.000000 -0.000109 0.000009 -0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.680704168 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= 4.11D-02 3.75D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-06 6.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.42D-08 4.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.63D-10 3.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-12 2.53D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002247322 -0.000921797 -0.000110604 2 6 0.000048023 0.000585014 0.000006719 3 6 0.000028060 0.000362628 0.000126741 4 6 -0.000039661 0.000393651 0.000209189 5 6 -0.000030279 0.000544805 0.000003499 6 6 0.002242929 -0.000904257 -0.000177641 7 1 -0.000196187 -0.000059713 -0.000015073 8 1 0.000179675 0.000134336 0.000181143 9 1 -0.000173520 0.000122888 0.000168419 10 1 0.000377683 -0.000167110 -0.000208677 11 1 0.000198049 -0.000063879 -0.000025357 12 1 -0.000383132 -0.000176479 -0.000216329 13 1 0.000004127 0.000028167 0.000010967 14 1 -0.000010132 0.000039553 0.000003135 15 1 -0.000000025 0.000054543 0.000012548 16 1 0.000001712 0.000027650 0.000031321 ------------------------------------------------------------------- Cartesian Forces: Max 0.002247322 RMS 0.000529792 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 = 0.054564930 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 9.29607 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.855191 1.107245 0.197503 2 6 0 -1.396777 0.057424 -0.448893 3 6 0 -0.792494 -1.155245 0.217947 4 6 0 0.789883 -1.153926 0.223876 5 6 0 1.397609 0.053338 -0.449460 6 6 0 1.857002 1.105657 0.192204 7 1 0 -2.254194 1.960299 -0.317419 8 1 0 -1.413955 0.047111 -1.524940 9 1 0 1.416963 0.036745 -1.525383 10 1 0 1.841421 1.166458 1.265270 11 1 0 2.259044 1.955108 -0.326297 12 1 0 -1.841863 1.162371 1.270939 13 1 0 -1.142871 -2.052167 -0.279923 14 1 0 -1.137521 -1.202640 1.243530 15 1 0 1.127397 -1.190616 1.252388 16 1 0 1.145192 -2.055231 -0.262517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315331 0.000000 3 C 2.499720 1.510099 0.000000 4 C 3.479943 2.588719 1.582388 0.000000 5 C 3.479941 2.794389 2.588949 1.510033 0.000000 6 C 3.712196 3.478056 3.483126 2.499092 1.315351 7 H 1.073336 2.091264 3.482786 4.388371 4.121845 8 H 2.070116 1.076233 2.206701 3.059043 3.010247 9 H 3.849843 3.012704 3.056426 2.206996 1.076225 10 H 3.848191 3.828085 3.663973 2.752166 2.091961 11 H 4.233222 4.120833 4.391171 3.482416 2.091404 12 H 1.074933 2.092088 2.753418 3.658915 3.831958 13 H 3.273716 2.131524 1.084025 2.190020 3.303927 14 H 2.635297 2.125858 1.083102 2.181044 3.297057 15 H 3.910087 3.289896 2.181123 1.083097 2.125258 16 H 4.383511 3.310536 2.189851 1.084054 2.131836 6 7 8 9 10 6 C 0.000000 7 H 4.229901 0.000000 8 H 3.842949 2.413379 0.000000 9 H 2.070341 4.317017 2.830937 0.000000 10 H 1.074900 4.461968 4.431217 3.040421 0.000000 11 H 1.073335 4.513250 4.309074 2.413924 1.824682 12 H 3.853373 1.824715 3.040369 4.439188 3.683290 13 H 4.381095 4.163692 2.455713 3.530931 4.653297 14 H 3.924371 3.699690 3.050036 3.965897 3.806205 15 H 2.632334 4.881365 3.962826 3.050619 2.462883 16 H 3.271797 5.261494 3.544402 2.458669 3.632925 11 12 13 14 15 11 H 0.000000 12 H 4.471804 0.000000 13 H 5.256751 3.636897 0.000000 14 H 4.896160 2.467818 1.744315 0.000000 15 H 3.697087 3.788588 2.871300 2.264968 0.000000 16 H 4.162638 4.650478 2.288131 2.864588 1.744365 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9717612 2.6708775 1.9875606 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 221.5516859351 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000002 -0.000120 -0.000008 Rot= 1.000000 -0.000115 0.000012 -0.000002 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.681050457 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= 4.11D-02 3.75D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.18D-06 6.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-08 4.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-10 3.69D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 2.50D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-15 1.21D-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 -0.002043068 -0.000879330 -0.000115989 2 6 -0.000008640 0.000568459 0.000041897 3 6 0.000022344 0.000338582 0.000098953 4 6 -0.000036009 0.000374784 0.000197459 5 6 0.000030335 0.000517469 0.000037372 6 6 0.002037236 -0.000856654 -0.000194751 7 1 -0.000182479 -0.000056891 -0.000013863 8 1 0.000149043 0.000127113 0.000178754 9 1 -0.000141861 0.000112891 0.000161891 10 1 0.000331741 -0.000154444 -0.000201394 11 1 0.000184473 -0.000062068 -0.000026048 12 1 -0.000338057 -0.000166136 -0.000212479 13 1 0.000005419 0.000027481 0.000005287 14 1 -0.000010104 0.000032182 0.000000911 15 1 -0.000001922 0.000050026 0.000012443 16 1 0.000001550 0.000026535 0.000029557 ------------------------------------------------------------------- Cartesian Forces: Max 0.002043068 RMS 0.000486399 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 = 0.000000173 at pt 37 Maximum DWI gradient std dev = 0.057028510 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 9.58666 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879543 1.099894 0.196658 2 6 0 -1.395773 0.061080 -0.449087 3 6 0 -0.792245 -1.151301 0.218920 4 6 0 0.789444 -1.149517 0.226132 5 6 0 1.396943 0.056421 -0.449742 6 6 0 1.881220 1.098504 0.190377 7 1 0 -2.278917 1.952221 -0.319185 8 1 0 -1.392604 0.059260 -1.525289 9 1 0 1.396866 0.046828 -1.525897 10 1 0 1.886860 1.151700 1.263911 11 1 0 2.284174 1.946494 -0.329811 12 1 0 -1.888395 1.146035 1.270537 13 1 0 -1.142188 -2.048109 -0.279688 14 1 0 -1.138987 -1.198647 1.243924 15 1 0 1.127040 -1.183792 1.254696 16 1 0 1.145598 -2.051555 -0.258521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315353 0.000000 3 C 2.500119 1.510082 0.000000 4 C 3.490589 2.587787 1.581706 0.000000 5 C 3.498860 2.792720 2.588097 1.510015 0.000000 6 C 3.760769 3.496262 3.494260 2.499371 1.315376 7 H 1.073338 2.091227 3.483045 4.396930 4.138001 8 H 2.070056 1.076209 2.206390 3.047942 2.989712 9 H 3.848506 2.993085 3.045014 2.206764 1.076198 10 H 3.915035 3.859986 3.684213 2.752619 2.091951 11 H 4.281406 4.136547 4.400203 3.482610 2.091396 12 H 1.074906 2.092107 2.754124 3.678473 3.865237 13 H 3.268107 2.131122 1.084129 2.189640 3.302295 14 H 2.632201 2.125826 1.083099 2.181092 3.297672 15 H 3.920995 3.288946 2.181178 1.083093 2.125108 16 H 4.392072 3.310303 2.189439 1.084162 2.131502 6 7 8 9 10 6 C 0.000000 7 H 4.277293 0.000000 8 H 3.839461 2.413201 0.000000 9 H 2.070319 4.312547 2.789497 0.000000 10 H 1.074865 4.527773 4.441615 3.040372 0.000000 11 H 1.073337 4.563107 4.302268 2.413849 1.824692 12 H 3.921607 1.824735 3.040318 4.452105 3.775265 13 H 4.388979 4.158889 2.460739 3.519743 4.668684 14 H 3.938086 3.697394 3.052080 3.956471 3.831486 15 H 2.628771 4.890013 3.952480 3.052692 2.456000 16 H 3.265811 5.268891 3.535917 2.464262 3.623274 11 12 13 14 15 11 H 0.000000 12 H 4.540063 0.000000 13 H 5.263014 3.628027 0.000000 14 H 4.907808 2.461678 1.744416 0.000000 15 H 3.694362 3.810668 2.872416 2.266101 0.000000 16 H 4.157623 4.665588 2.287886 2.864284 1.744473 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): 5.0103781 2.6350907 1.9737375 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 221.3442819213 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000003 -0.000139 -0.000019 Rot= 1.000000 -0.000119 0.000015 -0.000003 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.681364876 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=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= 4.11D-02 3.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-06 6.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-08 4.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-10 3.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-12 2.45D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.77D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001844000 -0.000834578 -0.000115276 2 6 -0.000062543 0.000549402 0.000070719 3 6 0.000016119 0.000314025 0.000069473 4 6 -0.000032686 0.000357569 0.000189884 5 6 0.000089078 0.000484062 0.000064450 6 6 0.001836811 -0.000804894 -0.000209725 7 1 -0.000168674 -0.000054026 -0.000012273 8 1 0.000120460 0.000119560 0.000173354 9 1 -0.000112073 0.000101632 0.000150921 10 1 0.000287637 -0.000140582 -0.000189328 11 1 0.000170831 -0.000060661 -0.000026954 12 1 -0.000294909 -0.000155388 -0.000205063 13 1 0.000006888 0.000026814 -0.000000390 14 1 -0.000010259 0.000024982 -0.000001730 15 1 -0.000004293 0.000046773 0.000012702 16 1 0.000001614 0.000025308 0.000029236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844000 RMS 0.000444133 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 = 0.059179587 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 = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 9.87724 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.903990 1.092313 0.195850 2 6 0 -1.395267 0.064917 -0.449040 3 6 0 -0.792048 -1.147272 0.219581 4 6 0 0.788988 -1.144860 0.228557 5 6 0 1.396909 0.059448 -0.449823 6 6 0 1.905475 1.091202 0.188251 7 1 0 -2.304212 1.943855 -0.320636 8 1 0 -1.372655 0.071894 -1.524958 9 1 0 1.378660 0.056573 -1.525827 10 1 0 1.931117 1.137046 1.261794 11 1 0 2.310014 1.937396 -0.333633 12 1 0 -1.934177 1.129176 1.269673 13 1 0 -1.141194 -2.043784 -0.280341 14 1 0 -1.140719 -1.195318 1.243897 15 1 0 1.126266 -1.176572 1.257306 16 1 0 1.146091 -2.047779 -0.253995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315380 0.000000 3 C 2.500544 1.510076 0.000000 4 C 3.501163 2.587212 1.581063 0.000000 5 C 3.518471 2.792181 2.587626 1.510008 0.000000 6 C 3.809472 3.514867 3.505478 2.499628 1.315407 7 H 1.073340 2.091190 3.483323 4.405639 4.155235 8 H 2.069964 1.076178 2.206102 3.037763 2.970952 9 H 3.848729 2.975602 3.034414 2.206585 1.076163 10 H 3.980738 3.891175 3.704044 2.753022 2.091944 11 H 4.330397 4.153143 4.409536 3.482797 2.091399 12 H 1.074880 2.092140 2.754881 3.697403 3.898348 13 H 3.262472 2.130642 1.084232 2.189212 3.300648 14 H 2.629494 2.125800 1.083099 2.181108 3.298891 15 H 3.931536 3.288014 2.181206 1.083091 2.124919 16 H 4.400628 3.310593 2.188965 1.084270 2.131118 6 7 8 9 10 6 C 0.000000 7 H 4.325210 0.000000 8 H 3.836692 2.412971 0.000000 9 H 2.070279 4.310205 2.751357 0.000000 10 H 1.074827 4.592715 4.451454 3.040307 0.000000 11 H 1.073340 4.614249 4.296673 2.413761 1.824695 12 H 3.989215 1.824750 3.040249 4.465444 3.865309 13 H 4.396579 4.153974 2.465510 3.508904 4.683477 14 H 3.952449 3.695387 3.053879 3.947895 3.856995 15 H 2.625422 4.898484 3.942621 3.054534 2.449619 16 H 3.259670 5.276568 3.528802 2.469806 3.613446 11 12 13 14 15 11 H 0.000000 12 H 4.608358 0.000000 13 H 5.269106 3.619260 0.000000 14 H 4.920371 2.456320 1.744476 0.000000 15 H 3.691766 3.831832 2.873637 2.267102 0.000000 16 H 4.152430 4.680027 2.287441 2.863542 1.744541 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): 5.0511794 2.5992197 1.9595252 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 221.1315148879 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000005 -0.000158 -0.000028 Rot= 1.000000 -0.000122 0.000021 -0.000004 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.681648491 A.U. after 10 cycles NFock= 10 Conv=0.30D-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= 4.11D-02 3.74D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-06 6.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.96D-08 4.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-10 3.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-12 2.38D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.65D-15 1.25D-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 -0.001649483 -0.000788745 -0.000107779 2 6 -0.000108408 0.000530274 0.000093185 3 6 0.000009395 0.000287344 0.000037352 4 6 -0.000030151 0.000341510 0.000188503 5 6 0.000141150 0.000445152 0.000084572 6 6 0.001641064 -0.000749160 -0.000223957 7 1 -0.000154322 -0.000050829 -0.000010032 8 1 0.000095160 0.000112476 0.000167038 9 1 -0.000085285 0.000089421 0.000136755 10 1 0.000246200 -0.000125858 -0.000173821 11 1 0.000156685 -0.000059628 -0.000028111 12 1 -0.000254572 -0.000144988 -0.000196167 13 1 0.000008675 0.000026330 -0.000006422 14 1 -0.000010810 0.000017621 -0.000005181 15 1 -0.000007259 0.000045004 0.000013329 16 1 0.000001963 0.000024077 0.000030735 ------------------------------------------------------------------- Cartesian Forces: Max 0.001649483 RMS 0.000403061 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 = 0.000000200 at pt 41 Maximum DWI gradient std dev = 0.061332801 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 = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 10.16782 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.928499 1.084486 0.195191 2 6 0 -1.395230 0.068983 -0.448771 3 6 0 -0.791923 -1.143196 0.219796 4 6 0 0.788494 -1.139900 0.231288 5 6 0 1.397553 0.062338 -0.449741 6 6 0 1.929705 1.083780 0.185758 7 1 0 -2.329978 1.935258 -0.321593 8 1 0 -1.354001 0.085194 -1.524002 9 1 0 1.362494 0.065709 -1.525287 10 1 0 1.973988 1.122703 1.258926 11 1 0 2.336547 1.927762 -0.337922 12 1 0 -1.979226 1.111658 1.268507 13 1 0 -1.139774 -2.039156 -0.282239 14 1 0 -1.142894 -1.192906 1.243251 15 1 0 1.124873 -1.168617 1.260420 16 1 0 1.146777 -2.043955 -0.248501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315412 0.000000 3 C 2.500995 1.510079 0.000000 4 C 3.511587 2.586993 1.580462 0.000000 5 C 3.538834 2.792791 2.587546 1.510009 0.000000 6 C 3.858215 3.533785 3.516794 2.499838 1.315443 7 H 1.073343 2.091151 3.483618 4.414424 4.173576 8 H 2.069845 1.076144 2.205834 3.028561 2.953914 9 H 3.850790 2.960396 3.024613 2.206474 1.076123 10 H 4.045046 3.921503 3.723487 2.753326 2.091936 11 H 4.380176 4.170553 4.419181 3.482961 2.091416 12 H 1.074858 2.092191 2.755694 3.715590 3.931423 13 H 3.256864 2.130080 1.084336 2.188742 3.298843 14 H 2.627188 2.125788 1.083102 2.181086 3.300867 15 H 3.941353 3.286930 2.181204 1.083092 2.124677 16 H 4.409232 3.311558 2.188430 1.084380 2.130694 6 7 8 9 10 6 C 0.000000 7 H 4.373479 0.000000 8 H 3.834472 2.412687 0.000000 9 H 2.070235 4.310272 2.716565 0.000000 10 H 1.074787 4.656437 4.460563 3.040231 0.000000 11 H 1.073343 4.666560 4.292084 2.413681 1.824690 12 H 4.056213 1.824763 3.040171 4.479552 3.953241 13 H 4.403800 4.148988 2.469966 3.498139 4.697665 14 H 3.967676 3.693686 3.055453 3.940290 3.882942 15 H 2.622203 4.906404 3.933174 3.056172 2.443593 16 H 3.253350 5.284629 3.523360 2.475359 3.603379 11 12 13 14 15 11 H 0.000000 12 H 4.676809 0.000000 13 H 5.274879 3.610695 0.000000 14 H 4.934084 2.451755 1.744497 0.000000 15 H 3.689229 3.851642 2.875111 2.267961 0.000000 16 H 4.147058 4.693730 2.286805 2.862202 1.744574 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): 5.0941362 2.5633561 1.9449813 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 220.9135160597 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000007 -0.000176 -0.000034 Rot= 1.000000 -0.000124 0.000029 -0.000006 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723026. 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) = -231.681902624 A.U. after 10 cycles NFock= 10 Conv=0.35D-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=4698975. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-02 3.73D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-06 6.16D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-08 4.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-10 3.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 2.29D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.52D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001459908 -0.000743424 -0.000092241 2 6 -0.000142832 0.000513911 0.000109917 3 6 0.000002008 0.000256737 0.000000418 4 6 -0.000028956 0.000326645 0.000196122 5 6 0.000183944 0.000400351 0.000098060 6 6 0.001450435 -0.000689303 -0.000239633 7 1 -0.000139285 -0.000046974 -0.000006775 8 1 0.000073779 0.000106653 0.000162104 9 1 -0.000061985 0.000076227 0.000120174 10 1 0.000207908 -0.000110313 -0.000155829 11 1 0.000141895 -0.000059091 -0.000029669 12 1 -0.000217588 -0.000135686 -0.000188086 13 1 0.000011121 0.000026440 -0.000013311 14 1 -0.000011946 0.000009571 -0.000010228 15 1 -0.000011176 0.000045108 0.000014211 16 1 0.000002586 0.000023149 0.000034765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459908 RMS 0.000363452 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 = 0.000000180 at pt 47 Maximum DWI gradient std dev = 0.063904564 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 = 10.45839 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.953002 1.076391 0.194853 2 6 0 -1.395572 0.073373 -0.448286 3 6 0 -0.791900 -1.139161 0.219336 4 6 0 0.787922 -1.134563 0.234560 5 6 0 1.398904 0.064964 -0.449539 6 6 0 1.953797 1.076295 0.182762 7 1 0 -2.355998 1.926555 -0.321756 8 1 0 -1.336362 0.099515 -1.522447 9 1 0 1.348537 0.073813 -1.524401 10 1 0 2.015179 1.109007 1.255253 11 1 0 2.363702 1.917526 -0.342959 12 1 0 -2.023638 1.093221 1.267240 13 1 0 -1.137727 -2.034156 -0.286034 14 1 0 -1.145830 -1.191897 1.241629 15 1 0 1.122519 -1.159384 1.264379 16 1 0 1.147839 -2.040171 -0.241320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315447 0.000000 3 C 2.501485 1.510092 0.000000 4 C 3.521727 2.587090 1.579903 0.000000 5 C 3.559986 2.794489 2.587844 1.510019 0.000000 6 C 3.906817 3.552794 3.528234 2.499968 1.315485 7 H 1.073345 2.091103 3.483935 4.423140 4.192987 8 H 2.069698 1.076109 2.205576 3.020365 2.938369 9 H 3.855017 2.947568 3.015526 2.206447 1.076078 10 H 4.107551 3.950671 3.742604 2.753467 2.091922 11 H 4.430652 4.188572 4.429147 3.483082 2.091454 12 H 1.074842 2.092268 2.756594 3.732870 3.964648 13 H 3.251373 2.129434 1.084440 2.188244 3.296595 14 H 2.625338 2.125816 1.083111 2.181025 3.303849 15 H 3.949861 3.285375 2.181175 1.083096 2.124366 16 H 4.417965 3.313433 2.187832 1.084494 2.130254 6 7 8 9 10 6 C 0.000000 7 H 4.421743 0.000000 8 H 3.832360 2.412341 0.000000 9 H 2.070197 4.313071 2.685023 0.000000 10 H 1.074744 4.718319 4.468503 3.040151 0.000000 11 H 1.073347 4.719756 4.287987 2.413637 1.824679 12 H 4.122665 1.824779 3.040091 4.494888 4.038866 13 H 4.410464 4.143995 2.474010 3.486918 4.711248 14 H 3.984166 3.692347 3.056822 3.933804 3.909773 15 H 2.619003 4.913138 3.923942 3.057638 2.437729 16 H 3.246810 5.293227 3.520056 2.481029 3.592956 11 12 13 14 15 11 H 0.000000 12 H 4.745626 0.000000 13 H 5.280060 3.602497 0.000000 14 H 4.949368 2.448054 1.744482 0.000000 15 H 3.686657 3.869437 2.877103 2.268696 0.000000 16 H 4.141499 4.706608 2.286011 2.860004 1.744579 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): 5.1391322 2.5276918 1.9302126 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 220.6915742397 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000011 -0.000192 -0.000039 Rot= 1.000000 -0.000125 0.000042 -0.000010 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722984. 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) = -231.682128973 A.U. after 10 cycles NFock= 10 Conv=0.43D-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=4698922. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-02 3.71D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.81D-06 6.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-08 4.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-10 3.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 2.19D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-15 1.23D-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 -0.001276578 -0.000700610 -0.000066054 2 6 -0.000164042 0.000503656 0.000121899 3 6 -0.000006530 0.000219743 -0.000045380 4 6 -0.000029820 0.000313691 0.000217314 5 6 0.000217045 0.000347313 0.000105328 6 6 0.001266308 -0.000624254 -0.000260064 7 1 -0.000123667 -0.000042087 -0.000001909 8 1 0.000056465 0.000102935 0.000161158 9 1 -0.000042105 0.000061462 0.000101093 10 1 0.000172920 -0.000093518 -0.000135461 11 1 0.000126538 -0.000059464 -0.000031914 12 1 -0.000184184 -0.000128274 -0.000183330 13 1 0.000015009 0.000028177 -0.000021659 14 1 -0.000013738 0.000000025 -0.000018605 15 1 -0.000016889 0.000047840 0.000014785 16 1 0.000003266 0.000023364 0.000042800 ------------------------------------------------------------------- Cartesian Forces: Max 0.001276578 RMS 0.000325904 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 = 0.000000167 at pt 47 Maximum DWI gradient std dev = 0.067427460 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 = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 10.74892 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.977344 1.068011 0.195125 2 6 0 -1.396119 0.078256 -0.447574 3 6 0 -0.792030 -1.135339 0.217788 4 6 0 0.787197 -1.128737 0.238782 5 6 0 1.401010 0.067102 -0.449268 6 6 0 1.977511 1.068863 0.179017 7 1 0 -2.381860 1.917993 -0.320602 8 1 0 -1.319283 0.115483 -1.520260 9 1 0 1.337125 0.080127 -1.523321 10 1 0 2.054114 1.096578 1.250623 11 1 0 2.391323 1.906594 -0.349237 12 1 0 -2.067523 1.073431 1.266161 13 1 0 -1.134691 -2.028658 -0.292904 14 1 0 -1.150085 -1.193194 1.238387 15 1 0 1.118600 -1.147961 1.269765 16 1 0 1.149590 -2.036574 -0.231213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315485 0.000000 3 C 2.502046 1.510114 0.000000 4 C 3.531331 2.587429 1.579381 0.000000 5 C 3.581946 2.797152 2.588485 1.510036 0.000000 6 C 3.954888 3.571456 3.539826 2.499973 1.315531 7 H 1.073348 2.091037 3.484287 4.431523 4.213367 8 H 2.069517 1.076078 2.205302 3.013232 2.923929 9 H 3.861952 2.937321 3.007012 2.206531 1.076030 10 H 4.167438 3.978060 3.761481 2.753348 2.091888 11 H 4.481607 4.206804 4.439438 3.483133 2.091520 12 H 1.074839 2.092377 2.757650 3.748931 3.998265 13 H 3.246167 2.128699 1.084547 2.187739 3.293394 14 H 2.624081 2.125931 1.083131 2.180924 3.308264 15 H 3.956040 3.282785 2.181129 1.083109 2.123961 16 H 4.426955 3.316618 2.187171 1.084615 2.129838 6 7 8 9 10 6 C 0.000000 7 H 4.469313 0.000000 8 H 3.829533 2.411906 0.000000 9 H 2.070181 4.319159 2.656645 0.000000 10 H 1.074697 4.777168 4.474387 3.040068 0.000000 11 H 1.073353 4.773283 4.283453 2.413667 1.824661 12 H 4.188580 1.824803 3.040011 4.512149 4.121731 13 H 4.416237 4.139112 2.477462 3.474302 4.724199 14 H 4.002627 3.691503 3.058005 3.928688 3.938286 15 H 2.615677 4.917577 3.914563 3.058968 2.431770 16 H 3.239981 5.302615 3.519705 2.486993 3.581988 11 12 13 14 15 11 H 0.000000 12 H 4.815078 0.000000 13 H 5.284142 3.594971 0.000000 14 H 4.966971 2.445414 1.744446 0.000000 15 H 3.683924 3.884067 2.880084 2.269353 0.000000 16 H 4.135747 4.718482 2.285127 2.856487 1.744571 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): 5.1858388 2.4925842 1.9154047 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 220.4684832011 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= 8.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000017 -0.000204 -0.000043 Rot= 1.000000 -0.000125 0.000064 -0.000016 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722930. 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) = -231.682330033 A.U. after 10 cycles NFock= 10 Conv=0.54D-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=4698858. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-02 3.70D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-06 6.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.61D-08 4.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-10 3.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-12 2.13D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001102315 -0.000662603 -0.000023880 2 6 -0.000170875 0.000503437 0.000130023 3 6 -0.000017309 0.000172029 -0.000107028 4 6 -0.000033781 0.000303927 0.000260359 5 6 0.000241752 0.000279965 0.000106235 6 6 0.001091559 -0.000551014 -0.000290234 7 1 -0.000107705 -0.000035810 0.000005739 8 1 0.000043148 0.000102311 0.000167562 9 1 -0.000025220 0.000043618 0.000078361 10 1 0.000141264 -0.000074293 -0.000111708 11 1 0.000110798 -0.000061749 -0.000035200 12 1 -0.000154483 -0.000123683 -0.000184854 13 1 0.000022203 0.000034287 -0.000031828 14 1 -0.000015786 -0.000012222 -0.000034492 15 1 -0.000026346 0.000054676 0.000012918 16 1 0.000003098 0.000027122 0.000058028 ------------------------------------------------------------------- Cartesian Forces: Max 0.001102315 RMS 0.000291806 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 = 0.000000165 at pt 13 Maximum DWI gradient std dev = 0.072661441 at pt 95 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 = 0.29041 NET REACTION COORDINATE UP TO THIS POINT = 11.03933 # 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 -2.001112 1.059375 0.196494 2 6 0 -1.396589 0.083893 -0.446600 3 6 0 -0.792389 -1.132051 0.214432 4 6 0 0.786185 -1.122263 0.244626 5 6 0 1.403961 0.068336 -0.449002 6 6 0 2.000292 1.061741 0.174118 7 1 0 -2.406736 1.910055 -0.317218 8 1 0 -1.302153 0.134066 -1.517327 9 1 0 1.329006 0.083260 -1.522266 10 1 0 2.089504 1.086605 1.244763 11 1 0 2.419015 1.894863 -0.357562 12 1 0 -2.110773 1.051680 1.265710 13 1 0 -1.130022 -2.022458 -0.304877 14 1 0 -1.156581 -1.198383 1.232387 15 1 0 1.112067 -1.132856 1.277526 16 1 0 1.152530 -2.033428 -0.216100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315517 0.000000 3 C 2.502735 1.510146 0.000000 4 C 3.539899 2.587877 1.578892 0.000000 5 C 3.604629 2.800595 2.589407 1.510064 0.000000 6 C 4.001467 3.588910 3.551536 2.499780 1.315577 7 H 1.073352 2.090933 3.484706 4.439072 4.234466 8 H 2.069281 1.076054 2.204973 3.007324 2.910102 9 H 3.872548 2.930176 2.998903 2.206773 1.075982 10 H 4.222884 4.002372 3.780121 2.752819 2.091813 11 H 4.532388 4.224497 4.450000 3.483076 2.091626 12 H 1.074852 2.092528 2.758986 3.763111 4.032438 13 H 3.241584 2.127876 1.084667 2.187271 3.288353 14 H 2.623696 2.126225 1.083175 2.180781 3.314819 15 H 3.958079 3.278177 2.181082 1.083141 2.123432 16 H 4.436341 3.321775 2.186446 1.084757 2.129524 6 7 8 9 10 6 C 0.000000 7 H 4.514747 0.000000 8 H 3.824619 2.411328 0.000000 9 H 2.070210 4.329560 2.631655 0.000000 10 H 1.074643 4.830530 4.476585 3.039985 0.000000 11 H 1.073362 4.825943 4.276980 2.413827 1.824638 12 H 4.253531 1.824846 3.039930 4.532408 4.200474 13 H 4.420473 4.134586 2.479972 3.458743 4.736349 14 H 4.024169 3.691415 3.059010 3.925413 3.969684 15 H 2.612031 4.917772 3.904453 3.060202 2.425379 16 H 3.232807 5.313158 3.523733 2.493508 3.570244 11 12 13 14 15 11 H 0.000000 12 H 4.885176 0.000000 13 H 5.286194 3.588723 0.000000 14 H 4.988086 2.444253 1.744416 0.000000 15 H 3.680857 3.893460 2.884849 2.270043 0.000000 16 H 4.129826 4.728932 2.284305 2.850862 1.744588 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): 5.2333117 2.4587940 1.9009364 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 220.2501108295 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= 8.26D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000027 -0.000208 -0.000047 Rot= 1.000000 -0.000123 0.000101 -0.000026 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722930. 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) = -231.682510374 A.U. after 10 cycles NFock= 10 Conv=0.61D-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=4698858. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-02 3.87D-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= 1.01D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-06 6.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-08 3.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.16D-10 3.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-12 2.11D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000944042 -0.000631011 0.000044361 2 6 -0.000160660 0.000516660 0.000134255 3 6 -0.000032475 0.000104954 -0.000195417 4 6 -0.000042386 0.000298136 0.000340285 5 6 0.000260300 0.000185959 0.000099004 6 6 0.000932435 -0.000463511 -0.000337028 7 1 -0.000091608 -0.000028213 0.000018605 8 1 0.000034068 0.000105807 0.000185644 9 1 -0.000010724 0.000019741 0.000050947 10 1 0.000113065 -0.000050419 -0.000083518 11 1 0.000094911 -0.000067959 -0.000039569 12 1 -0.000129062 -0.000122920 -0.000195807 13 1 0.000037167 0.000052046 -0.000042548 14 1 -0.000016056 -0.000028668 -0.000068103 15 1 -0.000043979 0.000068240 0.000001620 16 1 -0.000000954 0.000041158 0.000087268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944042 RMS 0.000264711 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 = 0.000000176 at pt 11 Maximum DWI gradient std dev = 0.081072058 at pt 190 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 = 0.29006 NET REACTION COORDINATE UP TO THIS POINT = 11.32939 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023268 1.050699 0.199627 2 6 0 -1.396574 0.090534 -0.445313 3 6 0 -0.793046 -1.129816 0.208281 4 6 0 0.784677 -1.115030 0.252936 5 6 0 1.407847 0.068015 -0.448843 6 6 0 2.020903 1.055448 0.167590 7 1 0 -2.428990 1.903597 -0.310337 8 1 0 -1.284465 0.156269 -1.513475 9 1 0 1.325482 0.081061 -1.521552 10 1 0 2.118779 1.081067 1.237403 11 1 0 2.445714 1.882399 -0.368906 12 1 0 -2.152392 1.027537 1.266473 13 1 0 -1.122799 -2.015316 -0.324624 14 1 0 -1.166450 -1.209649 1.222022 15 1 0 1.101468 -1.112197 1.288792 16 1 0 1.157235 -2.031121 -0.193248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315526 0.000000 3 C 2.503631 1.510194 0.000000 4 C 3.546517 2.588203 1.578424 0.000000 5 C 3.627496 2.804513 2.590470 1.510109 0.000000 6 C 4.044300 3.603589 3.563052 2.499302 1.315618 7 H 1.073363 2.090765 3.485237 4.444889 4.255568 8 H 2.068950 1.076038 2.204529 3.002958 2.896510 9 H 3.888031 2.927109 2.991104 2.207241 1.075946 10 H 4.270182 4.021243 3.798134 2.751699 2.091680 11 H 4.581130 4.240259 4.460510 3.482860 2.091782 12 H 1.074882 2.092713 2.760755 3.774152 4.066730 13 H 3.238230 2.126999 1.084821 2.186906 3.280224 14 H 2.624614 2.126838 1.083271 2.180591 3.324337 15 H 3.953274 3.270152 2.181054 1.083219 2.122768 16 H 4.446073 3.329699 2.185673 1.084943 2.129438 6 7 8 9 10 6 C 0.000000 7 H 4.555141 0.000000 8 H 3.815751 2.410525 0.000000 9 H 2.070323 4.345657 2.611043 0.000000 10 H 1.074587 4.873834 4.472656 3.039929 0.000000 11 H 1.073378 4.875102 4.266591 2.414194 1.824623 12 H 4.315636 1.824916 3.039822 4.556809 4.271606 13 H 4.422073 4.130886 2.480985 3.438243 4.747141 14 H 4.049902 3.692483 3.059837 3.924647 4.005040 15 H 2.607900 4.910841 3.892863 3.061386 2.418257 16 H 3.225374 5.325103 3.534059 2.500802 3.557674 11 12 13 14 15 11 H 0.000000 12 H 4.954577 0.000000 13 H 5.284736 3.584775 0.000000 14 H 5.013935 2.445211 1.744454 0.000000 15 H 3.677304 3.894427 2.892422 2.270992 0.000000 16 H 4.123915 4.737067 2.283871 2.842062 1.744699 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): 5.2791258 2.4279702 1.8876202 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 220.0489670038 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= 8.28D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000042 -0.000195 -0.000050 Rot= 1.000000 -0.000115 0.000156 -0.000042 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722903. 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) = -231.682679689 A.U. after 10 cycles NFock= 10 Conv=0.60D-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=4698826. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-02 3.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.38D-06 6.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-08 4.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-10 3.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-12 2.10D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.00D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000818152 -0.000603095 0.000152477 2 6 -0.000126567 0.000541005 0.000132759 3 6 -0.000054935 0.000005209 -0.000322979 4 6 -0.000057941 0.000294529 0.000478299 5 6 0.000276317 0.000049028 0.000079721 6 6 0.000800277 -0.000355973 -0.000406439 7 1 -0.000075244 -0.000021281 0.000040709 8 1 0.000030787 0.000113555 0.000216588 9 1 0.000002678 -0.000014030 0.000024642 10 1 0.000088124 -0.000019535 -0.000056740 11 1 0.000079639 -0.000080586 -0.000043918 12 1 -0.000110332 -0.000126220 -0.000214807 13 1 0.000068124 0.000095970 -0.000048178 14 1 -0.000009173 -0.000049862 -0.000138499 15 1 -0.000077608 0.000091683 -0.000035215 16 1 -0.000015993 0.000079602 0.000141580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818152 RMS 0.000253160 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 = 0.000000210 at pt 13 Maximum DWI gradient std dev = 0.100415327 at pt 26 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 = 0.28936 NET REACTION COORDINATE UP TO THIS POINT = 11.61874 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.042195 1.042485 0.204893 2 6 0 -1.395729 0.098074 -0.443712 3 6 0 -0.793939 -1.129070 0.198819 4 6 0 0.782493 -1.107212 0.263985 5 6 0 1.412553 0.065595 -0.448870 6 6 0 2.037626 1.050628 0.159375 7 1 0 -2.446547 1.899516 -0.299243 8 1 0 -1.266414 0.181907 -1.508633 9 1 0 1.327591 0.071842 -1.521447 10 1 0 2.138940 1.081779 1.228692 11 1 0 2.469589 1.869704 -0.383497 12 1 0 -2.190117 1.001652 1.268790 13 1 0 -1.112400 -2.007177 -0.353233 14 1 0 -1.179949 -1.228082 1.206294 15 1 0 1.085977 -1.085345 1.303731 16 1 0 1.163690 -2.029884 -0.161431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315492 0.000000 3 C 2.504762 1.510258 0.000000 4 C 3.550148 2.588088 1.577929 0.000000 5 C 3.649247 2.808475 2.591396 1.510171 0.000000 6 C 4.080083 3.613724 3.573570 2.498515 1.315663 7 H 1.073385 2.090522 3.485902 4.447959 4.275314 8 H 2.068479 1.076014 2.203925 3.000336 2.883312 9 H 3.908690 2.928937 2.983688 2.207956 1.075955 10 H 4.304834 4.032182 3.814481 2.749962 2.091527 11 H 4.624574 4.252408 4.470162 3.482464 2.091986 12 H 1.074906 2.092885 2.762993 3.780655 4.099487 13 H 3.236737 2.126157 1.085012 2.186667 3.268168 14 H 2.627117 2.127856 1.083426 2.180306 3.336801 15 H 3.939614 3.257745 2.181015 1.083353 2.122011 16 H 4.455485 3.340436 2.184848 1.085179 2.129692 6 7 8 9 10 6 C 0.000000 7 H 4.586802 0.000000 8 H 3.801790 2.409465 0.000000 9 H 2.070588 4.367870 2.596370 0.000000 10 H 1.074558 4.902037 4.460847 3.039988 0.000000 11 H 1.073399 4.916948 4.251153 2.414828 1.824640 12 H 4.371157 1.825004 3.039620 4.585220 4.329984 13 H 4.419910 4.128573 2.480072 3.411833 4.755559 14 H 4.079381 3.694967 3.060453 3.926593 4.043635 15 H 2.603377 4.894654 3.879312 3.062531 2.410558 16 H 3.218110 5.337882 3.551391 2.508737 3.544855 11 12 13 14 15 11 H 0.000000 12 H 5.019604 0.000000 13 H 5.278424 3.584060 0.000000 14 H 5.044090 2.448686 1.744613 0.000000 15 H 3.673341 3.884530 2.903130 2.272507 0.000000 16 H 4.118430 4.741705 2.284270 2.829524 1.744963 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): 5.3194411 2.4024380 1.8766339 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 219.8838817641 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000059 -0.000155 -0.000051 Rot= 1.000000 -0.000095 0.000219 -0.000061 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722903. 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) = -231.682856008 A.U. after 10 cycles NFock= 10 Conv=0.60D-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=4698826. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-02 3.73D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.83D-06 6.28D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.65D-08 4.66D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-10 3.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-12 2.09D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-15 1.18D-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 -0.000745563 -0.000573365 0.000301937 2 6 -0.000063514 0.000567343 0.000126231 3 6 -0.000082920 -0.000125613 -0.000494723 4 6 -0.000085047 0.000295811 0.000680268 5 6 0.000300719 -0.000126108 0.000048955 6 6 0.000701645 -0.000242041 -0.000497708 7 1 -0.000058372 -0.000019321 0.000073430 8 1 0.000036187 0.000124402 0.000246383 9 1 0.000018750 -0.000057080 0.000019967 10 1 0.000063687 0.000016111 -0.000053737 11 1 0.000067785 -0.000098182 -0.000047337 12 1 -0.000102944 -0.000132405 -0.000225647 13 1 0.000117699 0.000171226 -0.000044614 14 1 0.000007608 -0.000073711 -0.000250927 15 1 -0.000129781 0.000124596 -0.000105475 16 1 -0.000045936 0.000148337 0.000222996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745563 RMS 0.000269034 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 = 0.000000323 at pt 9 Maximum DWI gradient std dev = 0.131946686 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28905 NET REACTION COORDINATE UP TO THIS POINT = 11.90779 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.057190 1.035100 0.211858 2 6 0 -1.394103 0.105975 -0.441888 3 6 0 -0.794821 -1.129636 0.186761 4 6 0 0.779614 -1.099192 0.276921 5 6 0 1.417730 0.061239 -0.449034 6 6 0 2.049911 1.047417 0.150085 7 1 0 -2.458876 1.897806 -0.284730 8 1 0 -1.248790 0.209249 -1.502980 9 1 0 1.334672 0.056330 -1.521832 10 1 0 2.149741 1.088416 1.219223 11 1 0 2.489624 1.857366 -0.400237 12 1 0 -2.222432 0.975526 1.272314 13 1 0 -1.099151 -1.998200 -0.388229 14 1 0 -1.195681 -1.251935 1.186015 15 1 0 1.066437 -1.054080 1.320783 16 1 0 1.170880 -2.029354 -0.122855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315425 0.000000 3 C 2.506050 1.510322 0.000000 4 C 3.550618 2.587307 1.577308 0.000000 5 C 3.668822 2.812198 2.591873 1.510233 0.000000 6 C 4.107584 3.619112 3.582375 2.497534 1.315730 7 H 1.073412 2.090240 3.486659 4.448064 4.292791 8 H 2.067899 1.075964 2.203163 2.999081 2.871069 9 H 3.932989 2.935125 2.976667 2.208809 1.076020 10 H 4.326187 4.035258 3.828339 2.747874 2.091415 11 H 4.660933 4.260568 4.478206 3.481942 2.092226 12 H 1.074905 2.093021 2.765539 3.782531 4.129133 13 H 3.237105 2.125423 1.085188 2.186412 3.252641 14 H 2.630914 2.129168 1.083584 2.179810 3.350781 15 H 3.918090 3.241449 2.180825 1.083490 2.121226 16 H 4.463557 3.352693 2.183881 1.085408 2.130236 6 7 8 9 10 6 C 0.000000 7 H 4.608838 0.000000 8 H 3.783725 2.408249 0.000000 9 H 2.071021 4.394595 2.588052 0.000000 10 H 1.074571 4.914910 4.442222 3.040218 0.000000 11 H 1.073415 4.950013 4.231792 2.415703 1.824680 12 H 4.417859 1.825073 3.039312 4.615752 4.373952 13 H 4.413860 4.127763 2.477477 3.380775 4.760924 14 H 4.110236 3.698597 3.060813 3.930227 4.082915 15 H 2.598855 4.870230 3.863925 3.063564 2.402946 16 H 3.211497 5.350133 3.573639 2.516752 3.532680 11 12 13 14 15 11 H 0.000000 12 H 5.077257 0.000000 13 H 5.267337 3.586392 0.000000 14 H 5.075965 2.454231 1.744842 0.000000 15 H 3.669318 3.865011 2.915795 2.274750 0.000000 16 H 4.113711 4.742401 2.285703 2.813918 1.745324 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): 5.3524249 2.3829929 1.8684901 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 219.7651999719 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= 8.34D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000073 -0.000095 -0.000051 Rot= 1.000000 -0.000068 0.000264 -0.000075 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722875. 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) = -231.683061166 A.U. after 10 cycles NFock= 10 Conv=0.83D-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=4698788. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-02 3.82D-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= 9.97D-04 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-05 6.32D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-08 4.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-10 3.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 2.08D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-15 1.18D-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 -0.000721922 -0.000554186 0.000467978 2 6 0.000013672 0.000601583 0.000125289 3 6 -0.000104017 -0.000248431 -0.000704066 4 6 -0.000130949 0.000323818 0.000912899 5 6 0.000349237 -0.000301514 0.000021066 6 6 0.000625050 -0.000155915 -0.000607479 7 1 -0.000042716 -0.000022127 0.000109672 8 1 0.000049266 0.000139282 0.000257286 9 1 0.000041064 -0.000101427 0.000044659 10 1 0.000036437 0.000049340 -0.000085237 11 1 0.000062820 -0.000114347 -0.000053543 12 1 -0.000107223 -0.000142103 -0.000213735 13 1 0.000169095 0.000246306 -0.000045937 14 1 0.000021973 -0.000098761 -0.000363232 15 1 -0.000185244 0.000161462 -0.000174167 16 1 -0.000076544 0.000217019 0.000308547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912899 RMS 0.000311017 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 = 0.000000475 at pt 11 Maximum DWI gradient std dev = 0.141966596 at pt 26 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 = 0.28966 NET REACTION COORDINATE UP TO THIS POINT = 12.19746 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.069019 1.028436 0.219813 2 6 0 -1.392003 0.113813 -0.439938 3 6 0 -0.795473 -1.130949 0.173207 4 6 0 0.776132 -1.091159 0.290705 5 6 0 1.423115 0.055541 -0.449195 6 6 0 2.058752 1.045383 0.140335 7 1 0 -2.467280 1.897674 -0.268119 8 1 0 -1.232042 0.236832 -1.496743 9 1 0 1.345101 0.036603 -1.522304 10 1 0 2.153657 1.099136 1.209385 11 1 0 2.506461 1.845481 -0.417905 12 1 0 -2.249986 0.949978 1.276452 13 1 0 -1.083786 -1.988495 -0.426284 14 1 0 -1.212031 -1.278556 1.162700 15 1 0 1.044265 -1.020589 1.338218 16 1 0 1.177730 -2.028899 -0.080595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315354 0.000000 3 C 2.507396 1.510373 0.000000 4 C 3.548604 2.585847 1.576494 0.000000 5 C 3.686340 2.815736 2.591771 1.510285 0.000000 6 C 4.128571 3.621084 3.589444 2.496505 1.315815 7 H 1.073436 2.089953 3.487444 4.445799 4.308296 8 H 2.067300 1.075898 2.202306 2.998549 2.860084 9 H 3.959157 2.944353 2.969848 2.209655 1.076108 10 H 4.337655 4.032720 3.839833 2.745713 2.091332 11 H 4.691404 4.265816 4.484565 3.481382 2.092488 12 H 1.074890 2.093155 2.768214 3.780915 4.155664 13 H 3.238827 2.124826 1.085311 2.185997 3.234681 14 H 2.635465 2.130617 1.083699 2.179056 3.364821 15 H 3.891256 3.222438 2.180382 1.083586 2.120479 16 H 4.469779 3.365096 2.182719 1.085588 2.130955 6 7 8 9 10 6 C 0.000000 7 H 4.623657 0.000000 8 H 3.763390 2.407016 0.000000 9 H 2.071547 4.423891 2.585036 0.000000 10 H 1.074599 4.916680 4.419237 3.040537 0.000000 11 H 1.073420 4.976270 4.210469 2.416712 1.824711 12 H 4.457027 1.825115 3.038978 4.646712 4.406679 13 H 4.404659 4.128121 2.473852 3.346905 4.763394 14 H 4.140525 3.702881 3.060954 3.934186 4.121099 15 H 2.594677 4.840199 3.847035 3.064432 2.395952 16 H 3.205655 5.360899 3.598057 2.524448 3.521518 11 12 13 14 15 11 H 0.000000 12 H 5.128017 0.000000 13 H 5.252554 3.590815 0.000000 14 H 5.107358 2.461026 1.745088 0.000000 15 H 3.665562 3.839145 2.928978 2.277767 0.000000 16 H 4.109760 4.739675 2.288141 2.796383 1.745719 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): 5.3796088 2.3682952 1.8626793 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 219.6868209633 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= 8.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000080 -0.000038 -0.000054 Rot= 1.000000 -0.000044 0.000286 -0.000083 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722875. 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) = -231.683310390 A.U. after 10 cycles NFock= 10 Conv=0.75D-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=4698788. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-02 3.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.93D-04 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 6.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-08 4.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.16D-10 3.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 2.05D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-15 1.19D-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 -0.000723537 -0.000563641 0.000628563 2 6 0.000083570 0.000654905 0.000136469 3 6 -0.000108315 -0.000334045 -0.000935256 4 6 -0.000197350 0.000390650 0.001140424 5 6 0.000420355 -0.000458871 0.000008441 6 6 0.000561979 -0.000105426 -0.000731376 7 1 -0.000030777 -0.000025125 0.000142921 8 1 0.000064362 0.000158936 0.000255722 9 1 0.000067370 -0.000142583 0.000077688 10 1 0.000008301 0.000078091 -0.000128989 11 1 0.000063987 -0.000127524 -0.000065142 12 1 -0.000116946 -0.000156698 -0.000190430 13 1 0.000209055 0.000296477 -0.000062781 14 1 0.000025135 -0.000124264 -0.000443588 15 1 -0.000231016 0.000197740 -0.000212331 16 1 -0.000096172 0.000261378 0.000379665 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140424 RMS 0.000365359 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 = 0.000000566 at pt 13 Maximum DWI gradient std dev = 0.130436635 at pt 18 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 = 0.29021 NET REACTION COORDINATE UP TO THIS POINT = 12.48767 # 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 -2.078746 1.022209 0.228289 2 6 0 -1.389687 0.121451 -0.437918 3 6 0 -0.795798 -1.132539 0.158876 4 6 0 0.772143 -1.083116 0.304738 5 6 0 1.428626 0.048979 -0.449238 6 6 0 2.065349 1.044055 0.130423 7 1 0 -2.473247 1.898367 -0.250269 8 1 0 -1.216198 0.264102 -1.490046 9 1 0 1.357660 0.014256 -1.522533 10 1 0 2.153134 1.112386 1.199271 11 1 0 2.521179 1.833848 -0.435862 12 1 0 -2.274123 0.925043 1.280786 13 1 0 -1.066862 -1.978087 -0.465350 14 1 0 -1.228103 -1.306200 1.137415 15 1 0 1.020428 -0.986148 1.355094 16 1 0 1.183670 -2.028081 -0.036586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315295 0.000000 3 C 2.508727 1.510417 0.000000 4 C 3.544828 2.583802 1.575487 0.000000 5 C 3.702415 2.819267 2.591110 1.510328 0.000000 6 C 4.145308 3.620978 3.595070 2.495521 1.315902 7 H 1.073453 2.089676 3.488212 4.441827 4.322549 8 H 2.066734 1.075835 2.201428 2.998291 2.850377 9 H 3.986255 2.955638 2.963049 2.210424 1.076199 10 H 4.342781 4.026652 3.849456 2.743639 2.091251 11 H 4.717962 4.269331 4.489488 3.480847 2.092752 12 H 1.074878 2.093306 2.770878 3.776918 4.179811 13 H 3.241423 2.124389 1.085397 2.185394 3.215076 14 H 2.640377 2.132129 1.083782 2.178096 3.378193 15 H 3.861096 3.201612 2.179689 1.083649 2.119841 16 H 4.474124 3.376939 2.181397 1.085732 2.131775 6 7 8 9 10 6 C 0.000000 7 H 4.633964 0.000000 8 H 3.742031 2.405835 0.000000 9 H 2.072094 4.454702 2.586160 0.000000 10 H 1.074622 4.911449 4.393678 3.040870 0.000000 11 H 1.073421 4.998289 4.188484 2.417757 1.824726 12 H 4.490936 1.825141 3.038677 4.677390 4.431968 13 H 4.393066 4.129295 2.469760 3.311400 4.763440 14 H 4.169479 3.707466 3.060971 3.937651 4.157661 15 H 2.591023 4.806597 3.828895 3.065170 2.389801 16 H 3.200510 5.369887 3.622984 2.531689 3.511372 11 12 13 14 15 11 H 0.000000 12 H 5.173754 0.000000 13 H 5.235051 3.596475 0.000000 14 H 5.137336 2.468432 1.745362 0.000000 15 H 3.662260 3.809493 2.941894 2.281602 0.000000 16 H 4.106440 4.734209 2.291556 2.777776 1.746151 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): 5.4032605 2.3566810 1.8584806 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 219.6374945100 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= 8.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000084 0.000007 -0.000058 Rot= 1.000000 -0.000026 0.000294 -0.000087 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722875. 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) = -231.683609365 A.U. after 10 cycles NFock= 10 Conv=0.53D-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=4698788. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-02 4.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.90D-04 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-05 6.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.17D-08 4.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.16D-10 3.05D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-12 2.02D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000737012 -0.000600173 0.000776926 2 6 0.000138976 0.000720743 0.000155425 3 6 -0.000095593 -0.000383388 -0.001168688 4 6 -0.000278983 0.000484640 0.001347229 5 6 0.000502355 -0.000603344 0.000011437 6 6 0.000512627 -0.000077473 -0.000859450 7 1 -0.000022908 -0.000027164 0.000172552 8 1 0.000077883 0.000180915 0.000253029 9 1 0.000094095 -0.000180621 0.000106435 10 1 -0.000017799 0.000103748 -0.000169180 11 1 0.000068450 -0.000139847 -0.000079672 12 1 -0.000127464 -0.000174815 -0.000168578 13 1 0.000239159 0.000326578 -0.000088623 14 1 0.000021431 -0.000147554 -0.000497743 15 1 -0.000267120 0.000231139 -0.000226911 16 1 -0.000108097 0.000286617 0.000435813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001347229 RMS 0.000422727 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 = 0.000000446 at pt 11 Maximum DWI gradient std dev = 0.114324322 at pt 12 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 = 0.29044 NET REACTION COORDINATE UP TO THIS POINT = 12.77810 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.087149 1.016175 0.237047 2 6 0 -1.387305 0.128883 -0.435858 3 6 0 -0.795770 -1.134118 0.144138 4 6 0 0.767712 -1.075024 0.318743 5 6 0 1.434260 0.041826 -0.449089 6 6 0 2.070533 1.043120 0.120454 7 1 0 -2.477809 1.899402 -0.231598 8 1 0 -1.201146 0.290967 -1.482935 9 1 0 1.371679 -0.009834 -1.522316 10 1 0 2.149748 1.127261 1.188859 11 1 0 2.534601 1.822246 -0.453860 12 1 0 -2.295922 0.900501 1.285085 13 1 0 -1.048721 -1.966970 -0.504404 14 1 0 -1.243500 -1.333929 1.110753 15 1 0 0.995465 -0.951378 1.370996 16 1 0 1.188452 -2.026664 0.008184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315246 0.000000 3 C 2.509991 1.510457 0.000000 4 C 3.539777 2.581261 1.574311 0.000000 5 C 3.717588 2.822938 2.589941 1.510366 0.000000 6 C 4.159404 3.619662 3.599530 2.494633 1.315984 7 H 1.073468 2.089416 3.488936 4.436608 4.336147 8 H 2.066221 1.075777 2.200583 2.998062 2.841878 9 H 4.013919 2.968438 2.956166 2.211086 1.076291 10 H 4.343913 4.018359 3.857635 2.741748 2.091164 11 H 4.742117 4.271902 4.493223 3.480371 2.093005 12 H 1.074871 2.093472 2.773425 3.771255 4.202253 13 H 3.244571 2.124132 1.085465 2.184621 3.194294 14 H 2.645391 2.133660 1.083850 2.176990 3.390605 15 H 3.828788 3.179509 2.178784 1.083696 2.119364 16 H 4.476696 3.387931 2.179967 1.085858 2.132644 6 7 8 9 10 6 C 0.000000 7 H 4.641613 0.000000 8 H 3.720279 2.404740 0.000000 9 H 2.072632 4.486613 2.590649 0.000000 10 H 1.074637 4.901855 4.366504 3.041192 0.000000 11 H 1.073421 5.017929 4.166487 2.418781 1.824731 12 H 4.521353 1.825161 3.038421 4.707601 4.452489 13 H 4.379593 4.131047 2.465571 3.274884 4.761471 14 H 4.196887 3.712122 3.060931 3.940233 4.192574 15 H 2.587981 4.770627 3.809651 3.065827 2.384592 16 H 3.195973 5.377077 3.647606 2.538426 3.502188 11 12 13 14 15 11 H 0.000000 12 H 5.216080 0.000000 13 H 5.215449 3.602800 0.000000 14 H 5.165607 2.476017 1.745684 0.000000 15 H 3.659511 3.777573 2.954192 2.286271 0.000000 16 H 4.103621 4.726481 2.295921 2.758610 1.746637 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): 5.4250810 2.3469732 1.8553638 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 219.6084964838 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= 8.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000087 0.000044 -0.000064 Rot= 1.000000 -0.000013 0.000296 -0.000088 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722917. 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) = -231.683957571 A.U. after 10 cycles NFock= 10 Conv=0.57D-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=4698845. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-02 4.08D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.86D-04 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.47D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-08 4.02D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.16D-10 2.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-12 1.96D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-15 1.17D-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 -0.000757683 -0.000654841 0.000910328 2 6 0.000179985 0.000788565 0.000176626 3 6 -0.000068953 -0.000402831 -0.001388160 4 6 -0.000369114 0.000590632 0.001525348 5 6 0.000587365 -0.000738237 0.000027322 6 6 0.000476354 -0.000062813 -0.000982214 7 1 -0.000018403 -0.000029243 0.000199296 8 1 0.000088702 0.000202482 0.000253005 9 1 0.000119542 -0.000215579 0.000130777 10 1 -0.000040832 0.000126810 -0.000203877 11 1 0.000074292 -0.000152436 -0.000094202 12 1 -0.000136946 -0.000194254 -0.000152015 13 1 0.000263123 0.000345735 -0.000115449 14 1 0.000016061 -0.000166361 -0.000536267 15 1 -0.000296090 0.000260314 -0.000230492 16 1 -0.000117403 0.000302058 0.000479974 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525348 RMS 0.000478255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000485 at pt 23 Maximum DWI gradient std dev = 0.099666727 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 13.06863 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.094730 1.010165 0.245967 2 6 0 -1.384939 0.136140 -0.433776 3 6 0 -0.795390 -1.135513 0.129184 4 6 0 0.762882 -1.066845 0.332588 5 6 0 1.440037 0.034227 -0.448697 6 6 0 2.074825 1.042390 0.110458 7 1 0 -2.481617 1.900487 -0.212295 8 1 0 -1.186772 0.317477 -1.475425 9 1 0 1.386808 -0.035206 -1.521520 10 1 0 2.144438 1.143267 1.178093 11 1 0 2.547264 1.810504 -0.471810 12 1 0 -2.316102 0.876117 1.289219 13 1 0 -1.029585 -1.955142 -0.542924 14 1 0 -1.258056 -1.361225 1.083049 15 1 0 0.969691 -0.916594 1.385746 16 1 0 1.191970 -2.024531 0.053188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315209 0.000000 3 C 2.511147 1.510495 0.000000 4 C 3.533755 2.578299 1.572991 0.000000 5 C 3.732237 2.826853 2.588314 1.510398 0.000000 6 C 4.171881 3.617658 3.603019 2.493874 1.316056 7 H 1.073480 2.089180 3.489594 4.430432 4.349503 8 H 2.065768 1.075726 2.199802 2.997735 2.834524 9 H 4.042019 2.982470 2.949150 2.211623 1.076384 10 H 4.342479 4.008607 3.864665 2.740103 2.091076 11 H 4.764856 4.274010 4.495947 3.479972 2.093238 12 H 1.074871 2.093644 2.775771 3.764358 4.223472 13 H 3.248066 2.124065 1.085527 2.183698 3.172618 14 H 2.650325 2.135173 1.083912 2.175786 3.401946 15 H 3.795020 3.156453 2.177702 1.083737 2.119072 16 H 4.477605 3.397955 2.178469 1.085976 2.133521 6 7 8 9 10 6 C 0.000000 7 H 4.647759 0.000000 8 H 3.698451 2.403755 0.000000 9 H 2.073145 4.519478 2.598043 0.000000 10 H 1.074647 4.889473 4.338208 3.041498 0.000000 11 H 1.073421 5.036376 4.144804 2.419751 1.824734 12 H 4.549436 1.825178 3.038211 4.737331 4.469914 13 H 4.364570 4.133229 2.461517 3.237709 4.757779 14 H 4.222724 3.716690 3.060868 3.941752 4.225929 15 H 2.585594 4.732991 3.789402 3.066435 2.380373 16 H 3.191977 5.382517 3.671522 2.544618 3.493931 11 12 13 14 15 11 H 0.000000 12 H 5.256104 0.000000 13 H 5.194131 3.609419 0.000000 14 H 5.192101 2.483480 1.746060 0.000000 15 H 3.657364 3.744272 2.965714 2.291763 0.000000 16 H 4.101212 4.716790 2.301189 2.739200 1.747182 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): 5.4461947 2.3384290 1.8529842 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 219.5941121572 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= 8.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000090 0.000073 -0.000070 Rot= 1.000000 -0.000003 0.000294 -0.000089 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722917. 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) = -231.684351127 A.U. after 10 cycles NFock= 10 Conv=0.73D-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=4698849. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-02 4.15D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.83D-04 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-05 6.51D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.42D-08 3.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-10 2.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-12 1.94D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000783380 -0.000720275 0.001026204 2 6 0.000207785 0.000851755 0.000196631 3 6 -0.000032012 -0.000396847 -0.001582614 4 6 -0.000461578 0.000697620 0.001669541 5 6 0.000671109 -0.000862650 0.000053982 6 6 0.000451368 -0.000057228 -0.001093358 7 1 -0.000016628 -0.000032230 0.000223367 8 1 0.000096545 0.000221840 0.000255571 9 1 0.000143029 -0.000246984 0.000152886 10 1 -0.000060644 0.000147096 -0.000234535 11 1 0.000080495 -0.000165307 -0.000106986 12 1 -0.000144696 -0.000213342 -0.000140643 13 1 0.000282598 0.000358944 -0.000138613 14 1 0.000011732 -0.000179389 -0.000564619 15 1 -0.000319045 0.000284214 -0.000230347 16 1 -0.000126678 0.000312784 0.000513531 ------------------------------------------------------------------- Cartesian Forces: Max 0.001669541 RMS 0.000528895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000510 at pt 23 Maximum DWI gradient std dev = 0.088357727 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 13.35919 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.101814 1.004062 0.254984 2 6 0 -1.382641 0.143261 -0.431687 3 6 0 -0.794671 -1.136615 0.114127 4 6 0 0.757693 -1.058556 0.346204 5 6 0 1.445981 0.026266 -0.448028 6 6 0 2.078551 1.041750 0.100437 7 1 0 -2.485091 1.901437 -0.192452 8 1 0 -1.172995 0.343706 -1.467521 9 1 0 1.402859 -0.061609 -1.520048 10 1 0 2.137775 1.160126 1.166909 11 1 0 2.559517 1.798501 -0.489678 12 1 0 -2.335133 0.851704 1.293111 13 1 0 -1.009623 -1.942609 -0.580617 14 1 0 -1.271705 -1.387776 1.054525 15 1 0 0.943327 -0.881987 1.399262 16 1 0 1.194185 -2.021631 0.098102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315182 0.000000 3 C 2.512162 1.510531 0.000000 4 C 3.526967 2.574977 1.571556 0.000000 5 C 3.746620 2.831088 2.586277 1.510424 0.000000 6 C 4.183391 3.615286 3.605672 2.493262 1.316119 7 H 1.073491 2.088974 3.490167 4.423500 4.362902 8 H 2.065382 1.075678 2.199110 2.997247 2.828280 9 H 4.070519 2.997584 2.941990 2.212022 1.076480 10 H 4.339364 3.997856 3.870737 2.738746 2.090990 11 H 4.786822 4.275956 4.497785 3.479662 2.093446 12 H 1.074876 2.093815 2.777848 3.756501 4.243788 13 H 3.251765 2.124188 1.085587 2.182648 3.150244 14 H 2.655040 2.136635 1.083971 2.174526 3.412184 15 H 3.760245 3.132673 2.176476 1.083775 2.118977 16 H 4.476946 3.406974 2.176938 1.086091 2.134372 6 7 8 9 10 6 C 0.000000 7 H 4.653136 0.000000 8 H 3.676726 2.402900 0.000000 9 H 2.073629 4.553264 2.608076 0.000000 10 H 1.074654 4.875273 4.309055 3.041788 0.000000 11 H 1.073423 5.054405 4.123621 2.420647 1.824739 12 H 4.575937 1.825192 3.038046 4.766612 4.485304 13 H 4.348224 4.135742 2.457748 3.200119 4.752570 14 H 4.247011 3.721045 3.060799 3.942137 4.257815 15 H 2.583881 4.694151 3.768234 3.067012 2.377166 16 H 3.188482 5.386275 3.694528 2.550225 3.486587 11 12 13 14 15 11 H 0.000000 12 H 5.294560 0.000000 13 H 5.171357 3.616078 0.000000 14 H 5.216818 2.490597 1.746487 0.000000 15 H 3.655842 3.710156 2.976383 2.298050 0.000000 16 H 4.099150 4.705336 2.307309 2.719767 1.747780 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): 5.4673502 2.3305731 1.8511120 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 219.5905100994 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= 8.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000092 0.000096 -0.000076 Rot= 1.000000 0.000005 0.000291 -0.000089 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722890. 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) = -231.684784184 A.U. after 10 cycles NFock= 10 Conv=0.84D-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=4698817. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-02 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= 9.80D-04 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-05 6.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-10 2.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 1.91D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-15 1.10D-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 -0.000812560 -0.000791140 0.001122141 2 6 0.000223427 0.000907039 0.000213538 3 6 0.000011524 -0.000368778 -0.001744816 4 6 -0.000550805 0.000798076 0.001776516 5 6 0.000750932 -0.000974234 0.000089454 6 6 0.000435716 -0.000058519 -0.001188870 7 1 -0.000017170 -0.000036506 0.000244569 8 1 0.000101366 0.000237956 0.000259815 9 1 0.000164187 -0.000274183 0.000174323 10 1 -0.000077254 0.000164248 -0.000262406 11 1 0.000086470 -0.000178046 -0.000117077 12 1 -0.000150418 -0.000230932 -0.000133594 13 1 0.000297819 0.000368230 -0.000155878 14 1 0.000009490 -0.000186052 -0.000584801 15 1 -0.000336014 0.000302036 -0.000229643 16 1 -0.000136710 0.000320807 0.000536731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776516 RMS 0.000572583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000524 at pt 23 Maximum DWI gradient std dev = 0.079715199 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 13.64975 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.108625 0.997783 0.264057 2 6 0 -1.380444 0.150284 -0.429601 3 6 0 -0.793633 -1.137345 0.099042 4 6 0 0.752182 -1.050149 0.359542 5 6 0 1.452116 0.017993 -0.447054 6 6 0 2.081925 1.041128 0.090386 7 1 0 -2.488527 1.902123 -0.172115 8 1 0 -1.159756 0.369727 -1.459225 9 1 0 1.419735 -0.088894 -1.517825 10 1 0 2.130117 1.177673 1.155246 11 1 0 2.571594 1.786152 -0.507451 12 1 0 -2.353332 0.827112 1.296708 13 1 0 -0.988983 -1.929384 -0.617296 14 1 0 -1.284427 -1.413367 1.025352 15 1 0 0.916558 -0.847692 1.411512 16 1 0 1.195091 -2.017953 0.142694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315166 0.000000 3 C 2.513007 1.510562 0.000000 4 C 3.519567 2.571357 1.570034 0.000000 5 C 3.760923 2.835701 2.583876 1.510441 0.000000 6 C 4.194371 3.612754 3.607583 2.492810 1.316171 7 H 1.073500 2.088800 3.490639 4.415967 4.376552 8 H 2.065069 1.075632 2.198524 2.996576 2.823133 9 H 4.099426 3.013709 2.934707 2.212272 1.076580 10 H 4.335148 3.986390 3.875976 2.737707 2.090911 11 H 4.808451 4.277935 4.498824 3.479445 2.093624 12 H 1.074886 2.093979 2.779596 3.747880 4.263428 13 H 3.255563 2.124498 1.085646 2.181496 3.127335 14 H 2.659420 2.138016 1.084028 2.173247 3.421321 15 H 3.724803 3.108355 2.175139 1.083812 2.119080 16 H 4.474811 3.414990 2.175408 1.086203 2.135168 6 7 8 9 10 6 C 0.000000 7 H 4.658246 0.000000 8 H 3.655211 2.402192 0.000000 9 H 2.074075 4.587984 2.620599 0.000000 10 H 1.074660 4.859896 4.279194 3.042062 0.000000 11 H 1.073426 5.072546 4.103061 2.421452 1.824749 12 H 4.601361 1.825203 3.037926 4.795487 4.499358 13 H 4.330732 4.138511 2.454367 3.162322 4.745998 14 H 4.269781 3.725085 3.060734 3.941379 4.288294 15 H 2.582847 4.654456 3.746240 3.067569 2.374974 16 H 3.185466 5.388427 3.716512 2.555203 3.480167 11 12 13 14 15 11 H 0.000000 12 H 5.331946 0.000000 13 H 5.147328 3.622586 0.000000 14 H 5.239780 2.497186 1.746956 0.000000 15 H 3.654955 3.675640 2.986169 2.305090 0.000000 16 H 4.097397 4.692276 2.314219 2.700485 1.748425 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): 5.4890702 2.3230833 1.8495826 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 219.5948821597 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= 8.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000095 0.000115 -0.000081 Rot= 1.000000 0.000012 0.000286 -0.000089 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685249668 A.U. after 10 cycles NFock= 10 Conv=0.90D-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=4698836. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-02 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= 9.76D-04 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-05 6.58D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-10 2.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 1.86D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 -0.000844016 -0.000863177 0.001196160 2 6 0.000227852 0.000953030 0.000226520 3 6 0.000058123 -0.000321743 -0.001870107 4 6 -0.000631798 0.000886562 0.001844630 5 6 0.000824946 -0.001070523 0.000131571 6 6 0.000427563 -0.000065129 -0.001266090 7 1 -0.000019721 -0.000042168 0.000262544 8 1 0.000103221 0.000250248 0.000264862 9 1 0.000182729 -0.000296536 0.000195870 10 1 -0.000090700 0.000177875 -0.000288229 11 1 0.000091789 -0.000190163 -0.000123926 12 1 -0.000153978 -0.000246199 -0.000130124 13 1 0.000308464 0.000374235 -0.000166373 14 1 0.000009554 -0.000186271 -0.000597338 15 1 -0.000346632 0.000313288 -0.000229475 16 1 -0.000147396 0.000326670 0.000549505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001870107 RMS 0.000607931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000528 at pt 23 Maximum DWI gradient std dev = 0.073522357 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 13.94033 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.115326 0.991269 0.273155 2 6 0 -1.378371 0.157248 -0.427525 3 6 0 -0.792298 -1.137646 0.083988 4 6 0 0.746389 -1.041625 0.372568 5 6 0 1.458469 0.009441 -0.445754 6 6 0 2.085094 1.040475 0.080296 7 1 0 -2.492148 1.902450 -0.151315 8 1 0 -1.147016 0.395606 -1.450534 9 1 0 1.437394 -0.116969 -1.514782 10 1 0 2.121701 1.195803 1.143046 11 1 0 2.583659 1.773391 -0.525114 12 1 0 -2.370929 0.802226 1.299965 13 1 0 -0.967808 -1.915490 -0.652836 14 1 0 -1.296223 -1.437839 0.995679 15 1 0 0.889554 -0.813823 1.422489 16 1 0 1.194703 -2.013514 0.186772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315160 0.000000 3 C 2.513656 1.510588 0.000000 4 C 3.511688 2.567498 1.568457 0.000000 5 C 3.775291 2.840746 2.581160 1.510447 0.000000 6 C 4.205132 3.610202 3.608823 2.492528 1.316214 7 H 1.073509 2.088665 3.490994 4.407965 4.390620 8 H 2.064835 1.075587 2.198055 2.995717 2.819088 9 H 4.128768 3.030817 2.927349 2.212367 1.076682 10 H 4.330236 3.974392 3.880461 2.737007 2.090841 11 H 4.830052 4.280085 4.499136 3.479326 2.093769 12 H 1.074899 2.094132 2.780967 3.738652 4.282561 13 H 3.259372 2.124987 1.085705 2.180267 3.104040 14 H 2.663369 2.139289 1.084083 2.171984 3.429384 15 H 3.688987 3.083669 2.173723 1.083846 2.119377 16 H 4.471294 3.422028 2.173909 1.086312 2.135886 6 7 8 9 10 6 C 0.000000 7 H 4.663452 0.000000 8 H 3.633983 2.401651 0.000000 9 H 2.074480 4.623677 2.635534 0.000000 10 H 1.074664 4.843792 4.248704 3.042317 0.000000 11 H 1.073432 5.091188 4.083213 2.422153 1.824766 12 H 4.626066 1.825213 3.037852 4.824007 4.512566 13 H 4.312241 4.141474 2.451450 3.124520 4.738186 14 H 4.291068 3.728721 3.060677 3.939514 4.317406 15 H 2.582482 4.614207 3.723520 3.068109 2.373789 16 H 3.182920 5.389058 3.737416 2.559505 3.474695 11 12 13 14 15 11 H 0.000000 12 H 5.368614 0.000000 13 H 5.122214 3.628796 0.000000 14 H 5.261016 2.503092 1.747458 0.000000 15 H 3.654699 3.641068 2.995069 2.312830 0.000000 16 H 4.095929 4.677747 2.321853 2.681500 1.749106 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): 5.5117421 2.3157268 1.8482669 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 219.6049588031 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= 8.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000098 0.000129 -0.000086 Rot= 1.000000 0.000019 0.000281 -0.000088 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722961. 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) = -231.685739765 A.U. after 10 cycles NFock= 10 Conv=0.94D-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=4698910. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-02 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= 9.73D-04 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-05 6.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-08 3.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-10 2.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-12 1.81D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-15 9.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000876765 -0.000932698 0.001246793 2 6 0.000222032 0.000989381 0.000235548 3 6 0.000104547 -0.000259039 -0.001955769 4 6 -0.000700137 0.000959002 0.001873698 5 6 0.000891705 -0.001149433 0.000177825 6 6 0.000425158 -0.000075747 -0.001323279 7 1 -0.000024019 -0.000049134 0.000276893 8 1 0.000102238 0.000258411 0.000270057 9 1 0.000198412 -0.000313476 0.000217801 10 1 -0.000101022 0.000187614 -0.000312351 11 1 0.000096110 -0.000201159 -0.000127215 12 1 -0.000155363 -0.000258502 -0.000129676 13 1 0.000314109 0.000377056 -0.000170024 14 1 0.000011747 -0.000180363 -0.000602253 15 1 -0.000350523 0.000317801 -0.000229944 16 1 -0.000158229 0.000330285 0.000551895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955769 RMS 0.000634069 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000525 at pt 23 Maximum DWI gradient std dev = 0.069154873 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 14.23091 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.122050 0.984474 0.282253 2 6 0 -1.376441 0.164189 -0.425461 3 6 0 -0.790690 -1.137470 0.069015 4 6 0 0.740359 -1.032995 0.385249 5 6 0 1.465066 0.000632 -0.444114 6 6 0 2.088161 1.039756 0.070160 7 1 0 -2.496137 1.902339 -0.130082 8 1 0 -1.134749 0.421404 -1.441441 9 1 0 1.455826 -0.145772 -1.510861 10 1 0 2.112686 1.214445 1.130252 11 1 0 2.595831 1.760174 -0.542653 12 1 0 -2.388101 0.776954 1.302839 13 1 0 -0.946242 -1.900951 -0.687145 14 1 0 -1.307109 -1.461067 0.965644 15 1 0 0.862489 -0.780482 1.432203 16 1 0 1.193049 -2.008352 0.230164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315165 0.000000 3 C 2.514088 1.510605 0.000000 4 C 3.503452 2.563464 1.566854 0.000000 5 C 3.789849 2.846272 2.578180 1.510439 0.000000 6 C 4.215912 3.607732 3.609446 2.492418 1.316247 7 H 1.073516 2.088572 3.491222 4.399621 4.405251 8 H 2.064687 1.075542 2.197713 2.994680 2.816158 9 H 4.158594 3.048919 2.919984 2.212304 1.076786 10 H 4.324925 3.961981 3.884240 2.736658 2.090785 11 H 4.851863 4.282505 4.498778 3.479306 2.093879 12 H 1.074916 2.094268 2.781917 3.728961 4.301327 13 H 3.263117 2.125642 1.085762 2.178991 3.080501 14 H 2.666801 2.140430 1.084135 2.170768 3.436413 15 H 3.653071 3.058779 2.172262 1.083878 2.119859 16 H 4.466498 3.428128 2.172470 1.086417 2.136507 6 7 8 9 10 6 C 0.000000 7 H 4.669040 0.000000 8 H 3.613094 2.401293 0.000000 9 H 2.074838 4.660399 2.652845 0.000000 10 H 1.074668 4.827307 4.217624 3.042553 0.000000 11 H 1.073439 5.110633 4.064155 2.422740 1.824790 12 H 4.650321 1.825220 3.037825 4.852227 4.525292 13 H 4.292886 4.144576 2.449047 3.086923 4.729236 14 H 4.310901 3.731877 3.060632 3.936609 4.345165 15 H 2.582769 4.573689 3.700178 3.068636 2.373584 16 H 3.180848 5.388263 3.757210 2.563089 3.470204 11 12 13 14 15 11 H 0.000000 12 H 5.404826 0.000000 13 H 5.096175 3.634580 0.000000 14 H 5.280559 2.508183 1.747981 0.000000 15 H 3.655060 3.606754 3.003098 2.321213 0.000000 16 H 4.094732 4.661888 2.330141 2.662939 1.749809 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): 5.5356704 2.3083231 1.8470557 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 219.6187383989 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= 8.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000101 0.000139 -0.000090 Rot= 1.000000 0.000024 0.000275 -0.000088 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722961. 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) = -231.686246286 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698910. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-02 4.39D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-04 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-05 6.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-08 3.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-10 2.92D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-12 1.76D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.60D-15 9.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000910005 -0.000996362 0.001273140 2 6 0.000207060 0.001016293 0.000241250 3 6 0.000147993 -0.000184226 -0.002000741 4 6 -0.000752120 0.001012399 0.001864841 5 6 0.000950089 -0.001209444 0.000225432 6 6 0.000426800 -0.000089195 -0.001359440 7 1 -0.000029799 -0.000057196 0.000287233 8 1 0.000098622 0.000262332 0.000274943 9 1 0.000211030 -0.000324554 0.000240062 10 1 -0.000108277 0.000193151 -0.000334868 11 1 0.000099153 -0.000210558 -0.000126798 12 1 -0.000154665 -0.000267324 -0.000131825 13 1 0.000314436 0.000376613 -0.000167268 14 1 0.000015706 -0.000168962 -0.000599499 15 1 -0.000347483 0.000315715 -0.000230673 16 1 -0.000168539 0.000331320 0.000544210 ------------------------------------------------------------------- Cartesian Forces: Max 0.002000741 RMS 0.000650553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000514 at pt 23 Maximum DWI gradient std dev = 0.066023899 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 14.52149 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.128911 0.977365 0.291322 2 6 0 -1.374672 0.171149 -0.423404 3 6 0 -0.788834 -1.136775 0.054171 4 6 0 0.734144 -1.024276 0.397553 5 6 0 1.471938 -0.008422 -0.442123 6 6 0 2.091207 1.038945 0.059971 7 1 0 -2.500657 1.901724 -0.108450 8 1 0 -1.122933 0.447176 -1.431930 9 1 0 1.475045 -0.175256 -1.506008 10 1 0 2.103183 1.233541 1.116811 11 1 0 2.608201 1.746467 -0.560045 12 1 0 -2.405000 0.751228 1.305288 13 1 0 -0.924433 -1.885792 -0.720156 14 1 0 -1.317105 -1.482952 0.935389 15 1 0 0.835540 -0.747766 1.440678 16 1 0 1.190168 -2.002526 0.272710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315179 0.000000 3 C 2.514287 1.510612 0.000000 4 C 3.494987 2.559320 1.565257 0.000000 5 C 3.804712 2.852330 2.574991 1.510416 0.000000 6 C 4.226903 3.605418 3.609491 2.492481 1.316271 7 H 1.073523 2.088523 3.491312 4.391065 4.420577 8 H 2.064628 1.075494 2.197503 2.993479 2.814364 9 H 4.188965 3.068047 2.912701 2.212084 1.076891 10 H 4.319454 3.949230 3.887334 2.736665 2.090745 11 H 4.874072 4.285274 4.497799 3.479382 2.093952 12 H 1.074937 2.094384 2.782416 3.718953 4.319856 13 H 3.266730 2.126448 1.085816 2.177696 3.056864 14 H 2.669646 2.141420 1.084183 2.169625 3.442461 15 H 3.617329 3.033850 2.170788 1.083904 2.120512 16 H 4.460537 3.433343 2.171114 1.086516 2.137014 6 7 8 9 10 6 C 0.000000 7 H 4.675250 0.000000 8 H 3.592583 2.401132 0.000000 9 H 2.075145 4.698215 2.672527 0.000000 10 H 1.074673 4.810725 4.185962 3.042769 0.000000 11 H 1.073448 5.131128 4.045949 2.423202 1.824824 12 H 4.674341 1.825224 3.037845 4.880215 4.537825 13 H 4.272794 4.147764 2.447196 3.049753 4.719231 14 H 4.329308 3.734491 3.060604 3.932758 4.371569 15 H 2.583677 4.533189 3.676327 3.069152 2.374318 16 H 3.179256 5.386152 3.775881 2.565912 3.466732 11 12 13 14 15 11 H 0.000000 12 H 5.440785 0.000000 13 H 5.069363 3.639831 0.000000 14 H 5.298443 2.512349 1.748514 0.000000 15 H 3.656011 3.573011 3.010285 2.330171 0.000000 16 H 4.093805 4.644847 2.339006 2.644905 1.750523 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): 5.5611085 2.3007234 1.8458488 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 219.6343314510 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= 8.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000105 0.000145 -0.000094 Rot= 1.000000 0.000028 0.000268 -0.000087 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722948. 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) = -231.686760982 A.U. after 10 cycles NFock= 10 Conv=0.96D-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=4698897. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-02 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= 9.64D-04 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-05 6.31D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.94D-08 4.23D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-10 3.10D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-12 1.78D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.57D-15 8.75D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000943036 -0.001051153 0.001274911 2 6 0.000184201 0.001034251 0.000244770 3 6 0.000186210 -0.000101078 -0.002005451 4 6 -0.000784920 0.001044748 0.001820337 5 6 0.000999223 -0.001249675 0.000271471 6 6 0.000430822 -0.000104405 -0.001374240 7 1 -0.000036771 -0.000066058 0.000293237 8 1 0.000092656 0.000262052 0.000279237 9 1 0.000220411 -0.000329459 0.000262384 10 1 -0.000112549 0.000194243 -0.000355722 11 1 0.000100690 -0.000217921 -0.000122674 12 1 -0.000152066 -0.000272258 -0.000136228 13 1 0.000309330 0.000372817 -0.000158894 14 1 0.000020979 -0.000152944 -0.000589149 15 1 -0.000337565 0.000307453 -0.000231059 16 1 -0.000177613 0.000329386 0.000527072 ------------------------------------------------------------------- Cartesian Forces: Max 0.002005451 RMS 0.000657312 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= -0.0000719692 Current lowest Hessian eigenvalue = 0.0000075438 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000499 at pt 23 Maximum DWI gradient std dev = 0.063944009 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 14.81206 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.136019 0.969917 0.300331 2 6 0 -1.373078 0.178167 -0.421341 3 6 0 -0.786757 -1.135524 0.039505 4 6 0 0.727798 -1.015493 0.409449 5 6 0 1.479118 -0.017710 -0.439775 6 6 0 2.094291 1.038020 0.049724 7 1 0 -2.505858 1.900544 -0.086466 8 1 0 -1.111548 0.472974 -1.421977 9 1 0 1.495081 -0.205380 -1.500174 10 1 0 2.093269 1.253040 1.102671 11 1 0 2.620837 1.732249 -0.577258 12 1 0 -2.421769 0.724994 1.307258 13 1 0 -0.902531 -1.870039 -0.751817 14 1 0 -1.326232 -1.503409 0.905053 15 1 0 0.808894 -0.715772 1.447950 16 1 0 1.186110 -1.996108 0.314253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315203 0.000000 3 C 2.514243 1.510607 0.000000 4 C 3.486432 2.555135 1.563696 0.000000 5 C 3.819997 2.858973 2.571655 1.510376 0.000000 6 C 4.238273 3.603317 3.608993 2.492713 1.316287 7 H 1.073527 2.088521 3.491259 4.382436 4.436729 8 H 2.064664 1.075445 2.197426 2.992131 2.813723 9 H 4.219956 3.088256 2.905609 2.211711 1.076996 10 H 4.314021 3.936181 3.889744 2.737025 2.090724 11 H 4.896835 4.288454 4.496245 3.479551 2.093987 12 H 1.074961 2.094475 2.782443 3.708791 4.338278 13 H 3.270146 2.127387 1.085866 2.176410 3.033274 14 H 2.671850 2.142245 1.084226 2.168577 3.447587 15 H 3.582050 3.009048 2.169334 1.083925 2.121320 16 H 4.453542 3.437733 2.169860 1.086608 2.137398 6 7 8 9 10 6 C 0.000000 7 H 4.682293 0.000000 8 H 3.572475 2.401177 0.000000 9 H 2.075399 4.737194 2.694586 0.000000 10 H 1.074677 4.794297 4.153697 3.042963 0.000000 11 H 1.073458 5.152884 4.028650 2.423532 1.824866 12 H 4.698315 1.825227 3.037913 4.908053 4.550413 13 H 4.252084 4.150982 2.445918 3.013250 4.708245 14 H 4.346312 3.736513 3.060596 3.928079 4.396595 15 H 2.585163 4.493008 3.652080 3.069656 2.375932 16 H 3.178160 5.382853 3.793427 2.567939 3.464318 11 12 13 14 15 11 H 0.000000 12 H 5.476663 0.000000 13 H 5.041932 3.644457 0.000000 14 H 5.314705 2.515502 1.749045 0.000000 15 H 3.657515 3.540167 3.016667 2.339631 0.000000 16 H 4.093151 4.626796 2.348365 2.627481 1.751235 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): 5.5882788 2.2927980 1.8445491 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 219.6498690140 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= 8.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000110 0.000147 -0.000097 Rot= 1.000000 0.000032 0.000262 -0.000087 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723017. 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) = -231.687275818 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698982. 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= 4.15D-02 4.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.60D-04 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-05 5.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-08 4.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-10 3.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-12 1.81D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-15 8.38D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000975183 -0.001094450 0.001252456 2 6 0.000154910 0.001043859 0.000247604 3 6 0.000217561 -0.000013460 -0.001971688 4 6 -0.000796710 0.001055010 0.001743478 5 6 0.001038410 -0.001269895 0.000313047 6 6 0.000435619 -0.000120414 -0.001367984 7 1 -0.000044608 -0.000075345 0.000294670 8 1 0.000084692 0.000257737 0.000282808 9 1 0.000226414 -0.000328032 0.000284354 10 1 -0.000113954 0.000190730 -0.000374748 11 1 0.000100549 -0.000222856 -0.000114991 12 1 -0.000147823 -0.000273011 -0.000142603 13 1 0.000298920 0.000365647 -0.000145923 14 1 0.000027087 -0.000133347 -0.000571472 15 1 -0.000321107 0.000293679 -0.000230415 16 1 -0.000184778 0.000324146 0.000501408 ------------------------------------------------------------------- Cartesian Forces: Max 0.001971688 RMS 0.000654621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 23 Maximum DWI gradient std dev = 0.062799886 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 15.10264 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.143478 0.962112 0.309244 2 6 0 -1.371671 0.185286 -0.419246 3 6 0 -0.784483 -1.133681 0.025066 4 6 0 0.721387 -1.006678 0.420902 5 6 0 1.486643 -0.027225 -0.437074 6 6 0 2.097461 1.036963 0.039417 7 1 0 -2.511889 1.898746 -0.064195 8 1 0 -1.100569 0.498850 -1.411542 9 1 0 1.515974 -0.236105 -1.493317 10 1 0 2.083000 1.272887 1.087784 11 1 0 2.633793 1.717513 -0.594254 12 1 0 -2.438556 0.698217 1.308688 13 1 0 -0.880693 -1.853714 -0.782090 14 1 0 -1.334509 -1.522372 0.874784 15 1 0 0.782747 -0.684596 1.454062 16 1 0 1.180931 -1.989189 0.354633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315235 0.000000 3 C 2.513956 1.510588 0.000000 4 C 3.477938 2.550984 1.562197 0.000000 5 C 3.835825 2.866258 2.568234 1.510320 0.000000 6 C 4.250174 3.601473 3.607978 2.493107 1.316298 7 H 1.073530 2.088565 3.491062 4.373887 4.453836 8 H 2.064794 1.075392 2.197478 2.990650 2.814251 9 H 4.251652 3.109613 2.898833 2.211196 1.077099 10 H 4.308808 3.922852 3.891452 2.737726 2.090724 11 H 4.920291 4.292096 4.494160 3.479807 2.093984 12 H 1.074988 2.094540 2.781995 3.698658 4.356735 13 H 3.273303 2.128435 1.085912 2.175160 3.009880 14 H 2.673373 2.142893 1.084265 2.167638 3.451859 15 H 3.547541 2.984543 2.167929 1.083938 2.122263 16 H 4.445665 3.441367 2.168723 1.086692 2.137653 6 7 8 9 10 6 C 0.000000 7 H 4.690364 0.000000 8 H 3.552780 2.401432 0.000000 9 H 2.075597 4.777411 2.719034 0.000000 10 H 1.074682 4.778259 4.120787 3.043133 0.000000 11 H 1.073471 5.176084 4.012301 2.423728 1.824916 12 H 4.722420 1.825228 3.038027 4.935839 4.563279 13 H 4.230874 4.154171 2.445223 2.977670 4.696333 14 H 4.361932 3.737908 3.060613 3.922708 4.420205 15 H 2.587173 4.453469 3.627549 3.070149 2.378353 16 H 3.177575 5.378511 3.809850 2.569139 3.463002 11 12 13 14 15 11 H 0.000000 12 H 5.512611 0.000000 13 H 5.014037 3.648375 0.000000 14 H 5.329385 2.517579 1.749562 0.000000 15 H 3.659522 3.508575 3.022291 2.349511 0.000000 16 H 4.092778 4.607934 2.358132 2.610730 1.751930 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6173853 2.2844289 1.8430592 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 219.6634511790 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= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000116 0.000145 -0.000100 Rot= 1.000000 0.000036 0.000255 -0.000086 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723020. 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) = -231.687783225 A.U. after 10 cycles NFock= 10 Conv=0.92D-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= 4.15D-02 4.69D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.55D-04 8.77D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-05 5.61D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.14D-08 4.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-10 3.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-12 1.84D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.50D-15 8.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001005699 -0.001124155 0.001206776 2 6 0.000120850 0.001045758 0.000251409 3 6 0.000241045 0.000074809 -0.001902470 4 6 -0.000786757 0.001043100 0.001638437 5 6 0.001067045 -0.001270484 0.000347490 6 6 0.000439689 -0.000136382 -0.001341604 7 1 -0.000052943 -0.000084630 0.000291419 8 1 0.000075146 0.000249660 0.000285670 9 1 0.000228926 -0.000320281 0.000305455 10 1 -0.000112631 0.000182565 -0.000391697 11 1 0.000098627 -0.000225035 -0.000104046 12 1 -0.000142242 -0.000269421 -0.000150712 13 1 0.000283583 0.000355177 -0.000129518 14 1 0.000033554 -0.000111308 -0.000546961 15 1 -0.000298745 0.000275256 -0.000228059 16 1 -0.000189447 0.000315371 0.000468411 ------------------------------------------------------------------- Cartesian Forces: Max 0.001902470 RMS 0.000643065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000454 at pt 23 Maximum DWI gradient std dev = 0.062531294 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 15.39321 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.151402 0.953940 0.318015 2 6 0 -1.370462 0.192551 -0.417085 3 6 0 -0.782035 -1.131212 0.010910 4 6 0 0.714983 -0.997871 0.431872 5 6 0 1.494550 -0.036962 -0.434025 6 6 0 2.100759 1.035757 0.029049 7 1 0 -2.518892 1.896283 -0.041724 8 1 0 -1.089965 0.524856 -1.400572 9 1 0 1.537768 -0.267381 -1.485403 10 1 0 2.072421 1.293019 1.072105 11 1 0 2.647107 1.702265 -0.610982 12 1 0 -2.455524 0.670876 1.309503 13 1 0 -0.859080 -1.836838 -0.810946 14 1 0 -1.341952 -1.539782 0.844737 15 1 0 0.757309 -0.654343 1.459068 16 1 0 1.174702 -1.981873 0.393687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315276 0.000000 3 C 2.513432 1.510555 0.000000 4 C 3.469681 2.546942 1.560786 0.000000 5 C 3.852326 2.874240 2.564798 1.510248 0.000000 6 C 4.262753 3.599917 3.606464 2.493648 1.316303 7 H 1.073532 2.088657 3.490726 4.365588 4.472029 8 H 2.065019 1.075338 2.197650 2.989044 2.815948 9 H 4.284147 3.132194 2.892515 2.210551 1.077198 10 H 4.303987 3.909241 3.892423 2.738743 2.090745 11 H 4.944563 4.296241 4.491587 3.480141 2.093946 12 H 1.075018 2.094579 2.781084 3.688775 4.375387 13 H 3.276140 2.129568 1.085952 2.173968 2.986837 14 H 2.674191 2.143359 1.084298 2.166819 3.455349 15 H 3.514139 2.960505 2.166598 1.083943 2.123319 16 H 4.437081 3.444319 2.167709 1.086766 2.137777 6 7 8 9 10 6 C 0.000000 7 H 4.699647 0.000000 8 H 3.533490 2.401897 0.000000 9 H 2.075739 4.818935 2.745872 0.000000 10 H 1.074688 4.762845 4.087162 3.043280 0.000000 11 H 1.073484 5.200888 3.996929 2.423789 1.824973 12 H 4.746832 1.825226 3.038187 4.963689 4.576648 13 H 4.209280 4.157267 2.445111 2.943292 4.683544 14 H 4.376186 3.738655 3.060660 3.916802 4.442342 15 H 2.589642 4.414925 3.602842 3.070629 2.381486 16 H 3.177520 5.373296 3.825150 2.569490 3.462813 11 12 13 14 15 11 H 0.000000 12 H 5.548771 0.000000 13 H 4.985838 3.651516 0.000000 14 H 5.342525 2.518543 1.750055 0.000000 15 H 3.661972 3.478631 3.027205 2.359725 0.000000 16 H 4.092702 4.588501 2.368215 2.594694 1.752595 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): 5.6486231 2.2755059 1.8412782 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 219.6731257734 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000122 0.000139 -0.000103 Rot= 1.000000 0.000038 0.000249 -0.000086 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723014. 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) = -231.688276320 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-02 4.46D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-04 8.47D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-05 5.32D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-08 4.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-10 2.92D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-12 1.87D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.47D-15 8.29D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.001033676 -0.001138848 0.001139531 2 6 0.000083869 0.001040584 0.000257792 3 6 0.000256263 0.000160101 -0.001801896 4 6 -0.000755476 0.001009880 0.001510130 5 6 0.001084539 -0.001252369 0.000372536 6 6 0.000441709 -0.000151606 -0.001296652 7 1 -0.000061375 -0.000093446 0.000283529 8 1 0.000064475 0.000238180 0.000287978 9 1 0.000227848 -0.000306391 0.000325075 10 1 -0.000108736 0.000169830 -0.000406234 11 1 0.000094894 -0.000224208 -0.000090301 12 1 -0.000135645 -0.000261477 -0.000160371 13 1 0.000263930 0.000341585 -0.000110901 14 1 0.000039917 -0.000087987 -0.000516333 15 1 -0.000271385 0.000253193 -0.000223380 16 1 -0.000191151 0.000302979 0.000429500 ------------------------------------------------------------------- Cartesian Forces: Max 0.001801896 RMS 0.000623518 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000427 at pt 23 Maximum DWI gradient std dev = 0.063123032 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 15.68379 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.159907 0.945400 0.326587 2 6 0 -1.369459 0.200009 -0.414808 3 6 0 -0.779438 -1.128087 -0.002899 4 6 0 0.708666 -0.989118 0.442320 5 6 0 1.502877 -0.046917 -0.430647 6 6 0 2.104215 1.034382 0.018621 7 1 0 -2.527010 1.893112 -0.019168 8 1 0 -1.079683 0.551049 -1.388990 9 1 0 1.560499 -0.299150 -1.476408 10 1 0 2.061570 1.313353 1.055598 11 1 0 2.660802 1.686525 -0.627383 12 1 0 -2.472860 0.642967 1.309607 13 1 0 -0.837860 -1.819428 -0.838363 14 1 0 -1.348573 -1.555595 0.815078 15 1 0 0.732805 -0.625122 1.463030 16 1 0 1.167502 -1.974281 0.431241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315325 0.000000 3 C 2.512688 1.510507 0.000000 4 C 3.461859 2.543088 1.559483 0.000000 5 C 3.869636 2.882973 2.561417 1.510161 0.000000 6 C 4.276155 3.598673 3.604469 2.494320 1.316305 7 H 1.073532 2.088792 3.490260 4.357732 4.491438 8 H 2.065333 1.075281 2.197929 2.987307 2.818793 9 H 4.317535 3.156074 2.886810 2.209795 1.077292 10 H 4.299735 3.895329 3.892605 2.740043 2.090789 11 H 4.969764 4.300921 4.488571 3.480541 2.093876 12 H 1.075051 2.094591 2.779744 3.679402 4.394417 13 H 3.278596 2.130757 1.085986 2.172856 2.964300 14 H 2.674296 2.143642 1.084326 2.166121 3.458136 15 H 3.482216 2.937112 2.165364 1.083939 2.124463 16 H 4.427995 3.446666 2.166818 1.086830 2.137770 6 7 8 9 10 6 C 0.000000 7 H 4.710318 0.000000 8 H 3.514568 2.402562 0.000000 9 H 2.075824 4.861820 2.775074 0.000000 10 H 1.074693 4.748296 4.052726 3.043402 0.000000 11 H 1.073499 5.227428 3.982534 2.423719 1.825037 12 H 4.771736 1.825223 3.038390 4.991737 4.590751 13 H 4.187417 4.160200 2.445573 2.910407 4.669915 14 H 4.389086 3.738751 3.060746 3.910532 4.462935 15 H 2.592496 4.377763 3.578059 3.071095 2.385226 16 H 3.178009 5.367404 3.839319 2.568976 3.463772 11 12 13 14 15 11 H 0.000000 12 H 5.585287 0.000000 13 H 4.957505 3.653818 0.000000 14 H 5.354169 2.518382 1.750515 0.000000 15 H 3.664793 3.450779 3.031462 2.370181 0.000000 16 H 4.092936 4.568780 2.378519 2.579393 1.753219 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): 5.6821843 2.2659252 1.8391016 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 219.6768963241 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000130 0.000128 -0.000106 Rot= 1.000000 0.000039 0.000243 -0.000086 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723014. 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) = -231.688749096 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.16D-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= 9.49D-04 9.08D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-05 5.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-08 3.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-10 2.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-12 1.90D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-15 8.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001057946 -0.001137940 0.001053017 2 6 0.000045967 0.001028968 0.000268107 3 6 0.000263358 0.000239112 -0.001674986 4 6 -0.000704449 0.000957136 0.001364087 5 6 0.001090248 -0.001216927 0.000386504 6 6 0.000440621 -0.000165531 -0.001235289 7 1 -0.000069481 -0.000101314 0.000271229 8 1 0.000053149 0.000223718 0.000290017 9 1 0.000223103 -0.000286739 0.000342496 10 1 -0.000102434 0.000152779 -0.000417919 11 1 0.000089412 -0.000220221 -0.000074391 12 1 -0.000128326 -0.000249331 -0.000171459 13 1 0.000240783 0.000325148 -0.000091278 14 1 0.000045741 -0.000064508 -0.000480515 15 1 -0.000240177 0.000228598 -0.000215877 16 1 -0.000189567 0.000287052 0.000386258 ------------------------------------------------------------------- Cartesian Forces: Max 0.001674986 RMS 0.000597113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000398 at pt 23 Maximum DWI gradient std dev = 0.064596061 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 15.97435 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.169120 0.936496 0.334891 2 6 0 -1.368660 0.207709 -0.412347 3 6 0 -0.776713 -1.124276 -0.016290 4 6 0 0.702528 -0.980477 0.452200 5 6 0 1.511658 -0.057081 -0.426964 6 6 0 2.107860 1.032822 0.008138 7 1 0 -2.536382 1.889204 0.003330 8 1 0 -1.069647 0.577488 -1.376692 9 1 0 1.584185 -0.331326 -1.466325 10 1 0 2.050494 1.333784 1.038239 11 1 0 2.674887 1.670334 -0.643391 12 1 0 -2.490784 0.614496 1.308881 13 1 0 -0.817205 -1.801499 -0.864321 14 1 0 -1.354383 -1.569773 0.785984 15 1 0 0.709472 -0.597055 1.466021 16 1 0 1.159430 -1.966545 0.467115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315383 0.000000 3 C 2.511753 1.510445 0.000000 4 C 3.454694 2.539498 1.558306 0.000000 5 C 3.887897 2.892501 2.558164 1.510060 0.000000 6 C 4.290525 3.597751 3.602004 2.495100 1.316305 7 H 1.073530 2.088969 3.489682 4.350529 4.512184 8 H 2.065730 1.075224 2.198296 2.985416 2.822728 9 H 4.351903 3.181309 2.881877 2.208949 1.077377 10 H 4.296240 3.881090 3.891940 2.741580 2.090854 11 H 4.995994 4.306150 4.485158 3.480994 2.093777 12 H 1.075085 2.094579 2.778029 3.670843 4.414036 13 H 3.280610 2.131970 1.086014 2.171841 2.942427 14 H 2.673699 2.143745 1.084350 2.165541 3.460300 15 H 3.452177 2.914540 2.164245 1.083925 2.125669 16 H 4.418640 3.448489 2.166045 1.086882 2.137638 6 7 8 9 10 6 C 0.000000 7 H 4.722542 0.000000 8 H 3.495945 2.403408 0.000000 9 H 2.075856 4.906090 2.806565 0.000000 10 H 1.074698 4.734867 4.017357 3.043498 0.000000 11 H 1.073513 5.255804 3.969077 2.423529 1.825105 12 H 4.797338 1.825218 3.038634 5.020132 4.605847 13 H 4.165401 4.162893 2.446596 2.879322 4.655473 14 H 4.400645 3.738207 3.060878 3.904079 4.481904 15 H 2.595652 4.342409 3.553284 3.071545 2.389451 16 H 3.179054 5.361057 3.852339 2.567596 3.465884 11 12 13 14 15 11 H 0.000000 12 H 5.622305 0.000000 13 H 4.929213 3.655230 0.000000 14 H 5.364366 2.517113 1.750932 0.000000 15 H 3.667904 3.425520 3.035114 2.380783 0.000000 16 H 4.093497 4.549111 2.388943 2.564832 1.753790 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): 5.7182627 2.2555910 1.8364217 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 219.6727632499 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000139 0.000115 -0.000110 Rot= 1.000000 0.000039 0.000237 -0.000086 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723041. 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) = -231.689196593 A.U. after 10 cycles NFock= 10 Conv=0.69D-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=4699012. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.16D-02 4.00D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.68D-04 9.51D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 5.84D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-08 3.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-10 2.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-12 1.93D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-15 8.56D-09. 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 -0.001077016 -0.001121814 0.000950128 2 6 0.000009190 0.001011571 0.000283260 3 6 0.000262929 0.000308982 -0.001527496 4 6 -0.000636393 0.000887539 0.001206320 5 6 0.001083439 -0.001165880 0.000388449 6 6 0.000435731 -0.000177772 -0.001160238 7 1 -0.000076834 -0.000107776 0.000254956 8 1 0.000041601 0.000206725 0.000292215 9 1 0.000214646 -0.000261917 0.000356869 10 1 -0.000093893 0.000131871 -0.000426167 11 1 0.000082342 -0.000213044 -0.000057126 12 1 -0.000120492 -0.000233300 -0.000183947 13 1 0.000215125 0.000306243 -0.000071766 14 1 0.000050633 -0.000041899 -0.000440622 15 1 -0.000206465 0.000202615 -0.000205220 16 1 -0.000184543 0.000267857 0.000340385 ------------------------------------------------------------------- Cartesian Forces: Max 0.001527496 RMS 0.000565202 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000368 at pt 23 Maximum DWI gradient std dev = 0.066999763 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 16.26491 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.179174 0.927241 0.342841 2 6 0 -1.368057 0.215698 -0.409621 3 6 0 -0.773882 -1.119756 -0.029182 4 6 0 0.696669 -0.972014 0.461466 5 6 0 1.520917 -0.067439 -0.423015 6 6 0 2.111719 1.031055 -0.002390 7 1 0 -2.547134 1.884540 0.025597 8 1 0 -1.059746 0.604242 -1.363541 9 1 0 1.608809 -0.363796 -1.455174 10 1 0 2.039258 1.354176 1.020021 11 1 0 2.689349 1.653753 -0.658936 12 1 0 -2.509555 0.585484 1.307173 13 1 0 -0.797293 -1.783066 -0.888802 14 1 0 -1.359389 -1.582289 0.757646 15 1 0 0.687558 -0.570274 1.468126 16 1 0 1.150603 -1.958812 0.501115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315448 0.000000 3 C 2.510666 1.510369 0.000000 4 C 3.448436 2.536247 1.557268 0.000000 5 C 3.907249 2.902847 2.555108 1.509950 0.000000 6 C 4.306010 3.597150 3.599083 2.495960 1.316306 7 H 1.073527 2.089179 3.489014 4.344208 4.534371 8 H 2.066201 1.075168 2.198727 2.983325 2.827643 9 H 4.387305 3.207916 2.877872 2.208040 1.077453 10 H 4.293717 3.866498 3.890363 2.743299 2.090938 11 H 5.023335 4.311926 4.481396 3.481483 2.093656 12 H 1.075121 2.094550 2.776013 3.663454 4.434474 13 H 3.282119 2.133177 1.086037 2.170934 2.921375 14 H 2.672425 2.143676 1.084368 2.165071 3.461921 15 H 3.424466 2.892964 2.163254 1.083901 2.126909 16 H 4.409282 3.449867 2.165380 1.086922 2.137391 6 7 8 9 10 6 C 0.000000 7 H 4.736468 0.000000 8 H 3.477511 2.404411 0.000000 9 H 2.075839 4.951723 2.840190 0.000000 10 H 1.074702 4.722834 3.980903 3.043568 0.000000 11 H 1.073528 5.286077 3.956470 2.423234 1.825175 12 H 4.823864 1.825211 3.038916 5.049021 4.622233 13 H 4.143350 4.165262 2.448162 2.850339 4.640250 14 H 4.410874 3.737050 3.061068 3.897627 4.499163 15 H 2.599020 4.309320 3.528582 3.071973 2.394034 16 H 3.180655 5.354506 3.864172 2.565365 3.469130 11 12 13 14 15 11 H 0.000000 12 H 5.659981 0.000000 13 H 4.901146 3.655705 0.000000 14 H 5.373170 2.514777 1.751302 0.000000 15 H 3.671220 3.403412 3.038216 2.391432 0.000000 16 H 4.094396 4.529893 2.399386 2.551007 1.754298 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): 5.7570556 2.2444189 1.8331306 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 219.6588077576 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.12D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000149 0.000098 -0.000114 Rot= 1.000000 0.000037 0.000232 -0.000086 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723027. 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) = -231.689615009 A.U. after 10 cycles NFock= 10 Conv=0.57D-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=4698993. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.16D-02 3.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.88D-04 9.79D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-05 5.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-08 3.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-10 2.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 1.96D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-15 8.68D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001089039 -0.001091890 0.000834291 2 6 -0.000024541 0.000989111 0.000303575 3 6 0.000255942 0.000367406 -0.001365705 4 6 -0.000555075 0.000804583 0.001043143 5 6 0.001063328 -0.001101206 0.000378275 6 6 0.000426813 -0.000188118 -0.001074720 7 1 -0.000083037 -0.000112430 0.000235359 8 1 0.000030167 0.000187639 0.000295119 9 1 0.000202506 -0.000232778 0.000367151 10 1 -0.000083299 0.000107832 -0.000430189 11 1 0.000073965 -0.000202787 -0.000039480 12 1 -0.000112205 -0.000213843 -0.000197915 13 1 0.000188058 0.000285326 -0.000053335 14 1 0.000054251 -0.000021053 -0.000397919 15 1 -0.000171727 0.000176369 -0.000191274 16 1 -0.000176108 0.000245838 0.000293623 ------------------------------------------------------------------- Cartesian Forces: Max 0.001365705 RMS 0.000529292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000338 at pt 23 Maximum DWI gradient std dev = 0.070394988 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 16.55545 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.190203 0.917654 0.350334 2 6 0 -1.367627 0.224025 -0.406529 3 6 0 -0.770964 -1.114512 -0.041482 4 6 0 0.691194 -0.963802 0.470074 5 6 0 1.530659 -0.077966 -0.418849 6 6 0 2.115816 1.029060 -0.012953 7 1 0 -2.559373 1.879117 0.047424 8 1 0 -1.049822 0.631381 -1.349361 9 1 0 1.634289 -0.396396 -1.443008 10 1 0 2.027962 1.374354 1.000970 11 1 0 2.704153 1.636868 -0.673952 12 1 0 -2.529470 0.555958 1.304293 13 1 0 -0.778301 -1.764148 -0.911789 14 1 0 -1.363600 -1.593128 0.730266 15 1 0 0.667318 -0.544923 1.469444 16 1 0 1.141161 -1.951235 0.533040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315521 0.000000 3 C 2.509474 1.510281 0.000000 4 C 3.443351 2.533399 1.556377 0.000000 5 C 3.927813 2.914003 2.552313 1.509832 0.000000 6 C 4.322752 3.596854 3.595722 2.496871 1.316308 7 H 1.073523 2.089416 3.488284 4.339010 4.558064 8 H 2.066732 1.075114 2.199193 2.980955 2.833357 9 H 4.423748 3.235848 2.874928 2.207094 1.077515 10 H 4.292413 3.851537 3.887820 2.745136 2.091035 11 H 5.051846 4.318221 4.477337 3.481994 2.093518 12 H 1.075158 2.094510 2.773792 3.657632 4.455976 13 H 3.283060 2.134344 1.086055 2.170142 2.901292 14 H 2.670515 2.143447 1.084383 2.164701 3.463079 15 H 3.399554 2.872553 2.162402 1.083868 2.128158 16 H 4.400215 3.450878 2.164810 1.086949 2.137040 6 7 8 9 10 6 C 0.000000 7 H 4.752224 0.000000 8 H 3.459104 2.405534 0.000000 9 H 2.075777 4.998615 2.875683 0.000000 10 H 1.074703 4.712502 3.943199 3.043610 0.000000 11 H 1.073541 5.318249 3.944555 2.422853 1.825243 12 H 4.851561 1.825202 3.039231 5.078537 4.640254 13 H 4.121386 4.167215 2.450255 2.823744 4.624278 14 H 4.419794 3.735322 3.061331 3.891353 4.514634 15 H 2.602513 4.278977 3.503987 3.072373 2.398842 16 H 3.182801 5.348025 3.874757 2.562317 3.473459 11 12 13 14 15 11 H 0.000000 12 H 5.698476 0.000000 13 H 4.873495 3.655203 0.000000 14 H 5.380643 2.511440 1.751619 0.000000 15 H 3.674650 3.385065 3.040821 2.402030 0.000000 16 H 4.095639 4.511582 2.409744 2.537906 1.754734 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): 5.7987635 2.2323421 1.8291256 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 219.6333200779 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000160 0.000079 -0.000120 Rot= 1.000000 0.000033 0.000228 -0.000086 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723055. 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) = -231.690001774 A.U. after 10 cycles NFock= 10 Conv=0.57D-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=4699031. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.16D-02 3.67D-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= 1.01D-03 9.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-05 6.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.74D-08 3.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-10 2.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-12 1.99D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-15 8.79D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001091864 -0.001050611 0.000709360 2 6 -0.000053694 0.000962402 0.000328702 3 6 0.000243615 0.000412711 -0.001196161 4 6 -0.000465130 0.000712472 0.000880943 5 6 0.001029209 -0.001025062 0.000356785 6 6 0.000414198 -0.000196528 -0.000982316 7 1 -0.000087757 -0.000114974 0.000213283 8 1 0.000018995 0.000166832 0.000299388 9 1 0.000186849 -0.000200477 0.000372076 10 1 -0.000070890 0.000081712 -0.000428953 11 1 0.000064690 -0.000189735 -0.000022555 12 1 -0.000103310 -0.000191510 -0.000213567 13 1 0.000160729 0.000262933 -0.000036726 14 1 0.000056339 -0.000002676 -0.000353780 15 1 -0.000137482 0.000150895 -0.000174161 16 1 -0.000164497 0.000221614 0.000247682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001196161 RMS 0.000490972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000310 at pt 23 Maximum DWI gradient std dev = 0.074836414 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 16.84598 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.202337 0.907760 0.357245 2 6 0 -1.367329 0.232732 -0.402957 3 6 0 -0.767980 -1.108541 -0.053086 4 6 0 0.686214 -0.955923 0.477984 5 6 0 1.540861 -0.088619 -0.414534 6 6 0 2.120179 1.026812 -0.023532 7 1 0 -2.573173 1.872951 0.068579 8 1 0 -1.039672 0.658979 -1.333935 9 1 0 1.660458 -0.428909 -1.429934 10 1 0 2.016765 1.394097 0.981152 11 1 0 2.719235 1.619787 -0.688381 12 1 0 -2.550856 0.525949 1.300008 13 1 0 -0.760401 -1.744769 -0.933261 14 1 0 -1.367032 -1.602289 0.704052 15 1 0 0.649002 -0.521155 1.470090 16 1 0 1.131270 -1.943970 0.562693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315602 0.000000 3 C 2.508231 1.510179 0.000000 4 C 3.439711 2.531006 1.555637 0.000000 5 C 3.949677 2.925914 2.549830 1.509710 0.000000 6 C 4.340888 3.596837 3.591945 2.497801 1.316312 7 H 1.073518 2.089671 3.487523 4.335174 4.583277 8 H 2.067310 1.075066 2.199663 2.978194 2.839605 9 H 4.461153 3.264958 2.873138 2.206139 1.077562 10 H 4.292622 3.836224 3.884282 2.747023 2.091140 11 H 5.081554 4.324974 4.473035 3.482509 2.093373 12 H 1.075196 2.094469 2.771474 3.653805 4.478783 13 H 3.283366 2.135437 1.086071 2.169466 2.882311 14 H 2.668025 2.143075 1.084394 2.164421 3.463853 15 H 3.377921 2.853460 2.161695 1.083827 2.129391 16 H 4.391755 3.451595 2.164318 1.086963 2.136601 6 7 8 9 10 6 C 0.000000 7 H 4.769903 0.000000 8 H 3.440511 2.406740 0.000000 9 H 2.075677 5.046556 2.912631 0.000000 10 H 1.074701 4.704212 3.904079 3.043623 0.000000 11 H 1.073551 5.352258 3.933100 2.422409 1.825306 12 H 4.880695 1.825193 3.039577 5.108768 4.660312 13 H 4.099635 4.168659 2.452863 2.799774 4.607613 14 H 4.427437 3.733081 3.061681 3.885412 4.528266 15 H 2.606045 4.251868 3.479496 3.072734 2.403752 16 H 3.185459 5.341903 3.884010 2.558518 3.478778 11 12 13 14 15 11 H 0.000000 12 H 5.737947 0.000000 13 H 4.846449 3.653680 0.000000 14 H 5.386857 2.507190 1.751884 0.000000 15 H 3.678110 3.371119 3.042982 2.412480 0.000000 16 H 4.097217 4.494684 2.419912 2.525519 1.755094 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): 5.8435869 2.2193193 1.8243164 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 219.5949659752 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000172 0.000057 -0.000127 Rot= 1.000000 0.000025 0.000225 -0.000086 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723027. 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) = -231.690355556 A.U. after 10 cycles NFock= 10 Conv=0.66D-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=4698997. 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= 4.15D-02 3.71D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-05 6.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.91D-08 3.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-10 2.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 2.02D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-15 8.89D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001083171 -0.001001284 0.000579453 2 6 -0.000077489 0.000932386 0.000357631 3 6 0.000227321 0.000443953 -0.001025357 4 6 -0.000371729 0.000615927 0.000725830 5 6 0.000980692 -0.000939782 0.000325632 6 6 0.000398806 -0.000203107 -0.000886755 7 1 -0.000090779 -0.000115253 0.000189730 8 1 0.000007950 0.000144535 0.000305753 9 1 0.000168071 -0.000166515 0.000370191 10 1 -0.000057000 0.000054924 -0.000421187 11 1 0.000055049 -0.000174355 -0.000007501 12 1 -0.000093386 -0.000166853 -0.000231233 13 1 0.000134250 0.000239658 -0.000022413 14 1 0.000056762 0.000012736 -0.000309618 15 1 -0.000105192 0.000127067 -0.000154303 16 1 -0.000150157 0.000195964 0.000204145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083171 RMS 0.000451801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000283 at pt 30 Maximum DWI gradient std dev = 0.080350496 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 17.13650 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.215688 0.897588 0.363433 2 6 0 -1.367106 0.241851 -0.398775 3 6 0 -0.764949 -1.101859 -0.063884 4 6 0 0.681832 -0.948455 0.485167 5 6 0 1.551461 -0.099332 -0.410154 6 6 0 2.124840 1.024286 -0.034100 7 1 0 -2.588562 1.866079 0.088810 8 1 0 -1.029046 0.687106 -1.317004 9 1 0 1.687034 -0.461049 -1.416126 10 1 0 2.005902 1.413141 0.960691 11 1 0 2.734508 1.602642 -0.702185 12 1 0 -2.574053 0.495491 1.294036 13 1 0 -0.743749 -1.724967 -0.953194 14 1 0 -1.369711 -1.609793 0.679214 15 1 0 0.632839 -0.499116 1.470193 16 1 0 1.121126 -1.937164 0.589887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315691 0.000000 3 C 2.506996 1.510066 0.000000 4 C 3.437777 2.529096 1.555045 0.000000 5 C 3.972870 2.938463 2.547688 1.509590 0.000000 6 C 4.360535 3.597066 3.587792 2.498723 1.316319 7 H 1.073513 2.089932 3.486766 4.332918 4.609945 8 H 2.067919 1.075026 2.200103 2.974893 2.846029 9 H 4.499329 3.294973 2.872528 2.205202 1.077590 10 H 4.294687 3.820635 3.879767 2.748894 2.091245 11 H 5.112444 4.332095 4.468551 3.483013 2.093227 12 H 1.075235 2.094437 2.769175 3.652401 4.503104 13 H 3.282972 2.136428 1.086087 2.168902 2.864537 14 H 2.665023 2.142580 1.084403 2.164221 3.464312 15 H 3.360031 2.835816 2.161134 1.083781 2.130586 16 H 4.384224 3.452080 2.163892 1.086964 2.136093 6 7 8 9 10 6 C 0.000000 7 H 4.789560 0.000000 8 H 3.421481 2.407983 0.000000 9 H 2.075545 5.095202 2.950454 0.000000 10 H 1.074693 4.698344 3.863409 3.043604 0.000000 11 H 1.073559 5.387964 3.921804 2.421927 1.825359 12 H 4.911534 1.825183 3.039950 5.139729 4.682861 13 H 4.078226 4.169499 2.455983 2.778580 4.590344 14 H 4.433856 3.730397 3.062137 3.879917 4.540058 15 H 2.609544 4.228451 3.455062 3.073046 2.408655 16 H 3.188571 5.336434 3.891821 2.554067 3.484949 11 12 13 14 15 11 H 0.000000 12 H 5.778538 0.000000 13 H 4.820193 3.651095 0.000000 14 H 5.391903 2.502132 1.752098 0.000000 15 H 3.681525 3.362207 3.044751 2.422697 0.000000 16 H 4.099107 4.479730 2.429791 2.513846 1.755376 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): 5.8917195 2.2053423 1.8186348 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 219.5429634164 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000184 0.000035 -0.000136 Rot= 1.000000 0.000012 0.000222 -0.000085 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723013. 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) = -231.690676189 A.U. after 10 cycles NFock= 10 Conv=0.71D-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=4698978. 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= 4.15D-02 3.74D-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= 1.06D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-05 6.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.09D-08 3.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-10 2.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D-12 2.05D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-15 9.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001060772 -0.000947708 0.000448803 2 6 -0.000096211 0.000900041 0.000388807 3 6 0.000208494 0.000460971 -0.000859331 4 6 -0.000280180 0.000519884 0.000583170 5 6 0.000918039 -0.000847880 0.000287210 6 6 0.000382118 -0.000207986 -0.000791602 7 1 -0.000092025 -0.000113310 0.000165771 8 1 -0.000003438 0.000120799 0.000314890 9 1 0.000146880 -0.000132748 0.000359968 10 1 -0.000042134 0.000029216 -0.000405537 11 1 0.000045659 -0.000157326 0.000004632 12 1 -0.000081715 -0.000140327 -0.000251311 13 1 0.000109605 0.000216133 -0.000010568 14 1 0.000055538 0.000024929 -0.000266802 15 1 -0.000076120 0.000105528 -0.000132450 16 1 -0.000133738 0.000169783 0.000164349 ------------------------------------------------------------------- Cartesian Forces: Max 0.001060772 RMS 0.000413204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000260 at pt 11 Maximum DWI gradient std dev = 0.086931715 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 17.42700 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.230337 0.887168 0.368741 2 6 0 -1.366888 0.251397 -0.393854 3 6 0 -0.761892 -1.094501 -0.073761 4 6 0 0.678140 -0.941471 0.491612 5 6 0 1.562349 -0.110012 -0.405813 6 6 0 2.129846 1.021451 -0.044622 7 1 0 -2.605518 1.858559 0.107860 8 1 0 -1.017675 0.715813 -1.298281 9 1 0 1.713608 -0.492464 -1.401839 10 1 0 1.995702 1.431184 0.939784 11 1 0 2.749863 1.585573 -0.715355 12 1 0 -2.599376 0.464620 1.286063 13 1 0 -0.728475 -1.704797 -0.971565 14 1 0 -1.371675 -1.615687 0.655947 15 1 0 0.619021 -0.478936 1.469897 16 1 0 1.110944 -1.930942 0.614470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315788 0.000000 3 C 2.505823 1.509941 0.000000 4 C 3.437768 2.527672 1.554592 0.000000 5 C 3.997345 2.951472 2.545893 1.509477 0.000000 6 C 4.381791 3.597512 3.583329 2.499611 1.316328 7 H 1.073508 2.090188 3.486044 4.332417 4.637914 8 H 2.068545 1.074998 2.200480 2.970874 2.852194 9 H 4.537955 3.325480 2.873036 2.204304 1.077598 10 H 4.299005 3.804931 3.874362 2.750694 2.091342 11 H 5.144455 4.339472 4.463951 3.483497 2.093087 12 H 1.075274 2.094424 2.767007 3.653814 4.529084 13 H 3.281811 2.137292 1.086107 2.168438 2.848032 14 H 2.661591 2.141987 1.084409 2.164097 3.464518 15 H 3.346285 2.819714 2.160722 1.083731 2.131727 16 H 4.377931 3.452387 2.163518 1.086953 2.135539 6 7 8 9 10 6 C 0.000000 7 H 4.811202 0.000000 8 H 3.401758 2.409222 0.000000 9 H 2.075386 5.144059 2.988404 0.000000 10 H 1.074677 4.695314 3.821143 3.043550 0.000000 11 H 1.073562 5.425154 3.910323 2.421429 1.825398 12 H 4.944322 1.825174 3.040347 5.171330 4.708386 13 H 4.057296 4.169646 2.459620 2.760192 4.572611 14 H 4.439137 3.727351 3.062713 3.874930 4.550078 15 H 2.612953 4.209118 3.430599 3.073299 2.413469 16 H 3.192051 5.331890 3.898069 2.549103 3.491779 11 12 13 14 15 11 H 0.000000 12 H 5.820357 0.000000 13 H 4.794894 3.647399 0.000000 14 H 5.395887 2.496392 1.752267 0.000000 15 H 3.684835 3.358894 3.046180 2.432609 0.000000 16 H 4.101264 4.467239 2.439285 2.502899 1.755581 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): 5.9433379 2.1904399 1.8120427 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 219.4772149827 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.28D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000195 0.000012 -0.000148 Rot= 1.000000 -0.000005 0.000220 -0.000083 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723027. 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) = -231.690964531 A.U. after 10 cycles NFock= 10 Conv=0.72D-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=4698997. 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= 4.15D-02 3.77D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-05 6.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.30D-08 3.86D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-10 2.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-12 2.07D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-15 9.23D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001022953 -0.000893660 0.000321521 2 6 -0.000111389 0.000866286 0.000420255 3 6 0.000188461 0.000464371 -0.000703292 4 6 -0.000195315 0.000429070 0.000457104 5 6 0.000842512 -0.000752106 0.000244331 6 6 0.000365977 -0.000211241 -0.000699926 7 1 -0.000091596 -0.000109367 0.000142444 8 1 -0.000015993 0.000095488 0.000327267 9 1 0.000124335 -0.000101251 0.000340179 10 1 -0.000026987 0.000006535 -0.000380870 11 1 0.000037158 -0.000139478 0.000013073 12 1 -0.000067364 -0.000112205 -0.000274090 13 1 0.000087540 0.000192990 -0.000001075 14 1 0.000052852 0.000033889 -0.000226542 15 1 -0.000051191 0.000086650 -0.000109652 16 1 -0.000116048 0.000144030 0.000129274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001022953 RMS 0.000376370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000275 at pt 39 Maximum DWI gradient std dev = 0.094599016 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 17.71748 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.246318 0.876532 0.373010 2 6 0 -1.366602 0.261363 -0.388068 3 6 0 -0.758830 -1.086531 -0.082608 4 6 0 0.675208 -0.935023 0.497326 5 6 0 1.573372 -0.120540 -0.401632 6 6 0 2.135257 1.018280 -0.055047 7 1 0 -2.623956 1.850458 0.125486 8 1 0 -1.005308 0.745110 -1.277474 9 1 0 1.739649 -0.522749 -1.387415 10 1 0 1.986588 1.447900 0.918710 11 1 0 2.765185 1.568721 -0.727907 12 1 0 -2.627066 0.433382 1.275755 13 1 0 -0.714671 -1.684331 -0.988351 14 1 0 -1.372973 -1.620053 0.634425 15 1 0 0.607676 -0.460706 1.469349 16 1 0 1.100954 -1.925393 0.636341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315892 0.000000 3 C 2.504760 1.509805 0.000000 4 C 3.439839 2.526707 1.554266 0.000000 5 C 4.022966 2.964706 2.544422 1.509374 0.000000 6 C 4.404716 3.598172 3.578649 2.500450 1.316338 7 H 1.073505 2.090431 3.485385 4.333780 4.666932 8 H 2.069173 1.074983 2.200764 2.965955 2.857628 9 H 4.576572 3.355938 2.874503 2.203464 1.077584 10 H 4.306012 3.789383 3.868243 2.752381 2.091424 11 H 5.177480 4.346992 4.459311 3.483954 2.092958 12 H 1.075314 2.094437 2.765066 3.658346 4.556769 13 H 3.279827 2.138009 1.086133 2.168055 2.832812 14 H 2.657819 2.141321 1.084414 2.164048 3.464521 15 H 3.336982 2.805202 2.160456 1.083682 2.132804 16 H 4.373140 3.452557 2.163186 1.086931 2.134962 6 7 8 9 10 6 C 0.000000 7 H 4.834793 0.000000 8 H 3.381138 2.410418 0.000000 9 H 2.075206 5.192498 3.025614 0.000000 10 H 1.074652 4.695570 3.777377 3.043460 0.000000 11 H 1.073562 5.463561 3.898330 2.420934 1.825420 12 H 4.979243 1.825167 3.040765 5.203351 4.737355 13 H 4.036986 4.169022 2.463787 2.744487 4.554619 14 H 4.443405 3.724033 3.063418 3.870443 4.558487 15 H 2.616235 4.194151 3.405987 3.073485 2.418135 16 H 3.195780 5.328507 3.902642 2.543802 3.499026 11 12 13 14 15 11 H 0.000000 12 H 5.863448 0.000000 13 H 4.770700 3.642546 0.000000 14 H 5.398942 2.490110 1.752397 0.000000 15 H 3.688001 3.361611 3.047319 2.442162 0.000000 16 H 4.103617 4.457667 2.448311 2.492699 1.755714 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): 5.9985863 2.1746768 1.8045381 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 219.3983197319 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000205 -0.000011 -0.000163 Rot= 1.000000 -0.000028 0.000218 -0.000080 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723013. 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) = -231.691222252 A.U. after 10 cycles NFock= 10 Conv=0.70D-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=4698978. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-02 3.79D-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= 1.13D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-05 6.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.54D-08 3.88D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.99D-10 2.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-12 2.10D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.62D-15 9.41D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000968861 -0.000842274 0.000201399 2 6 -0.000125625 0.000831796 0.000449809 3 6 0.000168348 0.000455504 -0.000561251 4 6 -0.000120930 0.000347508 0.000350087 5 6 0.000756580 -0.000655429 0.000199870 6 6 0.000352231 -0.000212792 -0.000613967 7 1 -0.000089743 -0.000103817 0.000120626 8 1 -0.000030724 0.000068366 0.000342848 9 1 0.000101752 -0.000074045 0.000310391 10 1 -0.000012411 -0.000011282 -0.000346773 11 1 0.000030091 -0.000121728 0.000017515 12 1 -0.000049358 -0.000082587 -0.000299468 13 1 0.000068501 0.000170798 0.000006387 14 1 0.000049034 0.000039813 -0.000189781 15 1 -0.000030895 0.000070529 -0.000087159 16 1 -0.000097991 0.000119638 0.000099468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968861 RMS 0.000342210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000291 at pt 17 Maximum DWI gradient std dev = 0.103551157 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 18.00793 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.263608 0.865712 0.376088 2 6 0 -1.366193 0.271704 -0.381313 3 6 0 -0.755788 -1.078035 -0.090329 4 6 0 0.673072 -0.929133 0.502335 5 6 0 1.584342 -0.130772 -0.397747 6 6 0 2.141158 1.014746 -0.065306 7 1 0 -2.643747 1.841856 0.141469 8 1 0 -0.991776 0.774948 -1.254323 9 1 0 1.764542 -0.551474 -1.373274 10 1 0 1.979060 1.462966 0.897828 11 1 0 2.780379 1.552211 -0.739883 12 1 0 -2.657237 0.401841 1.262804 13 1 0 -0.702381 -1.663668 -1.003533 14 1 0 -1.373665 -1.623010 0.614789 15 1 0 0.598860 -0.444455 1.468692 16 1 0 1.091384 -1.920554 0.655468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316000 0.000000 3 C 2.503841 1.509656 0.000000 4 C 3.444053 2.526153 1.554047 0.000000 5 C 4.049508 2.977904 2.543230 1.509285 0.000000 6 C 4.429335 3.599095 3.573885 2.501232 1.316348 7 H 1.073503 2.090651 3.484807 4.337038 4.696674 8 H 2.069792 1.074983 2.200935 2.959976 2.861893 9 H 4.614616 3.385722 2.876678 2.202690 1.077551 10 H 4.316151 3.774391 3.861675 2.753936 2.091487 11 H 5.211379 4.354576 4.454727 3.484382 2.092843 12 H 1.075353 2.094481 2.763423 3.666164 4.586076 13 H 3.276973 2.138568 1.086168 2.167729 2.818838 14 H 2.653811 2.140611 1.084417 2.164079 3.464362 15 H 3.332273 2.792282 2.160333 1.083635 2.133815 16 H 4.370046 3.452622 2.162890 1.086899 2.134383 6 7 8 9 10 6 C 0.000000 7 H 4.860266 0.000000 8 H 3.359544 2.411543 0.000000 9 H 2.075009 5.239798 3.061181 0.000000 10 H 1.074619 4.699573 3.732424 3.043336 0.000000 11 H 1.073558 5.502892 3.885606 2.420455 1.825424 12 H 5.016385 1.825162 3.041200 5.235441 4.770162 13 H 4.017448 4.167569 2.468500 2.731189 4.536645 14 H 4.446826 3.720542 3.064249 3.866384 4.565536 15 H 2.619370 4.183687 3.381106 3.073603 2.422621 16 H 3.199613 5.326455 3.905456 2.538369 3.506411 11 12 13 14 15 11 H 0.000000 12 H 5.907772 0.000000 13 H 4.747737 3.636492 0.000000 14 H 5.401226 2.483445 1.752496 0.000000 15 H 3.691003 3.370575 3.048213 2.451324 0.000000 16 H 4.106070 4.451351 2.456800 2.483274 1.755784 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): 6.0575586 2.1581436 1.7961543 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 219.3074286379 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000212 -0.000032 -0.000179 Rot= 1.000000 -0.000056 0.000215 -0.000076 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722986. 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) = -231.691451579 A.U. after 10 cycles NFock= 10 Conv=0.65D-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=4698946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-02 3.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-05 6.56D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.81D-08 3.91D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-10 2.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-12 2.12D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.90D-15 9.60D-09. 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 -0.000898808 -0.000795451 0.000091747 2 6 -0.000141964 0.000796779 0.000475302 3 6 0.000148972 0.000436294 -0.000435822 4 6 -0.000059380 0.000278040 0.000262710 5 6 0.000663839 -0.000560870 0.000156384 6 6 0.000342252 -0.000212378 -0.000534952 7 1 -0.000086805 -0.000097153 0.000100935 8 1 -0.000048505 0.000039310 0.000360764 9 1 0.000080484 -0.000052658 0.000271493 10 1 0.000000728 -0.000022956 -0.000304088 11 1 0.000024787 -0.000104943 0.000018236 12 1 -0.000027004 -0.000051546 -0.000326588 13 1 0.000052603 0.000150009 0.000012222 14 1 0.000044503 0.000043059 -0.000157117 15 1 -0.000015249 0.000057039 -0.000066249 16 1 -0.000080455 0.000097425 0.000075023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898808 RMS 0.000311347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000379 at pt 15 Maximum DWI gradient std dev = 0.114412924 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29044 NET REACTION COORDINATE UP TO THIS POINT = 18.29837 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282122 0.854743 0.377852 2 6 0 -1.365641 0.282344 -0.373523 3 6 0 -0.752792 -1.069119 -0.096851 4 6 0 0.671735 -0.923788 0.506681 5 6 0 1.595053 -0.140556 -0.394296 6 6 0 2.147654 1.010825 -0.075316 7 1 0 -2.664724 1.832825 0.155638 8 1 0 -0.977048 0.805197 -1.228648 9 1 0 1.787648 -0.578224 -1.359886 10 1 0 1.973653 1.476096 0.877557 11 1 0 2.795385 1.536138 -0.751334 12 1 0 -2.689827 0.370098 1.246967 13 1 0 -0.691606 -1.642924 -1.017103 14 1 0 -1.373811 -1.624712 0.597135 15 1 0 0.592540 -0.430138 1.468043 16 1 0 1.082439 -1.916406 0.671898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316109 0.000000 3 C 2.503086 1.509497 0.000000 4 C 3.450368 2.525948 1.553914 0.000000 5 C 4.076680 2.990816 2.542258 1.509214 0.000000 6 C 4.455630 3.600396 3.569204 2.501956 1.316356 7 H 1.073502 2.090842 3.484324 4.342131 4.726770 8 H 2.070390 1.074997 2.200981 2.952837 2.864664 9 H 4.651469 3.414194 2.879248 2.201988 1.077502 10 H 4.329828 3.760470 3.855009 2.755355 2.091533 11 H 5.245993 4.362210 4.450311 3.484785 2.092744 12 H 1.075391 2.094554 2.762118 3.677262 4.616784 13 H 3.273222 2.138966 1.086213 2.167435 2.806031 14 H 2.649682 2.139885 1.084420 2.164194 3.464073 15 H 3.332135 2.780912 2.160349 1.083595 2.134759 16 H 4.368753 3.452608 2.162624 1.086860 2.133819 6 7 8 9 10 6 C 0.000000 7 H 4.887536 0.000000 8 H 3.337098 2.412575 0.000000 9 H 2.074801 5.285224 3.094289 0.000000 10 H 1.074579 4.707756 3.686848 3.043185 0.000000 11 H 1.073550 5.542871 3.872126 2.419998 1.825414 12 H 5.055708 1.825157 3.041643 5.267141 4.807051 13 H 3.998843 4.165255 2.473768 2.719888 4.519030 14 H 4.449602 3.716980 3.065186 3.862628 4.571560 15 H 2.622348 4.177700 3.355862 3.073662 2.426907 16 H 3.203387 5.325832 3.906493 2.533022 3.513634 11 12 13 14 15 11 H 0.000000 12 H 5.953184 0.000000 13 H 4.726116 3.629208 0.000000 14 H 5.402919 2.476579 1.752570 0.000000 15 H 3.693833 3.385732 3.048907 2.460086 0.000000 16 H 4.108507 4.448459 2.464702 2.474639 1.755801 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): 6.1202806 2.1409426 1.7869550 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 219.2059665566 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000214 -0.000052 -0.000197 Rot= 1.000000 -0.000089 0.000212 -0.000070 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722971. 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) = -231.691655023 A.U. after 10 cycles NFock= 10 Conv=0.57D-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=4698925. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-02 3.87D-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= 1.21D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-05 6.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.11D-08 3.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-10 2.97D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-12 2.14D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-15 1.03D-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 -0.000814365 -0.000753540 -0.000004737 2 6 -0.000162917 0.000760838 0.000494714 3 6 0.000130799 0.000408971 -0.000328208 4 6 -0.000011472 0.000222011 0.000193872 5 6 0.000568601 -0.000471136 0.000115837 6 6 0.000336446 -0.000209684 -0.000463129 7 1 -0.000083102 -0.000089876 0.000083673 8 1 -0.000069651 0.000008597 0.000379098 9 1 0.000061606 -0.000037691 0.000225953 10 1 0.000011757 -0.000028192 -0.000255195 11 1 0.000021262 -0.000089807 0.000016061 12 1 -0.000000252 -0.000019387 -0.000353568 13 1 0.000039679 0.000130911 0.000016811 14 1 0.000039690 0.000044079 -0.000128792 15 1 -0.000003866 0.000045906 -0.000048021 16 1 -0.000064213 0.000078000 0.000055631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814365 RMS 0.000284113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000416 at pt 13 Maximum DWI gradient std dev = 0.128277580 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29042 NET REACTION COORDINATE UP TO THIS POINT = 18.58879 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.301716 0.843660 0.378222 2 6 0 -1.364974 0.293169 -0.364678 3 6 0 -0.749871 -1.059901 -0.102134 4 6 0 0.671163 -0.918928 0.510418 5 6 0 1.605310 -0.149744 -0.391408 6 6 0 2.154866 1.006502 -0.084977 7 1 0 -2.686705 1.823429 0.167879 8 1 0 -0.961272 0.835647 -1.200390 9 1 0 1.808379 -0.602642 -1.347719 10 1 0 1.970886 1.487065 0.858336 11 1 0 2.810202 1.520553 -0.762308 12 1 0 -2.724577 0.338293 1.228120 13 1 0 -0.682302 -1.622230 -1.029068 14 1 0 -1.373469 -1.625342 0.581509 15 1 0 0.588601 -0.417625 1.467489 16 1 0 1.074287 -1.912869 0.685761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316216 0.000000 3 C 2.502501 1.509331 0.000000 4 C 3.458642 2.526030 1.553844 0.000000 5 C 4.104148 3.003244 2.541445 1.509161 0.000000 6 C 4.483547 3.602270 3.564802 2.502629 1.316365 7 H 1.073503 2.091001 3.483939 4.348923 4.756848 8 H 2.070959 1.075023 2.200900 2.944528 2.865797 9 H 4.686528 3.440787 2.881876 2.201357 1.077444 10 H 4.347368 3.748215 3.848644 2.756653 2.091567 11 H 5.281164 4.369974 4.446199 3.485167 2.092659 12 H 1.075423 2.094650 2.761157 3.691443 4.648545 13 H 3.268574 2.139207 1.086271 2.167145 2.794279 14 H 2.645551 2.139165 1.084421 2.164393 3.463681 15 H 3.336357 2.771014 2.160496 1.083563 2.135640 16 H 4.369260 3.452538 2.162380 1.086818 2.133282 6 7 8 9 10 6 C 0.000000 7 H 4.916514 0.000000 8 H 3.314159 2.413502 0.000000 9 H 2.074588 5.328099 3.124316 0.000000 10 H 1.074537 4.720490 3.641463 3.043020 0.000000 11 H 1.073541 5.583275 3.858112 2.419569 1.825393 12 H 5.097028 1.825151 3.042083 5.297924 4.848072 13 H 3.981339 4.162076 2.479584 2.710091 4.502158 14 H 4.451961 3.713449 3.066194 3.859015 4.576946 15 H 2.625162 4.175996 3.330222 3.073677 2.430972 16 H 3.206932 5.326649 3.905818 2.527969 3.520402 11 12 13 14 15 11 H 0.000000 12 H 5.999443 0.000000 13 H 4.705936 3.620695 0.000000 14 H 5.404221 2.469709 1.752621 0.000000 15 H 3.696489 3.406737 3.049437 2.468454 0.000000 16 H 4.110801 4.448961 2.471986 2.466790 1.755775 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): 6.1866981 2.1231732 1.7770250 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 219.0953238223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000211 -0.000071 -0.000215 Rot= 1.000000 -0.000125 0.000207 -0.000063 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722971. 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) = -231.691835120 A.U. after 10 cycles NFock= 10 Conv=0.46D-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=4698925. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-02 3.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 1.18D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-05 6.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-08 3.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-10 3.04D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-12 2.16D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 -0.000718191 -0.000715411 -0.000086057 2 6 -0.000189555 0.000723038 0.000506297 3 6 0.000113963 0.000375758 -0.000238386 4 6 0.000023317 0.000179205 0.000141265 5 6 0.000475252 -0.000388179 0.000079509 6 6 0.000333926 -0.000204554 -0.000398019 7 1 -0.000078839 -0.000082402 0.000068844 8 1 -0.000093597 -0.000022904 0.000395050 9 1 0.000045670 -0.000028589 0.000177558 10 1 0.000020365 -0.000027874 -0.000203794 11 1 0.000019214 -0.000076701 0.000012161 12 1 0.000030066 0.000013137 -0.000377612 13 1 0.000029366 0.000113621 0.000020438 14 1 0.000034967 0.000043358 -0.000104746 15 1 0.000003907 0.000036793 -0.000033208 16 1 -0.000049831 0.000061704 0.000040700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723038 RMS 0.000260501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000441 at pt 15 Maximum DWI gradient std dev = 0.146352019 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29041 NET REACTION COORDINATE UP TO THIS POINT = 18.87921 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322197 0.832499 0.377176 2 6 0 -1.364271 0.304043 -0.354809 3 6 0 -0.747056 -1.050503 -0.106177 4 6 0 0.671290 -0.914463 0.513601 5 6 0 1.614950 -0.158205 -0.389194 6 6 0 2.162918 1.001770 -0.094190 7 1 0 -2.709507 1.813717 0.178142 8 1 0 -0.944763 0.866023 -1.169633 9 1 0 1.826256 -0.624469 -1.337193 10 1 0 1.971205 1.495737 0.840576 11 1 0 2.824883 1.505465 -0.772837 12 1 0 -2.761055 0.306598 1.206282 13 1 0 -0.674391 -1.601721 -1.039458 14 1 0 -1.372690 -1.625100 0.567906 15 1 0 0.586854 -0.406707 1.467075 16 1 0 1.067044 -1.909816 0.697260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316316 0.000000 3 C 2.502078 1.509161 0.000000 4 C 3.468639 2.526342 1.553814 0.000000 5 C 4.131579 3.015065 2.540741 1.509125 0.000000 6 C 4.512992 3.604970 3.560887 2.503260 1.316373 7 H 1.073505 2.091127 3.483649 4.357212 4.786573 8 H 2.071489 1.075057 2.200704 2.935138 2.865355 9 H 4.719266 3.465065 2.884239 2.200791 1.077383 10 H 4.368972 3.738246 3.842995 2.757853 2.091596 11 H 5.316751 4.378034 4.442539 3.485532 2.092586 12 H 1.075447 2.094759 2.760519 3.708341 4.680919 13 H 3.263058 2.139303 1.086341 2.166835 2.783463 14 H 2.641541 2.138473 1.084421 2.164673 3.463208 15 H 3.344561 2.762484 2.160765 1.083539 2.136462 16 H 4.371464 3.452436 2.162149 1.086775 2.132774 6 7 8 9 10 6 C 0.000000 7 H 4.947116 0.000000 8 H 3.291304 2.414321 0.000000 9 H 2.074379 5.367880 3.150902 0.000000 10 H 1.074498 4.738037 3.597269 3.042854 0.000000 11 H 1.073530 5.623954 3.844030 2.419168 1.825367 12 H 5.140039 1.825141 3.042507 5.327248 4.893064 13 H 3.965100 4.158061 2.485922 2.701278 4.486419 14 H 4.454137 3.710049 3.067223 3.855375 4.582096 15 H 2.627801 4.178233 3.304228 3.073672 2.434794 16 H 3.210088 5.328839 3.903580 2.523394 3.526448 11 12 13 14 15 11 H 0.000000 12 H 6.046230 0.000000 13 H 4.687282 3.610983 0.000000 14 H 5.405335 2.463035 1.752651 0.000000 15 H 3.698971 3.432974 3.049837 2.476448 0.000000 16 H 4.112825 4.452633 2.478650 2.459694 1.755715 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): 6.2566785 2.1049220 1.7664623 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 218.9766419646 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000203 -0.000088 -0.000232 Rot= 1.000000 -0.000162 0.000200 -0.000055 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722971. 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) = -231.691994196 A.U. after 10 cycles NFock= 10 Conv=0.31D-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=4698925. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-02 3.79D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-05 6.47D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.80D-08 3.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-10 3.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 2.17D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.95D-15 1.08D-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 -0.000613623 -0.000678950 -0.000150990 2 6 -0.000221093 0.000682229 0.000508665 3 6 0.000098368 0.000338620 -0.000165411 4 6 0.000046417 0.000148082 0.000101989 5 6 0.000387617 -0.000312905 0.000048089 6 6 0.000332529 -0.000197163 -0.000338786 7 1 -0.000074068 -0.000075020 0.000056248 8 1 -0.000118907 -0.000053792 0.000405567 9 1 0.000032663 -0.000023802 0.000130628 10 1 0.000026627 -0.000023850 -0.000154142 11 1 0.000018126 -0.000065678 0.000007742 12 1 0.000062314 0.000044828 -0.000395613 13 1 0.000021216 0.000098100 0.000023284 14 1 0.000030605 0.000041374 -0.000084696 15 1 0.000008818 0.000029363 -0.000022063 16 1 -0.000037609 0.000048563 0.000029489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682229 RMS 0.000240112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 15 Maximum DWI gradient std dev = 0.169234411 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29042 NET REACTION COORDINATE UP TO THIS POINT = 19.16962 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343346 0.821295 0.374749 2 6 0 -1.363648 0.314820 -0.344000 3 6 0 -0.744377 -1.041037 -0.109015 4 6 0 0.672028 -0.910274 0.516290 5 6 0 1.623851 -0.165840 -0.387727 6 6 0 2.171925 0.996628 -0.102864 7 1 0 -2.732959 1.803722 0.186448 8 1 0 -0.927956 0.896020 -1.136598 9 1 0 1.840949 -0.643551 -1.328630 10 1 0 1.974940 1.502057 0.824614 11 1 0 2.839530 1.490841 -0.782941 12 1 0 -2.798706 0.275198 1.181620 13 1 0 -0.667768 -1.581529 -1.048329 14 1 0 -1.371515 -1.624185 0.556268 15 1 0 0.587052 -0.397123 1.466807 16 1 0 1.060767 -1.907087 0.706653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316406 0.000000 3 C 2.501801 1.508994 0.000000 4 C 3.480064 2.526843 1.553805 0.000000 5 C 4.158661 3.026235 2.540109 1.509105 0.000000 6 C 4.543846 3.608780 3.557659 2.503861 1.316383 7 H 1.073508 2.091223 3.483448 4.366750 4.815666 8 H 2.071976 1.075096 2.200413 2.924840 2.863577 9 H 4.749273 3.486748 2.886064 2.200283 1.077328 10 H 4.394702 3.731134 3.838447 2.758983 2.091630 11 H 5.352639 4.386616 4.439479 3.485888 2.092525 12 H 1.075460 2.094869 2.760160 3.727467 4.713425 13 H 3.256727 2.139268 1.086421 2.166489 2.773462 14 H 2.637760 2.137823 1.084420 2.165026 3.462675 15 H 3.356243 2.755198 2.161145 1.083525 2.137228 16 H 4.375181 3.452323 2.161921 1.086734 2.132293 6 7 8 9 10 6 C 0.000000 7 H 4.979256 0.000000 8 H 3.269250 2.415038 0.000000 9 H 2.074183 5.404186 3.173954 0.000000 10 H 1.074466 4.760521 3.555339 3.042704 0.000000 11 H 1.073520 5.664824 3.830513 2.418795 1.825342 12 H 5.184355 1.825123 3.042903 5.354610 4.941693 13 H 3.950273 4.153265 2.492737 2.692960 4.472172 14 H 4.456354 3.706864 3.068220 3.851546 4.587392 15 H 2.630253 4.183959 3.277985 3.073671 2.438346 16 H 3.212716 5.332267 3.900000 2.519441 3.531556 11 12 13 14 15 11 H 0.000000 12 H 6.093192 0.000000 13 H 4.670228 3.600139 0.000000 14 H 5.406456 2.456745 1.752659 0.000000 15 H 3.701274 3.463626 3.050132 2.484099 0.000000 16 H 4.114462 4.459092 2.484711 2.453293 1.755628 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): 6.3300249 2.0862620 1.7553709 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 218.8507562858 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000189 -0.000104 -0.000246 Rot= 1.000000 -0.000198 0.000192 -0.000046 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722915. 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) = -231.692134212 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=4698853. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-02 3.76D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 6.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-07 4.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 3.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-12 2.17D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.37D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 -0.000504129 -0.000641762 -0.000199104 2 6 -0.000255183 0.000637507 0.000500870 3 6 0.000083814 0.000299129 -0.000107756 4 6 0.000059713 0.000126207 0.000073100 5 6 0.000308556 -0.000245197 0.000021871 6 6 0.000329198 -0.000188025 -0.000284584 7 1 -0.000068719 -0.000067885 0.000045598 8 1 -0.000143656 -0.000082488 0.000408213 9 1 0.000022179 -0.000021280 0.000089023 10 1 0.000030854 -0.000018388 -0.000110061 11 1 0.000017415 -0.000056509 0.000003766 12 1 0.000094444 0.000074317 -0.000405024 13 1 0.000014784 0.000084195 0.000025446 14 1 0.000026749 0.000038562 -0.000068220 15 1 0.000011572 0.000023306 -0.000014373 16 1 -0.000027592 0.000038311 0.000021236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641762 RMS 0.000222189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000496 at pt 17 Maximum DWI gradient std dev = 0.196543228 at pt 185 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29042 NET REACTION COORDINATE UP TO THIS POINT = 19.46004 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364937 0.810076 0.371030 2 6 0 -1.363234 0.325363 -0.332372 3 6 0 -0.741864 -1.031605 -0.110720 4 6 0 0.673275 -0.906234 0.518541 5 6 0 1.631936 -0.172580 -0.387048 6 6 0 2.181978 0.991082 -0.110926 7 1 0 -2.756898 1.793465 0.192875 8 1 0 -0.911335 0.925348 -1.101610 9 1 0 1.852279 -0.659833 -1.322234 10 1 0 1.982292 1.506048 0.810685 11 1 0 2.854263 1.476620 -0.792624 12 1 0 -2.836931 0.244268 1.154418 13 1 0 -0.662318 -1.561769 -1.055761 14 1 0 -1.369984 -1.622782 0.546498 15 1 0 0.588920 -0.388583 1.466664 16 1 0 1.055466 -1.904508 0.714229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316484 0.000000 3 C 2.501647 1.508838 0.000000 4 C 3.492594 2.527500 1.553803 0.000000 5 C 4.185127 3.036772 2.539529 1.509097 0.000000 6 C 4.575967 3.613966 3.555293 2.504441 1.316396 7 H 1.073511 2.091293 3.483324 4.377273 4.843915 8 H 2.072418 1.075139 2.200056 2.913859 2.860817 9 H 4.776263 3.505705 2.887137 2.199823 1.077283 10 H 4.424486 3.727351 3.835322 2.760069 2.091676 11 H 5.388730 4.395965 4.437151 3.486238 2.092471 12 H 1.075460 2.094971 2.760024 3.748272 4.745593 13 H 3.249660 2.139121 1.086510 2.166094 2.764168 14 H 2.634297 2.137224 1.084418 2.165439 3.462098 15 H 3.370826 2.749028 2.161620 1.083520 2.137940 16 H 4.380172 3.452218 2.161688 1.086698 2.131831 6 7 8 9 10 6 C 0.000000 7 H 5.012844 0.000000 8 H 3.248747 2.415662 0.000000 9 H 2.074004 5.436795 3.193593 0.000000 10 H 1.074444 4.787925 3.516698 3.042579 0.000000 11 H 1.073511 5.705850 3.818258 2.418448 1.825321 12 H 5.229558 1.825097 3.043264 5.379582 4.993511 13 H 3.936976 4.147764 2.499972 2.684715 4.459718 14 H 4.458803 3.703961 3.069135 3.847390 4.593161 15 H 2.632508 4.192656 3.251647 3.073695 2.441602 16 H 3.214709 5.336753 3.895338 2.516209 3.535563 11 12 13 14 15 11 H 0.000000 12 H 6.139980 0.000000 13 H 4.654824 3.588259 0.000000 14 H 5.407754 2.450996 1.752640 0.000000 15 H 3.703396 3.497779 3.050342 2.491437 0.000000 16 H 4.115617 4.467859 2.490204 2.447511 1.755521 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): 6.4064998 2.0672564 1.7438566 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 218.7182616056 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000170 -0.000118 -0.000257 Rot= 1.000000 -0.000231 0.000182 -0.000036 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722885. 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) = -231.692256664 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=4698811. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-02 3.85D-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= 1.42D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-05 6.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 4.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-10 3.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.75D-12 2.28D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.84D-15 1.08D-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 -0.000392797 -0.000601801 -0.000230705 2 6 -0.000288683 0.000588556 0.000482473 3 6 0.000070129 0.000258464 -0.000063620 4 6 0.000065170 0.000110770 0.000051962 5 6 0.000239842 -0.000184245 0.000000957 6 6 0.000320576 -0.000177800 -0.000234771 7 1 -0.000062681 -0.000061043 0.000036618 8 1 -0.000165972 -0.000107657 0.000401798 9 1 0.000013691 -0.000019079 0.000055403 10 1 0.000033387 -0.000013556 -0.000074197 11 1 0.000016570 -0.000048805 0.000000818 12 1 0.000124523 0.000100439 -0.000404529 13 1 0.000009695 0.000071670 0.000026962 14 1 0.000023431 0.000035283 -0.000054822 15 1 0.000012741 0.000018339 -0.000009582 16 1 -0.000019620 0.000030465 0.000015237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601801 RMS 0.000205798 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000350 at pt 23 Maximum DWI gradient std dev = 0.227493548 at pt 183 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29043 NET REACTION COORDINATE UP TO THIS POINT = 19.75047 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.386752 0.798870 0.366139 2 6 0 -1.363154 0.335552 -0.320068 3 6 0 -0.739540 -1.022287 -0.111379 4 6 0 0.674926 -0.902222 0.520406 5 6 0 1.639168 -0.178386 -0.387160 6 6 0 2.193133 0.985142 -0.118328 7 1 0 -2.781179 1.782961 0.197544 8 1 0 -0.895360 0.953753 -1.065060 9 1 0 1.860199 -0.673336 -1.318095 10 1 0 1.993338 1.507778 0.798919 11 1 0 2.869203 1.462726 -0.801886 12 1 0 -2.875152 0.213957 1.125041 13 1 0 -0.657925 -1.542543 -1.061844 14 1 0 -1.368129 -1.621050 0.538477 15 1 0 0.592178 -0.380804 1.466607 16 1 0 1.051110 -1.901917 0.720271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316548 0.000000 3 C 2.501589 1.508698 0.000000 4 C 3.505907 2.528289 1.553795 0.000000 5 C 4.210762 3.046731 2.538990 1.509098 0.000000 6 C 4.609203 3.620751 3.553926 2.505011 1.316414 7 H 1.073513 2.091342 3.483265 4.388519 4.871162 8 H 2.072817 1.075182 2.199664 2.902437 2.857467 9 H 4.800066 3.521920 2.887312 2.199397 1.077252 10 H 4.458143 3.727235 3.833861 2.761137 2.091738 11 H 5.424947 4.406304 4.435663 3.486587 2.092422 12 H 1.075449 2.095057 2.760050 3.770211 4.777004 13 H 3.241943 2.138883 1.086606 2.165645 2.755497 14 H 2.631218 2.136683 1.084415 2.165898 3.461491 15 H 3.387726 2.743846 2.162178 1.083522 2.138600 16 H 4.386178 3.452136 2.161439 1.086670 2.131379 6 7 8 9 10 6 C 0.000000 7 H 5.047779 0.000000 8 H 3.230492 2.416209 0.000000 9 H 2.073846 5.465615 3.210071 0.000000 10 H 1.074434 4.820102 3.482232 3.042488 0.000000 11 H 1.073503 5.747019 3.807919 2.418124 1.825308 12 H 5.275245 1.825063 3.043586 5.401829 5.048022 13 H 3.925296 4.141647 2.507565 2.676217 4.449280 14 H 4.461638 3.701383 3.069927 3.842802 4.599658 15 H 2.634555 4.203800 3.225391 3.073762 2.444543 16 H 3.215987 5.342098 3.889860 2.513757 3.538361 11 12 13 14 15 11 H 0.000000 12 H 6.186283 0.000000 13 H 4.641105 3.575452 0.000000 14 H 5.409365 2.445900 1.752593 0.000000 15 H 3.705334 3.534514 3.050486 2.498488 0.000000 16 H 4.116218 4.478426 2.495173 2.442264 1.755398 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): 6.4858511 2.0479640 1.7320223 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 218.5796198199 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000148 -0.000131 -0.000265 Rot= 1.000000 -0.000261 0.000170 -0.000027 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722857. 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) = -231.692362572 A.U. after 10 cycles NFock= 10 Conv=0.31D-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=4698777. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-02 3.88D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-05 7.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 4.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-10 3.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-12 2.42D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 -0.000281997 -0.000557710 -0.000246717 2 6 -0.000318526 0.000535789 0.000453558 3 6 0.000057252 0.000217424 -0.000031174 4 6 0.000064598 0.000099014 0.000036442 5 6 0.000182246 -0.000129064 -0.000014628 6 6 0.000303598 -0.000167022 -0.000188964 7 1 -0.000055865 -0.000054480 0.000029084 8 1 -0.000184454 -0.000128496 0.000386476 9 1 0.000006787 -0.000015767 0.000030998 10 1 0.000034423 -0.000010791 -0.000047750 11 1 0.000015233 -0.000042122 -0.000000899 12 1 0.000151115 0.000122489 -0.000394187 13 1 0.000005654 0.000060267 0.000027836 14 1 0.000020598 0.000031810 -0.000043994 15 1 0.000012755 0.000014212 -0.000006981 16 1 -0.000013417 0.000024448 0.000010901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557710 RMS 0.000190087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000518 at pt 21 Maximum DWI gradient std dev = 0.261900083 at pt 136 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29044 NET REACTION COORDINATE UP TO THIS POINT = 20.04091 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.408599 0.787697 0.360219 2 6 0 -1.363511 0.345290 -0.307240 3 6 0 -0.737424 -1.013150 -0.111090 4 6 0 0.676884 -0.898130 0.521929 5 6 0 1.645535 -0.183236 -0.388041 6 6 0 2.205419 0.978815 -0.125043 7 1 0 -2.805668 1.772223 0.200596 8 1 0 -0.880427 0.981034 -1.027360 9 1 0 1.864753 -0.684116 -1.316211 10 1 0 2.008054 1.507330 0.789359 11 1 0 2.884454 1.449082 -0.810720 12 1 0 -2.912861 0.184384 1.093892 13 1 0 -0.654486 -1.523944 -1.066673 14 1 0 -1.365981 -1.619114 0.532083 15 1 0 0.596565 -0.373536 1.466592 16 1 0 1.047652 -1.899172 0.725040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316599 0.000000 3 C 2.501601 1.508582 0.000000 4 C 3.519711 2.529196 1.553773 0.000000 5 C 4.235399 3.056179 2.538494 1.509107 0.000000 6 C 4.643400 3.629299 3.553652 2.505577 1.316435 7 H 1.073516 2.091376 3.483258 4.400252 4.897298 8 H 2.073178 1.075227 2.199266 2.890809 2.853899 9 H 4.820600 3.535447 2.886503 2.198998 1.077235 10 H 4.495426 3.730994 3.834225 2.762204 2.091819 11 H 5.461221 4.417812 4.435095 3.486936 2.092377 12 H 1.075427 2.095124 2.760180 3.792789 4.807311 13 H 3.233669 2.138573 1.086705 2.165143 2.747387 14 H 2.628560 2.136201 1.084412 2.166384 3.460867 15 H 3.406396 2.739542 2.162802 1.083530 2.139209 16 H 4.392953 3.452090 2.161168 1.086650 2.130927 6 7 8 9 10 6 C 0.000000 7 H 5.083948 0.000000 8 H 3.215062 2.416694 0.000000 9 H 2.073710 5.490641 3.223689 0.000000 10 H 1.074436 4.856823 3.452648 3.042432 0.000000 11 H 1.073496 5.788322 3.800044 2.417818 1.825301 12 H 5.321063 1.825021 3.043871 5.421114 5.104736 13 H 3.915293 4.135006 2.515454 2.667235 4.441013 14 H 4.464969 3.699155 3.070570 3.837714 4.607055 15 H 2.636392 4.216897 3.199400 3.073882 2.447162 16 H 3.216501 5.348109 3.883811 2.512115 3.539883 11 12 13 14 15 11 H 0.000000 12 H 6.231843 0.000000 13 H 4.629092 3.561837 0.000000 14 H 5.411391 2.441530 1.752514 0.000000 15 H 3.707091 3.572989 3.050574 2.505266 0.000000 16 H 4.116213 4.490314 2.499662 2.437476 1.755262 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): 6.5678346 2.0284413 1.7199640 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 218.4352348733 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000123 -0.000143 -0.000269 Rot= 1.000000 -0.000286 0.000158 -0.000018 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722857. 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) = -231.692452512 A.U. after 10 cycles NFock= 10 Conv=0.34D-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=4698777. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-02 3.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-05 7.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 4.73D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-10 3.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-12 2.55D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-14 1.10D-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 -0.000173283 -0.000508858 -0.000248487 2 6 -0.000342207 0.000480124 0.000414649 3 6 0.000045202 0.000176541 -0.000008753 4 6 0.000059551 0.000088551 0.000024967 5 6 0.000135850 -0.000078778 -0.000024896 6 6 0.000275828 -0.000155991 -0.000147013 7 1 -0.000048245 -0.000048101 0.000022826 8 1 -0.000198301 -0.000144727 0.000363377 9 1 0.000001257 -0.000010564 0.000015867 10 1 0.000033966 -0.000010795 -0.000030730 11 1 0.000013200 -0.000036046 -0.000001442 12 1 0.000173362 0.000140211 -0.000375050 13 1 0.000002454 0.000049737 0.000028057 14 1 0.000018139 0.000028312 -0.000035252 15 1 0.000011911 0.000010681 -0.000005883 16 1 -0.000008685 0.000019702 0.000007761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508858 RMS 0.000174477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000495 at pt 23 Maximum DWI gradient std dev = 0.301814110 at pt 134 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 20.33136 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.430312 0.776577 0.353414 2 6 0 -1.364389 0.354503 -0.294043 3 6 0 -0.735533 -1.004247 -0.109943 4 6 0 0.679066 -0.893872 0.523147 5 6 0 1.651044 -0.187118 -0.389655 6 6 0 2.218839 0.972107 -0.131058 7 1 0 -2.830248 1.761267 0.202170 8 1 0 -0.866848 1.007035 -0.988932 9 1 0 1.866033 -0.692228 -1.316517 10 1 0 2.026361 1.504780 0.781985 11 1 0 2.900101 1.435619 -0.819113 12 1 0 -2.949636 0.155644 1.061386 13 1 0 -0.651916 -1.506059 -1.070329 14 1 0 -1.363567 -1.617064 0.527213 15 1 0 0.601851 -0.366572 1.466577 16 1 0 1.045038 -1.896158 0.728751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316639 0.000000 3 C 2.501661 1.508494 0.000000 4 C 3.533757 2.530207 1.553730 0.000000 5 C 4.258911 3.065180 2.538048 1.509122 0.000000 6 C 4.678414 3.639715 3.554538 2.506145 1.316460 7 H 1.073517 2.091400 3.483290 4.412264 4.922239 8 H 2.073505 1.075274 2.198890 2.879180 2.850423 9 H 4.837834 3.546368 2.884671 2.198617 1.077232 10 H 4.536065 3.738738 3.836511 2.763283 2.091919 11 H 5.497495 4.430619 4.435505 3.487289 2.092332 12 H 1.075397 2.095171 2.760364 3.815581 4.836244 13 H 3.224928 2.138207 1.086807 2.164591 2.739808 14 H 2.626341 2.135776 1.084407 2.166881 3.460241 15 H 3.426359 2.736026 2.163479 1.083544 2.139768 16 H 4.400278 3.452089 2.160867 1.086640 2.130468 6 7 8 9 10 6 C 0.000000 7 H 5.121240 0.000000 8 H 3.202910 2.417133 0.000000 9 H 2.073595 5.511905 3.234724 0.000000 10 H 1.074447 4.897818 3.428492 3.042411 0.000000 11 H 1.073489 5.829748 3.795053 2.417528 1.825299 12 H 5.366719 1.824974 3.044121 5.437276 5.163214 13 H 3.907016 4.127929 2.523581 2.657630 4.435019 14 H 4.468866 3.697286 3.071045 3.832099 4.615456 15 H 2.638020 4.231516 3.173862 3.074056 2.449460 16 H 3.216213 5.354613 3.877405 2.511295 3.540086 11 12 13 14 15 11 H 0.000000 12 H 6.276466 0.000000 13 H 4.618810 3.547532 0.000000 14 H 5.413901 2.437919 1.752402 0.000000 15 H 3.708668 3.612472 3.050616 2.511773 0.000000 16 H 4.115566 4.503105 2.503701 2.433082 1.755117 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): 6.6522335 2.0087410 1.7077669 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 218.2854756106 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000096 -0.000154 -0.000269 Rot= 1.000000 -0.000308 0.000144 -0.000009 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722857. 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) = -231.692526679 A.U. after 10 cycles NFock= 10 Conv=0.37D-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=4698777. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-02 4.00D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-05 7.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 4.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.73D-10 3.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-12 2.67D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.11D-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 -0.000067616 -0.000455117 -0.000237549 2 6 -0.000357922 0.000422715 0.000366642 3 6 0.000034106 0.000136164 0.000005060 4 6 0.000051239 0.000077487 0.000016459 5 6 0.000100339 -0.000032814 -0.000029849 6 6 0.000235529 -0.000144717 -0.000108914 7 1 -0.000039834 -0.000041794 0.000017713 8 1 -0.000207151 -0.000156389 0.000334012 9 1 -0.000002911 -0.000003239 0.000009360 10 1 0.000031853 -0.000013696 -0.000022453 11 1 0.000010378 -0.000030254 -0.000001009 12 1 0.000190842 0.000153632 -0.000348620 13 1 -0.000000032 0.000039867 0.000027585 14 1 0.000015924 0.000024867 -0.000028182 15 1 0.000010410 0.000007531 -0.000005725 16 1 -0.000005155 0.000015758 0.000005470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455117 RMS 0.000158758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000458 at pt 27 Maximum DWI gradient std dev = 0.348582905 at pt 177 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 20.62181 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.451754 0.765530 0.345867 2 6 0 -1.365851 0.363126 -0.280635 3 6 0 -0.733884 -0.995624 -0.108015 4 6 0 0.681399 -0.889375 0.524083 5 6 0 1.655702 -0.190012 -0.391961 6 6 0 2.233394 0.965015 -0.136366 7 1 0 -2.854813 1.750108 0.202388 8 1 0 -0.854867 1.031624 -0.950205 9 1 0 1.864138 -0.697693 -1.318928 10 1 0 2.048171 1.500163 0.776755 11 1 0 2.916212 1.422278 -0.827043 12 1 0 -2.985137 0.127824 1.027947 13 1 0 -0.650161 -1.488991 -1.072871 14 1 0 -1.360910 -1.614958 0.523802 15 1 0 0.607843 -0.359751 1.466525 16 1 0 1.043220 -1.892780 0.731567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316670 0.000000 3 C 2.501749 1.508437 0.000000 4 C 3.547833 2.531316 1.553661 0.000000 5 C 4.281197 3.073783 2.537668 1.509143 0.000000 6 C 4.714123 3.652074 3.556634 2.506719 1.316489 7 H 1.073516 2.091420 3.483351 4.424381 4.945914 8 H 2.073803 1.075323 2.198558 2.867730 2.847277 9 H 4.851751 3.554746 2.881804 2.198250 1.077243 10 H 4.579812 3.750529 3.840781 2.764380 2.092037 11 H 5.533724 4.444821 4.436942 3.487645 2.092286 12 H 1.075360 2.095195 2.760559 3.838236 4.863594 13 H 3.215808 2.137800 1.086908 2.163991 2.732762 14 H 2.624561 2.135406 1.084402 2.167371 3.459630 15 H 3.447211 2.733237 2.164195 1.083563 2.140278 16 H 4.407973 3.452143 2.160529 1.086640 2.129993 6 7 8 9 10 6 C 0.000000 7 H 5.159551 0.000000 8 H 3.194389 2.417535 0.000000 9 H 2.073500 5.529433 3.243375 0.000000 10 H 1.074467 4.942835 3.410212 3.042421 0.000000 11 H 1.073483 5.871280 3.793259 2.417248 1.825302 12 H 5.411984 1.824922 3.044338 5.450208 5.223084 13 H 3.900523 4.120502 2.531887 2.647338 4.431383 14 H 4.473376 3.695771 3.071347 3.825959 4.624910 15 H 2.639446 4.247297 3.148972 3.074285 2.451450 16 H 3.215091 5.361467 3.870818 2.511308 3.538931 11 12 13 14 15 11 H 0.000000 12 H 6.320010 0.000000 13 H 4.610308 3.532654 0.000000 14 H 5.416951 2.435070 1.752255 0.000000 15 H 3.710074 3.652339 3.050621 2.517987 0.000000 16 H 4.114241 4.516453 2.507306 2.429031 1.754963 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): 6.7388727 1.9889071 1.6955032 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 218.1306561024 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000068 -0.000164 -0.000266 Rot= 1.000000 -0.000325 0.000130 -0.000001 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722829. 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) = -231.692584967 A.U. after 10 cycles NFock= 10 Conv=0.40D-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=4698743. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-02 4.07D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-03 1.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 7.61D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-07 4.66D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.08D-10 3.94D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-12 2.76D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.13D-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 0.000034261 -0.000396575 -0.000215454 2 6 -0.000364309 0.000364659 0.000310690 3 6 0.000024135 0.000096567 0.000011377 4 6 0.000040579 0.000064399 0.000010266 5 6 0.000075405 0.000009148 -0.000029497 6 6 0.000181436 -0.000133120 -0.000074784 7 1 -0.000030673 -0.000035419 0.000013627 8 1 -0.000210779 -0.000163524 0.000299770 9 1 -0.000005580 0.000006135 0.000010652 10 1 0.000027814 -0.000019324 -0.000022074 11 1 0.000006749 -0.000024506 0.000000150 12 1 0.000203242 0.000162752 -0.000316297 13 1 -0.000001873 0.000030506 0.000026348 14 1 0.000013829 0.000021475 -0.000022461 15 1 0.000008388 0.000004576 -0.000006100 16 1 -0.000002623 0.000012252 0.000003788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396575 RMS 0.000143084 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 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 25 Maximum DWI gradient std dev = 0.412348659 at pt 261 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29044 NET REACTION COORDINATE UP TO THIS POINT = 20.91225 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.472808 0.754576 0.337721 2 6 0 -1.367955 0.371092 -0.267186 3 6 0 -0.732495 -0.987331 -0.105361 4 6 0 0.683822 -0.884570 0.524753 5 6 0 1.659509 -0.191874 -0.394924 6 6 0 2.249099 0.957520 -0.140948 7 1 0 -2.879269 1.738763 0.201344 8 1 0 -0.844693 1.054665 -0.911661 9 1 0 1.859118 -0.700456 -1.323367 10 1 0 2.073452 1.493446 0.773640 11 1 0 2.932868 1.409005 -0.834471 12 1 0 -3.019075 0.101016 0.994045 13 1 0 -0.649191 -1.472882 -1.074322 14 1 0 -1.358025 -1.612828 0.521840 15 1 0 0.614375 -0.352934 1.466399 16 1 0 1.042173 -1.888949 0.733609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316690 0.000000 3 C 2.501849 1.508413 0.000000 4 C 3.561754 2.532516 1.553562 0.000000 5 C 4.302160 3.082010 2.537377 1.509171 0.000000 6 C 4.750444 3.666458 3.560003 2.507299 1.316522 7 H 1.073514 2.091439 3.483431 4.436449 4.968239 8 H 2.074071 1.075372 2.198285 2.856619 2.844627 9 H 4.862295 3.560580 2.877897 2.197900 1.077267 10 H 4.626493 3.766467 3.847107 2.765497 2.092175 11 H 5.569888 4.460511 4.439473 3.488006 2.092239 12 H 1.075318 2.095194 2.760731 3.860447 4.889188 13 H 3.206402 2.137365 1.087008 2.163348 2.726290 14 H 2.623212 2.135087 1.084396 2.167835 3.459057 15 H 3.468601 2.731146 2.164936 1.083585 2.140740 16 H 4.415885 3.452258 2.160146 1.086653 2.129496 6 7 8 9 10 6 C 0.000000 7 H 5.198814 0.000000 8 H 3.189826 2.417907 0.000000 9 H 2.073423 5.543180 3.249699 0.000000 10 H 1.074494 4.991708 3.398284 3.042463 0.000000 11 H 1.073477 5.912918 3.794929 2.416979 1.825307 12 H 5.456690 1.824865 3.044519 5.459809 5.284058 13 H 3.895912 4.112813 2.540310 2.636338 4.430220 14 H 4.478541 3.694599 3.071474 3.819322 4.635448 15 H 2.640677 4.263932 3.124962 3.074564 2.453148 16 H 3.213084 5.368548 3.864199 2.512183 3.536345 11 12 13 14 15 11 H 0.000000 12 H 6.362384 0.000000 13 H 4.603689 3.517335 0.000000 14 H 5.420593 2.432966 1.752074 0.000000 15 H 3.711312 3.692038 3.050598 2.523864 0.000000 16 H 4.112190 4.530068 2.510466 2.425291 1.754803 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): 6.8276348 1.9689662 1.6832302 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 217.9709682246 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qloircBOAT180.chk" B after Tr= -0.000037 -0.000175 -0.000258 Rot= 1.000000 -0.000337 0.000114 0.000008 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722801. 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) = -231.692627051 A.U. after 10 cycles NFock= 10 Conv=0.43D-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=4698709. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-02 4.17D-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 1.18D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-05 7.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 4.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.41D-10 4.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-12 2.85D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 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 0.000131230 -0.000333143 -0.000183678 2 6 -0.000359861 0.000306751 0.000248179 3 6 0.000015503 0.000058105 0.000011030 4 6 0.000028264 0.000048167 0.000006072 5 6 0.000061220 0.000047369 -0.000023832 6 6 0.000112243 -0.000121325 -0.000044884 7 1 -0.000020793 -0.000028815 0.000010447 8 1 -0.000208643 -0.000165760 0.000261499 9 1 -0.000006512 0.000017479 0.000019243 10 1 0.000021503 -0.000027555 -0.000029113 11 1 0.000002317 -0.000018630 0.000001785 12 1 0.000209876 0.000167142 -0.000278917 13 1 -0.000003082 0.000021572 0.000024208 14 1 0.000011744 0.000018072 -0.000017859 15 1 0.000005946 0.000001663 -0.000006738 16 1 -0.000000955 0.000008906 0.000002558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359861 RMS 0.000127934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000376 at pt 21 Maximum DWI gradient std dev = 0.510357304 at pt 341 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29043 NET REACTION COORDINATE UP TO THIS POINT = 21.20268 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001160 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 -0.00109 0.29061 3 -0.00418 0.58113 4 -0.00879 0.87165 5 -0.01434 1.16215 6 -0.02037 1.45265 7 -0.02650 1.74316 8 -0.03249 2.03367 9 -0.03813 2.32416 10 -0.04328 2.61462 11 -0.04783 2.90499 12 -0.05177 3.19524 13 -0.05515 3.48541 14 -0.05804 3.77564 15 -0.06056 4.06601 16 -0.06277 4.35648 17 -0.06470 4.64702 18 -0.06640 4.93758 19 -0.06790 5.22816 20 -0.06921 5.51874 21 -0.07037 5.80931 22 -0.07139 6.09987 23 -0.07230 6.39041 24 -0.07310 6.68094 25 -0.07383 6.97146 26 -0.07449 7.26200 27 -0.07510 7.55255 28 -0.07566 7.84311 29 -0.07618 8.13370 30 -0.07666 8.42429 31 -0.07711 8.71488 32 -0.07752 9.00548 33 -0.07790 9.29607 34 -0.07825 9.58666 35 -0.07856 9.87724 36 -0.07885 10.16782 37 -0.07910 10.45839 38 -0.07933 10.74892 39 -0.07953 11.03933 40 -0.07971 11.32939 41 -0.07988 11.61874 42 -0.08005 11.90779 43 -0.08026 12.19746 44 -0.08051 12.48767 45 -0.08081 12.77810 46 -0.08116 13.06863 47 -0.08155 13.35919 48 -0.08198 13.64975 49 -0.08245 13.94033 50 -0.08294 14.23091 51 -0.08344 14.52149 52 -0.08396 14.81206 53 -0.08447 15.10264 54 -0.08498 15.39321 55 -0.08547 15.68379 56 -0.08595 15.97435 57 -0.08639 16.26491 58 -0.08681 16.55545 59 -0.08720 16.84598 60 -0.08755 17.13650 61 -0.08787 17.42700 62 -0.08816 17.71748 63 -0.08842 18.00793 64 -0.08865 18.29837 65 -0.08885 18.58879 66 -0.08903 18.87921 67 -0.08919 19.16962 68 -0.08933 19.46004 69 -0.08946 19.75047 70 -0.08956 20.04091 71 -0.08965 20.33136 72 -0.08973 20.62181 73 -0.08978 20.91225 74 -0.08983 21.20268 -------------------------------------------------------------------------- Total number of points: 73 Total number of gradient calculations: 74 Total number of Hessian calculations: 74 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.472808 0.754576 0.337721 2 6 0 -1.367955 0.371092 -0.267186 3 6 0 -0.732495 -0.987331 -0.105361 4 6 0 0.683822 -0.884570 0.524753 5 6 0 1.659509 -0.191874 -0.394924 6 6 0 2.249099 0.957520 -0.140948 7 1 0 -2.879269 1.738763 0.201344 8 1 0 -0.844693 1.054665 -0.911661 9 1 0 1.859118 -0.700456 -1.323367 10 1 0 2.073452 1.493446 0.773640 11 1 0 2.932868 1.409005 -0.834471 12 1 0 -3.019075 0.101016 0.994045 13 1 0 -0.649191 -1.472882 -1.074322 14 1 0 -1.358025 -1.612828 0.521840 15 1 0 0.614375 -0.352934 1.466399 16 1 0 1.042173 -1.888949 0.733609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316690 0.000000 3 C 2.501849 1.508413 0.000000 4 C 3.561754 2.532516 1.553562 0.000000 5 C 4.302160 3.082010 2.537377 1.509171 0.000000 6 C 4.750444 3.666458 3.560003 2.507299 1.316522 7 H 1.073514 2.091439 3.483431 4.436449 4.968239 8 H 2.074071 1.075372 2.198285 2.856619 2.844627 9 H 4.862295 3.560580 2.877897 2.197900 1.077267 10 H 4.626493 3.766467 3.847107 2.765497 2.092175 11 H 5.569888 4.460511 4.439473 3.488006 2.092239 12 H 1.075318 2.095194 2.760731 3.860447 4.889188 13 H 3.206402 2.137365 1.087008 2.163348 2.726290 14 H 2.623212 2.135087 1.084396 2.167835 3.459057 15 H 3.468601 2.731146 2.164936 1.083585 2.140740 16 H 4.415885 3.452258 2.160146 1.086653 2.129496 6 7 8 9 10 6 C 0.000000 7 H 5.198814 0.000000 8 H 3.189826 2.417907 0.000000 9 H 2.073423 5.543180 3.249699 0.000000 10 H 1.074494 4.991708 3.398284 3.042463 0.000000 11 H 1.073477 5.912918 3.794929 2.416979 1.825307 12 H 5.456690 1.824865 3.044519 5.459809 5.284058 13 H 3.895912 4.112813 2.540310 2.636338 4.430220 14 H 4.478541 3.694599 3.071474 3.819322 4.635448 15 H 2.640677 4.263932 3.124962 3.074564 2.453148 16 H 3.213084 5.368548 3.864199 2.512183 3.536345 11 12 13 14 15 11 H 0.000000 12 H 6.362384 0.000000 13 H 4.603689 3.517335 0.000000 14 H 5.420593 2.432966 1.752074 0.000000 15 H 3.711312 3.692038 3.050598 2.523864 0.000000 16 H 4.112190 4.530068 2.510466 2.425291 1.754803 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): 6.8276348 1.9689662 1.6832302 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17326 -11.16848 -11.16827 -11.16783 -11.15855 Alpha occ. eigenvalues -- -11.15425 -1.09976 -1.04959 -0.97674 -0.86566 Alpha occ. eigenvalues -- -0.76641 -0.74699 -0.65336 -0.63734 -0.59997 Alpha occ. eigenvalues -- -0.59648 -0.54865 -0.52215 -0.50766 -0.47380 Alpha occ. eigenvalues -- -0.46449 -0.36960 -0.35243 Alpha virt. eigenvalues -- 0.18472 0.19571 0.29147 0.30100 0.30565 Alpha virt. eigenvalues -- 0.31013 0.33351 0.36013 0.36353 0.37453 Alpha virt. eigenvalues -- 0.38100 0.38883 0.43617 0.50444 0.52538 Alpha virt. eigenvalues -- 0.59888 0.60605 0.86533 0.87516 0.94231 Alpha virt. eigenvalues -- 0.94863 0.96909 1.01328 1.02877 1.04107 Alpha virt. eigenvalues -- 1.08981 1.10141 1.11533 1.11942 1.14144 Alpha virt. eigenvalues -- 1.17331 1.19459 1.29462 1.31544 1.34777 Alpha virt. eigenvalues -- 1.34904 1.38387 1.39946 1.40417 1.43550 Alpha virt. eigenvalues -- 1.44713 1.53284 1.59801 1.63986 1.65603 Alpha virt. eigenvalues -- 1.74129 1.76949 2.00822 2.08758 2.33306 Alpha virt. eigenvalues -- 2.48567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196381 0.543933 -0.080737 0.000435 0.000190 0.000061 2 C 0.543933 5.290621 0.266480 -0.091702 -0.000643 0.000181 3 C -0.080737 0.266480 5.462487 0.248762 -0.091356 0.000505 4 C 0.000435 -0.091702 0.248762 5.455495 0.270509 -0.079297 5 C 0.000190 -0.000643 -0.091356 0.270509 5.289626 0.541809 6 C 0.000061 0.000181 0.000505 -0.079297 0.541809 5.195524 7 H 0.396730 -0.051700 0.002663 -0.000070 0.000001 0.000001 8 H -0.039157 0.395297 -0.039381 -0.001443 0.004112 0.001598 9 H 0.000001 0.000151 0.000119 -0.040487 0.397843 -0.041084 10 H 0.000006 0.000086 0.000001 -0.001813 -0.054323 0.399420 11 H 0.000000 0.000004 -0.000072 0.002584 -0.051578 0.395949 12 H 0.399696 -0.054717 -0.001860 0.000018 -0.000001 0.000000 13 H 0.000942 -0.047939 0.383963 -0.048410 -0.001319 0.000177 14 H 0.001875 -0.050366 0.393779 -0.037700 0.003546 -0.000049 15 H 0.001017 -0.000300 -0.041665 0.388820 -0.048917 0.001802 16 H -0.000026 0.004126 -0.044779 0.386605 -0.048428 0.001168 7 8 9 10 11 12 1 C 0.396730 -0.039157 0.000001 0.000006 0.000000 0.399696 2 C -0.051700 0.395297 0.000151 0.000086 0.000004 -0.054717 3 C 0.002663 -0.039381 0.000119 0.000001 -0.000072 -0.001860 4 C -0.000070 -0.001443 -0.040487 -0.001813 0.002584 0.000018 5 C 0.000001 0.004112 0.397843 -0.054323 -0.051578 -0.000001 6 C 0.000001 0.001598 -0.041084 0.399420 0.395949 0.000000 7 H 0.467842 -0.001948 0.000000 0.000000 0.000000 -0.021985 8 H -0.001948 0.442150 0.000069 0.000041 0.000035 0.002187 9 H 0.000000 0.000069 0.460486 0.002296 -0.002089 0.000000 10 H 0.000000 0.000041 0.002296 0.464685 -0.021377 0.000000 11 H 0.000000 0.000035 -0.002089 -0.021377 0.466615 0.000000 12 H -0.021985 0.002187 0.000000 0.000000 0.000000 0.472705 13 H -0.000065 -0.000224 0.001862 0.000006 0.000001 0.000073 14 H 0.000056 0.002170 -0.000039 -0.000001 0.000001 0.002384 15 H -0.000012 0.000302 0.002209 0.002253 0.000055 0.000057 16 H 0.000001 0.000012 -0.000734 0.000054 -0.000062 -0.000002 13 14 15 16 1 C 0.000942 0.001875 0.001017 -0.000026 2 C -0.047939 -0.050366 -0.000300 0.004126 3 C 0.383963 0.393779 -0.041665 -0.044779 4 C -0.048410 -0.037700 0.388820 0.386605 5 C -0.001319 0.003546 -0.048917 -0.048428 6 C 0.000177 -0.000049 0.001802 0.001168 7 H -0.000065 0.000056 -0.000012 0.000001 8 H -0.000224 0.002170 0.000302 0.000012 9 H 0.001862 -0.000039 0.002209 -0.000734 10 H 0.000006 -0.000001 0.002253 0.000054 11 H 0.000001 0.000001 0.000055 -0.000062 12 H 0.000073 0.002384 0.000057 -0.000002 13 H 0.513975 -0.023270 0.003157 -0.000517 14 H -0.023270 0.491833 -0.000841 -0.002099 15 H 0.003157 -0.000841 0.489669 -0.021916 16 H -0.000517 -0.002099 -0.021916 0.504410 Mulliken charges: 1 1 C -0.421347 2 C -0.203510 3 C -0.458910 4 C -0.452305 5 C -0.211070 6 C -0.417765 7 H 0.208486 8 H 0.234181 9 H 0.219398 10 H 0.208664 11 H 0.209935 12 H 0.201444 13 H 0.217587 14 H 0.218719 15 H 0.224309 16 H 0.222186 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011417 2 C 0.030670 3 C -0.022604 4 C -0.005811 5 C 0.008328 6 C 0.000834 APT charges: 1 1 C -0.944315 2 C -0.441180 3 C -0.912430 4 C -0.836284 5 C -0.576849 6 C -0.908252 7 H 0.583767 8 H 0.332074 9 H 0.471805 10 H 0.352066 11 H 0.640578 12 H 0.498157 13 H 0.413478 14 H 0.471662 15 H 0.356497 16 H 0.499225 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.137609 2 C -0.109107 3 C -0.027290 4 C 0.019438 5 C -0.105043 6 C 0.084392 Electronic spatial extent (au): = 764.3866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1477 Y= -0.2985 Z= -0.0356 Tot= 0.3349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5353 YY= -37.4297 ZZ= -38.7433 XY= 0.5946 XZ= -2.1868 YZ= -0.0609 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6326 YY= 1.4731 ZZ= 0.1595 XY= 0.5946 XZ= -2.1868 YZ= -0.0609 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.2468 YYY= 0.8086 ZZZ= -1.2916 XYY= 0.3293 XXY= 5.4731 XXZ= 1.4034 XZZ= 2.9679 YZZ= -0.9796 YYZ= -0.4451 XYZ= 1.6185 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -761.3264 YYYY= -216.3101 ZZZZ= -97.1226 XXXY= 11.4651 XXXZ= -4.4323 YYYX= 1.4055 YYYZ= 4.4396 ZZZX= 23.1489 ZZZY= 7.5439 XXYY= -146.2467 XXZZ= -137.7470 YYZZ= -51.8278 XXYZ= -0.7351 YYXZ= 8.8097 ZZXY= 4.9131 N-N= 2.179709682246D+02 E-N=-9.741629327588D+02 KE= 2.312791438586D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 49.005 3.204 52.190 -10.311 3.129 40.547 This type of calculation cannot be archived. OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 0 hours 6 minutes 13.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 16:49:34 2014.