Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1980. 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 08-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2 Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ---------------- chairTS_opt_3-21 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41241 -0.00002 -0.27758 H 1.80414 -0.00006 -1.27959 C 0.97722 1.20637 0.25665 H 1.30072 2.1258 -0.19917 H 0.82318 1.2788 1.31733 C 0.97722 -1.20635 0.25673 H 1.30068 -2.12583 -0.19903 H 0.82308 -1.27868 1.31739 C -1.41241 -0.00002 0.27758 H -1.80414 -0.00007 1.27959 C -0.97721 -1.20635 -0.25673 H -1.30068 -2.12583 0.19903 H -0.82308 -1.27868 -1.31739 C -0.97722 1.20637 -0.25665 H -1.30073 2.1258 0.19917 H -0.82318 1.2788 -1.31733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412414 -0.000016 -0.277575 2 1 0 1.804136 -0.000064 -1.279589 3 6 0 0.977217 1.206369 0.256652 4 1 0 1.300722 2.125797 -0.199173 5 1 0 0.823177 1.278797 1.317332 6 6 0 0.977215 -1.206352 0.256725 7 1 0 1.300683 -2.125827 -0.199028 8 1 0 0.823080 -1.278681 1.317391 9 6 0 -1.412414 -0.000019 0.277575 10 1 0 -1.804136 -0.000067 1.279589 11 6 0 -0.977213 -1.206354 -0.256725 12 1 0 -1.300678 -2.125830 0.199028 13 1 0 -0.823077 -1.278683 -1.317391 14 6 0 -0.977219 1.206367 -0.256652 15 1 0 -1.300726 2.125795 0.199172 16 1 0 -0.823181 1.278795 -1.317332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075862 0.000000 3 C 1.389302 2.121158 0.000000 4 H 2.130188 2.437213 1.076002 0.000000 5 H 2.127508 3.056430 1.074251 1.801457 0.000000 6 C 1.389288 2.121129 2.412721 3.378715 2.706396 7 H 2.130194 2.437200 3.378728 4.251624 3.757502 8 H 2.127490 3.056409 2.706363 3.757470 2.557478 9 C 2.878862 3.573647 2.676966 3.479582 2.777469 10 H 3.573647 4.423688 3.199658 4.043041 2.922275 11 C 2.676939 3.199576 3.147155 4.036772 3.448918 12 H 3.479526 4.042902 4.036790 5.000218 4.165675 13 H 2.777342 2.922079 3.448790 4.165503 4.024006 14 C 2.676965 3.199658 2.020718 2.457167 2.392509 15 H 3.479582 4.043041 2.457168 2.631769 2.545319 16 H 2.777470 2.922276 2.392510 2.545320 3.106759 6 7 8 9 10 6 C 0.000000 7 H 1.076000 0.000000 8 H 1.074245 1.801468 0.000000 9 C 2.676939 3.479527 2.777342 0.000000 10 H 3.199576 4.042903 2.922079 1.075862 0.000000 11 C 2.020747 2.457147 2.392515 1.389288 2.121130 12 H 2.457146 2.631640 2.545338 2.130194 2.437201 13 H 2.392514 2.545338 3.106752 2.127491 3.056410 14 C 3.147154 4.036790 3.448790 1.389302 2.121158 15 H 4.036772 5.000218 4.165504 2.130189 2.437214 16 H 3.448918 4.165676 4.024006 2.127508 3.056429 11 12 13 14 15 11 C 0.000000 12 H 1.076000 0.000000 13 H 1.074245 1.801468 0.000000 14 C 2.412721 3.378729 2.706363 0.000000 15 H 3.378716 4.251625 3.757470 1.076002 0.000000 16 H 2.706396 3.757502 2.557478 1.074251 1.801456 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): 4.5895863 4.0334812 2.4711664 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7451901611 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322324 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 302 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20666 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48824 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30775 Alpha virt. eigenvalues -- 2.75351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303582 0.407693 0.438471 -0.044487 -0.049697 0.438493 2 H 0.407693 0.468774 -0.042396 -0.002380 0.002274 -0.042400 3 C 0.438471 -0.042396 5.372919 0.387630 0.397061 -0.112721 4 H -0.044487 -0.002380 0.387630 0.471788 -0.024086 0.003382 5 H -0.049697 0.002274 0.397061 -0.024086 0.474376 0.000558 6 C 0.438493 -0.042400 -0.112721 0.003382 0.000558 5.372943 7 H -0.044486 -0.002379 0.003382 -0.000062 -0.000042 0.387631 8 H -0.049699 0.002274 0.000558 -0.000042 0.001850 0.397063 9 C -0.052702 0.000010 -0.055772 0.001084 -0.006375 -0.055774 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055774 0.000218 -0.018448 0.000187 0.000460 0.093317 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010548 13 H -0.006377 0.000397 0.000460 -0.000011 -0.000005 -0.020978 14 C -0.055772 0.000219 0.093360 -0.010549 -0.020979 -0.018448 15 H 0.001084 -0.000016 -0.010549 -0.000291 -0.000563 0.000187 16 H -0.006375 0.000397 -0.020979 -0.000563 0.000957 0.000460 7 8 9 10 11 12 1 C -0.044486 -0.049699 -0.052702 0.000010 -0.055774 0.001084 2 H -0.002379 0.002274 0.000010 0.000004 0.000218 -0.000016 3 C 0.003382 0.000558 -0.055772 0.000219 -0.018448 0.000187 4 H -0.000062 -0.000042 0.001084 -0.000016 0.000187 0.000000 5 H -0.000042 0.001850 -0.006375 0.000397 0.000460 -0.000011 6 C 0.387631 0.397063 -0.055774 0.000218 0.093317 -0.010548 7 H 0.471778 -0.024084 0.001084 -0.000016 -0.010548 -0.000291 8 H -0.024084 0.474369 -0.006377 0.000397 -0.020978 -0.000563 9 C 0.001084 -0.006377 5.303582 0.407693 0.438494 -0.044485 10 H -0.000016 0.000397 0.407693 0.468774 -0.042400 -0.002379 11 C -0.010548 -0.020978 0.438494 -0.042400 5.372943 0.387631 12 H -0.000291 -0.000563 -0.044485 -0.002379 0.387631 0.471777 13 H -0.000563 0.000957 -0.049699 0.002274 0.397063 -0.024084 14 C 0.000187 0.000460 0.438471 -0.042396 -0.112721 0.003382 15 H 0.000000 -0.000011 -0.044487 -0.002380 0.003382 -0.000062 16 H -0.000011 -0.000005 -0.049697 0.002274 0.000558 -0.000042 13 14 15 16 1 C -0.006377 -0.055772 0.001084 -0.006375 2 H 0.000397 0.000219 -0.000016 0.000397 3 C 0.000460 0.093360 -0.010549 -0.020979 4 H -0.000011 -0.010549 -0.000291 -0.000563 5 H -0.000005 -0.020979 -0.000563 0.000957 6 C -0.020978 -0.018448 0.000187 0.000460 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000957 0.000460 -0.000011 -0.000005 9 C -0.049699 0.438471 -0.044487 -0.049697 10 H 0.002274 -0.042396 -0.002380 0.002274 11 C 0.397063 -0.112721 0.003382 0.000558 12 H -0.024084 0.003382 -0.000062 -0.000042 13 H 0.474369 0.000558 -0.000042 0.001850 14 C 0.000558 5.372919 0.387630 0.397061 15 H -0.000042 0.387630 0.471788 -0.024086 16 H 0.001850 0.397061 -0.024086 0.474376 Mulliken charges: 1 1 C -0.225048 2 H 0.207327 3 C -0.433384 4 H 0.218415 5 H 0.223825 6 C -0.433385 7 H 0.218421 8 H 0.223828 9 C -0.225048 10 H 0.207327 11 C -0.433385 12 H 0.218421 13 H 0.223828 14 C -0.433384 15 H 0.218415 16 H 0.223825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017721 3 C 0.008857 6 C 0.008864 9 C -0.017721 11 C 0.008865 14 C 0.008856 APT charges: 1 1 C -0.373843 2 H 0.467420 3 C -0.980283 4 H 0.531840 5 H 0.401637 6 C -0.980228 7 H 0.531844 8 H 0.401612 9 C -0.373844 10 H 0.467420 11 C -0.980227 12 H 0.531844 13 H 0.401612 14 C -0.980284 15 H 0.531841 16 H 0.401638 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093577 3 C -0.046806 6 C -0.046771 9 C 0.093577 11 C -0.046771 14 C -0.046805 Electronic spatial extent (au): = 569.9657 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3774 YY= -35.6387 ZZ= -36.8761 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4133 YY= 3.3254 ZZ= 2.0879 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0011 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6970 YYYY= -308.3057 ZZZZ= -86.4889 XXXY= -0.0001 XXXZ= -13.2318 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6496 ZZZY= 0.0000 XXYY= -111.5106 XXZZ= -73.4666 YYZZ= -68.8257 XXYZ= 0.0000 YYXZ= -4.0258 ZZXY= 0.0000 N-N= 2.317451901611D+02 E-N=-1.001830377864D+03 KE= 2.312257324425D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.856 0.000 69.211 -7.389 0.000 45.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022892 -0.000004561 -0.000018169 2 1 -0.000004710 0.000002197 -0.000000424 3 6 -0.000039742 -0.000047234 -0.000008658 4 1 0.000018013 -0.000014599 0.000004465 5 1 -0.000006737 -0.000026115 -0.000007791 6 6 -0.000029482 0.000052443 -0.000011582 7 1 0.000020434 0.000014971 0.000005247 8 1 -0.000006489 0.000022898 -0.000003916 9 6 -0.000022952 -0.000004110 0.000018263 10 1 0.000004726 0.000002090 0.000000436 11 6 0.000029794 0.000052247 0.000011441 12 1 -0.000020546 0.000014995 -0.000005222 13 1 0.000006399 0.000022954 0.000004011 14 6 0.000039421 -0.000047277 0.000008708 15 1 -0.000017975 -0.000014775 -0.000004371 16 1 0.000006954 -0.000026123 0.000007560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052443 RMS 0.000021536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412414 -0.006962 -0.277575 2 1 0 1.804137 -0.002946 -1.279588 3 6 0 0.954442 1.209855 0.253433 4 1 0 1.300815 2.124686 -0.197008 5 1 0 0.833715 1.281198 1.320132 6 6 0 0.999990 -1.202866 0.259945 7 1 0 1.300587 -2.126938 -0.201193 8 1 0 0.812543 -1.276280 1.314590 9 6 0 -1.412414 -0.006965 0.277575 10 1 0 -1.804137 -0.002949 1.279588 11 6 0 -0.999988 -1.202868 -0.259945 12 1 0 -1.300582 -2.126941 0.201193 13 1 0 -0.812540 -1.276282 -1.314590 14 6 0 -0.954444 1.209853 -0.253433 15 1 0 -1.300819 2.124684 0.197007 16 1 0 -0.833719 1.281196 -1.320131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075869 0.000000 3 C 1.404404 2.131437 0.000000 4 H 2.136087 2.439698 1.076934 0.000000 5 H 2.132349 3.057660 1.075877 1.797601 0.000000 6 C 1.374485 2.111072 2.413160 3.372225 2.705959 7 H 2.124297 2.434716 3.385365 4.251626 3.761355 8 H 2.122735 3.055225 2.706854 3.753653 2.557572 9 C 2.878862 3.573650 2.661436 3.482926 2.791305 10 H 3.573650 4.423690 3.183339 4.043253 2.934100 11 C 2.692617 3.215992 3.147155 4.046019 3.468385 12 H 3.476188 4.042692 4.027664 5.000216 4.174046 13 H 2.763512 2.910260 3.429548 4.157144 4.024005 14 C 2.661435 3.183339 1.975033 2.434398 2.383004 15 H 3.482926 4.043253 2.434399 2.631302 2.555213 16 H 2.791306 2.934101 2.383005 2.555214 3.122711 6 7 8 9 10 6 C 0.000000 7 H 1.075601 0.000000 8 H 1.073686 1.805382 0.000000 9 C 2.692616 3.476188 2.763512 0.000000 10 H 3.215992 4.042692 2.910260 1.075869 0.000000 11 C 2.066446 2.479920 2.402045 1.374484 2.111072 12 H 2.479919 2.632109 2.535464 2.124298 2.434717 13 H 2.402045 2.535464 3.090871 2.122735 3.055226 14 C 3.147155 4.027664 3.429548 1.404405 2.131437 15 H 4.046019 5.000217 4.157144 2.136087 2.439699 16 H 3.468385 4.174047 4.024006 2.132349 3.057660 11 12 13 14 15 11 C 0.000000 12 H 1.075601 0.000000 13 H 1.073686 1.805382 0.000000 14 C 2.413160 3.385365 2.706855 0.000000 15 H 3.372225 4.251627 3.753653 1.076934 0.000000 16 H 2.705959 3.761354 2.557572 1.075876 1.797600 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): 4.5894914 4.0326478 2.4708372 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7439938719 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 -0.000012 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.620548782 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-02 1.22D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-03 2.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-07 1.17D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 7.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-12 4.29D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-14 2.52D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082692 -0.003561278 -0.000369908 2 1 0.000045192 -0.000131277 0.000014441 3 6 -0.012720312 0.002292288 -0.001552452 4 1 0.000013619 -0.000207828 0.000170141 5 1 0.000392783 0.000041165 -0.000260606 6 6 0.012519055 0.001278652 0.002181750 7 1 0.000079542 0.000105088 -0.000005097 8 1 -0.000498713 0.000183186 -0.000500968 9 6 -0.000082741 -0.003560826 0.000370007 10 1 -0.000045177 -0.000131384 -0.000014429 11 6 -0.012518745 0.001278429 -0.002181892 12 1 -0.000079653 0.000105113 0.000005122 13 1 0.000498621 0.000183244 0.000501064 14 6 0.012719983 0.002292276 0.001552496 15 1 -0.000013579 -0.000208004 -0.000170047 16 1 -0.000392566 0.000041157 0.000260378 ------------------------------------------------------------------- Cartesian Forces: Max 0.012720312 RMS 0.003798442 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 = 0.000006109 at pt 1 Maximum DWI gradient std dev = 0.024377248 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 0.31436 # 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 1.412423 -0.013477 -0.278080 2 1 0 1.805788 -0.005591 -1.279384 3 6 0 0.931449 1.213630 0.250066 4 1 0 1.301415 2.123251 -0.194207 5 1 0 0.841557 1.282815 1.321114 6 6 0 1.022717 -1.200103 0.263302 7 1 0 1.303216 -2.127751 -0.202070 8 1 0 0.801113 -1.273267 1.310439 9 6 0 -1.412423 -0.013480 0.278080 10 1 0 -1.805788 -0.005594 1.279384 11 6 0 -1.022715 -1.200105 -0.263302 12 1 0 -1.303212 -2.127754 0.202070 13 1 0 -0.801111 -1.273269 -1.310439 14 6 0 -0.931451 1.213628 -0.250066 15 1 0 -1.301419 2.123248 0.194206 16 1 0 -0.841559 1.282813 -1.321114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075829 0.000000 3 C 1.419882 2.142471 0.000000 4 H 2.141252 2.442124 1.077805 0.000000 5 H 2.136278 3.058156 1.077038 1.792762 0.000000 6 C 1.361267 2.102365 2.415494 3.366254 2.704934 7 H 2.118457 2.432437 3.392265 4.251010 3.763666 8 H 2.117585 3.053450 2.706665 3.748412 2.556425 9 C 2.879075 3.575282 2.645811 3.486200 2.801557 10 H 3.575282 4.426147 3.168355 4.044522 2.944516 11 C 2.708912 3.234149 3.147764 4.055989 3.485796 12 H 3.474966 4.045265 4.020057 5.001216 4.181420 13 H 2.748194 2.898947 3.409047 4.147642 4.019576 14 C 2.645811 3.168354 1.928867 2.411685 2.370010 15 H 3.486199 4.044522 2.411685 2.631655 2.562926 16 H 2.801557 2.944516 2.370010 2.562927 3.132770 6 7 8 9 10 6 C 0.000000 7 H 1.075073 0.000000 8 H 1.072827 1.808296 0.000000 9 C 2.708912 3.474965 2.748194 0.000000 10 H 3.234149 4.045264 2.898947 1.075829 0.000000 11 C 2.112133 2.504842 2.410055 1.361267 2.102365 12 H 2.504842 2.637574 2.527215 2.118457 2.432437 13 H 2.410055 2.527215 3.071828 2.117585 3.053450 14 C 3.147764 4.020057 3.409047 1.419882 2.142471 15 H 4.055989 5.001215 4.147642 2.141253 2.442124 16 H 3.485796 4.181420 4.019576 2.136278 3.058156 11 12 13 14 15 11 C 0.000000 12 H 1.075073 0.000000 13 H 1.072827 1.808296 0.000000 14 C 2.415494 3.392265 2.706665 0.000000 15 H 3.366254 4.251010 3.748412 1.077805 0.000000 16 H 2.704934 3.763666 2.556424 1.077038 1.792762 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): 4.5878020 4.0303837 2.4692455 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7360889005 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 -0.000011 0.000000 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623970605 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-02 1.16D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-03 2.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 1.10D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-12 3.64D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020978 -0.005624684 -0.000719697 2 1 0.000165763 -0.000213258 0.000033669 3 6 -0.022915487 0.003794893 -0.003344308 4 1 -0.000090093 -0.000254638 0.000254609 5 1 0.000528762 0.000127454 -0.000222463 6 6 0.022673652 0.001891995 0.003945516 7 1 0.000352190 0.000016595 0.000008115 8 1 -0.000830807 0.000261619 -0.000675543 9 6 -0.000020956 -0.005624678 0.000719681 10 1 -0.000165763 -0.000213256 -0.000033668 11 6 -0.022673636 0.001891985 -0.003945492 12 1 -0.000352197 0.000016587 -0.000008111 13 1 0.000830810 0.000261618 0.000675526 14 6 0.022915450 0.003794945 0.003344342 15 1 0.000090086 -0.000254636 -0.000254609 16 1 -0.000528754 0.000127459 0.000222433 ------------------------------------------------------------------- Cartesian Forces: Max 0.022915487 RMS 0.006825191 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 = 0.000017066 at pt 18 Maximum DWI gradient std dev = 0.017222023 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 0.62861 # 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 1.412367 -0.019053 -0.278787 2 1 0 1.808295 -0.007744 -1.278993 3 6 0 0.908348 1.217284 0.246416 4 1 0 1.300248 2.121715 -0.191830 5 1 0 0.846822 1.284416 1.320828 6 6 0 1.045647 -1.198158 0.266994 7 1 0 1.309063 -2.128591 -0.201919 8 1 0 0.790840 -1.270610 1.305856 9 6 0 -1.412367 -0.019056 0.278787 10 1 0 -1.808294 -0.007747 1.278993 11 6 0 -1.045645 -1.198160 -0.266993 12 1 0 -1.309059 -2.128593 0.201919 13 1 0 -0.790838 -1.270612 -1.305856 14 6 0 -0.908350 1.217282 -0.246416 15 1 0 -1.300252 2.121712 0.191829 16 1 0 -0.846824 1.284414 -1.320828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075779 0.000000 3 C 1.434714 2.153479 0.000000 4 H 2.145465 2.444305 1.078721 0.000000 5 H 2.139542 3.058296 1.078264 1.787399 0.000000 6 C 1.350055 2.094945 2.419429 3.361086 2.704306 7 H 2.113464 2.430497 3.399479 4.250327 3.765772 8 H 2.112766 3.051473 2.706629 3.743050 2.555683 9 C 2.879237 3.577634 2.629696 3.487500 2.808704 10 H 3.577634 4.429787 3.153896 4.044869 2.953147 11 C 2.726216 3.253645 3.148976 4.065764 3.502255 12 H 3.476693 4.050802 4.014196 5.002863 4.189082 13 H 2.734114 2.889818 3.389160 4.137822 4.013671 14 C 2.629696 3.153896 1.882359 2.387233 2.354015 15 H 3.487500 4.044869 2.387233 2.628649 2.566248 16 H 2.808704 2.953147 2.354015 2.566248 3.137958 6 7 8 9 10 6 C 0.000000 7 H 1.074696 0.000000 8 H 1.072106 1.810544 0.000000 9 C 2.726216 3.476693 2.734114 0.000000 10 H 3.253645 4.050802 2.889817 1.075779 0.000000 11 C 2.158390 2.532703 2.419045 1.350055 2.094945 12 H 2.532703 2.649084 2.522774 2.113464 2.430497 13 H 2.419045 2.522774 3.053316 2.112766 3.051473 14 C 3.148976 4.014196 3.389160 1.434714 2.153479 15 H 4.065763 5.002863 4.137822 2.145465 2.444305 16 H 3.502255 4.189082 4.013671 2.139542 3.058296 11 12 13 14 15 11 C 0.000000 12 H 1.074696 0.000000 13 H 1.072106 1.810544 0.000000 14 C 2.419429 3.399479 2.706628 0.000000 15 H 3.361086 4.250327 3.743050 1.078721 0.000000 16 H 2.704306 3.765772 2.555683 1.078264 1.787399 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): 4.5845407 4.0263529 2.4664021 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7146304215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 -0.000011 0.000000 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628963566 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-02 1.06D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-05 1.39D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-07 1.02D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-09 6.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-12 3.87D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088098 -0.006007018 -0.001190155 2 1 0.000316853 -0.000202267 0.000058083 3 6 -0.029385788 0.004474301 -0.004757191 4 1 -0.000289693 -0.000271872 0.000265713 5 1 0.000354143 0.000144735 -0.000300353 6 6 0.029228218 0.001598171 0.005333713 7 1 0.000880150 -0.000032772 0.000128371 8 1 -0.000920938 0.000296702 -0.000776835 9 6 0.000088116 -0.006007008 0.001190149 10 1 -0.000316854 -0.000202267 -0.000058084 11 6 -0.029228205 0.001598125 -0.005333708 12 1 -0.000880152 -0.000032773 -0.000128370 13 1 0.000920938 0.000296704 0.000776835 14 6 0.029385759 0.004474374 0.004757192 15 1 0.000289690 -0.000271872 -0.000265713 16 1 -0.000354141 0.000144736 0.000300353 ------------------------------------------------------------------- Cartesian Forces: Max 0.029385788 RMS 0.008736693 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 = 0.000017505 at pt 28 Maximum DWI gradient std dev = 0.010880595 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.94285 # 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 1.412221 -0.023525 -0.279743 2 1 0 1.811770 -0.009128 -1.278416 3 6 0 0.885266 1.220595 0.242447 4 1 0 1.296972 2.120165 -0.189903 5 1 0 0.848844 1.285692 1.319292 6 6 0 1.068766 -1.196987 0.271040 7 1 0 1.319453 -2.129405 -0.200287 8 1 0 0.782371 -1.268270 1.301127 9 6 0 -1.412221 -0.023528 0.279743 10 1 0 -1.811770 -0.009132 1.278416 11 6 0 -1.068764 -1.196989 -0.271040 12 1 0 -1.319449 -2.129408 0.200288 13 1 0 -0.782368 -1.268272 -1.301127 14 6 0 -0.885268 1.220593 -0.242447 15 1 0 -1.296977 2.120162 0.189903 16 1 0 -0.848847 1.285690 -1.319292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075730 0.000000 3 C 1.448516 2.164175 0.000000 4 H 2.148665 2.446174 1.079654 0.000000 5 H 2.142044 3.058083 1.079425 1.781805 0.000000 6 C 1.341020 2.088989 2.424704 3.356790 2.703866 7 H 2.109420 2.429056 3.406910 4.249642 3.767424 8 H 2.108377 3.049450 2.706629 3.737576 2.554892 9 C 2.879322 3.580808 2.612983 3.486504 2.811963 10 H 3.580808 4.434798 3.139978 4.044026 2.959241 11 C 2.744518 3.274645 3.150653 4.075144 3.517112 12 H 3.482412 4.060380 4.010619 5.005675 4.197210 13 H 2.721919 2.883663 3.370176 4.127951 4.006268 14 C 2.612982 3.139978 1.835732 2.360967 2.334612 15 H 3.486504 4.044026 2.360967 2.621607 2.564451 16 H 2.811962 2.959241 2.334612 2.564451 3.137559 6 7 8 9 10 6 C 0.000000 7 H 1.074429 0.000000 8 H 1.071533 1.812252 0.000000 9 C 2.744518 3.482412 2.721918 0.000000 10 H 3.274644 4.060380 2.883663 1.075730 0.000000 11 C 2.205195 2.564759 2.429710 1.341020 2.088989 12 H 2.564759 2.669132 2.524094 2.109420 2.429056 13 H 2.429710 2.524094 3.036467 2.108377 3.049450 14 C 3.150653 4.010619 3.370176 1.448516 2.164175 15 H 4.075144 5.005674 4.127951 2.148665 2.446174 16 H 3.517112 4.197210 4.006267 2.142044 3.058083 11 12 13 14 15 11 C 0.000000 12 H 1.074429 0.000000 13 H 1.071533 1.812252 0.000000 14 C 2.424704 3.406910 2.706629 0.000000 15 H 3.356790 4.249642 3.737576 1.079654 0.000000 16 H 2.703866 3.767424 2.554892 1.079425 1.781805 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5803924 4.0201805 2.4624169 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6823106940 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 -0.000005 0.000000 Rot= 1.000000 0.000000 0.000098 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.634829724 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-02 9.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-03 1.91D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-07 9.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-12 3.90D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000266875 -0.005136273 -0.001612606 2 1 0.000464274 -0.000111634 0.000086632 3 6 -0.032040687 0.004328638 -0.005675622 4 1 -0.000573704 -0.000261510 0.000222699 5 1 0.000001381 0.000120895 -0.000399567 6 6 0.032422578 0.000865456 0.006267590 7 1 0.001562248 -0.000067737 0.000312434 8 1 -0.000772787 0.000262150 -0.000795683 9 6 0.000266890 -0.005136265 0.001612601 10 1 -0.000464274 -0.000111635 -0.000086632 11 6 -0.032422567 0.000865401 -0.006267585 12 1 -0.001562249 -0.000067739 -0.000312434 13 1 0.000772788 0.000262151 0.000795683 14 6 0.032040663 0.004328715 0.005675623 15 1 0.000573702 -0.000261509 -0.000222699 16 1 -0.000001381 0.000120896 0.000399567 ------------------------------------------------------------------- Cartesian Forces: Max 0.032422578 RMS 0.009579843 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 = 0.000014764 at pt 33 Maximum DWI gradient std dev = 0.007881076 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.25707 # 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 1.411948 -0.026871 -0.280918 2 1 0 1.816221 -0.009494 -1.277604 3 6 0 0.862534 1.223422 0.238223 4 1 0 1.291350 2.118727 -0.188507 5 1 0 0.847561 1.286570 1.316728 6 6 0 1.092133 -1.196474 0.275422 7 1 0 1.335322 -2.130148 -0.196979 8 1 0 0.776291 -1.266518 1.296496 9 6 0 -1.411948 -0.026874 0.280918 10 1 0 -1.816221 -0.009498 1.277604 11 6 0 -1.092131 -1.196476 -0.275422 12 1 0 -1.335318 -2.130151 0.196979 13 1 0 -0.776288 -1.266520 -1.296496 14 6 0 -0.862537 1.223420 -0.238223 15 1 0 -1.291354 2.118725 0.188507 16 1 0 -0.847564 1.286568 -1.316728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075696 0.000000 3 C 1.461025 2.174243 0.000000 4 H 2.150971 2.447642 1.080534 0.000000 5 H 2.143859 3.057555 1.080455 1.776278 0.000000 6 C 1.334079 2.084494 2.431048 3.353427 2.703634 7 H 2.106346 2.428207 3.414581 4.249111 3.768711 8 H 2.104524 3.047550 2.706876 3.732346 2.554163 9 C 2.879244 3.584742 2.595830 3.483071 2.811302 10 H 3.584741 4.441141 3.126681 4.041760 2.962610 11 C 2.763768 3.297243 3.152848 4.084006 3.530278 12 H 3.492798 4.074774 4.009826 5.010085 4.206278 13 H 2.712288 2.881246 3.352747 4.118575 3.998011 14 C 2.595830 3.126681 1.789657 2.333083 2.312206 15 H 3.483071 4.041760 2.333083 2.610076 2.557405 16 H 2.811302 2.962610 2.312206 2.557405 3.131858 6 7 8 9 10 6 C 0.000000 7 H 1.074268 0.000000 8 H 1.071100 1.813516 0.000000 9 C 2.763768 3.492798 2.712288 0.000000 10 H 3.297242 4.074773 2.881245 1.075696 0.000000 11 C 2.252651 2.602003 2.442710 1.334079 2.084494 12 H 2.602004 2.699540 2.532526 2.106346 2.428207 13 H 2.442710 2.532526 3.022269 2.104524 3.047550 14 C 3.152848 4.009826 3.352747 1.461025 2.174243 15 H 4.084006 5.010084 4.118575 2.150971 2.447642 16 H 3.530278 4.206278 3.998011 2.143859 3.057555 11 12 13 14 15 11 C 0.000000 12 H 1.074268 0.000000 13 H 1.071100 1.813516 0.000000 14 C 2.431048 3.414581 2.706876 0.000000 15 H 3.353427 4.249111 3.732346 1.080534 0.000000 16 H 2.703634 3.768711 2.554162 1.080455 1.776278 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): 4.5758507 4.0111423 2.4572214 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6371264459 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640981335 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-02 8.66D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-03 1.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-05 9.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 8.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-12 3.43D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000472883 -0.003718613 -0.001870316 2 1 0.000582051 0.000025857 0.000119173 3 6 -0.031439979 0.003580339 -0.006001978 4 1 -0.000843396 -0.000223610 0.000153936 5 1 -0.000372336 0.000072452 -0.000465973 6 6 0.033094436 0.000165970 0.006697653 7 1 0.002272528 -0.000072140 0.000512153 8 1 -0.000470201 0.000169731 -0.000741105 9 6 0.000472894 -0.003718606 0.001870312 10 1 -0.000582051 0.000025856 -0.000119174 11 6 -0.033094427 0.000165913 -0.006697649 12 1 -0.002272529 -0.000072143 -0.000512153 13 1 0.000470201 0.000169732 0.000741105 14 6 0.031439960 0.003580413 0.006001978 15 1 0.000843395 -0.000223608 -0.000153936 16 1 0.000372336 0.000072455 0.000465973 ------------------------------------------------------------------- Cartesian Forces: Max 0.033094436 RMS 0.009580193 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= -0.0033181084 Current lowest Hessian eigenvalue = 0.0004375054 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011628 at pt 45 Maximum DWI gradient std dev = 0.006452924 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.57128 # 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 1.411542 -0.029177 -0.282253 2 1 0 1.821632 -0.008645 -1.276487 3 6 0 0.840635 1.225644 0.233894 4 1 0 1.283569 2.117487 -0.187611 5 1 0 0.843338 1.286971 1.313468 6 6 0 1.115897 -1.196425 0.280091 7 1 0 1.357425 -2.130653 -0.191902 8 1 0 0.773058 -1.265622 1.292157 9 6 0 -1.411542 -0.029180 0.282253 10 1 0 -1.821632 -0.008648 1.276487 11 6 0 -1.115895 -1.196427 -0.280091 12 1 0 -1.357421 -2.130656 0.191903 13 1 0 -0.773055 -1.265623 -1.292157 14 6 0 -0.840638 1.225643 -0.233894 15 1 0 -1.283573 2.117485 0.187611 16 1 0 -0.843341 1.286969 -1.313468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075685 0.000000 3 C 1.472045 2.183363 0.000000 4 H 2.152557 2.448592 1.081314 0.000000 5 H 2.145093 3.056721 1.081318 1.771101 0.000000 6 C 1.328949 2.081302 2.438098 3.350951 2.703592 7 H 2.104114 2.427907 3.422442 4.248785 3.769692 8 H 2.101244 3.045888 2.707562 3.727702 2.553648 9 C 2.878971 3.589360 2.578609 3.477438 2.807159 10 H 3.589360 4.448713 3.114185 4.038107 2.963454 11 C 2.783957 3.321550 3.155728 4.092433 3.541933 12 H 3.508304 4.094567 4.012227 5.016531 4.216802 13 H 2.705767 2.883165 3.337550 4.110372 3.989705 14 C 2.578609 3.114185 1.745138 2.304296 2.287764 15 H 3.477438 4.038107 2.304296 2.594418 2.545792 16 H 2.807159 2.963454 2.287764 2.545792 3.121807 6 7 8 9 10 6 C 0.000000 7 H 1.074196 0.000000 8 H 1.070796 1.814442 0.000000 9 C 2.783957 3.508304 2.705766 0.000000 10 H 3.321550 4.094567 2.883165 1.075685 0.000000 11 C 2.301021 2.645348 2.458637 1.328949 2.081302 12 H 2.645348 2.741842 2.549075 2.104114 2.427907 13 H 2.458637 2.549075 3.011502 2.101244 3.045888 14 C 3.155728 4.012227 3.337550 1.472045 2.183363 15 H 4.092432 5.016530 4.110372 2.152557 2.448592 16 H 3.541933 4.216802 3.989705 2.145093 3.056721 11 12 13 14 15 11 C 0.000000 12 H 1.074196 0.000000 13 H 1.070796 1.814442 0.000000 14 C 2.438098 3.422442 2.707562 0.000000 15 H 3.350951 4.248785 3.727702 1.081314 0.000000 16 H 2.703591 3.769692 2.553648 1.081318 1.771101 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): 4.5715775 3.9980573 2.4506273 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5744167485 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 0.000016 0.000000 Rot= 1.000000 0.000000 0.000152 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646988573 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-02 7.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-03 1.75D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 7.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-10 6.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-12 3.01D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000611995 -0.002293399 -0.001924279 2 1 0.000658015 0.000173957 0.000153602 3 6 -0.028308107 0.002513992 -0.005704629 4 1 -0.001008126 -0.000173778 0.000091631 5 1 -0.000644184 0.000011209 -0.000471992 6 6 0.032114665 -0.000242461 0.006661932 7 1 0.002896167 -0.000033139 0.000685114 8 1 -0.000105997 0.000043612 -0.000639864 9 6 0.000612002 -0.002293393 0.001924276 10 1 -0.000658015 0.000173956 -0.000153603 11 6 -0.032114655 -0.000242517 -0.006661929 12 1 -0.002896167 -0.000033144 -0.000685114 13 1 0.000105997 0.000043612 0.000639864 14 6 0.028308092 0.002514058 0.005704629 15 1 0.001008125 -0.000173776 -0.000091631 16 1 0.000644184 0.000011211 0.000471992 ------------------------------------------------------------------- Cartesian Forces: Max 0.032114665 RMS 0.008983319 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008714 at pt 33 Maximum DWI gradient std dev = 0.005514568 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.88545 # 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 1.411064 -0.030582 -0.283676 2 1 0 1.827984 -0.006453 -1.274994 3 6 0 0.820218 1.227169 0.229696 4 1 0 1.274262 2.116454 -0.187052 5 1 0 0.836933 1.286787 1.309926 6 6 0 1.140317 -1.196611 0.284991 7 1 0 1.386356 -2.130633 -0.185071 8 1 0 0.773035 -1.265819 1.288244 9 6 0 -1.411064 -0.030585 0.283676 10 1 0 -1.827984 -0.006456 1.274994 11 6 0 -1.140314 -1.196613 -0.284991 12 1 0 -1.386352 -2.130636 0.185072 13 1 0 -0.773033 -1.265821 -1.288244 14 6 0 -0.820220 1.227167 -0.229696 15 1 0 -1.274266 2.116451 0.187052 16 1 0 -0.836936 1.286785 -1.309926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075694 0.000000 3 C 1.481413 2.191234 0.000000 4 H 2.153558 2.448869 1.081972 0.000000 5 H 2.145845 3.055562 1.082003 1.766507 0.000000 6 C 1.325258 2.079162 2.445451 3.349204 2.703664 7 H 2.102510 2.427985 3.430361 4.248567 3.770364 8 H 2.098529 3.044521 2.708826 3.723909 2.553497 9 C 2.878592 3.594644 2.561928 3.470207 2.800384 10 H 3.594644 4.457414 3.102814 4.033393 2.962344 11 C 2.805203 3.347743 3.159638 4.100754 3.552540 12 H 3.529233 4.120182 4.018183 5.025447 4.229311 13 H 2.702823 2.889891 3.325295 4.104122 3.982246 14 C 2.561928 3.102814 1.703549 2.275853 2.262774 15 H 3.470207 4.033393 2.275853 2.575840 2.531077 16 H 2.800383 2.962344 2.262774 2.531077 3.108932 6 7 8 9 10 6 C 0.000000 7 H 1.074193 0.000000 8 H 1.070608 1.815138 0.000000 9 C 2.805203 3.529233 2.702823 0.000000 10 H 3.347743 4.120182 2.889891 1.075694 0.000000 11 C 2.350778 2.695633 2.478056 1.325258 2.079162 12 H 2.695633 2.797305 2.574461 2.102510 2.427985 13 H 2.478056 2.574461 3.004766 2.098529 3.044521 14 C 3.159637 4.018183 3.325295 1.481413 2.191234 15 H 4.100754 5.025447 4.104122 2.153558 2.448869 16 H 3.552540 4.229311 3.982246 2.145845 3.055562 11 12 13 14 15 11 C 0.000000 12 H 1.074193 0.000000 13 H 1.070608 1.815138 0.000000 14 C 2.445451 3.430361 2.708826 0.000000 15 H 3.349204 4.248567 3.723909 1.081972 0.000000 16 H 2.703664 3.770363 2.553497 1.082003 1.766507 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): 4.5682916 3.9791787 2.4422531 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4827673633 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 0.000033 0.000000 Rot= 1.000000 0.000000 0.000176 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652562722 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-02 7.10D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-03 1.68D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 6.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 6.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-10 6.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-12 3.09D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.000568365 -0.001137138 -0.001793942 2 1 0.000690275 0.000302930 0.000184414 3 6 -0.023398585 0.001376663 -0.004842407 4 1 -0.001018015 -0.000128853 0.000058021 5 1 -0.000755284 -0.000055422 -0.000415910 6 6 0.030154902 -0.000322407 0.006253357 7 1 0.003348655 0.000053465 0.000804016 8 1 0.000250474 -0.000089238 -0.000518426 9 6 0.000568369 -0.001137132 0.001793940 10 1 -0.000690276 0.000302928 -0.000184414 11 6 -0.030154893 -0.000322461 -0.006253355 12 1 -0.003348655 0.000053459 -0.000804016 13 1 -0.000250473 -0.000089239 0.000518427 14 6 0.023398575 0.001376717 0.004842407 15 1 0.001018014 -0.000128851 -0.000058021 16 1 0.000755283 -0.000055420 0.000415910 ------------------------------------------------------------------- Cartesian Forces: Max 0.030154902 RMS 0.008012505 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006370 at pt 33 Maximum DWI gradient std dev = 0.005025481 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 2.19958 # 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 1.410686 -0.031240 -0.285109 2 1 0 1.835256 -0.002871 -1.273086 3 6 0 0.802116 1.227926 0.225945 4 1 0 1.264468 2.115558 -0.186537 5 1 0 0.829394 1.285866 1.306567 6 6 0 1.165699 -1.196813 0.290054 7 1 0 1.422454 -2.129698 -0.176622 8 1 0 0.776568 -1.267294 1.284852 9 6 0 -1.410686 -0.031243 0.285109 10 1 0 -1.835256 -0.002875 1.273086 11 6 0 -1.165697 -1.196815 -0.290054 12 1 0 -1.422450 -2.129701 0.176622 13 1 0 -0.776565 -1.267296 -1.284852 14 6 0 -0.802118 1.227924 -0.225945 15 1 0 -1.264473 2.115556 0.186537 16 1 0 -0.829397 1.285865 -1.306567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075716 0.000000 3 C 1.488970 2.197575 0.000000 4 H 2.154028 2.448291 1.082499 0.000000 5 H 2.146183 3.054049 1.082518 1.762679 0.000000 6 C 1.322646 2.077790 2.452684 3.347939 2.703719 7 H 2.101293 2.428174 3.438098 4.248206 3.770630 8 H 2.096357 3.043458 2.710730 3.721119 2.553799 9 C 2.878417 3.600682 2.546663 3.462319 2.792152 10 H 3.600682 4.467175 3.093073 4.028219 2.960124 11 C 2.827780 3.376029 3.165108 4.109530 3.562765 12 H 3.555755 4.151832 4.027999 5.037225 4.244252 13 H 2.703958 2.901813 3.316756 4.100709 3.976581 14 C 2.546663 3.093073 1.666664 2.249495 2.239148 15 H 3.462319 4.028219 2.249495 2.556311 2.515379 16 H 2.792152 2.960124 2.239148 2.515379 3.095167 6 7 8 9 10 6 C 0.000000 7 H 1.074236 0.000000 8 H 1.070520 1.815714 0.000000 9 C 2.827779 3.555755 2.703958 0.000000 10 H 3.376029 4.151832 2.901813 1.075716 0.000000 11 C 2.402484 2.753482 2.501538 1.322646 2.077790 12 H 2.753482 2.866751 2.609138 2.101293 2.428174 13 H 2.501538 2.609138 3.002600 2.096357 3.043458 14 C 3.165108 4.027999 3.316756 1.488970 2.197575 15 H 4.109530 5.037225 4.100709 2.154028 2.448291 16 H 3.562765 4.244252 3.976581 2.146183 3.054049 11 12 13 14 15 11 C 0.000000 12 H 1.074236 0.000000 13 H 1.070520 1.815714 0.000000 14 C 2.452684 3.438098 2.710730 0.000000 15 H 3.347939 4.248206 3.721119 1.082499 0.000000 16 H 2.703719 3.770630 2.553799 1.082518 1.762679 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): 4.5666812 3.9522684 2.4315120 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3413740923 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 0.000050 0.000000 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657538578 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-02 6.50D-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= 2.35D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 6.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 5.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 3.00D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000245813 -0.000336390 -0.001528481 2 1 0.000683575 0.000393192 0.000204225 3 6 -0.017570790 0.000356454 -0.003588777 4 1 -0.000877153 -0.000098364 0.000060911 5 1 -0.000710809 -0.000121782 -0.000314068 6 6 0.027671015 -0.000167400 0.005582176 7 1 0.003577536 0.000179156 0.000856642 8 1 0.000557456 -0.000204862 -0.000395330 9 6 0.000245814 -0.000336385 0.001528479 10 1 -0.000683576 0.000393191 -0.000204225 11 6 -0.027671008 -0.000167450 -0.005582174 12 1 -0.003577536 0.000179149 -0.000856642 13 1 -0.000557455 -0.000204862 0.000395331 14 6 0.017570782 0.000356494 0.003588777 15 1 0.000877153 -0.000098362 -0.000060910 16 1 0.000710809 -0.000121780 0.000314068 ------------------------------------------------------------------- Cartesian Forces: Max 0.027671015 RMS 0.006883740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004339 at pt 33 Maximum DWI gradient std dev = 0.004926836 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 2.51361 # 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 1.410730 -0.031304 -0.286462 2 1 0 1.843381 0.002021 -1.270801 3 6 0 0.787234 1.227886 0.222992 4 1 0 1.255474 2.114687 -0.185672 5 1 0 0.821894 1.284032 1.303860 6 6 0 1.192228 -1.196845 0.295178 7 1 0 1.465406 -2.127430 -0.166891 8 1 0 0.783971 -1.270119 1.282073 9 6 0 -1.410730 -0.031307 0.286462 10 1 0 -1.843381 0.002017 1.270801 11 6 0 -1.192225 -1.196848 -0.295178 12 1 0 -1.465402 -2.127433 0.166891 13 1 0 -0.783969 -1.270121 -1.282073 14 6 0 -0.787236 1.227884 -0.222992 15 1 0 -1.255478 2.114684 0.185672 16 1 0 -0.821896 1.284030 -1.303860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075742 0.000000 3 C 1.494607 2.202183 0.000000 4 H 2.153959 2.446732 1.082899 0.000000 5 H 2.146150 3.052191 1.082880 1.759740 0.000000 6 C 1.320808 2.076914 2.459380 3.346858 2.703579 7 H 2.100245 2.428177 3.445297 4.247350 3.770317 8 H 2.094705 3.042672 2.713244 3.719342 2.554526 9 C 2.879041 3.607688 2.533898 3.454974 2.783851 10 H 3.607688 4.477941 3.085578 4.023380 2.957760 11 C 2.852007 3.406469 3.172711 4.119403 3.573285 12 H 3.587676 4.189222 4.041742 5.052034 4.261750 13 H 2.709725 2.919150 3.312693 4.101017 3.973606 14 C 2.533898 3.085578 1.636417 2.227213 2.218948 15 H 3.454974 4.023380 2.227213 2.538263 2.501160 16 H 2.783851 2.957760 2.218948 2.501160 3.082572 6 7 8 9 10 6 C 0.000000 7 H 1.074301 0.000000 8 H 1.070515 1.816268 0.000000 9 C 2.852007 3.587676 2.709725 0.000000 10 H 3.406469 4.189222 2.919150 1.075742 0.000000 11 C 2.456448 2.818767 2.529514 1.320808 2.076914 12 H 2.818767 2.949755 2.652979 2.100245 2.428177 13 H 2.529514 2.652979 3.005541 2.094705 3.042672 14 C 3.172710 4.041742 3.312693 1.494607 2.202183 15 H 4.119403 5.052034 4.101017 2.153959 2.446732 16 H 3.573285 4.261750 3.973605 2.146150 3.052191 11 12 13 14 15 11 C 0.000000 12 H 1.074301 0.000000 13 H 1.070515 1.816268 0.000000 14 C 2.459380 3.445297 2.713244 0.000000 15 H 3.346858 4.247350 3.719342 1.082899 0.000000 16 H 2.703579 3.770317 2.554526 1.082880 1.759740 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): 4.5673116 3.9152043 2.4177728 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1232916149 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 0.000066 0.000000 Rot= 1.000000 0.000000 0.000200 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.661870136 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-02 6.01D-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= 2.24D-03 1.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-10 5.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-12 2.85D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000377480 0.000130398 -0.001188694 2 1 0.000647569 0.000436438 0.000206875 3 6 -0.011867366 -0.000423359 -0.002229871 4 1 -0.000643593 -0.000082426 0.000093745 5 1 -0.000566643 -0.000181319 -0.000195260 6 6 0.024972064 0.000084876 0.004759874 7 1 0.003565622 0.000320565 0.000843290 8 1 0.000792982 -0.000285164 -0.000281554 9 6 -0.000377480 0.000130401 0.001188692 10 1 -0.000647570 0.000436437 -0.000206875 11 6 -0.024972059 0.000084832 -0.004759873 12 1 -0.003565622 0.000320559 -0.000843290 13 1 -0.000792981 -0.000285165 0.000281554 14 6 0.011867362 -0.000423331 0.002229871 15 1 0.000643593 -0.000082425 -0.000093744 16 1 0.000566643 -0.000181317 0.000195260 ------------------------------------------------------------------- Cartesian Forces: Max 0.024972064 RMS 0.005808102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002424 at pt 33 Maximum DWI gradient std dev = 0.005025380 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 = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 2.82752 # 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 1.411634 -0.030934 -0.287637 2 1 0 1.852190 0.007965 -1.268285 3 6 0 0.776125 1.227094 0.221082 4 1 0 1.248370 2.113743 -0.184068 5 1 0 0.815395 1.281161 1.302141 6 6 0 1.219763 -1.196588 0.300193 7 1 0 1.513707 -2.123562 -0.156489 8 1 0 0.795349 -1.274160 1.279985 9 6 0 -1.411634 -0.030937 0.287637 10 1 0 -1.852190 0.007962 1.268286 11 6 0 -1.219761 -1.196590 -0.300193 12 1 0 -1.513703 -2.123565 0.156490 13 1 0 -0.795346 -1.274162 -1.279985 14 6 0 -0.776127 1.227092 -0.221082 15 1 0 -1.248374 2.113740 0.184068 16 1 0 -0.815397 1.281159 -1.302141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075767 0.000000 3 C 1.498433 2.205087 0.000000 4 H 2.153374 2.444264 1.083194 0.000000 5 H 2.145807 3.050092 1.083122 1.757691 0.000000 6 C 1.319511 2.076304 2.465219 3.345686 2.703082 7 H 2.099217 2.427770 3.451591 4.245694 3.769268 8 H 2.093528 3.042112 2.716232 3.718409 2.555496 9 C 2.881282 3.615931 2.524551 3.449315 2.776774 10 H 3.615931 4.489613 3.080740 4.019592 2.956043 11 C 2.878047 3.438756 3.182693 4.130794 3.584492 12 H 3.624080 4.231152 4.058867 5.069497 4.281282 13 H 2.720502 2.941672 3.313458 4.105570 3.973856 14 C 2.524551 3.080740 1.614000 2.210454 2.203650 15 H 3.449315 4.019592 2.210454 2.523738 2.490465 16 H 2.776774 2.956043 2.203650 2.490465 3.072746 6 7 8 9 10 6 C 0.000000 7 H 1.074357 0.000000 8 H 1.070578 1.816861 0.000000 9 C 2.878046 3.624079 2.720502 0.000000 10 H 3.438755 4.231152 2.941672 1.075767 0.000000 11 C 2.512318 2.889944 2.561961 1.319511 2.076304 12 H 2.889944 3.043546 2.704709 2.099217 2.427770 13 H 2.561961 2.704709 3.013928 2.093528 3.042112 14 C 3.182693 4.058867 3.313458 1.498433 2.205087 15 H 4.130794 5.069497 4.105570 2.153374 2.444264 16 H 3.584492 4.281281 3.973856 2.145807 3.050092 11 12 13 14 15 11 C 0.000000 12 H 1.074357 0.000000 13 H 1.070578 1.816861 0.000000 14 C 2.465219 3.451591 2.716232 0.000000 15 H 3.345686 4.245694 3.718409 1.083194 0.000000 16 H 2.703082 3.769268 2.555496 1.083122 1.757691 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): 4.5704833 3.8672746 2.4007490 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8089653452 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 0.000080 0.000000 Rot= 1.000000 0.000000 0.000194 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665612271 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-02 5.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-05 7.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 4.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 2.69D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001197325 0.000350144 -0.000838409 2 1 0.000595451 0.000437489 0.000191344 3 6 -0.007281503 -0.000925175 -0.001071085 4 1 -0.000406542 -0.000074713 0.000139790 5 1 -0.000401908 -0.000226894 -0.000090974 6 6 0.022283166 0.000319304 0.003899157 7 1 0.003344536 0.000441606 0.000774469 8 1 0.000948206 -0.000321748 -0.000184362 9 6 -0.001197326 0.000350145 0.000838408 10 1 -0.000595452 0.000437488 -0.000191344 11 6 -0.022283162 0.000319264 -0.003899155 12 1 -0.003344537 0.000441599 -0.000774469 13 1 -0.000948205 -0.000321750 0.000184363 14 6 0.007281500 -0.000925157 0.001071084 15 1 0.000406542 -0.000074712 -0.000139789 16 1 0.000401908 -0.000226892 0.000090974 ------------------------------------------------------------------- Cartesian Forces: Max 0.022283166 RMS 0.004929245 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 = 0.000000847 at pt 33 Maximum DWI gradient std dev = 0.005249491 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 = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 3.14143 # 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 1.413784 -0.030272 -0.288561 2 1 0 1.861454 0.014594 -1.265751 3 6 0 0.768505 1.225665 0.220218 4 1 0 1.243459 2.112705 -0.181482 5 1 0 0.810226 1.277264 1.301467 6 6 0 1.247901 -1.196008 0.304908 7 1 0 1.564879 -2.118144 -0.146174 8 1 0 0.810406 -1.279055 1.278610 9 6 0 -1.413784 -0.030275 0.288561 10 1 0 -1.861454 0.014590 1.265751 11 6 0 -1.247899 -1.196010 -0.304908 12 1 0 -1.564875 -2.118147 0.146174 13 1 0 -0.810404 -1.279056 -1.278609 14 6 0 -0.768507 1.225664 -0.220218 15 1 0 -1.243463 2.112703 0.181482 16 1 0 -0.810229 1.277262 -1.301467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075790 0.000000 3 C 1.500873 2.206658 0.000000 4 H 2.152401 2.441235 1.083413 0.000000 5 H 2.145255 3.047954 1.083283 1.756357 0.000000 6 C 1.318583 2.075807 2.470120 3.344275 2.702177 7 H 2.098168 2.426928 3.456807 4.243188 3.767487 8 H 2.092736 3.041710 2.719480 3.717988 2.556421 9 C 2.885863 3.625615 2.518817 3.445902 2.771617 10 H 3.625615 4.502061 3.078397 4.017096 2.955249 11 C 2.905816 3.472299 3.194707 4.143633 3.596305 12 H 3.663417 4.275728 4.078139 5.088635 4.301700 13 H 2.736178 2.968589 3.318594 4.114133 3.977186 14 C 2.518817 3.078397 1.598871 2.199170 2.193305 15 H 3.445902 4.017096 2.199170 2.513270 2.483942 16 H 2.771616 2.955249 2.193305 2.483942 3.066128 6 7 8 9 10 6 C 0.000000 7 H 1.074377 0.000000 8 H 1.070697 1.817500 0.000000 9 C 2.905816 3.663416 2.736178 0.000000 10 H 3.472299 4.275728 2.968589 1.075790 0.000000 11 C 2.569221 2.964329 2.598278 1.318583 2.075807 12 H 2.964329 3.143378 2.761964 2.098168 2.426928 13 H 2.598278 2.761964 3.027606 2.092736 3.041710 14 C 3.194707 4.078139 3.318594 1.500873 2.206658 15 H 4.143633 5.088635 4.114133 2.152401 2.441235 16 H 3.596305 4.301700 3.977186 2.145255 3.047954 11 12 13 14 15 11 C 0.000000 12 H 1.074377 0.000000 13 H 1.070697 1.817500 0.000000 14 C 2.470120 3.456807 2.719480 0.000000 15 H 3.344275 4.243188 3.717988 1.083413 0.000000 16 H 2.702177 3.767487 2.556421 1.083283 1.756357 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): 4.5761560 3.8100127 2.3807895 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4010610468 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 0.000090 0.000000 Rot= 1.000000 0.000000 0.000176 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.668864838 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-02 5.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 7.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-10 4.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-12 2.54D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002011250 0.000436149 -0.000529899 2 1 0.000539080 0.000412580 0.000163779 3 6 -0.004244054 -0.001203702 -0.000268815 4 1 -0.000234411 -0.000068328 0.000182248 5 1 -0.000276185 -0.000255014 -0.000018769 6 6 0.019753011 0.000486571 0.003097704 7 1 0.002993517 0.000511451 0.000668851 8 1 0.001027101 -0.000319690 -0.000109198 9 6 -0.002011252 0.000436147 0.000529898 10 1 -0.000539081 0.000412579 -0.000163779 11 6 -0.019753007 0.000486535 -0.003097703 12 1 -0.002993517 0.000511446 -0.000668851 13 1 -0.001027101 -0.000319692 0.000109198 14 6 0.004244053 -0.001203691 0.000268815 15 1 0.000234411 -0.000068327 -0.000182247 16 1 0.000276186 -0.000255013 0.000018769 ------------------------------------------------------------------- Cartesian Forces: Max 0.019753011 RMS 0.004260401 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 = 0.000000102 at pt 79 Maximum DWI gradient std dev = 0.005696847 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 3.45546 # 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 1.417345 -0.029407 -0.289208 2 1 0 1.870982 0.021628 -1.263368 3 6 0 0.763424 1.223715 0.220208 4 1 0 1.240216 2.111625 -0.177855 5 1 0 0.806060 1.272448 1.301671 6 6 0 1.276275 -1.195131 0.309193 7 1 0 1.616604 -2.111489 -0.136564 8 1 0 0.828569 -1.284376 1.277872 9 6 0 -1.417345 -0.029410 0.289208 10 1 0 -1.870982 0.021624 1.263369 11 6 0 -1.276273 -1.195133 -0.309193 12 1 0 -1.616600 -2.111493 0.136564 13 1 0 -0.828567 -1.284378 -1.277872 14 6 0 -0.763426 1.223714 -0.220208 15 1 0 -1.240220 2.111622 0.177855 16 1 0 -0.806062 1.272447 -1.301671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.502475 2.207419 0.000000 4 H 2.151230 2.438092 1.083591 0.000000 5 H 2.144619 3.045987 1.083400 1.755479 0.000000 6 C 1.317914 2.075362 2.474217 3.342626 2.700937 7 H 2.097158 2.425817 3.461039 4.240055 3.765174 8 H 2.092210 3.041410 2.722760 3.717717 2.557034 9 C 2.893101 3.636784 2.516115 3.444533 2.768293 10 H 3.636784 4.515163 3.077873 4.015568 2.955095 11 C 2.935114 3.506590 3.208030 4.157477 3.608317 12 H 3.704212 4.321255 4.098185 5.108325 4.321784 13 H 2.756180 2.998904 3.327042 4.125862 3.982889 14 C 2.516115 3.077873 1.589099 2.191977 2.186728 15 H 3.444533 4.015568 2.191977 2.505812 2.480814 16 H 2.768293 2.955095 2.186727 2.480814 3.062079 6 7 8 9 10 6 C 0.000000 7 H 1.074354 0.000000 8 H 1.070861 1.818170 0.000000 9 C 2.935114 3.704212 2.756180 0.000000 10 H 3.506590 4.321255 2.998904 1.075816 0.000000 11 C 2.626386 3.039449 2.637631 1.317914 2.075362 12 H 3.039449 3.244721 2.822332 2.097158 2.425817 13 H 2.637631 2.822332 3.045969 2.092210 3.041410 14 C 3.208030 4.098185 3.327042 1.502475 2.207419 15 H 4.157477 5.108325 4.125861 2.151230 2.438092 16 H 3.608317 4.321783 3.982889 2.144619 3.045987 11 12 13 14 15 11 C 0.000000 12 H 1.074354 0.000000 13 H 1.070861 1.818170 0.000000 14 C 2.474217 3.461039 2.722760 0.000000 15 H 3.342626 4.240055 3.717717 1.083591 0.000000 16 H 2.700937 3.765174 2.557034 1.083400 1.755479 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): 4.5841119 3.7462770 2.3586707 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9218583291 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 0.000101 0.000000 Rot= 1.000000 0.000000 0.000153 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671715964 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-02 5.05D-02. 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 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 7.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 4.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-10 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-12 2.45D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.08D-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 0.002640383 0.000474044 -0.000287735 2 1 0.000483652 0.000379216 0.000133383 3 6 -0.002514223 -0.001351017 0.000216530 4 1 -0.000139919 -0.000060674 0.000213741 5 1 -0.000204516 -0.000268546 0.000023847 6 6 0.017445681 0.000593825 0.002408206 7 1 0.002600254 0.000526785 0.000548819 8 1 0.001044993 -0.000293616 -0.000057171 9 6 -0.002640385 0.000474040 0.000287734 10 1 -0.000483653 0.000379215 -0.000133383 11 6 -0.017445679 0.000593793 -0.002408205 12 1 -0.002600254 0.000526780 -0.000548819 13 1 -0.001044992 -0.000293618 0.000057171 14 6 0.002514223 -0.001351010 -0.000216530 15 1 0.000139919 -0.000060673 -0.000213741 16 1 0.000204517 -0.000268545 -0.000023847 ------------------------------------------------------------------- Cartesian Forces: Max 0.017445681 RMS 0.003736514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000456 at pt 70 Maximum DWI gradient std dev = 0.006133713 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 3.76962 # 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 1.422253 -0.028363 -0.289593 2 1 0 1.880632 0.028965 -1.261219 3 6 0 0.759888 1.221304 0.220853 4 1 0 1.237856 2.110561 -0.173197 5 1 0 0.802315 1.266800 1.302558 6 6 0 1.304683 -1.193992 0.312993 7 1 0 1.667452 -2.103959 -0.128015 8 1 0 0.849239 -1.289803 1.277647 9 6 0 -1.422253 -0.028366 0.289593 10 1 0 -1.880632 0.028962 1.261219 11 6 0 -1.304680 -1.193995 -0.312993 12 1 0 -1.667448 -2.103963 0.128015 13 1 0 -0.849237 -1.289804 -1.277646 14 6 0 -0.759890 1.221303 -0.220853 15 1 0 -1.237860 2.110558 0.173197 16 1 0 -0.802317 1.266798 -1.302558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.503646 2.207776 0.000000 4 H 2.150011 2.435158 1.083746 0.000000 5 H 2.143995 3.044331 1.083492 1.754845 0.000000 6 C 1.317431 2.074966 2.477690 3.340796 2.699465 7 H 2.096266 2.424657 3.464500 4.236600 3.762581 8 H 2.091845 3.041177 2.725886 3.717316 2.557154 9 C 2.902873 3.649295 2.515580 3.444613 2.766271 10 H 3.649295 4.528774 3.078374 4.014420 2.955022 11 C 2.965706 3.541324 3.221972 4.171825 3.620075 12 H 3.745500 4.366718 4.118007 5.127741 4.340659 13 H 2.779776 3.031766 3.337731 4.139837 3.990151 14 C 2.515580 3.078374 1.582665 2.187245 2.182507 15 H 3.444613 4.014420 2.187245 2.499831 2.479859 16 H 2.766271 2.955022 2.182507 2.479858 3.059652 6 7 8 9 10 6 C 0.000000 7 H 1.074304 0.000000 8 H 1.071058 1.818848 0.000000 9 C 2.965706 3.745499 2.779776 0.000000 10 H 3.541324 4.366718 3.031766 1.075851 0.000000 11 C 2.683400 3.113812 2.679306 1.317431 2.074966 12 H 3.113812 3.344714 2.884134 2.096266 2.424657 13 H 2.679306 2.884134 3.068280 2.091845 3.041177 14 C 3.221972 4.118007 3.337731 1.503646 2.207776 15 H 4.171825 5.127741 4.139837 2.150011 2.435158 16 H 3.620075 4.340659 3.990151 2.143995 3.044331 11 12 13 14 15 11 C 0.000000 12 H 1.074304 0.000000 13 H 1.071058 1.818848 0.000000 14 C 2.477690 3.464500 2.725886 0.000000 15 H 3.340796 4.236600 3.717316 1.083746 0.000000 16 H 2.699465 3.762581 2.557154 1.083492 1.754845 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): 4.5941810 3.6788095 2.3352037 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3986977327 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 0.000111 0.000000 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674226600 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-02 4.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-05 8.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.92D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-10 3.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 2.36D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.02D-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 0.003010768 0.000500530 -0.000111113 2 1 0.000428799 0.000347162 0.000106100 3 6 -0.001605048 -0.001431290 0.000504631 4 1 -0.000098732 -0.000052968 0.000235882 5 1 -0.000172807 -0.000273661 0.000047981 6 6 0.015369410 0.000662282 0.001839103 7 1 0.002223445 0.000505981 0.000432570 8 1 0.001021287 -0.000258020 -0.000024291 9 6 -0.003010770 0.000500526 0.000111112 10 1 -0.000428800 0.000347162 -0.000106100 11 6 -0.015369409 0.000662254 -0.001839102 12 1 -0.002223445 0.000505976 -0.000432570 13 1 -0.001021286 -0.000258022 0.000024291 14 6 0.001605049 -0.001431285 -0.000504632 15 1 0.000098732 -0.000052967 -0.000235881 16 1 0.000172807 -0.000273660 -0.000047981 ------------------------------------------------------------------- Cartesian Forces: Max 0.015369410 RMS 0.003299208 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 69 Maximum DWI gradient std dev = 0.006331718 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.08386 # 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 1.428299 -0.027134 -0.289746 2 1 0 1.890243 0.036615 -1.259327 3 6 0 0.757198 1.218451 0.222042 4 1 0 1.235795 2.109541 -0.167474 5 1 0 0.798490 1.260325 1.304017 6 6 0 1.333030 -1.192616 0.316298 7 1 0 1.716784 -2.095818 -0.120687 8 1 0 0.871938 -1.295158 1.277813 9 6 0 -1.428299 -0.027136 0.289746 10 1 0 -1.890243 0.036612 1.259327 11 6 0 -1.333028 -1.192618 -0.316298 12 1 0 -1.716780 -2.095821 0.120687 13 1 0 -0.871935 -1.295160 -1.277813 14 6 0 -0.757201 1.218450 -0.222042 15 1 0 -1.235799 2.109539 0.167474 16 1 0 -0.798493 1.260323 -1.304017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.504588 2.207936 0.000000 4 H 2.148811 2.432584 1.083891 0.000000 5 H 2.143430 3.043045 1.083572 1.754335 0.000000 6 C 1.317086 2.074630 2.480667 3.338822 2.697822 7 H 2.095533 2.423605 3.467368 4.233034 3.759885 8 H 2.091571 3.040994 2.728745 3.716615 2.556673 9 C 2.914783 3.662842 2.516440 3.445553 2.764940 10 H 3.662842 4.542653 3.079229 4.013093 2.954447 11 C 2.997330 3.576283 3.236064 4.186318 3.631215 12 H 3.786745 4.411614 4.137057 5.146436 4.357817 13 H 2.806287 3.066529 3.349908 4.155403 3.998334 14 C 2.516440 3.079229 1.578168 2.183816 2.179630 15 H 3.445553 4.013093 2.183816 2.494187 2.480167 16 H 2.764939 2.954447 2.179630 2.480167 3.058137 6 7 8 9 10 6 C 0.000000 7 H 1.074242 0.000000 8 H 1.071276 1.819511 0.000000 9 C 2.997330 3.786745 2.806286 0.000000 10 H 3.576283 4.411614 3.066529 1.075892 0.000000 11 C 2.740082 3.186752 2.722789 1.317086 2.074630 12 H 3.186752 3.442037 2.946432 2.095533 2.423605 13 H 2.722789 2.946432 3.093916 2.091571 3.040994 14 C 3.236064 4.137057 3.349908 1.504588 2.207936 15 H 4.186318 5.146436 4.155403 2.148811 2.432584 16 H 3.631215 4.357817 3.998334 2.143430 3.043045 11 12 13 14 15 11 C 0.000000 12 H 1.074242 0.000000 13 H 1.071276 1.819511 0.000000 14 C 2.480667 3.467368 2.728745 0.000000 15 H 3.338822 4.233034 3.716615 1.083891 0.000000 16 H 2.697822 3.759885 2.556673 1.083572 1.754335 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): 4.6062822 3.6096540 2.3110436 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8543975933 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 0.000120 0.000000 Rot= 1.000000 0.000000 0.000108 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676440179 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-02 4.64D-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= 1.94D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-08 3.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-10 3.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-12 2.29D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-14 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003137381 0.000521255 0.000012513 2 1 0.000372816 0.000318644 0.000083348 3 6 -0.001129385 -0.001469159 0.000692913 4 1 -0.000083147 -0.000046859 0.000253015 5 1 -0.000162897 -0.000275333 0.000062577 6 6 0.013512432 0.000704820 0.001378180 7 1 0.001888551 0.000468589 0.000329608 8 1 0.000973120 -0.000221943 -0.000004649 9 6 -0.003137383 0.000521251 -0.000012514 10 1 -0.000372816 0.000318644 -0.000083348 11 6 -0.013512431 0.000704796 -0.001378179 12 1 -0.001888551 0.000468585 -0.000329608 13 1 -0.000973120 -0.000221945 0.000004649 14 6 0.001129386 -0.001469155 -0.000692913 15 1 0.000083147 -0.000046859 -0.000253015 16 1 0.000162897 -0.000275332 -0.000062577 ------------------------------------------------------------------- Cartesian Forces: Max 0.013512432 RMS 0.002917826 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000571 at pt 69 Maximum DWI gradient std dev = 0.006340648 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.39814 # 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 1.435214 -0.025707 -0.289700 2 1 0 1.899603 0.044612 -1.257709 3 6 0 0.754947 1.215168 0.223753 4 1 0 1.233747 2.108565 -0.160579 5 1 0 0.794238 1.252963 1.306025 6 6 0 1.361272 -1.191014 0.319121 7 1 0 1.764412 -2.087220 -0.114642 8 1 0 0.896335 -1.300377 1.278286 9 6 0 -1.435214 -0.025710 0.289700 10 1 0 -1.899603 0.044608 1.257709 11 6 0 -1.361270 -1.191016 -0.319121 12 1 0 -1.764408 -2.087223 0.114642 13 1 0 -0.896333 -1.300378 -1.278286 14 6 0 -0.754949 1.215166 -0.223753 15 1 0 -1.233751 2.108562 0.160579 16 1 0 -0.794241 1.252962 -1.306025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075938 0.000000 3 C 1.505380 2.207978 0.000000 4 H 2.147645 2.430424 1.084029 0.000000 5 H 2.142939 3.042150 1.083645 1.753896 0.000000 6 C 1.316841 2.074359 2.483231 3.336704 2.696022 7 H 2.094958 2.422723 3.469769 4.229459 3.757174 8 H 2.091351 3.040856 2.731299 3.715516 2.555531 9 C 2.928321 3.677013 2.518121 3.446917 2.763762 10 H 3.677013 4.556456 3.079920 4.011152 2.952835 11 C 3.029709 3.611235 3.250047 4.200772 3.641477 12 H 3.827652 4.455675 4.155098 5.164234 4.372975 13 H 2.835172 3.102689 3.363156 4.172218 4.007025 14 C 2.518121 3.079920 1.574816 2.181069 2.177529 15 H 3.446917 4.011152 2.181069 2.488311 2.481298 16 H 2.763762 2.952835 2.177529 2.481298 3.057135 6 7 8 9 10 6 C 0.000000 7 H 1.074177 0.000000 8 H 1.071505 1.820144 0.000000 9 C 3.029709 3.827652 2.835172 0.000000 10 H 3.611235 4.455675 3.102689 1.075938 0.000000 11 C 2.796353 3.258049 2.767752 1.316841 2.074359 12 H 3.258049 3.536261 3.008779 2.094958 2.422723 13 H 2.767752 3.008779 3.122454 2.091351 3.040856 14 C 3.250047 4.155098 3.363155 1.505380 2.207978 15 H 4.200772 5.164234 4.172218 2.147645 2.430424 16 H 3.641477 4.372975 4.007025 2.142939 3.042150 11 12 13 14 15 11 C 0.000000 12 H 1.074177 0.000000 13 H 1.071505 1.820144 0.000000 14 C 2.483231 3.469769 2.731299 0.000000 15 H 3.336704 4.229459 3.715516 1.084029 0.000000 16 H 2.696022 3.757174 2.555531 1.083645 1.753896 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): 4.6203472 3.5402023 2.2866666 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3049915521 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 0.000124 0.000000 Rot= 1.000000 0.000000 0.000091 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678391525 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-08 3.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-10 3.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-12 2.22D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-15 1.04D-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 0.003075148 0.000532276 0.000097791 2 1 0.000315095 0.000292678 0.000064387 3 6 -0.000867491 -0.001470391 0.000833102 4 1 -0.000076426 -0.000042879 0.000267941 5 1 -0.000162846 -0.000275724 0.000072080 6 6 0.011858936 0.000726937 0.001008687 7 1 0.001600467 0.000426394 0.000242442 8 1 0.000913028 -0.000189276 0.000006808 9 6 -0.003075149 0.000532271 -0.000097792 10 1 -0.000315096 0.000292677 -0.000064387 11 6 -0.011858935 0.000726915 -0.001008687 12 1 -0.001600468 0.000426391 -0.000242442 13 1 -0.000913028 -0.000189278 -0.000006808 14 6 0.000867492 -0.001470388 -0.000833102 15 1 0.000076426 -0.000042878 -0.000267941 16 1 0.000162846 -0.000275723 -0.000072080 ------------------------------------------------------------------- Cartesian Forces: Max 0.011858936 RMS 0.002578648 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000547 at pt 68 Maximum DWI gradient std dev = 0.006285409 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.71244 # 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 1.442731 -0.024080 -0.289475 2 1 0 1.908445 0.052970 -1.256390 3 6 0 0.752905 1.211475 0.226012 4 1 0 1.231623 2.107620 -0.152357 5 1 0 0.789324 1.244624 1.308605 6 6 0 1.389384 -1.189198 0.321481 7 1 0 1.810341 -2.078253 -0.109907 8 1 0 0.922235 -1.305447 1.279020 9 6 0 -1.442731 -0.024083 0.289475 10 1 0 -1.908445 0.052966 1.256390 11 6 0 -1.389382 -1.189201 -0.321481 12 1 0 -1.810337 -2.078256 0.109907 13 1 0 -0.922233 -1.305449 -1.279020 14 6 0 -0.752908 1.211474 -0.226012 15 1 0 -1.231627 2.107618 0.152357 16 1 0 -0.789327 1.244623 -1.308605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.506050 2.207923 0.000000 4 H 2.146512 2.428696 1.084163 0.000000 5 H 2.142524 3.041656 1.083712 1.753511 0.000000 6 C 1.316667 2.074146 2.485448 3.334430 2.694063 7 H 2.094518 2.422015 3.471790 4.225902 3.754486 8 H 2.091170 3.040758 2.733569 3.713972 2.553704 9 C 2.942970 3.691343 2.520208 3.448412 2.762302 10 H 3.691343 4.569760 3.080033 4.008266 2.949700 11 C 3.062580 3.645916 3.263800 4.215127 3.650677 12 H 3.868023 4.498692 4.172053 5.181107 4.385961 13 H 2.866036 3.139833 3.377295 4.190168 4.015981 14 C 2.520208 3.080033 1.572195 2.178730 2.175920 15 H 3.448412 4.008266 2.178730 2.482026 2.483125 16 H 2.762302 2.949700 2.175920 2.483125 3.056456 6 7 8 9 10 6 C 0.000000 7 H 1.074113 0.000000 8 H 1.071738 1.820736 0.000000 9 C 3.062580 3.868023 2.866035 0.000000 10 H 3.645916 4.498692 3.139833 1.075988 0.000000 11 C 2.852182 3.327673 2.814017 1.316667 2.074146 12 H 3.327673 3.627345 3.070996 2.094518 2.422015 13 H 2.814017 3.070996 3.153670 2.091170 3.040758 14 C 3.263800 4.172053 3.377295 1.506050 2.207923 15 H 4.215127 5.181107 4.190168 2.146512 2.428696 16 H 3.650677 4.385961 4.015981 2.142524 3.041656 11 12 13 14 15 11 C 0.000000 12 H 1.074113 0.000000 13 H 1.071738 1.820736 0.000000 14 C 2.485448 3.471790 2.733569 0.000000 15 H 3.334430 4.225902 3.713972 1.084163 0.000000 16 H 2.694063 3.754486 2.553704 1.083712 1.753511 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): 4.6362678 3.4713953 2.2624089 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7609662198 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 0.000121 0.000000 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680110626 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-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= 1.87D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-05 8.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.61D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-10 3.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-12 2.15D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-15 1.06D-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 0.002884521 0.000530408 0.000157285 2 1 0.000256485 0.000267948 0.000048353 3 6 -0.000713319 -0.001438598 0.000945077 4 1 -0.000071694 -0.000040903 0.000281184 5 1 -0.000166433 -0.000274989 0.000077922 6 6 0.010392298 0.000732356 0.000715084 7 1 0.001355472 0.000384663 0.000170169 8 1 0.000849028 -0.000160872 0.000013432 9 6 -0.002884523 0.000530403 -0.000157285 10 1 -0.000256486 0.000267947 -0.000048353 11 6 -0.010392298 0.000732337 -0.000715084 12 1 -0.001355472 0.000384661 -0.000170169 13 1 -0.000849027 -0.000160874 -0.000013432 14 6 0.000713321 -0.001438596 -0.000945077 15 1 0.000071694 -0.000040902 -0.000281184 16 1 0.000166433 -0.000274988 -0.000077922 ------------------------------------------------------------------- Cartesian Forces: Max 0.010392298 RMS 0.002275247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000510 at pt 68 Maximum DWI gradient std dev = 0.006255074 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.02674 # 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 1.450598 -0.022259 -0.289086 2 1 0 1.916474 0.061675 -1.255409 3 6 0 0.750939 1.207406 0.228864 4 1 0 1.229427 2.106694 -0.142650 5 1 0 0.783582 1.235223 1.311791 6 6 0 1.417350 -1.187179 0.323402 7 1 0 1.854632 -2.068969 -0.106503 8 1 0 0.949538 -1.310380 1.280008 9 6 0 -1.450598 -0.022262 0.289086 10 1 0 -1.916474 0.061671 1.255409 11 6 0 -1.417347 -1.187182 -0.323402 12 1 0 -1.854628 -2.068972 0.106503 13 1 0 -0.949536 -1.310382 -1.280008 14 6 0 -0.750941 1.207405 -0.228864 15 1 0 -1.229432 2.106691 0.142650 16 1 0 -0.783585 1.235221 -1.311791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.506610 2.207768 0.000000 4 H 2.145413 2.427419 1.084293 0.000000 5 H 2.142190 3.041573 1.083775 1.753179 0.000000 6 C 1.316543 2.073983 2.487384 3.331984 2.691952 7 H 2.094183 2.421456 3.473506 4.222362 3.751851 8 H 2.091022 3.040697 2.735616 3.711965 2.551205 9 C 2.958247 3.705359 2.522395 3.449839 2.760209 10 H 3.705359 4.582105 3.079219 4.004170 2.944606 11 C 3.095697 3.680033 3.277273 4.229386 3.658687 12 H 3.907691 4.540448 4.187912 5.197082 4.396655 13 H 2.898591 3.177602 3.392281 4.209260 4.025074 14 C 2.522395 3.079219 1.570083 2.176698 2.174662 15 H 3.449839 4.004170 2.176698 2.475355 2.485673 16 H 2.760209 2.944606 2.174662 2.485673 3.056009 6 7 8 9 10 6 C 0.000000 7 H 1.074052 0.000000 8 H 1.071970 1.821281 0.000000 9 C 3.095696 3.907691 2.898591 0.000000 10 H 3.680033 4.540448 3.177602 1.076041 0.000000 11 C 2.907553 3.395651 2.861512 1.316543 2.073983 12 H 3.395651 3.715371 3.133038 2.094183 2.421456 13 H 2.861512 3.133038 3.187501 2.091022 3.040697 14 C 3.277273 4.187912 3.392280 1.506610 2.207768 15 H 4.229386 5.197082 4.209260 2.145413 2.427419 16 H 3.658687 4.396655 4.025074 2.142190 3.041573 11 12 13 14 15 11 C 0.000000 12 H 1.074052 0.000000 13 H 1.071970 1.821281 0.000000 14 C 2.487384 3.473506 2.735616 0.000000 15 H 3.331984 4.222362 3.711965 1.084293 0.000000 16 H 2.691952 3.751851 2.551205 1.083775 1.753179 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): 4.6538986 3.4038876 2.2385127 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2292187542 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 0.000111 0.000000 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681624101 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-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= 1.84D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-08 3.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-10 3.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.09D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.52D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002617232 0.000515158 0.000199983 2 1 0.000198815 0.000243652 0.000034941 3 6 -0.000617279 -0.001379969 0.001033166 4 1 -0.000067195 -0.000040744 0.000291902 5 1 -0.000170454 -0.000272507 0.000080171 6 6 0.009095431 0.000725280 0.000484433 7 1 0.001147735 0.000345391 0.000111040 8 1 0.000785584 -0.000136250 0.000017029 9 6 -0.002617234 0.000515154 -0.000199984 10 1 -0.000198815 0.000243652 -0.000034941 11 6 -0.009095431 0.000725263 -0.000484433 12 1 -0.001147736 0.000345389 -0.000111040 13 1 -0.000785584 -0.000136251 -0.000017029 14 6 0.000617281 -0.001379967 -0.001033166 15 1 0.000067195 -0.000040743 -0.000291902 16 1 0.000170454 -0.000272507 -0.000080171 ------------------------------------------------------------------- Cartesian Forces: Max 0.009095431 RMS 0.002003973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000466 at pt 68 Maximum DWI gradient std dev = 0.006311996 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.34104 # 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 1.458596 -0.020257 -0.288538 2 1 0 1.923404 0.070685 -1.254802 3 6 0 0.748958 1.202997 0.232347 4 1 0 1.227192 2.105767 -0.131334 5 1 0 0.776899 1.224702 1.315605 6 6 0 1.445154 -1.184967 0.324910 7 1 0 1.897349 -2.059403 -0.104441 8 1 0 0.978198 -1.315182 1.281260 9 6 0 -1.458596 -0.020260 0.288538 10 1 0 -1.923404 0.070681 1.254802 11 6 0 -1.445151 -1.184970 -0.324910 12 1 0 -1.897345 -2.059407 0.104441 13 1 0 -0.978196 -1.315184 -1.281260 14 6 0 -0.748961 1.202995 -0.232347 15 1 0 -1.227196 2.105765 0.131334 16 1 0 -0.776901 1.224700 -1.315605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076096 0.000000 3 C 1.507069 2.207502 0.000000 4 H 2.144351 2.426613 1.084419 0.000000 5 H 2.141940 3.041911 1.083836 1.752904 0.000000 6 C 1.316454 2.073855 2.489102 3.329354 2.689711 7 H 2.093923 2.421009 3.474979 4.218824 3.749305 8 H 2.090905 3.040667 2.737517 3.709490 2.548080 9 C 2.973722 3.718614 2.524443 3.451049 2.757215 10 H 3.718614 4.593043 3.077186 3.998650 2.937192 11 C 3.128838 3.713291 3.290447 4.243565 3.665422 12 H 3.946506 4.580715 4.202685 5.212197 4.404982 13 H 2.932625 3.215682 3.408123 4.229536 4.034240 14 C 2.524443 3.077186 1.568344 2.174944 2.173677 15 H 3.451049 3.998650 2.174944 2.468403 2.489009 16 H 2.757215 2.937192 2.173677 2.489009 3.055742 6 7 8 9 10 6 C 0.000000 7 H 1.073993 0.000000 8 H 1.072198 1.821777 0.000000 9 C 3.128838 3.946505 2.932625 0.000000 10 H 3.713291 4.580715 3.215682 1.076096 0.000000 11 C 2.962453 3.462015 2.910217 1.316454 2.073855 12 H 3.462015 3.800439 3.194921 2.093923 2.421009 13 H 2.910217 3.194922 3.223971 2.090905 3.040667 14 C 3.290447 4.202685 3.408123 1.507069 2.207502 15 H 4.243565 5.212197 4.229536 2.144350 2.426613 16 H 3.665422 4.404982 4.034239 2.141940 3.041911 11 12 13 14 15 11 C 0.000000 12 H 1.073993 0.000000 13 H 1.072198 1.821777 0.000000 14 C 2.489102 3.474979 2.737517 0.000000 15 H 3.329354 4.218824 3.709490 1.084419 0.000000 16 H 2.689711 3.749305 2.548080 1.083836 1.752904 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): 4.6730841 3.3381441 2.2151587 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7145145340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 0.000095 0.000000 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682955858 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-02 4.34D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-08 3.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.03D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-15 1.06D-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 0.002313508 0.000487651 0.000231243 2 1 0.000144314 0.000219458 0.000024320 3 6 -0.000554113 -0.001302038 0.001095690 4 1 -0.000063015 -0.000042276 0.000298818 5 1 -0.000173017 -0.000267593 0.000078524 6 6 0.007951335 0.000710022 0.000306444 7 1 0.000971739 0.000309329 0.000063575 8 1 0.000724720 -0.000114542 0.000018339 9 6 -0.002313509 0.000487647 -0.000231243 10 1 -0.000144315 0.000219457 -0.000024320 11 6 -0.007951335 0.000710007 -0.000306444 12 1 -0.000971739 0.000309327 -0.000063575 13 1 -0.000724719 -0.000114543 -0.000018339 14 6 0.000554114 -0.001302036 -0.001095690 15 1 0.000063015 -0.000042276 -0.000298818 16 1 0.000173017 -0.000267593 -0.000078524 ------------------------------------------------------------------- Cartesian Forces: Max 0.007951335 RMS 0.001762139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000421 at pt 68 Maximum DWI gradient std dev = 0.006524170 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.65534 # 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 1.466538 -0.018096 -0.287832 2 1 0 1.928994 0.079931 -1.254597 3 6 0 0.746902 1.198285 0.236476 4 1 0 1.224943 2.104817 -0.118355 5 1 0 0.769215 1.213048 1.320039 6 6 0 1.472780 -1.182567 0.326040 7 1 0 1.938556 -2.049582 -0.103704 8 1 0 1.008183 -1.319844 1.282799 9 6 0 -1.466538 -0.018099 0.287832 10 1 0 -1.928994 0.079927 1.254597 11 6 0 -1.472777 -1.182570 -0.326040 12 1 0 -1.938552 -2.049586 0.103704 13 1 0 -1.008181 -1.319846 -1.282799 14 6 0 -0.746905 1.198283 -0.236476 15 1 0 -1.224947 2.104815 0.118355 16 1 0 -0.769217 1.213046 -1.320039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076155 0.000000 3 C 1.507433 2.207114 0.000000 4 H 2.143327 2.426293 1.084541 0.000000 5 H 2.141780 3.042662 1.083894 1.752689 0.000000 6 C 1.316385 2.073751 2.490657 3.326530 2.687380 7 H 2.093714 2.420634 3.476262 4.215269 3.746886 8 H 2.090818 3.040665 2.739349 3.706551 2.544412 9 C 2.989034 3.730728 2.526172 3.451931 2.753137 10 H 3.730728 4.602187 3.073714 3.991553 2.927213 11 C 3.161809 3.745421 3.303312 4.257669 3.670843 12 H 3.984331 4.619279 4.216391 5.226478 4.410924 13 H 2.967953 3.253793 3.424835 4.251010 4.043446 14 C 2.526172 3.073714 1.566889 2.173463 2.172919 15 H 3.451931 3.991553 2.173463 2.461299 2.493186 16 H 2.753137 2.927213 2.172919 2.493186 3.055616 6 7 8 9 10 6 C 0.000000 7 H 1.073938 0.000000 8 H 1.072419 1.822224 0.000000 9 C 3.161809 3.984330 2.967953 0.000000 10 H 3.745420 4.619279 3.253792 1.076155 0.000000 11 C 3.016871 3.526803 2.960130 1.316385 2.073751 12 H 3.526803 3.882652 3.256691 2.093714 2.420634 13 H 2.960130 3.256691 3.263130 2.090818 3.040665 14 C 3.303312 4.216391 3.424835 1.507433 2.207114 15 H 4.257668 5.226478 4.251010 2.143327 2.426293 16 H 3.670843 4.410924 4.043446 2.141780 3.042662 11 12 13 14 15 11 C 0.000000 12 H 1.073938 0.000000 13 H 1.072419 1.822224 0.000000 14 C 2.490657 3.476262 2.739349 0.000000 15 H 3.326530 4.215269 3.706551 1.084541 0.000000 16 H 2.687380 3.746886 2.544412 1.083894 1.752689 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): 4.6936852 3.2744830 2.1924798 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2202137800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 0.000073 0.000000 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684127337 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-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= 1.77D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 8.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.64D-08 3.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-10 3.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 1.97D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D-15 1.04D-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 0.002003211 0.000449541 0.000253628 2 1 0.000095130 0.000195303 0.000016813 3 6 -0.000509070 -0.001211839 0.001129378 4 1 -0.000059602 -0.000045330 0.000300717 5 1 -0.000172857 -0.000259719 0.000072810 6 6 0.006943663 0.000690179 0.000173047 7 1 0.000822764 0.000276796 0.000026758 8 1 0.000666960 -0.000094922 0.000017556 9 6 -0.002003213 0.000449537 -0.000253628 10 1 -0.000095131 0.000195303 -0.000016813 11 6 -0.006943664 0.000690166 -0.000173047 12 1 -0.000822765 0.000276795 -0.000026758 13 1 -0.000666960 -0.000094923 -0.000017556 14 6 0.000509072 -0.001211838 -0.001129378 15 1 0.000059602 -0.000045329 -0.000300717 16 1 0.000172857 -0.000259719 -0.000072810 ------------------------------------------------------------------- Cartesian Forces: Max 0.006943664 RMS 0.001547280 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 68 Maximum DWI gradient std dev = 0.006986317 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.96965 # 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 1.474281 -0.015806 -0.286968 2 1 0 1.933083 0.089323 -1.254797 3 6 0 0.744731 1.193304 0.241233 4 1 0 1.222692 2.103810 -0.103750 5 1 0 0.760537 1.200297 1.325044 6 6 0 1.500212 -1.179978 0.326834 7 1 0 1.978328 -2.039524 -0.104231 8 1 0 1.039446 -1.324333 1.284641 9 6 0 -1.474281 -0.015809 0.286968 10 1 0 -1.933084 0.089319 1.254797 11 6 0 -1.500210 -1.179981 -0.326834 12 1 0 -1.978324 -2.039528 0.104231 13 1 0 -1.039444 -1.324335 -1.284641 14 6 0 -0.744733 1.193303 -0.241233 15 1 0 -1.222696 2.103808 0.103750 16 1 0 -0.760540 1.200295 -1.325044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076218 0.000000 3 C 1.507709 2.206595 0.000000 4 H 2.142344 2.426463 1.084657 0.000000 5 H 2.141709 3.043798 1.083948 1.752534 0.000000 6 C 1.316329 2.073659 2.492097 3.323505 2.685005 7 H 2.093536 2.420297 3.477397 4.211675 3.744634 8 H 2.090761 3.040684 2.741178 3.703158 2.540311 9 C 3.003901 3.741420 2.527461 3.452406 2.747895 10 H 3.741420 4.609263 3.068678 3.982806 2.914584 11 C 3.194446 3.776208 3.315862 4.271679 3.674970 12 H 4.021066 4.655972 4.229066 5.239944 4.414545 13 H 3.004399 3.291692 3.442395 4.273634 4.052673 14 C 2.527461 3.068678 1.565655 2.172254 2.172352 15 H 3.452406 3.982806 2.172254 2.454176 2.498220 16 H 2.747895 2.914584 2.172352 2.498220 3.055592 6 7 8 9 10 6 C 0.000000 7 H 1.073887 0.000000 8 H 1.072631 1.822626 0.000000 9 C 3.194446 4.021066 3.004399 0.000000 10 H 3.776208 4.655972 3.291692 1.076218 0.000000 11 C 3.070800 3.590069 3.011236 1.316329 2.073659 12 H 3.590069 3.962140 3.318405 2.093536 2.420297 13 H 3.011236 3.318405 3.304996 2.090761 3.040684 14 C 3.315862 4.229066 3.442395 1.507709 2.206595 15 H 4.271679 5.239944 4.273634 2.142344 2.426463 16 H 3.674970 4.414545 4.052673 2.141709 3.043798 11 12 13 14 15 11 C 0.000000 12 H 1.073887 0.000000 13 H 1.072631 1.822626 0.000000 14 C 2.492097 3.477397 2.741178 0.000000 15 H 3.323505 4.211675 3.703158 1.084657 0.000000 16 H 2.685005 3.744634 2.540311 1.083948 1.752534 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): 4.7155962 3.2130875 2.1705613 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7484542660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 0.000049 0.000000 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685157516 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.93D-02 4.36D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-05 8.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-08 3.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-10 3.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-12 1.91D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.54D-15 1.01D-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 0.001707451 0.000402546 0.000268039 2 1 0.000052990 0.000171265 0.000012593 3 6 -0.000472576 -0.001115029 0.001131427 4 1 -0.000057226 -0.000049572 0.000296642 5 1 -0.000169132 -0.000248540 0.000063250 6 6 0.006056935 0.000668226 0.000077769 7 1 0.000696792 0.000247880 -0.000000180 8 1 0.000612039 -0.000076770 0.000014776 9 6 -0.001707452 0.000402543 -0.000268039 10 1 -0.000052990 0.000171265 -0.000012593 11 6 -0.006056936 0.000668215 -0.000077769 12 1 -0.000696792 0.000247879 0.000000180 13 1 -0.000612039 -0.000076771 -0.000014776 14 6 0.000472578 -0.001115028 -0.001131427 15 1 0.000057226 -0.000049572 -0.000296642 16 1 0.000169132 -0.000248539 -0.000063250 ------------------------------------------------------------------- Cartesian Forces: Max 0.006056936 RMS 0.001356821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000332 at pt 69 Maximum DWI gradient std dev = 0.007809795 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.28395 # 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 1.481729 -0.013425 -0.285953 2 1 0 1.935615 0.098751 -1.255381 3 6 0 0.742425 1.188088 0.246559 4 1 0 1.220430 2.102706 -0.087666 5 1 0 0.750947 1.186545 1.330524 6 6 0 1.527444 -1.177193 0.327353 7 1 0 2.016771 -2.029240 -0.105899 8 1 0 1.071911 -1.328593 1.286798 9 6 0 -1.481729 -0.013428 0.285953 10 1 0 -1.935615 0.098747 1.255381 11 6 0 -1.527441 -1.177196 -0.327353 12 1 0 -2.016767 -2.029243 0.105899 13 1 0 -1.071909 -1.328595 -1.286798 14 6 0 -0.742428 1.188087 -0.246559 15 1 0 -1.220435 2.102704 0.087666 16 1 0 -0.750950 1.186543 -1.330524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076284 0.000000 3 C 1.507903 2.205942 0.000000 4 H 2.141403 2.427114 1.084768 0.000000 5 H 2.141720 3.045265 1.084000 1.752435 0.000000 6 C 1.316279 2.073568 2.493459 3.320277 2.682639 7 H 2.093370 2.419967 3.478416 4.208024 3.742578 8 H 2.090732 3.040718 2.743054 3.699328 2.535912 9 C 3.018138 3.750538 2.528251 3.452431 2.741515 10 H 3.750538 4.614146 3.062072 3.972436 2.899408 11 C 3.226636 3.805527 3.328098 4.285558 3.677890 12 H 4.056667 4.690711 4.240772 5.252611 4.416021 13 H 3.041781 3.329189 3.460735 4.297274 4.061909 14 C 2.528251 3.062072 1.564594 2.171310 2.171949 15 H 3.452431 3.972436 2.171310 2.447154 2.504075 16 H 2.741515 2.899408 2.171949 2.504075 3.055629 6 7 8 9 10 6 C 0.000000 7 H 1.073840 0.000000 8 H 1.072831 1.822984 0.000000 9 C 3.226636 4.056667 3.041781 0.000000 10 H 3.805527 4.690711 3.329189 1.076284 0.000000 11 C 3.124254 3.651912 3.063501 1.316279 2.073568 12 H 3.651912 4.039095 3.380143 2.093370 2.419967 13 H 3.063501 3.380143 3.349531 2.090732 3.040718 14 C 3.328098 4.240772 3.460735 1.507903 2.205942 15 H 4.285558 5.252611 4.297274 2.141403 2.427114 16 H 3.677890 4.416021 4.061909 2.141720 3.045265 11 12 13 14 15 11 C 0.000000 12 H 1.073840 0.000000 13 H 1.072831 1.822984 0.000000 14 C 2.493459 3.478416 2.743054 0.000000 15 H 3.320277 4.208024 3.699328 1.084768 0.000000 16 H 2.682639 3.742578 2.535912 1.084000 1.752435 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7387551 3.1540033 2.1494346 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3000591317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 0.000024 0.000000 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686062824 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-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= 1.70D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-08 3.66D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-10 3.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-12 1.85D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-15 9.68D-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 0.001439769 0.000348355 0.000274672 2 1 0.000018996 0.000147486 0.000011473 3 6 -0.000438191 -0.001015751 0.001100623 4 1 -0.000055833 -0.000054453 0.000286017 5 1 -0.000161397 -0.000233918 0.000050579 6 6 0.005276473 0.000645545 0.000015144 7 1 0.000590324 0.000222447 -0.000018037 8 1 0.000559362 -0.000059704 0.000010284 9 6 -0.001439769 0.000348353 -0.000274672 10 1 -0.000018996 0.000147486 -0.000011473 11 6 -0.005276473 0.000645534 -0.000015144 12 1 -0.000590324 0.000222446 0.000018037 13 1 -0.000559362 -0.000059705 -0.000010284 14 6 0.000438193 -0.001015750 -0.001100623 15 1 0.000055833 -0.000054453 -0.000286017 16 1 0.000161397 -0.000233918 -0.000050579 ------------------------------------------------------------------- Cartesian Forces: Max 0.005276473 RMS 0.001187983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000292 at pt 69 Maximum DWI gradient std dev = 0.009078962 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.59826 # 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 1.488839 -0.010999 -0.284798 2 1 0 1.936641 0.108087 -1.256305 3 6 0 0.739989 1.182664 0.252350 4 1 0 1.218134 2.101458 -0.070359 5 1 0 0.740602 1.171942 1.336343 6 6 0 1.554485 -1.174198 0.327671 7 1 0 2.054031 -2.018732 -0.108514 8 1 0 1.105474 -1.332545 1.289274 9 6 0 -1.488839 -0.011002 0.284798 10 1 0 -1.936641 0.108083 1.256305 11 6 0 -1.554483 -1.174201 -0.327671 12 1 0 -2.054027 -2.018736 0.108514 13 1 0 -1.105471 -1.332547 -1.289274 14 6 0 -0.739991 1.182662 -0.252350 15 1 0 -1.218138 2.101456 0.070359 16 1 0 -0.740604 1.171940 -1.336344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076353 0.000000 3 C 1.508024 2.205160 0.000000 4 H 2.140500 2.428219 1.084872 0.000000 5 H 2.141800 3.046986 1.084047 1.752384 0.000000 6 C 1.316229 2.073470 2.494769 3.316848 2.680335 7 H 2.093205 2.419620 3.479349 4.204301 3.740736 8 H 2.090730 3.040762 2.745007 3.695087 2.531363 9 C 3.031667 3.758070 2.528550 3.452003 2.734138 10 H 3.758070 4.616873 3.054013 3.960579 2.881984 11 C 3.258325 3.833349 3.340035 4.299250 3.679775 12 H 4.091161 4.723509 4.251609 5.264507 4.415647 13 H 3.079920 3.366149 3.479743 4.321722 4.071157 14 C 2.528550 3.054013 1.563669 2.170612 2.171685 15 H 3.452003 3.960579 2.170612 2.440332 2.510652 16 H 2.734138 2.881984 2.171685 2.510652 3.055688 6 7 8 9 10 6 C 0.000000 7 H 1.073798 0.000000 8 H 1.073017 1.823301 0.000000 9 C 3.258325 4.091161 3.079920 0.000000 10 H 3.833349 4.723509 3.366149 1.076353 0.000000 11 C 3.177287 3.712497 3.116882 1.316229 2.073470 12 H 3.712497 4.113787 3.442020 2.093205 2.419620 13 H 3.116882 3.442020 3.396644 2.090730 3.040762 14 C 3.340035 4.251609 3.479743 1.508024 2.205160 15 H 4.299250 5.264507 4.321722 2.140500 2.428219 16 H 3.679774 4.415647 4.071157 2.141800 3.046986 11 12 13 14 15 11 C 0.000000 12 H 1.073798 0.000000 13 H 1.073017 1.823301 0.000000 14 C 2.494769 3.479349 2.745007 0.000000 15 H 3.316848 4.204301 3.695087 1.084872 0.000000 16 H 2.680335 3.740736 2.531363 1.084047 1.752384 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7631489 3.0971390 2.1290724 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8744141337 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686857118 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-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= 1.66D-03 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 7.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-08 3.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-10 2.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 1.79D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-15 9.33D-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 0.001207101 0.000288576 0.000273615 2 1 -0.000006549 0.000124115 0.000012826 3 6 -0.000401707 -0.000916857 0.001038084 4 1 -0.000055062 -0.000059214 0.000268753 5 1 -0.000149641 -0.000215960 0.000036004 6 6 0.004588360 0.000622746 -0.000019763 7 1 0.000500187 0.000200113 -0.000027848 8 1 0.000508399 -0.000043513 0.000004680 9 6 -0.001207101 0.000288574 -0.000273616 10 1 0.000006548 0.000124115 -0.000012826 11 6 -0.004588361 0.000622737 0.000019763 12 1 -0.000500187 0.000200112 0.000027848 13 1 -0.000508399 -0.000043514 -0.000004680 14 6 0.000401709 -0.000916856 -0.001038084 15 1 0.000055062 -0.000059214 -0.000268753 16 1 0.000149641 -0.000215959 -0.000036004 ------------------------------------------------------------------- Cartesian Forces: Max 0.004588361 RMS 0.001037870 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000256 at pt 69 Maximum DWI gradient std dev = 0.010817823 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.91258 # 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 1.495614 -0.008583 -0.283525 2 1 0 1.936303 0.117184 -1.257517 3 6 0 0.737445 1.177055 0.258466 4 1 0 1.215767 2.100016 -0.052188 5 1 0 0.729729 1.156690 1.342335 6 6 0 1.581370 -1.170971 0.327884 7 1 0 2.090295 -2.007999 -0.111822 8 1 0 1.140021 -1.336082 1.292084 9 6 0 -1.495614 -0.008586 0.283525 10 1 0 -1.936304 0.117180 1.257517 11 6 0 -1.581367 -1.170974 -0.327884 12 1 0 -2.090291 -2.008003 0.111822 13 1 0 -1.140018 -1.336085 -1.292084 14 6 0 -0.737447 1.177054 -0.258466 15 1 0 -1.215771 2.100014 0.052188 16 1 0 -0.729731 1.156688 -1.342335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.508083 2.204267 0.000000 4 H 2.139631 2.429736 1.084968 0.000000 5 H 2.141929 3.048873 1.084088 1.752368 0.000000 6 C 1.316176 2.073359 2.496048 3.313228 2.678136 7 H 2.093034 2.419243 3.480214 4.200494 3.739114 8 H 2.090752 3.040808 2.747052 3.690471 2.526812 9 C 3.044501 3.764131 2.528423 3.451158 2.726004 10 H 3.764131 4.617627 3.044728 3.947470 2.862779 11 C 3.289519 3.859738 3.351707 4.312696 3.680872 12 H 4.124644 4.754469 4.261713 5.275675 4.413837 13 H 3.118655 3.402490 3.499278 4.346707 4.080447 14 C 2.528423 3.044728 1.562858 2.170128 2.171539 15 H 3.451158 3.947470 2.170128 2.433778 2.517799 16 H 2.726004 2.862779 2.171539 2.517799 3.055728 6 7 8 9 10 6 C 0.000000 7 H 1.073761 0.000000 8 H 1.073188 1.823580 0.000000 9 C 3.289519 4.124644 3.118655 0.000000 10 H 3.859738 4.754469 3.402490 1.076423 0.000000 11 C 3.230006 3.772055 3.171358 1.316176 2.073359 12 H 3.772055 4.186564 3.504199 2.093034 2.419243 13 H 3.171358 3.504199 3.446231 2.090752 3.040808 14 C 3.351707 4.261713 3.499278 1.508083 2.204267 15 H 4.312696 5.275675 4.346707 2.139631 2.429736 16 H 3.680872 4.413837 4.080447 2.141929 3.048873 11 12 13 14 15 11 C 0.000000 12 H 1.073761 0.000000 13 H 1.073188 1.823580 0.000000 14 C 2.496048 3.480214 2.747052 0.000000 15 H 3.313228 4.200494 3.690471 1.084968 0.000000 16 H 2.678136 3.739114 2.526812 1.084088 1.752368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7888106 3.0422824 2.1093919 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4695032484 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 -0.000016 0.000000 Rot= 1.000000 0.000000 -0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687551853 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700012. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-02 4.41D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-03 9.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 7.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.57D-08 3.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-10 2.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-12 1.73D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-15 9.40D-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 0.001010650 0.000224803 0.000265110 2 1 -0.000024062 0.000101297 0.000015741 3 6 -0.000360982 -0.000820149 0.000947402 4 1 -0.000054318 -0.000063042 0.000245350 5 1 -0.000134284 -0.000195095 0.000021039 6 6 0.003979524 0.000599993 -0.000031662 7 1 0.000423631 0.000180314 -0.000030899 8 1 0.000458743 -0.000028116 -0.000001258 9 6 -0.001010650 0.000224801 -0.000265110 10 1 0.000024062 0.000101297 -0.000015741 11 6 -0.003979525 0.000599985 0.000031662 12 1 -0.000423631 0.000180313 0.000030899 13 1 -0.000458743 -0.000028117 0.000001258 14 6 0.000360984 -0.000820149 -0.000947402 15 1 0.000054318 -0.000063041 -0.000245350 16 1 0.000134285 -0.000195094 -0.000021039 ------------------------------------------------------------------- Cartesian Forces: Max 0.003979525 RMS 0.000903679 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000226 at pt 69 Maximum DWI gradient std dev = 0.012980356 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.22691 # 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 1.502092 -0.006239 -0.282165 2 1 0 1.934801 0.125874 -1.258970 3 6 0 0.734836 1.171283 0.264737 4 1 0 1.213298 2.098333 -0.033587 5 1 0 0.718610 1.141029 1.348316 6 6 0 1.608155 -1.167485 0.328108 7 1 0 2.125778 -1.997037 -0.115513 8 1 0 1.175449 -1.339072 1.295263 9 6 0 -1.502092 -0.006242 0.282165 10 1 0 -1.934801 0.125871 1.258970 11 6 0 -1.608153 -1.167488 -0.328108 12 1 0 -2.125775 -1.997042 0.115513 13 1 0 -1.175446 -1.339075 -1.295263 14 6 0 -0.734838 1.171281 -0.264737 15 1 0 -1.213302 2.098331 0.033587 16 1 0 -0.718612 1.141027 -1.348316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076494 0.000000 3 C 1.508092 2.203288 0.000000 4 H 2.138789 2.431609 1.085056 0.000000 5 H 2.142087 3.050836 1.084123 1.752371 0.000000 6 C 1.316121 2.073233 2.497306 3.309427 2.676070 7 H 2.092853 2.418827 3.481029 4.196593 3.737697 8 H 2.090794 3.040854 2.749183 3.685516 2.522383 9 C 3.056729 3.768924 2.527987 3.449969 2.717430 10 H 3.768924 4.616691 3.034526 3.933426 2.842379 11 C 3.320276 3.884818 3.363170 4.325843 3.681505 12 H 4.157266 4.783748 4.271257 5.286183 4.411101 13 H 3.157852 3.438172 3.519186 4.371922 4.089850 14 C 2.527987 3.034526 1.562141 2.169814 2.171490 15 H 3.449969 3.933426 2.169814 2.427530 2.525317 16 H 2.717430 2.842379 2.171490 2.525317 3.055722 6 7 8 9 10 6 C 0.000000 7 H 1.073727 0.000000 8 H 1.073343 1.823824 0.000000 9 C 3.320276 4.157266 3.157852 0.000000 10 H 3.884818 4.783748 3.438172 1.076494 0.000000 11 C 3.282569 3.830873 3.226951 1.316121 2.073233 12 H 3.830873 4.257825 3.566905 2.092853 2.418827 13 H 3.226951 3.566905 3.498218 2.090794 3.040854 14 C 3.363170 4.271257 3.519186 1.508092 2.203288 15 H 4.325843 5.286183 4.371922 2.138789 2.431609 16 H 3.681505 4.411101 4.089850 2.142087 3.050836 11 12 13 14 15 11 C 0.000000 12 H 1.073727 0.000000 13 H 1.073343 1.823824 0.000000 14 C 2.497306 3.481029 2.749183 0.000000 15 H 3.309427 4.196593 3.685516 1.085056 0.000000 16 H 2.676070 3.737697 2.522383 1.084123 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8158137 2.9891350 2.0902682 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0821920784 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 -0.000028 0.000000 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688156474 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 4.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-03 9.31D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-05 7.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-08 3.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-10 2.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-12 1.67D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-15 9.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000847323 0.000158527 0.000249776 2 1 -0.000034716 0.000079149 0.000019199 3 6 -0.000315532 -0.000726730 0.000834599 4 1 -0.000052954 -0.000065169 0.000216902 5 1 -0.000116163 -0.000172036 0.000007227 6 6 0.003438081 0.000577346 -0.000025226 7 1 0.000358158 0.000162379 -0.000028717 8 1 0.000410383 -0.000013462 -0.000006717 9 6 -0.000847324 0.000158525 -0.000249777 10 1 0.000034715 0.000079149 -0.000019199 11 6 -0.003438082 0.000577339 0.000025226 12 1 -0.000358158 0.000162379 0.000028717 13 1 -0.000410383 -0.000013463 0.000006717 14 6 0.000315534 -0.000726729 -0.000834599 15 1 0.000052955 -0.000065169 -0.000216902 16 1 0.000116163 -0.000172036 -0.000007227 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438082 RMS 0.000782977 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 70 Maximum DWI gradient std dev = 0.015491523 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.54124 # 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 1.508328 -0.004040 -0.280764 2 1 0 1.932327 0.133956 -1.260647 3 6 0 0.732221 1.165366 0.270975 4 1 0 1.210706 2.096368 -0.015045 5 1 0 0.707569 1.125222 1.354102 6 6 0 1.634915 -1.163703 0.328483 7 1 0 2.160696 -1.985848 -0.119241 8 1 0 1.211689 -1.341340 1.298889 9 6 0 -1.508328 -0.004043 0.280764 10 1 0 -1.932327 0.133952 1.260647 11 6 0 -1.634913 -1.163706 -0.328483 12 1 0 -2.160693 -1.985853 0.119241 13 1 0 -1.211686 -1.341342 -1.298889 14 6 0 -0.732223 1.165364 -0.270975 15 1 0 -1.210710 2.096365 0.015045 16 1 0 -0.707571 1.125221 -1.354102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.508068 2.202255 0.000000 4 H 2.137966 2.433787 1.085136 0.000000 5 H 2.142251 3.052795 1.084151 1.752380 0.000000 6 C 1.316064 2.073091 2.498544 3.305454 2.674144 7 H 2.092663 2.418374 3.481804 4.192592 3.736453 8 H 2.090854 3.040895 2.751376 3.680252 2.518157 9 C 3.068474 3.772678 2.527384 3.448533 2.708781 10 H 3.772678 4.614377 3.023752 3.918816 2.821418 11 C 3.350682 3.908716 3.374499 4.338649 3.682052 12 H 4.189188 4.811495 4.280437 5.296120 4.408015 13 H 3.197411 3.473152 3.539326 4.397055 4.099493 14 C 2.527384 3.023752 1.561507 2.169618 2.171517 15 H 3.448533 3.918816 2.169618 2.421604 2.532980 16 H 2.708781 2.821418 2.171517 2.532980 3.055650 6 7 8 9 10 6 C 0.000000 7 H 1.073697 0.000000 8 H 1.073482 1.824034 0.000000 9 C 3.350682 4.189188 3.197411 0.000000 10 H 3.908716 4.811495 3.473152 1.076563 0.000000 11 C 3.335174 3.889261 3.283753 1.316064 2.073091 12 H 3.889261 4.327964 3.630416 2.092663 2.418374 13 H 3.283753 3.630416 3.552633 2.090854 3.040895 14 C 3.374499 4.280437 3.539326 1.508068 2.202255 15 H 4.338649 5.296120 4.397055 2.137966 2.433787 16 H 3.682052 4.408015 4.099493 2.142251 3.052795 11 12 13 14 15 11 C 0.000000 12 H 1.073697 0.000000 13 H 1.073482 1.824034 0.000000 14 C 2.498544 3.481804 2.751376 0.000000 15 H 3.305454 4.192592 3.680252 1.085136 0.000000 16 H 2.674144 3.736453 2.518157 1.084151 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8442561 2.9373650 2.0715587 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7087525797 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 -0.000031 0.000000 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688678972 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-02 4.44D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-03 9.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-05 7.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-08 3.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-10 2.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-12 1.60D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-15 9.35D-09. 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 0.000711153 0.000091078 0.000228673 2 1 -0.000040225 0.000057745 0.000022381 3 6 -0.000266370 -0.000637208 0.000707461 4 1 -0.000050402 -0.000065038 0.000184996 5 1 -0.000096420 -0.000147719 -0.000004112 6 6 0.002953779 0.000554997 -0.000005144 7 1 0.000301653 0.000145634 -0.000022963 8 1 0.000363686 0.000000516 -0.000011136 9 6 -0.000711153 0.000091077 -0.000228673 10 1 0.000040225 0.000057745 -0.000022380 11 6 -0.002953780 0.000554991 0.000005144 12 1 -0.000301653 0.000145633 0.000022963 13 1 -0.000363686 0.000000515 0.000011136 14 6 0.000266372 -0.000637208 -0.000707461 15 1 0.000050402 -0.000065038 -0.000184996 16 1 0.000096420 -0.000147719 0.000004112 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953780 RMS 0.000673900 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000185 at pt 70 Maximum DWI gradient std dev = 0.018290819 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.85557 # 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 1.514364 -0.002072 -0.279379 2 1 0 1.929008 0.141174 -1.262581 3 6 0 0.729669 1.159327 0.276984 4 1 0 1.207994 2.094086 0.002918 5 1 0 0.696949 1.109554 1.359520 6 6 0 1.661729 -1.159577 0.329172 7 1 0 2.195226 -1.974450 -0.122634 8 1 0 1.248731 -1.342656 1.303106 9 6 0 -1.514364 -0.002075 0.279379 10 1 0 -1.929008 0.141170 1.262581 11 6 0 -1.661726 -1.159581 -0.329171 12 1 0 -2.195222 -1.974454 0.122634 13 1 0 -1.248728 -1.342659 -1.303106 14 6 0 -0.729671 1.159325 -0.276984 15 1 0 -1.207998 2.094084 -0.002918 16 1 0 -0.696951 1.109553 -1.359520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.508023 2.201206 0.000000 4 H 2.137155 2.436229 1.085211 0.000000 5 H 2.142398 3.054691 1.084174 1.752381 0.000000 6 C 1.316005 2.072937 2.499755 3.301309 2.672335 7 H 2.092467 2.417895 3.482543 4.188481 3.735331 8 H 2.090930 3.040934 2.753592 3.674690 2.514156 9 C 3.079839 3.775576 2.526765 3.446963 2.700431 10 H 3.775576 4.610935 3.012741 3.904025 2.800502 11 C 3.380807 3.931487 3.385783 4.351083 3.682933 12 H 4.220537 4.837765 4.289452 5.305585 4.405184 13 H 3.237263 3.507336 3.559588 4.421809 4.109572 14 C 2.526765 3.012741 1.560946 2.169486 2.171604 15 H 3.446963 3.904025 2.169486 2.416000 2.540543 16 H 2.700431 2.800502 2.171604 2.540543 3.055509 6 7 8 9 10 6 C 0.000000 7 H 1.073669 0.000000 8 H 1.073608 1.824212 0.000000 9 C 3.380807 4.220537 3.237263 0.000000 10 H 3.931487 4.837765 3.507336 1.076631 0.000000 11 C 3.388033 3.947499 3.341947 1.316005 2.072937 12 H 3.947499 4.397293 3.695064 2.092467 2.417895 13 H 3.341947 3.695064 3.609660 2.090930 3.040934 14 C 3.385783 4.289452 3.559588 1.508023 2.201206 15 H 4.351083 5.305585 4.421809 2.137155 2.436229 16 H 3.682933 4.405184 4.109572 2.142398 3.054691 11 12 13 14 15 11 C 0.000000 12 H 1.073669 0.000000 13 H 1.073608 1.824212 0.000000 14 C 2.499755 3.482543 2.753592 0.000000 15 H 3.301309 4.188481 3.674690 1.085211 0.000000 16 H 2.672335 3.735331 2.514156 1.084174 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8742382 2.8866689 2.0531329 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3455466134 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 -0.000026 0.000000 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689126495 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-02 4.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-03 8.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-08 3.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-10 2.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-12 1.53D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-15 9.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000595100 0.000023538 0.000203358 2 1 -0.000042574 0.000037085 0.000024935 3 6 -0.000215564 -0.000551920 0.000574633 4 1 -0.000046290 -0.000062374 0.000151509 5 1 -0.000076355 -0.000123160 -0.000012073 6 6 0.002518421 0.000533456 0.000023858 7 1 0.000252450 0.000129459 -0.000015311 8 1 0.000319352 0.000013919 -0.000014405 9 6 -0.000595101 0.000023537 -0.000203358 10 1 0.000042574 0.000037085 -0.000024935 11 6 -0.002518422 0.000533451 -0.000023858 12 1 -0.000252451 0.000129459 0.000015311 13 1 -0.000319352 0.000013919 0.000014405 14 6 0.000215565 -0.000551920 -0.000574633 15 1 0.000046290 -0.000062374 -0.000151509 16 1 0.000076355 -0.000123160 0.000012073 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518422 RMS 0.000575253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 70 Maximum DWI gradient std dev = 0.021396392 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.16990 # 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 1.520202 -0.000440 -0.278082 2 1 0 1.924835 0.147199 -1.264869 3 6 0 0.727259 1.153200 0.282565 4 1 0 1.205201 2.091464 0.019764 5 1 0 0.687104 1.094326 1.364412 6 6 0 1.688660 -1.155054 0.330365 7 1 0 2.229465 -1.962890 -0.125308 8 1 0 1.286641 -1.342722 1.308137 9 6 0 -1.520202 -0.000443 0.278082 10 1 0 -1.924835 0.147196 1.264869 11 6 0 -1.688658 -1.155057 -0.330365 12 1 0 -2.229461 -1.962894 0.125308 13 1 0 -1.286639 -1.342725 -1.308137 14 6 0 -0.727261 1.153198 -0.282565 15 1 0 -1.205205 2.091462 -0.019764 16 1 0 -0.687106 1.094324 -1.364412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.507968 2.200177 0.000000 4 H 2.136353 2.438918 1.085281 0.000000 5 H 2.142510 3.056492 1.084191 1.752366 0.000000 6 C 1.315948 2.072779 2.500922 3.296981 2.670595 7 H 2.092272 2.417411 3.483245 4.184250 3.734262 8 H 2.091020 3.040973 2.755782 3.668811 2.510341 9 C 3.090853 3.777668 2.526260 3.445377 2.692736 10 H 3.777668 4.606467 3.001761 3.889421 2.780142 11 C 3.410667 3.953037 3.397114 4.363131 3.684594 12 H 4.251343 4.862434 4.298484 5.314684 4.403217 13 H 3.277360 3.540523 3.579910 4.445924 4.120363 14 C 2.526260 3.001761 1.560449 2.169368 2.171733 15 H 3.445377 3.889421 2.169368 2.410730 2.547755 16 H 2.692736 2.780142 2.171733 2.547755 3.055311 6 7 8 9 10 6 C 0.000000 7 H 1.073642 0.000000 8 H 1.073721 1.824360 0.000000 9 C 3.410667 4.251343 3.277360 0.000000 10 H 3.953037 4.862434 3.540523 1.076696 0.000000 11 C 3.441343 4.005787 3.401810 1.315948 2.072779 12 H 4.005787 4.465964 3.761207 2.092272 2.417411 13 H 3.401810 3.761207 3.669695 2.091020 3.040973 14 C 3.397114 4.298484 3.579910 1.507968 2.200177 15 H 4.363131 5.314684 4.445924 2.136353 2.438918 16 H 3.684594 4.403217 4.120363 2.142510 3.056492 11 12 13 14 15 11 C 0.000000 12 H 1.073642 0.000000 13 H 1.073721 1.824360 0.000000 14 C 2.500922 3.483245 2.755782 0.000000 15 H 3.296981 4.184250 3.668811 1.085281 0.000000 16 H 2.670595 3.734262 2.510341 1.084191 1.752366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9058323 2.8368322 2.0349028 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9897427191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 -0.000013 0.000000 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689505894 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699582. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-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= 1.43D-03 8.61D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 6.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-08 3.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-10 2.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-12 1.46D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-15 8.89D-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 0.000492841 -0.000043429 0.000175938 2 1 -0.000043667 0.000017108 0.000027162 3 6 -0.000165811 -0.000471154 0.000444450 4 1 -0.000040503 -0.000057172 0.000118320 5 1 -0.000057240 -0.000099318 -0.000016241 6 6 0.002126130 0.000513623 0.000057146 7 1 0.000209390 0.000113405 -0.000007291 8 1 0.000278309 0.000026940 -0.000017123 9 6 -0.000492841 -0.000043430 -0.000175939 10 1 0.000043667 0.000017108 -0.000027162 11 6 -0.002126131 0.000513619 -0.000057146 12 1 -0.000209390 0.000113404 0.000007291 13 1 -0.000278309 0.000026939 0.000017123 14 6 0.000165812 -0.000471154 -0.000444450 15 1 0.000040503 -0.000057172 -0.000118320 16 1 0.000057240 -0.000099318 0.000016241 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126131 RMS 0.000486515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000165 at pt 35 Maximum DWI gradient std dev = 0.025010321 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.48420 # 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 1.525777 0.000722 -0.276956 2 1 0 1.919613 0.151601 -1.267684 3 6 0 0.725073 1.147037 0.287522 4 1 0 1.202407 2.088490 0.034937 5 1 0 0.678389 1.079871 1.368639 6 6 0 1.715743 -1.150069 0.332280 7 1 0 2.263396 -1.951254 -0.126879 8 1 0 1.325566 -1.341153 1.314295 9 6 0 -1.525777 0.000719 0.276956 10 1 0 -1.919613 0.151597 1.267684 11 6 0 -1.715741 -1.150072 -0.332280 12 1 0 -2.263392 -1.951259 0.126879 13 1 0 -1.325564 -1.341156 -1.314295 14 6 0 -0.725075 1.147035 -0.287522 15 1 0 -1.202411 2.088487 -0.034938 16 1 0 -0.678391 1.079869 -1.368639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.507912 2.199201 0.000000 4 H 2.135560 2.441873 1.085348 0.000000 5 H 2.142571 3.058189 1.084207 1.752332 0.000000 6 C 1.315894 2.072629 2.502024 3.292444 2.668852 7 H 2.092085 2.416945 3.483902 4.179882 3.733167 8 H 2.091123 3.041023 2.757887 3.662564 2.506621 9 C 3.101418 3.778808 2.525961 3.443885 2.686016 10 H 3.778808 4.600842 2.990984 3.875336 2.760706 11 C 3.440178 3.973051 3.408583 4.374782 3.687496 12 H 4.281485 4.885116 4.307687 5.323512 4.402702 13 H 3.317657 3.572348 3.600282 4.469176 4.132230 14 C 2.525961 2.990984 1.560002 2.169217 2.171887 15 H 3.443885 3.875336 2.169217 2.405832 2.554357 16 H 2.686016 2.760706 2.171887 2.554357 3.055084 6 7 8 9 10 6 C 0.000000 7 H 1.073615 0.000000 8 H 1.073827 1.824480 0.000000 9 C 3.440178 4.281485 3.317657 0.000000 10 H 3.973051 4.885116 3.572348 1.076760 0.000000 11 C 3.495243 4.064186 3.463707 1.315894 2.072629 12 H 4.064186 4.533895 3.829204 2.092085 2.416945 13 H 3.463707 3.829205 3.733359 2.091123 3.041023 14 C 3.408583 4.307687 3.600282 1.507912 2.199201 15 H 4.374782 5.323512 4.469176 2.135560 2.441873 16 H 3.687496 4.402702 4.132230 2.142571 3.058189 11 12 13 14 15 11 C 0.000000 12 H 1.073615 0.000000 13 H 1.073827 1.824480 0.000000 14 C 2.502024 3.483902 2.757887 0.000000 15 H 3.292444 4.179882 3.662564 1.085348 0.000000 16 H 2.668852 3.733167 2.506621 1.084207 1.752332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9390453 2.7877838 2.0168502 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6399599936 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 0.000007 0.000000 Rot= 1.000000 0.000000 -0.000098 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689824141 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699476. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-03 8.34D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-08 3.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-10 2.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 1.39D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.13D-15 8.47D-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 0.000400350 -0.000109566 0.000148830 2 1 -0.000045046 -0.000002366 0.000030221 3 6 -0.000119792 -0.000395316 0.000323946 4 1 -0.000033209 -0.000049681 0.000087077 5 1 -0.000040133 -0.000076985 -0.000016712 6 6 0.001773347 0.000496891 0.000090371 7 1 0.000171876 0.000097151 -0.000000163 8 1 0.000241547 0.000039874 -0.000020714 9 6 -0.000400350 -0.000109567 -0.000148830 10 1 0.000045046 -0.000002366 -0.000030221 11 6 -0.001773348 0.000496888 -0.000090371 12 1 -0.000171876 0.000097150 0.000000163 13 1 -0.000241547 0.000039874 0.000020714 14 6 0.000119792 -0.000395315 -0.000323946 15 1 0.000033209 -0.000049681 -0.000087077 16 1 0.000040133 -0.000076985 0.000016712 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773348 RMS 0.000407793 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000181 at pt 39 Maximum DWI gradient std dev = 0.029730014 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 8.79846 # 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 1.530943 0.001254 -0.276092 2 1 0 1.912942 0.153831 -1.271254 3 6 0 0.723196 1.140920 0.291660 4 1 0 1.199740 2.085162 0.047855 5 1 0 0.671160 1.066575 1.372077 6 6 0 1.742952 -1.144555 0.335155 7 1 0 2.296846 -1.939686 -0.126967 8 1 0 1.365712 -1.337476 1.321964 9 6 0 -1.530943 0.001251 0.276092 10 1 0 -1.912943 0.153828 1.271254 11 6 0 -1.742950 -1.144559 -0.335155 12 1 0 -2.296842 -1.939691 0.126967 13 1 0 -1.365709 -1.337479 -1.321964 14 6 0 -0.723198 1.140918 -0.291660 15 1 0 -1.199744 2.085159 -0.047856 16 1 0 -0.671163 1.066574 -1.372077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.507858 2.198304 0.000000 4 H 2.134785 2.445148 1.085416 0.000000 5 H 2.142568 3.059792 1.084222 1.752278 0.000000 6 C 1.315846 2.072500 2.503036 3.287657 2.667029 7 H 2.091912 2.416524 3.484502 4.175357 3.731969 8 H 2.091240 3.041093 2.759855 3.655865 2.502873 9 C 3.111278 3.778612 2.525911 3.442587 2.680551 10 H 3.778612 4.593664 2.980467 3.862066 2.742419 11 C 3.469113 3.990946 3.420261 4.386025 3.692111 12 H 4.310645 4.905114 4.317165 5.332146 4.404199 13 H 3.358072 3.602240 3.620741 4.491370 4.145621 14 C 2.525911 2.980467 1.559589 2.168999 2.172046 15 H 3.442587 3.862066 2.168999 2.401392 2.560080 16 H 2.680551 2.742419 2.172046 2.560080 3.054868 6 7 8 9 10 6 C 0.000000 7 H 1.073587 0.000000 8 H 1.073928 1.824574 0.000000 9 C 3.469113 4.310645 3.358072 0.000000 10 H 3.990945 4.905114 3.602240 1.076825 0.000000 11 C 3.549764 4.122562 3.528036 1.315846 2.072500 12 H 4.122562 4.600702 3.899357 2.091912 2.416524 13 H 3.528036 3.899357 3.801449 2.091240 3.041093 14 C 3.420261 4.317165 3.620741 1.507858 2.198304 15 H 4.386025 5.332146 4.491370 2.134785 2.445148 16 H 3.692111 4.404199 4.145621 2.142568 3.059792 11 12 13 14 15 11 C 0.000000 12 H 1.073587 0.000000 13 H 1.073928 1.824574 0.000000 14 C 2.503036 3.484502 2.759855 0.000000 15 H 3.287657 4.175357 3.655865 1.085416 0.000000 16 H 2.667029 3.731969 2.502873 1.084222 1.752278 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): 4.9737729 2.7396390 1.9990458 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2967331661 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 0.000035 0.000000 Rot= 1.000000 0.000000 -0.000118 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690088610 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699438. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-02 4.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 8.05D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 6.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-08 3.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-10 2.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-12 1.33D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-15 8.44D-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 0.000316785 -0.000174884 0.000124423 2 1 -0.000047730 -0.000021592 0.000036232 3 6 -0.000079729 -0.000325078 0.000218131 4 1 -0.000024861 -0.000040391 0.000059038 5 1 -0.000025739 -0.000056768 -0.000014095 6 6 0.001458578 0.000484976 0.000119823 7 1 0.000139775 0.000080592 0.000005269 8 1 0.000210013 0.000053147 -0.000027590 9 6 -0.000316784 -0.000174884 -0.000124423 10 1 0.000047730 -0.000021592 -0.000036231 11 6 -0.001458579 0.000484974 -0.000119823 12 1 -0.000139775 0.000080592 -0.000005269 13 1 -0.000210013 0.000053147 0.000027590 14 6 0.000079729 -0.000325078 -0.000218131 15 1 0.000024861 -0.000040391 -0.000059038 16 1 0.000025739 -0.000056768 0.000014095 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458579 RMS 0.000339771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 55 Maximum DWI gradient std dev = 0.036946951 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 9.11267 # 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 1.535473 0.000966 -0.275579 2 1 0 1.904263 0.153243 -1.275830 3 6 0 0.721712 1.134967 0.294785 4 1 0 1.197371 2.081497 0.057906 5 1 0 0.665768 1.054891 1.374616 6 6 0 1.770170 -1.138455 0.339224 7 1 0 2.329472 -1.928390 -0.125223 8 1 0 1.407267 -1.331159 1.331549 9 6 0 -1.535473 0.000963 0.275579 10 1 0 -1.904263 0.153239 1.275830 11 6 0 -1.770168 -1.138459 -0.339224 12 1 0 -2.329468 -1.928394 0.125223 13 1 0 -1.407264 -1.331162 -1.331549 14 6 0 -0.721714 1.134966 -0.294785 15 1 0 -1.197375 2.081495 -0.057906 16 1 0 -0.665770 1.054890 -1.374616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076892 0.000000 3 C 1.507806 2.197508 0.000000 4 H 2.134042 2.448818 1.085487 0.000000 5 H 2.142495 3.061324 1.084241 1.752212 0.000000 6 C 1.315806 2.072405 2.503935 3.282580 2.665053 7 H 2.091759 2.416173 3.485033 4.170657 3.730602 8 H 2.091376 3.041197 2.761638 3.648622 2.498982 9 C 3.120013 3.776485 2.526107 3.441575 2.676585 10 H 3.776485 4.584304 2.970183 3.849890 2.725399 11 C 3.497085 4.005891 3.432186 4.396830 3.698894 12 H 4.338299 4.921447 4.326966 5.340632 4.408221 13 H 3.398432 3.629432 3.641331 4.512311 4.161014 14 C 2.526107 2.970183 1.559189 2.168687 2.172192 15 H 3.441575 3.849890 2.168687 2.397546 2.564632 16 H 2.676585 2.725399 2.172192 2.564632 3.054713 6 7 8 9 10 6 C 0.000000 7 H 1.073557 0.000000 8 H 1.074031 1.824645 0.000000 9 C 3.497085 4.338299 3.398432 0.000000 10 H 4.005891 4.921447 3.629432 1.076892 0.000000 11 C 3.604759 4.180530 3.595095 1.315806 2.072405 12 H 4.180530 4.665666 3.971788 2.091759 2.416173 13 H 3.595095 3.971788 3.874749 2.091376 3.041197 14 C 3.432186 4.326966 3.641331 1.507806 2.197508 15 H 4.396830 5.340632 4.512311 2.134042 2.448818 16 H 3.698894 4.408221 4.161014 2.142495 3.061324 11 12 13 14 15 11 C 0.000000 12 H 1.073557 0.000000 13 H 1.074031 1.824645 0.000000 14 C 2.503935 3.485033 2.761638 0.000000 15 H 3.282580 4.170657 3.648622 1.085487 0.000000 16 H 2.665053 3.730602 2.498982 1.084241 1.752212 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): 5.0097529 2.6927282 1.9816572 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9627213562 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 0.000068 0.000000 Rot= 1.000000 0.000000 -0.000144 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690307202 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699248. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-02 4.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 7.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-05 5.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-10 2.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 1.29D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-15 8.43D-09. 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 0.000244249 -0.000238984 0.000104553 2 1 -0.000052283 -0.000040802 0.000048166 3 6 -0.000047014 -0.000261351 0.000129906 4 1 -0.000016261 -0.000030170 0.000035086 5 1 -0.000014338 -0.000039131 -0.000009588 6 6 0.001181942 0.000479305 0.000142839 7 1 0.000113130 0.000063918 0.000008812 8 1 0.000184535 0.000067217 -0.000040961 9 6 -0.000244248 -0.000238985 -0.000104553 10 1 0.000052283 -0.000040802 -0.000048166 11 6 -0.001181943 0.000479303 -0.000142839 12 1 -0.000113131 0.000063917 -0.000008812 13 1 -0.000184535 0.000067217 0.000040961 14 6 0.000047015 -0.000261351 -0.000129906 15 1 0.000016261 -0.000030170 -0.000035086 16 1 0.000014338 -0.000039131 0.000009588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181943 RMS 0.000283606 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 63 Maximum DWI gradient std dev = 0.049305770 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 9.42680 # 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 1.539095 -0.000332 -0.275481 2 1 0 1.892986 0.149179 -1.281595 3 6 0 0.720696 1.129330 0.296724 4 1 0 1.195492 2.077535 0.064500 5 1 0 0.662520 1.045312 1.376164 6 6 0 1.797163 -1.131740 0.344666 7 1 0 2.360770 -1.917624 -0.121376 8 1 0 1.450286 -1.321695 1.343349 9 6 0 -1.539095 -0.000335 0.275481 10 1 0 -1.892986 0.149175 1.281595 11 6 0 -1.797161 -1.131744 -0.344666 12 1 0 -2.360766 -1.917629 0.121376 13 1 0 -1.450283 -1.321698 -1.343349 14 6 0 -0.720699 1.129329 -0.296724 15 1 0 -1.195496 2.077533 -0.064500 16 1 0 -0.662522 1.045310 -1.376164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076967 0.000000 3 C 1.507758 2.196827 0.000000 4 H 2.133350 2.452963 1.085565 0.000000 5 H 2.142355 3.062806 1.084267 1.752143 0.000000 6 C 1.315775 2.072356 2.504700 3.277186 2.662885 7 H 2.091628 2.415907 3.485482 4.165780 3.729030 8 H 2.091530 3.041346 2.763196 3.640761 2.494869 9 C 3.127110 3.771740 2.526510 3.440934 2.674321 10 H 3.771740 4.572038 2.960070 3.839087 2.709726 11 C 3.523561 4.016937 3.444335 4.407138 3.708215 12 H 4.363764 4.932994 4.337063 5.348976 4.415175 13 H 3.438420 3.653045 3.662039 4.531772 4.178807 14 C 2.526510 2.960070 1.558781 2.168263 2.172304 15 H 3.440934 3.839087 2.168263 2.394466 2.567727 16 H 2.674321 2.709726 2.172304 2.567727 3.054676 6 7 8 9 10 6 C 0.000000 7 H 1.073527 0.000000 8 H 1.074140 1.824701 0.000000 9 C 3.523561 4.363764 3.438420 0.000000 10 H 4.016937 4.932994 3.653045 1.076967 0.000000 11 C 3.659828 4.237435 3.664886 1.315775 2.072356 12 H 4.237435 4.727772 4.046291 2.091628 2.415907 13 H 3.664886 4.046291 3.953688 2.091530 3.041346 14 C 3.444335 4.337063 3.662039 1.507758 2.196827 15 H 4.407138 5.348976 4.531772 2.133350 2.452963 16 H 3.708215 4.415175 4.178807 2.142355 3.062806 11 12 13 14 15 11 C 0.000000 12 H 1.073527 0.000000 13 H 1.074140 1.824701 0.000000 14 C 2.504700 3.485482 2.763196 0.000000 15 H 3.277186 4.165780 3.640761 1.085565 0.000000 16 H 2.662885 3.729030 2.494869 1.084267 1.752143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0465414 2.6475872 1.9649350 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6424990643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 0.000107 0.000000 Rot= 1.000000 0.000000 -0.000175 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690488256 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699206. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-02 4.49D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-03 7.37D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-06 5.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-10 2.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 1.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-15 8.38D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186214 -0.000300173 0.000089980 2 1 -0.000058827 -0.000059870 0.000069124 3 6 -0.000022076 -0.000205017 0.000060380 4 1 -0.000008574 -0.000020470 0.000015850 5 1 -0.000005757 -0.000024453 -0.000005122 6 6 0.000944558 0.000479960 0.000158213 7 1 0.000091794 0.000047816 0.000011038 8 1 0.000165595 0.000082208 -0.000064035 9 6 -0.000186213 -0.000300173 -0.000089980 10 1 0.000058827 -0.000059870 -0.000069124 11 6 -0.000944559 0.000479958 -0.000158213 12 1 -0.000091794 0.000047816 -0.000011038 13 1 -0.000165595 0.000082207 0.000064035 14 6 0.000022077 -0.000205017 -0.000060380 15 1 0.000008574 -0.000020470 -0.000015850 16 1 0.000005758 -0.000024453 0.000005123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944559 RMS 0.000240569 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 83 Maximum DWI gradient std dev = 0.070585019 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 9.74085 # 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 1.541570 -0.002778 -0.275814 2 1 0 1.878709 0.141166 -1.288558 3 6 0 0.720194 1.124165 0.297372 4 1 0 1.194266 2.073339 0.067228 5 1 0 0.661595 1.038258 1.376678 6 6 0 1.823598 -1.124434 0.351525 7 1 0 2.390185 -1.907652 -0.115324 8 1 0 1.494568 -1.308770 1.357399 9 6 0 -1.541570 -0.002781 0.275814 10 1 0 -1.878709 0.141162 1.288558 11 6 0 -1.823595 -1.124438 -0.351525 12 1 0 -2.390181 -1.907657 0.115324 13 1 0 -1.494565 -1.308773 -1.357399 14 6 0 -0.720196 1.124163 -0.297372 15 1 0 -1.194270 2.073337 -0.067228 16 1 0 -0.661597 1.038256 -1.376678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077048 0.000000 3 C 1.507713 2.196273 0.000000 4 H 2.132735 2.457623 1.085653 0.000000 5 H 2.142158 3.064249 1.084304 1.752082 0.000000 6 C 1.315753 2.072354 2.505320 3.271488 2.660531 7 H 2.091519 2.415728 3.485843 4.160750 3.727261 8 H 2.091701 3.041540 2.764504 3.632270 2.490533 9 C 3.132099 3.763813 2.527063 3.440723 2.673873 10 H 3.763813 4.556284 2.950092 3.829900 2.695495 11 C 3.547984 4.023288 3.456609 4.416856 3.720230 12 H 4.386367 4.938824 4.347357 5.357135 4.425242 13 H 3.477581 3.672335 3.682745 4.549512 4.199138 14 C 2.527063 2.950092 1.558347 2.167725 2.172365 15 H 3.440723 3.829900 2.167725 2.392317 2.569141 16 H 2.673873 2.695495 2.172365 2.569141 3.054801 6 7 8 9 10 6 C 0.000000 7 H 1.073499 0.000000 8 H 1.074255 1.824748 0.000000 9 C 3.547984 4.386367 3.477581 0.000000 10 H 4.023288 4.938824 3.672335 1.077048 0.000000 11 C 3.714337 4.292454 3.736925 1.315753 2.072354 12 H 4.292454 4.785927 4.122219 2.091519 2.415728 13 H 3.736925 4.122219 4.037951 2.091701 3.041540 14 C 3.456609 4.347357 3.682745 1.507713 2.196273 15 H 4.416856 5.357135 4.549512 2.132735 2.457623 16 H 3.720230 4.425242 4.199138 2.142158 3.064249 11 12 13 14 15 11 C 0.000000 12 H 1.073499 0.000000 13 H 1.074255 1.824748 0.000000 14 C 2.505320 3.485843 2.764504 0.000000 15 H 3.271488 4.160750 3.632270 1.085653 0.000000 16 H 2.660531 3.727261 2.490533 1.084304 1.752082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0835812 2.6048495 1.9491558 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3415499727 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 0.000148 0.000000 Rot= 1.000000 0.000000 -0.000207 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690640120 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699090. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-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= 1.10D-03 6.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-06 5.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-08 3.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-10 2.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.27D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-15 8.28D-09. 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 0.000144980 -0.000354516 0.000080253 2 1 -0.000066886 -0.000077884 0.000100299 3 6 -0.000004306 -0.000156652 0.000009248 4 1 -0.000003176 -0.000013272 0.000001723 5 1 0.000000541 -0.000013007 -0.000003077 6 6 0.000747637 0.000484456 0.000166293 7 1 0.000075035 0.000033519 0.000013064 8 1 0.000152843 0.000097356 -0.000097842 9 6 -0.000144979 -0.000354516 -0.000080253 10 1 0.000066886 -0.000077884 -0.000100298 11 6 -0.000747638 0.000484455 -0.000166293 12 1 -0.000075035 0.000033519 -0.000013064 13 1 -0.000152843 0.000097356 0.000097842 14 6 0.000004307 -0.000156652 -0.000009248 15 1 0.000003176 -0.000013272 -0.000001723 16 1 -0.000000541 -0.000013007 0.000003077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747638 RMS 0.000211089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 95 Maximum DWI gradient std dev = 0.103557014 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 10.05485 # 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 1.542782 -0.006393 -0.276516 2 1 0 1.861402 0.129120 -1.296481 3 6 0 0.720195 1.119574 0.296752 4 1 0 1.193764 2.068978 0.066053 5 1 0 0.662939 1.033907 1.376200 6 6 0 1.849146 -1.116615 0.359655 7 1 0 2.417307 -1.898647 -0.107210 8 1 0 1.539680 -1.292408 1.373363 9 6 0 -1.542782 -0.006396 0.276516 10 1 0 -1.861402 0.129117 1.296481 11 6 0 -1.849143 -1.116618 -0.359655 12 1 0 -2.417304 -1.898652 0.107210 13 1 0 -1.539677 -1.292411 -1.373363 14 6 0 -0.720197 1.119572 -0.296753 15 1 0 -1.193768 2.068975 -0.066053 16 1 0 -0.662941 1.033906 -1.376200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077132 0.000000 3 C 1.507676 2.195847 0.000000 4 H 2.132213 2.462780 1.085752 0.000000 5 H 2.141919 3.065645 1.084354 1.752036 0.000000 6 C 1.315737 2.072388 2.505798 3.265536 2.658044 7 H 2.091431 2.415623 3.486120 4.155613 3.725344 8 H 2.091875 3.041762 2.765556 3.623207 2.486046 9 C 3.134732 3.752486 2.527703 3.440953 2.675208 10 H 3.752486 4.536819 2.940257 3.822441 2.682778 11 C 3.569967 4.024631 3.468851 4.425894 3.734770 12 H 4.405697 4.938576 4.357695 5.365034 4.438258 13 H 3.515461 3.687005 3.703239 4.565365 4.221774 14 C 2.527703 2.940257 1.557876 2.167083 2.172366 15 H 3.440953 3.822441 2.167083 2.391185 2.568817 16 H 2.675208 2.682778 2.172366 2.568817 3.055104 6 7 8 9 10 6 C 0.000000 7 H 1.073474 0.000000 8 H 1.074373 1.824789 0.000000 9 C 3.569967 4.405697 3.515461 0.000000 10 H 4.024631 4.938576 3.687004 1.077132 0.000000 11 C 3.767592 4.344871 3.810299 1.315737 2.072388 12 H 4.344871 4.839364 4.198618 2.091431 2.415623 13 H 3.810299 4.198618 4.126372 2.091875 3.041762 14 C 3.468851 4.357695 3.703239 1.507676 2.195847 15 H 4.425894 5.365034 4.565365 2.132213 2.462780 16 H 3.734770 4.438258 4.221774 2.141919 3.065645 11 12 13 14 15 11 C 0.000000 12 H 1.073474 0.000000 13 H 1.074373 1.824789 0.000000 14 C 2.505798 3.486120 2.765556 0.000000 15 H 3.265536 4.155613 3.623207 1.085752 0.000000 16 H 2.658044 3.725344 2.486046 1.084354 1.752036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1204025 2.5650167 1.9345189 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0643848553 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 0.000188 0.000000 Rot= 1.000000 0.000000 -0.000237 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690770399 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 4.51D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 6.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-06 4.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-10 2.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 1.27D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-15 8.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.000119694 -0.000397043 0.000074200 2 1 -0.000075097 -0.000093131 0.000138975 3 6 0.000007702 -0.000116507 -0.000025234 4 1 -0.000000959 -0.000010146 -0.000007375 5 1 0.000005219 -0.000004799 -0.000005073 6 6 0.000591019 0.000488414 0.000168428 7 1 0.000061737 0.000022357 0.000015881 8 1 0.000144656 0.000110855 -0.000139237 9 6 -0.000119694 -0.000397043 -0.000074200 10 1 0.000075098 -0.000093131 -0.000138975 11 6 -0.000591020 0.000488413 -0.000168428 12 1 -0.000061737 0.000022357 -0.000015881 13 1 -0.000144656 0.000110854 0.000139237 14 6 -0.000007702 -0.000116507 0.000025234 15 1 0.000000959 -0.000010145 0.000007375 16 1 -0.000005219 -0.000004799 0.000005073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591020 RMS 0.000193541 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 = 0.000000234 at pt 15 Maximum DWI gradient std dev = 0.146706828 at pt 283 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 10.36888 # 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 1.542789 -0.011074 -0.277454 2 1 0 1.841416 0.113399 -1.304931 3 6 0 0.720630 1.115566 0.295030 4 1 0 1.193942 2.064503 0.061387 5 1 0 0.666243 1.032100 1.374858 6 6 0 1.873626 -1.108385 0.368752 7 1 0 2.442058 -1.890617 -0.097400 8 1 0 1.585135 -1.272975 1.390613 9 6 0 -1.542789 -0.011077 0.277454 10 1 0 -1.841416 0.113396 1.304931 11 6 0 -1.873624 -1.108388 -0.368752 12 1 0 -2.442055 -1.890622 0.097400 13 1 0 -1.585132 -1.272978 -1.390613 14 6 0 -0.720632 1.115565 -0.295030 15 1 0 -1.193946 2.064501 -0.061387 16 1 0 -0.666245 1.032099 -1.374858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077209 0.000000 3 C 1.507648 2.195534 0.000000 4 H 2.131790 2.468370 1.085861 0.000000 5 H 2.141654 3.066971 1.084414 1.752007 0.000000 6 C 1.315723 2.072440 2.506151 3.259396 2.655504 7 H 2.091360 2.415571 3.486324 4.150420 3.723351 8 H 2.092040 3.041984 2.766370 3.613673 2.481529 9 C 3.135077 3.737950 2.528378 3.441571 2.678122 10 H 3.737950 4.513825 2.930584 3.816623 2.671565 11 C 3.589472 4.021283 3.480910 4.434210 3.751372 12 H 4.421786 4.932621 4.367928 5.372595 4.453731 13 H 3.551818 3.697380 3.723315 4.579338 4.246164 14 C 2.528378 2.930584 1.557371 2.166358 2.172306 15 H 3.441571 3.816623 2.166358 2.391041 2.566896 16 H 2.678122 2.671565 2.172306 2.566896 3.055563 6 7 8 9 10 6 C 0.000000 7 H 1.073453 0.000000 8 H 1.074484 1.824824 0.000000 9 C 3.589472 4.421786 3.551818 0.000000 10 H 4.021283 4.932621 3.697380 1.077209 0.000000 11 C 3.819136 4.394386 3.884002 1.315723 2.072440 12 H 4.394386 4.887996 4.274593 2.091360 2.415571 13 H 3.884002 4.274593 4.217323 2.092040 3.041984 14 C 3.480910 4.367928 3.723315 1.507648 2.195534 15 H 4.434210 5.372595 4.579338 2.131790 2.468370 16 H 3.751372 4.453731 4.246164 2.141654 3.066971 11 12 13 14 15 11 C 0.000000 12 H 1.073453 0.000000 13 H 1.074484 1.824824 0.000000 14 C 2.506151 3.486324 2.766370 0.000000 15 H 3.259396 4.150420 3.613673 1.085861 0.000000 16 H 2.655504 3.723351 2.481529 1.084414 1.752007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1568546 2.5282301 1.9210554 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8126840160 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 0.000223 0.000000 Rot= 1.000000 0.000000 -0.000262 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690885224 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 4.51D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.44D-04 6.12D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-06 4.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-08 3.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.26D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-15 8.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106704 -0.000424916 0.000070859 2 1 -0.000081584 -0.000103982 0.000179209 3 6 0.000015547 -0.000084623 -0.000046186 4 1 -0.000001634 -0.000011053 -0.000012226 5 1 0.000008735 0.000000545 -0.000010702 6 6 0.000471595 0.000488366 0.000165981 7 1 0.000050990 0.000014917 0.000019616 8 1 0.000138560 0.000120747 -0.000181832 9 6 -0.000106703 -0.000424916 -0.000070859 10 1 0.000081584 -0.000103982 -0.000179209 11 6 -0.000471596 0.000488365 -0.000165981 12 1 -0.000050990 0.000014917 -0.000019616 13 1 -0.000138560 0.000120747 0.000181832 14 6 -0.000015547 -0.000084624 0.000046186 15 1 0.000001634 -0.000011053 0.000012226 16 1 -0.000008735 0.000000545 0.000010702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488366 RMS 0.000184283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000313 at pt 17 Maximum DWI gradient std dev = 0.193879235 at pt 279 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 10.68300 # 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 1.541780 -0.016637 -0.278469 2 1 0 1.819309 0.094630 -1.313417 3 6 0 0.721392 1.112061 0.292452 4 1 0 1.194664 2.059932 0.053928 5 1 0 0.671055 1.032417 1.372831 6 6 0 1.897062 -1.099831 0.378462 7 1 0 2.464692 -1.883419 -0.086351 8 1 0 1.630585 -1.251016 1.408442 9 6 0 -1.541780 -0.016640 0.278469 10 1 0 -1.819310 0.094627 1.313417 11 6 0 -1.897059 -1.099835 -0.378462 12 1 0 -2.464688 -1.883424 0.086351 13 1 0 -1.630582 -1.251019 -1.408442 14 6 0 -0.721394 1.112059 -0.292452 15 1 0 -1.194668 2.059930 -0.053928 16 1 0 -0.671057 1.032415 -1.372831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077274 0.000000 3 C 1.507629 2.195314 0.000000 4 H 2.131460 2.474313 1.085975 0.000000 5 H 2.141371 3.068201 1.084479 1.751987 0.000000 6 C 1.315710 2.072495 2.506404 3.253120 2.652988 7 H 2.091303 2.415551 3.486472 4.145198 3.721350 8 H 2.092187 3.042186 2.766983 3.603764 2.477101 9 C 3.133451 3.720672 2.529052 3.442484 2.682309 10 H 3.720672 4.487739 2.921079 3.812187 2.661746 11 C 3.606789 4.014011 3.492691 4.441829 3.769447 12 H 4.435061 4.921857 4.377957 5.379774 4.471022 13 H 3.586700 3.704262 3.742856 4.591617 4.271662 14 C 2.529052 2.921079 1.556838 2.165576 2.172193 15 H 3.442484 3.812187 2.165576 2.391764 2.563658 16 H 2.682309 2.661746 2.172193 2.563658 3.056128 6 7 8 9 10 6 C 0.000000 7 H 1.073436 0.000000 8 H 1.074582 1.824849 0.000000 9 C 3.606789 4.435061 3.586700 0.000000 10 H 4.014011 4.921857 3.704262 1.077274 0.000000 11 C 3.868887 4.441194 3.957292 1.315710 2.072495 12 H 4.441194 4.932404 4.349612 2.091303 2.415551 13 H 3.957292 4.349612 4.309298 2.092187 3.042186 14 C 3.492691 4.377957 3.742856 1.507629 2.195314 15 H 4.441829 5.379774 4.591617 2.131460 2.474313 16 H 3.769447 4.471022 4.271662 2.141371 3.068201 11 12 13 14 15 11 C 0.000000 12 H 1.073436 0.000000 13 H 1.074582 1.824849 0.000000 14 C 2.506404 3.486472 2.766983 0.000000 15 H 3.253120 4.145198 3.603764 1.085975 0.000000 16 H 2.652988 3.721350 2.477101 1.084479 1.751987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1931679 2.4942416 1.9086267 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5849220891 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 0.000250 0.000000 Rot= 1.000000 0.000000 -0.000279 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690988955 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 4.52D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-04 5.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.32D-06 4.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-08 3.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.30D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-15 8.14D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 0.000101739 -0.000439337 0.000069815 2 1 -0.000084971 -0.000109922 0.000215472 3 6 0.000020484 -0.000060610 -0.000057386 4 1 -0.000003976 -0.000014455 -0.000014086 5 1 0.000011266 0.000003685 -0.000017963 6 6 0.000383047 0.000483792 0.000159890 7 1 0.000042370 0.000010709 0.000023614 8 1 0.000132429 0.000126138 -0.000219889 9 6 -0.000101738 -0.000439337 -0.000069815 10 1 0.000084972 -0.000109922 -0.000215472 11 6 -0.000383048 0.000483791 -0.000159890 12 1 -0.000042370 0.000010709 -0.000023614 13 1 -0.000132430 0.000126138 0.000219889 14 6 -0.000020484 -0.000060610 0.000057386 15 1 0.000003976 -0.000014455 0.000014086 16 1 -0.000011266 0.000003685 0.000017963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483792 RMS 0.000179450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000368 at pt 21 Maximum DWI gradient std dev = 0.238447764 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 10.99721 # 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 1.539991 -0.022889 -0.279415 2 1 0 1.795655 0.073476 -1.321517 3 6 0 0.722375 1.108932 0.289274 4 1 0 1.195772 2.055256 0.044421 5 1 0 0.676916 1.034352 1.370296 6 6 0 1.919615 -1.091008 0.388473 7 1 0 2.485643 -1.876831 -0.074481 8 1 0 1.675865 -1.227064 1.426248 9 6 0 -1.539991 -0.022892 0.279415 10 1 0 -1.795655 0.073472 1.321517 11 6 0 -1.919612 -1.091012 -0.388473 12 1 0 -2.485639 -1.876836 0.074481 13 1 0 -1.675862 -1.227067 -1.426248 14 6 0 -0.722377 1.108930 -0.289274 15 1 0 -1.195776 2.055253 -0.044421 16 1 0 -0.676918 1.034350 -1.370296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077324 0.000000 3 C 1.507621 2.195164 0.000000 4 H 2.131207 2.480544 1.086088 0.000000 5 H 2.141075 3.069318 1.084544 1.751971 0.000000 6 C 1.315700 2.072548 2.506583 3.246737 2.650553 7 H 2.091258 2.415550 3.486576 4.139953 3.719390 8 H 2.092316 3.042362 2.767441 3.593544 2.472859 9 C 3.130268 3.701189 2.529707 3.443591 2.687463 10 H 3.701189 4.459051 2.911731 3.808816 2.653163 11 C 3.622379 4.003725 3.504168 4.448822 3.788456 12 H 4.446128 4.907342 4.387744 5.386561 4.489533 13 H 3.620357 3.708614 3.761841 4.602477 4.297702 14 C 2.529707 2.911731 1.556286 2.164759 2.172039 15 H 3.443591 3.808816 2.164759 2.393198 2.559421 16 H 2.687463 2.653163 2.172039 2.559421 3.056748 6 7 8 9 10 6 C 0.000000 7 H 1.073421 0.000000 8 H 1.074664 1.824863 0.000000 9 C 3.622379 4.446128 3.620357 0.000000 10 H 4.003725 4.907342 3.708614 1.077324 0.000000 11 C 3.917054 4.485797 4.029787 1.315700 2.072548 12 H 4.485797 4.973514 4.423528 2.091258 2.415550 13 H 4.029787 4.423528 4.401229 2.092316 3.042362 14 C 3.504168 4.387744 3.761841 1.507621 2.195164 15 H 4.448822 5.386561 4.602477 2.131207 2.480544 16 H 3.788456 4.489533 4.297702 2.141075 3.069318 11 12 13 14 15 11 C 0.000000 12 H 1.073421 0.000000 13 H 1.074664 1.824863 0.000000 14 C 2.506583 3.486576 2.767441 0.000000 15 H 3.246737 4.139953 3.593544 1.086088 0.000000 16 H 2.650553 3.719390 2.472859 1.084544 1.751971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.2298163 2.4625818 1.8970032 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3775731525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 0.000271 0.000000 Rot= 1.000000 0.000000 -0.000289 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691084395 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 4.53D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-04 5.20D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.36D-06 4.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.37D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-15 8.24D-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 0.000101588 -0.000444016 0.000070842 2 1 -0.000084946 -0.000111566 0.000245221 3 6 0.000023359 -0.000043376 -0.000062238 4 1 -0.000006748 -0.000018600 -0.000014160 5 1 0.000012899 0.000005315 -0.000024909 6 6 0.000317409 0.000476169 0.000150826 7 1 0.000035651 0.000008693 0.000027145 8 1 0.000125182 0.000127382 -0.000250903 9 6 -0.000101588 -0.000444016 -0.000070842 10 1 0.000084947 -0.000111566 -0.000245221 11 6 -0.000317410 0.000476168 -0.000150826 12 1 -0.000035651 0.000008693 -0.000027145 13 1 -0.000125182 0.000127382 0.000250903 14 6 -0.000023359 -0.000043376 0.000062238 15 1 0.000006748 -0.000018600 0.000014160 16 1 -0.000012899 0.000005315 0.000024909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476169 RMS 0.000176442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000413 at pt 23 Maximum DWI gradient std dev = 0.277100615 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 11.31147 # 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 1.537638 -0.029669 -0.280179 2 1 0 1.770927 0.050490 -1.328917 3 6 0 0.723492 1.106054 0.285707 4 1 0 1.197129 2.050451 0.033495 5 1 0 0.683450 1.037453 1.367401 6 6 0 1.941492 -1.081941 0.398556 7 1 0 2.505364 -1.870635 -0.062110 8 1 0 1.720934 -1.201545 1.443590 9 6 0 -1.537638 -0.029672 0.280179 10 1 0 -1.770927 0.050486 1.328917 11 6 0 -1.941490 -1.081945 -0.398556 12 1 0 -2.505360 -1.870640 0.062110 13 1 0 -1.720932 -1.201548 -1.443590 14 6 0 -0.723494 1.106053 -0.285707 15 1 0 -1.197133 2.050449 -0.033496 16 1 0 -0.683452 1.037452 -1.367401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077358 0.000000 3 C 1.507623 2.195073 0.000000 4 H 2.131018 2.487018 1.086199 0.000000 5 H 2.140772 3.070315 1.084606 1.751951 0.000000 6 C 1.315696 2.072597 2.506708 3.240251 2.648238 7 H 2.091220 2.415558 3.486649 4.134675 3.717506 8 H 2.092432 3.042513 2.767778 3.583045 2.468864 9 C 3.125913 3.679976 2.530339 3.444810 2.693333 10 H 3.679976 4.428184 2.902523 3.806223 2.645666 11 C 3.636707 3.991243 3.515350 4.455278 3.807987 12 H 4.455578 4.890023 4.397294 5.392977 4.508803 13 H 3.653095 3.711310 3.780305 4.612197 4.323869 14 C 2.530339 2.902523 1.555726 2.163925 2.171857 15 H 3.444810 3.806223 2.163925 2.395199 2.554459 16 H 2.693333 2.645666 2.171857 2.554459 3.057378 6 7 8 9 10 6 C 0.000000 7 H 1.073407 0.000000 8 H 1.074732 1.824869 0.000000 9 C 3.636707 4.455578 3.653095 0.000000 10 H 3.991243 4.890023 3.711310 1.077358 0.000000 11 C 3.963955 4.528768 4.101360 1.315696 2.072597 12 H 4.528768 5.012263 4.496414 2.091220 2.415558 13 H 4.101360 4.496414 4.492466 2.092432 3.042513 14 C 3.515350 4.397294 3.780305 1.507623 2.195073 15 H 4.455278 5.392977 4.612197 2.131018 2.487018 16 H 3.807987 4.508803 4.323869 2.140772 3.070315 11 12 13 14 15 11 C 0.000000 12 H 1.073407 0.000000 13 H 1.074732 1.824869 0.000000 14 C 2.506708 3.486649 2.767778 0.000000 15 H 3.240251 4.134675 3.583045 1.086199 0.000000 16 H 2.648238 3.717506 2.468864 1.084606 1.751951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.2673347 2.4327535 1.8859492 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1866585477 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 0.000286 0.000000 Rot= 1.000000 0.000000 -0.000295 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691173198 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 4.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-04 5.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.41D-06 3.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.45D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-15 8.31D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 0.000104361 -0.000442586 0.000073588 2 1 -0.000081950 -0.000109957 0.000268529 3 6 0.000024760 -0.000031350 -0.000063181 4 1 -0.000009244 -0.000022413 -0.000013269 5 1 0.000013756 0.000005980 -0.000030561 6 6 0.000267039 0.000467007 0.000139334 7 1 0.000030521 0.000007922 0.000029836 8 1 0.000116568 0.000125396 -0.000275099 9 6 -0.000104360 -0.000442586 -0.000073588 10 1 0.000081950 -0.000109957 -0.000268529 11 6 -0.000267040 0.000467007 -0.000139334 12 1 -0.000030521 0.000007922 -0.000029836 13 1 -0.000116568 0.000125396 0.000275099 14 6 -0.000024760 -0.000031350 0.000063181 15 1 0.000009244 -0.000022413 0.000013269 16 1 -0.000013756 0.000005980 0.000030561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467007 RMS 0.000173962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000449 at pt 23 Maximum DWI gradient std dev = 0.309902382 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.62577 # 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 1.534895 -0.036858 -0.280681 2 1 0 1.745480 0.026084 -1.335405 3 6 0 0.724681 1.103325 0.281904 4 1 0 1.198631 2.045495 0.021622 5 1 0 0.690384 1.041372 1.364254 6 6 0 1.962881 -1.072639 0.408556 7 1 0 2.524231 -1.864651 -0.049456 8 1 0 1.765802 -1.174763 1.460173 9 6 0 -1.534895 -0.036861 0.280681 10 1 0 -1.745480 0.026081 1.335405 11 6 0 -1.962879 -1.072643 -0.408556 12 1 0 -2.524227 -1.864656 0.049456 13 1 0 -1.765799 -1.174767 -1.460173 14 6 0 -0.724683 1.103324 -0.281904 15 1 0 -1.198635 2.045492 -0.021622 16 1 0 -0.690386 1.041370 -1.364254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 C 1.507636 2.195032 0.000000 4 H 2.130880 2.493709 1.086305 0.000000 5 H 2.140465 3.071188 1.084664 1.751925 0.000000 6 C 1.315699 2.072645 2.506791 3.233660 2.646063 7 H 2.091191 2.415574 3.486699 4.129347 3.715716 8 H 2.092539 3.042647 2.768021 3.572278 2.465153 9 C 3.120696 3.657398 2.530951 3.446082 2.699738 10 H 3.657398 4.395455 2.893444 3.804189 2.639144 11 C 3.650154 3.977207 3.526266 4.461276 3.827756 12 H 4.463890 4.870641 4.406626 5.399049 4.528512 13 H 3.685190 3.713044 3.798293 4.621001 4.349884 14 C 2.530951 2.893444 1.555164 2.163089 2.171656 15 H 3.446082 3.804189 2.163089 2.397657 2.548981 16 H 2.699738 2.639144 2.171656 2.548981 3.057987 6 7 8 9 10 6 C 0.000000 7 H 1.073393 0.000000 8 H 1.074787 1.824867 0.000000 9 C 3.650154 4.463890 3.685190 0.000000 10 H 3.977207 4.870641 3.713044 1.077381 0.000000 11 C 4.009895 4.570600 4.172006 1.315699 2.072645 12 H 4.570600 5.049427 4.568416 2.091191 2.415574 13 H 4.172006 4.568416 4.582644 2.092539 3.042647 14 C 3.526266 4.406626 3.798293 1.507636 2.195032 15 H 4.461276 5.399049 4.621001 2.130880 2.493709 16 H 3.827756 4.528512 4.349884 2.140465 3.071188 11 12 13 14 15 11 C 0.000000 12 H 1.073393 0.000000 13 H 1.074787 1.824867 0.000000 14 C 2.506791 3.486699 2.768021 0.000000 15 H 3.233660 4.129347 3.572278 1.086305 0.000000 16 H 2.646063 3.715716 2.465153 1.084664 1.751925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3062049 2.4043394 1.8752686 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0086976290 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 0.000298 0.000000 Rot= 1.000000 0.000000 -0.000297 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691256210 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 4.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-04 5.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.46D-06 4.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.52D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-15 8.35D-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 0.000109095 -0.000437376 0.000077558 2 1 -0.000076635 -0.000105999 0.000286598 3 6 0.000025098 -0.000022934 -0.000061670 4 1 -0.000011238 -0.000025494 -0.000011856 5 1 0.000013993 0.000006034 -0.000034753 6 6 0.000225697 0.000456955 0.000125791 7 1 0.000026566 0.000007773 0.000031634 8 1 0.000106674 0.000121042 -0.000293839 9 6 -0.000109095 -0.000437377 -0.000077558 10 1 0.000076636 -0.000105999 -0.000286598 11 6 -0.000225698 0.000456954 -0.000125791 12 1 -0.000026566 0.000007773 -0.000031634 13 1 -0.000106675 0.000121042 0.000293839 14 6 -0.000025098 -0.000022934 0.000061670 15 1 0.000011238 -0.000025494 0.000011856 16 1 -0.000013993 0.000006034 0.000034753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456955 RMS 0.000171451 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000480 at pt 23 Maximum DWI gradient std dev = 0.338661746 at pt 267 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 11.94007 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531890 -0.044371 -0.280869 2 1 0 1.719575 0.000552 -1.340837 3 6 0 0.725900 1.100669 0.277974 4 1 0 1.200207 2.040368 0.009131 5 1 0 0.697527 1.045855 1.360934 6 6 0 1.983924 -1.063104 0.418372 7 1 0 2.542530 -1.858746 -0.036663 8 1 0 1.810486 -1.146931 1.475803 9 6 0 -1.531890 -0.044374 0.280869 10 1 0 -1.719575 0.000549 1.340837 11 6 0 -1.983922 -1.063108 -0.418372 12 1 0 -2.542526 -1.858751 0.036663 13 1 0 -1.810484 -1.146935 -1.475803 14 6 0 -0.725902 1.100667 -0.277974 15 1 0 -1.200211 2.040365 -0.009131 16 1 0 -0.697529 1.045853 -1.360934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.507661 2.195039 0.000000 4 H 2.130786 2.500601 1.086406 0.000000 5 H 2.140156 3.071938 1.084718 1.751889 0.000000 6 C 1.315709 2.072694 2.506840 3.226953 2.644040 7 H 2.091169 2.415598 3.486729 4.123956 3.714030 8 H 2.092642 3.042769 2.768181 3.561242 2.461744 9 C 3.114851 3.633726 2.531550 3.447368 2.706555 10 H 3.633726 4.361092 2.884491 3.802556 2.633524 11 C 3.663013 3.962095 3.536942 4.466878 3.847573 12 H 4.471428 4.849744 4.415768 5.404807 4.548448 13 H 3.716850 3.714331 3.815848 4.629059 4.375559 14 C 2.531550 2.884491 1.554607 2.162259 2.171445 15 H 3.447368 3.802556 2.162259 2.400488 2.543136 16 H 2.706555 2.633524 2.171445 2.543136 3.058553 6 7 8 9 10 6 C 0.000000 7 H 1.073380 0.000000 8 H 1.074834 1.824862 0.000000 9 C 3.663013 4.471428 3.716850 0.000000 10 H 3.962095 4.849744 3.714331 1.077393 0.000000 11 C 4.055113 4.611671 4.241752 1.315709 2.072694 12 H 4.611671 5.085585 4.639669 2.091169 2.415598 13 H 4.241752 4.639669 4.671552 2.092642 3.042769 14 C 3.536942 4.415768 3.815848 1.507661 2.195039 15 H 4.466878 5.404807 4.629059 2.130786 2.500601 16 H 3.847573 4.548448 4.375559 2.140156 3.071938 11 12 13 14 15 11 C 0.000000 12 H 1.073380 0.000000 13 H 1.074834 1.824862 0.000000 14 C 2.506840 3.486729 2.768181 0.000000 15 H 3.226953 4.123956 3.561242 1.086406 0.000000 16 H 2.644040 3.714030 2.461744 1.084718 1.751889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3468215 2.3770264 1.8648141 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8409757283 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 0.000308 0.000000 Rot= 1.000000 0.000000 -0.000298 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691333692 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 4.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-04 5.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.50D-06 4.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.60D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-15 8.49D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115371 -0.000429446 0.000082224 2 1 -0.000069540 -0.000100282 0.000300698 3 6 0.000024642 -0.000016811 -0.000058439 4 1 -0.000012745 -0.000027802 -0.000010110 5 1 0.000013745 0.000005680 -0.000037671 6 6 0.000188695 0.000445873 0.000110355 7 1 0.000023369 0.000007890 0.000032617 8 1 0.000095614 0.000114898 -0.000308531 9 6 -0.000115370 -0.000429446 -0.000082225 10 1 0.000069541 -0.000100282 -0.000300698 11 6 -0.000188696 0.000445873 -0.000110355 12 1 -0.000023369 0.000007890 -0.000032617 13 1 -0.000095614 0.000114898 0.000308532 14 6 -0.000024642 -0.000016811 0.000058440 15 1 0.000012745 -0.000027801 0.000010110 16 1 -0.000013745 0.000005680 0.000037671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445873 RMS 0.000168645 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000450 at pt 46 Maximum DWI gradient std dev = 0.365913697 at pt 353 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.25439 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.528719 -0.052148 -0.280705 2 1 0 1.693406 -0.025896 -1.345117 3 6 0 0.727119 1.098026 0.273991 4 1 0 1.201808 2.035055 -0.003742 5 1 0 0.704746 1.050720 1.357495 6 6 0 2.004727 -1.053336 0.427939 7 1 0 2.560472 -1.852822 -0.023823 8 1 0 1.854996 -1.118199 1.490353 9 6 0 -1.528719 -0.052151 0.280705 10 1 0 -1.693406 -0.025899 1.345117 11 6 0 -2.004725 -1.053340 -0.427939 12 1 0 -2.560468 -1.852827 0.023823 13 1 0 -1.854994 -1.118203 -1.490353 14 6 0 -0.727121 1.098025 -0.273991 15 1 0 -1.201812 2.035053 0.003742 16 1 0 -0.704748 1.050718 -1.357495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.507697 2.195091 0.000000 4 H 2.130726 2.507683 1.086503 0.000000 5 H 2.139848 3.072566 1.084767 1.751842 0.000000 6 C 1.315727 2.072747 2.506859 3.220122 2.642173 7 H 2.091155 2.415632 3.486744 4.118489 3.712453 8 H 2.092742 3.042882 2.768266 3.549927 2.458645 9 C 3.108553 3.609166 2.532144 3.448640 2.713700 10 H 3.609166 4.325258 2.875667 3.801213 2.628763 11 C 3.675498 3.946269 3.547401 4.472134 3.867309 12 H 4.478463 4.827745 4.424742 5.410278 4.568467 13 H 3.748230 3.715558 3.833000 4.636495 4.400765 14 C 2.532144 2.875667 1.554059 2.161441 2.171228 15 H 3.448640 3.801213 2.161441 2.403632 2.537031 16 H 2.713700 2.628763 2.171228 2.537031 3.059060 6 7 8 9 10 6 C 0.000000 7 H 1.073368 0.000000 8 H 1.074873 1.824855 0.000000 9 C 3.675498 4.478463 3.748230 0.000000 10 H 3.946269 4.827745 3.715558 1.077397 0.000000 11 C 4.099785 4.652258 4.310626 1.315727 2.072747 12 H 4.652258 5.121161 4.710277 2.091155 2.415632 13 H 4.310626 4.710277 4.759058 2.092742 3.042882 14 C 3.547401 4.424742 3.833000 1.507697 2.195091 15 H 4.472134 5.410278 4.636495 2.130726 2.507683 16 H 3.867309 4.568467 4.400765 2.139848 3.072566 11 12 13 14 15 11 C 0.000000 12 H 1.073368 0.000000 13 H 1.074873 1.824855 0.000000 14 C 2.506859 3.486744 2.768266 0.000000 15 H 3.220122 4.118489 3.549927 1.086503 0.000000 16 H 2.642173 3.712453 2.458645 1.084767 1.751842 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3895041 2.3505858 1.8544779 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6814239967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 0.000316 0.000000 Rot= 1.000000 0.000000 -0.000297 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691405439 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 4.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.09D-04 5.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.55D-06 4.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-08 3.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-10 2.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.63D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-15 8.46D-09. 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 0.000123061 -0.000419028 0.000087103 2 1 -0.000061008 -0.000093115 0.000311731 3 6 0.000023543 -0.000012015 -0.000053777 4 1 -0.000013844 -0.000029393 -0.000008086 5 1 0.000013100 0.000005021 -0.000039547 6 6 0.000152612 0.000433189 0.000092983 7 1 0.000020586 0.000008077 0.000032863 8 1 0.000083421 0.000107265 -0.000320192 9 6 -0.000123060 -0.000419028 -0.000087103 10 1 0.000061008 -0.000093115 -0.000311731 11 6 -0.000152613 0.000433188 -0.000092983 12 1 -0.000020586 0.000008077 -0.000032863 13 1 -0.000083421 0.000107265 0.000320192 14 6 -0.000023543 -0.000012016 0.000053777 15 1 0.000013844 -0.000029393 0.000008086 16 1 -0.000013100 0.000005021 0.000039547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433189 RMS 0.000165391 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000526 at pt 19 Maximum DWI gradient std dev = 0.394375645 at pt 350 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.56870 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525461 -0.060142 -0.280166 2 1 0 1.667139 -0.053090 -1.348179 3 6 0 0.728319 1.095353 0.270014 4 1 0 1.203398 2.029545 -0.016816 5 1 0 0.711943 1.055825 1.353981 6 6 0 2.025373 -1.043336 0.437207 7 1 0 2.578222 -1.846801 -0.011005 8 1 0 1.899331 -1.088684 1.503734 9 6 0 -1.525461 -0.060145 0.280166 10 1 0 -1.667139 -0.053093 1.348179 11 6 0 -2.025371 -1.043340 -0.437207 12 1 0 -2.578218 -1.846806 0.011005 13 1 0 -1.899329 -1.088688 -1.503734 14 6 0 -0.728321 1.095352 -0.270014 15 1 0 -1.203402 2.029542 0.016816 16 1 0 -0.711945 1.055823 -1.353982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.507748 2.195189 0.000000 4 H 2.130697 2.514946 1.086594 0.000000 5 H 2.139540 3.073071 1.084811 1.751783 0.000000 6 C 1.315753 2.072805 2.506849 3.213156 2.640464 7 H 2.091149 2.415679 3.486744 4.112934 3.710987 8 H 2.092840 3.042988 2.768276 3.538325 2.455857 9 C 3.101951 3.583888 2.532746 3.449880 2.721110 10 H 3.583888 4.288095 2.866982 3.800076 2.624835 11 C 3.687784 3.930024 3.557664 4.477086 3.886866 12 H 4.485213 4.804982 4.433573 5.415486 4.588464 13 H 3.779446 3.717036 3.849773 4.643406 4.425405 14 C 2.532746 2.866982 1.553522 2.160640 2.171010 15 H 3.449880 3.800076 2.160640 2.407035 2.530748 16 H 2.721110 2.624835 2.171010 2.530748 3.059496 6 7 8 9 10 6 C 0.000000 7 H 1.073356 0.000000 8 H 1.074906 1.824848 0.000000 9 C 3.687784 4.485213 3.779446 0.000000 10 H 3.930024 4.804982 3.717036 1.077392 0.000000 11 C 4.144047 4.692575 4.378652 1.315753 2.072805 12 H 4.692575 5.156487 4.780318 2.091149 2.415679 13 H 4.378652 4.780318 4.845068 2.092840 3.042988 14 C 3.557664 4.433573 3.849773 1.507748 2.195189 15 H 4.477086 5.415486 4.643406 2.130697 2.514946 16 H 3.886866 4.588464 4.425405 2.139540 3.073071 11 12 13 14 15 11 C 0.000000 12 H 1.073356 0.000000 13 H 1.074906 1.824848 0.000000 14 C 2.506849 3.486744 2.768276 0.000000 15 H 3.213156 4.112934 3.538325 1.086594 0.000000 16 H 2.640464 3.710987 2.455857 1.084811 1.751783 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4345273 2.3248419 1.8441769 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5283698678 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 0.000323 0.000000 Rot= 1.000000 0.000000 -0.000294 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691470861 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 4.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-04 5.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.60D-06 4.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-08 3.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-10 2.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.63D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-15 8.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 0.000132174 -0.000405929 0.000091773 2 1 -0.000051220 -0.000084633 0.000320133 3 6 0.000021871 -0.000007876 -0.000047733 4 1 -0.000014600 -0.000030303 -0.000005788 5 1 0.000012104 0.000004111 -0.000040527 6 6 0.000114940 0.000418161 0.000073510 7 1 0.000017954 0.000008208 0.000032392 8 1 0.000070059 0.000098261 -0.000329352 9 6 -0.000132173 -0.000405929 -0.000091774 10 1 0.000051220 -0.000084633 -0.000320133 11 6 -0.000114941 0.000418161 -0.000073510 12 1 -0.000017954 0.000008208 -0.000032392 13 1 -0.000070059 0.000098261 0.000329352 14 6 -0.000021871 -0.000007876 0.000047733 15 1 0.000014600 -0.000030303 0.000005788 16 1 -0.000012104 0.000004111 0.000040527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418161 RMS 0.000161591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 17 Maximum DWI gradient std dev = 0.427180144 at pt 348 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.88301 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522192 -0.068309 -0.279233 2 1 0 1.640930 -0.080880 -1.349976 3 6 0 0.729482 1.092608 0.266093 4 1 0 1.204949 2.023829 -0.029931 5 1 0 0.719027 1.061042 1.350435 6 6 0 2.045933 -1.033102 0.446140 7 1 0 2.595930 -1.840613 0.001733 8 1 0 1.943482 -1.058493 1.515880 9 6 0 -1.522192 -0.068312 0.279233 10 1 0 -1.640929 -0.080883 1.349976 11 6 0 -2.045931 -1.033106 -0.446140 12 1 0 -2.595927 -1.840618 -0.001733 13 1 0 -1.943480 -1.058497 -1.515880 14 6 0 -0.729484 1.092606 -0.266093 15 1 0 -1.204953 2.023827 0.029930 16 1 0 -0.719029 1.061040 -1.350435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.507812 2.195333 0.000000 4 H 2.130689 2.522380 1.086679 0.000000 5 H 2.139234 3.073452 1.084851 1.751710 0.000000 6 C 1.315787 2.072869 2.506811 3.206045 2.638914 7 H 2.091152 2.415741 3.486732 4.107280 3.709631 8 H 2.092935 3.043090 2.768212 3.526425 2.453384 9 C 3.095183 3.558064 2.533366 3.451077 2.728731 10 H 3.558064 4.249746 2.858450 3.799076 2.621714 11 C 3.700026 3.913642 3.567752 4.481774 3.906165 12 H 4.491880 4.781777 4.442284 5.420461 4.608352 13 H 3.810598 3.719039 3.866188 4.649880 4.449398 14 C 2.533366 2.858450 1.552999 2.159856 2.170793 15 H 3.451077 3.799076 2.159856 2.410644 2.524358 16 H 2.728731 2.621714 2.170793 2.524358 3.059853 6 7 8 9 10 6 C 0.000000 7 H 1.073344 0.000000 8 H 1.074935 1.824839 0.000000 9 C 3.700026 4.491880 3.810598 0.000000 10 H 3.913642 4.781777 3.719039 1.077380 0.000000 11 C 4.188019 4.732814 4.445850 1.315787 2.072869 12 H 4.732814 5.191858 4.849856 2.091152 2.415741 13 H 4.445850 4.849856 4.929507 2.092935 3.043090 14 C 3.567752 4.442284 3.866188 1.507812 2.195333 15 H 4.481774 5.420461 4.649880 2.130689 2.522380 16 H 3.906165 4.608352 4.449398 2.139234 3.073452 11 12 13 14 15 11 C 0.000000 12 H 1.073344 0.000000 13 H 1.074935 1.824839 0.000000 14 C 2.506811 3.486732 2.768212 0.000000 15 H 3.206045 4.107280 3.526425 1.086679 0.000000 16 H 2.638914 3.709631 2.453384 1.084851 1.751710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4821529 2.2996417 1.8338386 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3802837622 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 0.000330 0.000000 Rot= 1.000000 0.000000 -0.000291 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691529044 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-02 4.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-04 6.14D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-06 4.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.61D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-15 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142732 -0.000389793 0.000095876 2 1 -0.000040275 -0.000074895 0.000325900 3 6 0.000019654 -0.000003925 -0.000040275 4 1 -0.000015029 -0.000030498 -0.000003223 5 1 0.000010777 0.000002984 -0.000040647 6 6 0.000073789 0.000400033 0.000051731 7 1 0.000015282 0.000008176 0.000031159 8 1 0.000055468 0.000087918 -0.000336088 9 6 -0.000142731 -0.000389794 -0.000095876 10 1 0.000040275 -0.000074895 -0.000325900 11 6 -0.000073790 0.000400033 -0.000051731 12 1 -0.000015282 0.000008176 -0.000031159 13 1 -0.000055468 0.000087918 0.000336088 14 6 -0.000019654 -0.000003925 0.000040275 15 1 0.000015029 -0.000030498 0.000003223 16 1 -0.000010777 0.000002984 0.000040647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400033 RMS 0.000157201 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000531 at pt 15 Maximum DWI gradient std dev = 0.468383303 at pt 344 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.19732 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518994 -0.076606 -0.277889 2 1 0 1.614953 -0.109104 -1.350475 3 6 0 0.730592 1.089746 0.262282 4 1 0 1.206433 2.017902 -0.042916 5 1 0 0.725905 1.066236 1.346904 6 6 0 2.066482 -1.022635 0.454700 7 1 0 2.613756 -1.834182 0.014329 8 1 0 1.987435 -1.027739 1.526736 9 6 0 -1.518994 -0.076609 0.277889 10 1 0 -1.614953 -0.109107 1.350475 11 6 0 -2.066480 -1.022639 -0.454700 12 1 0 -2.613752 -1.834187 -0.014329 13 1 0 -1.987433 -1.027743 -1.526736 14 6 0 -0.730594 1.089744 -0.262282 15 1 0 -1.206437 2.017899 0.042916 16 1 0 -0.725907 1.066234 -1.346904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507891 2.195522 0.000000 4 H 2.130697 2.529971 1.086758 0.000000 5 H 2.138932 3.073708 1.084887 1.751621 0.000000 6 C 1.315827 2.072938 2.506746 3.198776 2.637528 7 H 2.091165 2.415821 3.486709 4.101510 3.708391 8 H 2.093027 3.043185 2.768075 3.514214 2.451230 9 C 3.088407 3.531890 2.534021 3.452222 2.736504 10 H 3.531890 4.210395 2.850087 3.798147 2.619362 11 C 3.712393 3.897423 3.577687 4.486247 3.925122 12 H 4.498683 4.758482 4.450903 5.425239 4.628036 13 H 3.841784 3.721848 3.882268 4.656012 4.472667 14 C 2.534021 2.850087 1.552493 2.159091 2.170581 15 H 3.452222 3.798147 2.159091 2.414396 2.517933 16 H 2.736504 2.619362 2.170581 2.517933 3.060123 6 7 8 9 10 6 C 0.000000 7 H 1.073334 0.000000 8 H 1.074958 1.824830 0.000000 9 C 3.712393 4.498683 3.841784 0.000000 10 H 3.897423 4.758482 3.721848 1.077360 0.000000 11 C 4.231829 4.773175 4.512243 1.315827 2.072938 12 H 4.773175 5.227587 4.918959 2.091165 2.415821 13 H 4.512243 4.918959 5.012311 2.093027 3.043185 14 C 3.577687 4.450903 3.882268 1.507891 2.195522 15 H 4.486247 5.425239 4.656012 2.130697 2.529971 16 H 3.925122 4.628036 4.472667 2.138932 3.073708 11 12 13 14 15 11 C 0.000000 12 H 1.073334 0.000000 13 H 1.074958 1.824830 0.000000 14 C 2.506746 3.486709 2.768075 0.000000 15 H 3.198776 4.101510 3.514214 1.086758 0.000000 16 H 2.637528 3.708391 2.451230 1.084887 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5326626 2.2748299 1.8233895 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2355505816 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2.chk" B after Tr= 0.000000 0.000335 0.000000 Rot= 1.000000 0.000000 -0.000286 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691578812 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 4.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-04 6.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-06 4.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.60D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-15 8.22D-09. 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 0.000154635 -0.000370274 0.000099105 2 1 -0.000028259 -0.000063969 0.000328612 3 6 0.000016918 0.000000196 -0.000031416 4 1 -0.000015099 -0.000029870 -0.000000435 5 1 0.000009130 0.000001692 -0.000039832 6 6 0.000027669 0.000378098 0.000027487 7 1 0.000012419 0.000007866 0.000029065 8 1 0.000039610 0.000076261 -0.000340039 9 6 -0.000154634 -0.000370274 -0.000099106 10 1 0.000028259 -0.000063969 -0.000328611 11 6 -0.000027669 0.000378098 -0.000027487 12 1 -0.000012419 0.000007866 -0.000029065 13 1 -0.000039610 0.000076261 0.000340039 14 6 -0.000016918 0.000000195 0.000031416 15 1 0.000015099 -0.000029870 0.000000435 16 1 -0.000009130 0.000001692 0.000039832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378098 RMS 0.000152251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000504 at pt 17 Maximum DWI gradient std dev = 0.524237775 at pt 511 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.51163 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001433 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31436 3 -0.00465 0.62861 4 -0.00964 0.94285 5 -0.01551 1.25707 6 -0.02166 1.57128 7 -0.02767 1.88545 8 -0.03324 2.19958 9 -0.03822 2.51361 10 -0.04255 2.82752 11 -0.04629 3.14143 12 -0.04954 3.45546 13 -0.05239 3.76962 14 -0.05490 4.08386 15 -0.05712 4.39814 16 -0.05907 4.71244 17 -0.06079 5.02674 18 -0.06230 5.34104 19 -0.06363 5.65534 20 -0.06481 5.96965 21 -0.06584 6.28395 22 -0.06674 6.59826 23 -0.06753 6.91258 24 -0.06823 7.22691 25 -0.06883 7.54124 26 -0.06936 7.85557 27 -0.06980 8.16990 28 -0.07018 8.48420 29 -0.07050 8.79846 30 -0.07077 9.11267 31 -0.07098 9.42680 32 -0.07117 9.74085 33 -0.07132 10.05485 34 -0.07145 10.36888 35 -0.07156 10.68300 36 -0.07167 10.99721 37 -0.07176 11.31147 38 -0.07185 11.62577 39 -0.07193 11.94007 40 -0.07201 12.25439 41 -0.07208 12.56870 42 -0.07215 12.88301 43 -0.07221 13.19732 44 -0.07226 13.51163 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518994 -0.076606 -0.277889 2 1 0 1.614953 -0.109104 -1.350475 3 6 0 0.730592 1.089746 0.262282 4 1 0 1.206433 2.017902 -0.042916 5 1 0 0.725905 1.066236 1.346904 6 6 0 2.066482 -1.022635 0.454700 7 1 0 2.613756 -1.834182 0.014329 8 1 0 1.987435 -1.027739 1.526736 9 6 0 -1.518994 -0.076609 0.277889 10 1 0 -1.614953 -0.109107 1.350475 11 6 0 -2.066480 -1.022639 -0.454700 12 1 0 -2.613752 -1.834187 -0.014329 13 1 0 -1.987433 -1.027743 -1.526736 14 6 0 -0.730594 1.089744 -0.262282 15 1 0 -1.206437 2.017899 0.042916 16 1 0 -0.725907 1.066234 -1.346904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507891 2.195522 0.000000 4 H 2.130697 2.529971 1.086758 0.000000 5 H 2.138932 3.073708 1.084887 1.751621 0.000000 6 C 1.315827 2.072938 2.506746 3.198776 2.637528 7 H 2.091165 2.415821 3.486709 4.101510 3.708391 8 H 2.093027 3.043185 2.768075 3.514214 2.451230 9 C 3.088407 3.531890 2.534021 3.452222 2.736504 10 H 3.531890 4.210395 2.850087 3.798147 2.619362 11 C 3.712393 3.897423 3.577687 4.486247 3.925122 12 H 4.498683 4.758482 4.450903 5.425239 4.628036 13 H 3.841784 3.721848 3.882268 4.656012 4.472667 14 C 2.534021 2.850087 1.552493 2.159091 2.170581 15 H 3.452222 3.798147 2.159091 2.414396 2.517933 16 H 2.736504 2.619362 2.170581 2.517933 3.060123 6 7 8 9 10 6 C 0.000000 7 H 1.073334 0.000000 8 H 1.074958 1.824830 0.000000 9 C 3.712393 4.498683 3.841784 0.000000 10 H 3.897423 4.758482 3.721848 1.077360 0.000000 11 C 4.231829 4.773175 4.512243 1.315827 2.072938 12 H 4.773175 5.227587 4.918959 2.091165 2.415821 13 H 4.512243 4.918959 5.012311 2.093027 3.043185 14 C 3.577687 4.450903 3.882268 1.507891 2.195522 15 H 4.486247 5.425239 4.656012 2.130697 2.529971 16 H 3.925122 4.628036 4.472667 2.138932 3.073708 11 12 13 14 15 11 C 0.000000 12 H 1.073334 0.000000 13 H 1.074958 1.824830 0.000000 14 C 2.506746 3.486709 2.768075 0.000000 15 H 3.198776 4.101510 3.514214 1.086758 0.000000 16 H 2.637528 3.708391 2.451230 1.084887 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5326626 2.2748299 1.8233895 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51982 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27660 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267896 0.398272 0.268844 -0.048455 -0.049950 0.548312 2 H 0.398272 0.462423 -0.041344 -0.000441 0.002264 -0.040426 3 C 0.268844 -0.041344 5.459646 0.387635 0.391173 -0.078620 4 H -0.048455 -0.000441 0.387635 0.504488 -0.023300 0.000915 5 H -0.049950 0.002264 0.391173 -0.023300 0.500305 0.001887 6 C 0.548312 -0.040426 -0.078620 0.000915 0.001887 5.185862 7 H -0.051179 -0.002170 0.002621 -0.000063 0.000054 0.396277 8 H -0.054759 0.002328 -0.002003 0.000067 0.002350 0.399826 9 C 0.001074 0.000144 -0.091708 0.003914 -0.001501 0.000818 10 H 0.000144 0.000013 -0.000211 -0.000032 0.001932 0.000025 11 C 0.000818 0.000025 0.000742 -0.000048 0.000118 -0.000011 12 H 0.000007 0.000000 -0.000071 0.000001 0.000000 0.000009 13 H 0.000060 0.000032 -0.000006 0.000000 0.000006 0.000002 14 C -0.091708 -0.000211 0.246645 -0.044728 -0.041275 0.000742 15 H 0.003914 -0.000032 -0.044728 -0.001539 -0.000989 -0.000048 16 H -0.001501 0.001932 -0.041275 -0.000989 0.002894 0.000118 7 8 9 10 11 12 1 C -0.051179 -0.054759 0.001074 0.000144 0.000818 0.000007 2 H -0.002170 0.002328 0.000144 0.000013 0.000025 0.000000 3 C 0.002621 -0.002003 -0.091708 -0.000211 0.000742 -0.000071 4 H -0.000063 0.000067 0.003914 -0.000032 -0.000048 0.000001 5 H 0.000054 0.002350 -0.001501 0.001932 0.000118 0.000000 6 C 0.396277 0.399826 0.000818 0.000025 -0.000011 0.000009 7 H 0.467699 -0.021811 0.000007 0.000000 0.000009 0.000000 8 H -0.021811 0.471516 0.000060 0.000032 0.000002 0.000000 9 C 0.000007 0.000060 5.267896 0.398272 0.548312 -0.051179 10 H 0.000000 0.000032 0.398272 0.462423 -0.040426 -0.002170 11 C 0.000009 0.000002 0.548312 -0.040426 5.185862 0.396277 12 H 0.000000 0.000000 -0.051179 -0.002170 0.396277 0.467699 13 H 0.000000 0.000000 -0.054759 0.002328 0.399826 -0.021811 14 C -0.000071 -0.000006 0.268844 -0.041344 -0.078620 0.002621 15 H 0.000001 0.000000 -0.048455 -0.000441 0.000915 -0.000063 16 H 0.000000 0.000006 -0.049950 0.002264 0.001887 0.000054 13 14 15 16 1 C 0.000060 -0.091708 0.003914 -0.001501 2 H 0.000032 -0.000211 -0.000032 0.001932 3 C -0.000006 0.246645 -0.044728 -0.041275 4 H 0.000000 -0.044728 -0.001539 -0.000989 5 H 0.000006 -0.041275 -0.000989 0.002894 6 C 0.000002 0.000742 -0.000048 0.000118 7 H 0.000000 -0.000071 0.000001 0.000000 8 H 0.000000 -0.000006 0.000000 0.000006 9 C -0.054759 0.268844 -0.048455 -0.049950 10 H 0.002328 -0.041344 -0.000441 0.002264 11 C 0.399826 -0.078620 0.000915 0.001887 12 H -0.021811 0.002621 -0.000063 0.000054 13 H 0.471516 -0.002003 0.000067 0.002350 14 C -0.002003 5.459646 0.387635 0.391173 15 H 0.000067 0.387635 0.504488 -0.023300 16 H 0.002350 0.391173 -0.023300 0.500305 Mulliken charges: 1 1 C -0.191790 2 H 0.217192 3 C -0.457340 4 H 0.222575 5 H 0.214034 6 C -0.415688 7 H 0.208625 8 H 0.202393 9 C -0.191790 10 H 0.217192 11 C -0.415688 12 H 0.208625 13 H 0.202393 14 C -0.457340 15 H 0.222575 16 H 0.214034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025401 3 C -0.020731 6 C -0.004670 9 C 0.025401 11 C -0.004670 14 C -0.020731 APT charges: 1 1 C -0.480147 2 H 0.423352 3 C -0.914512 4 H 0.501431 5 H 0.382131 6 C -0.903150 7 H 0.595984 8 H 0.394911 9 C -0.480147 10 H 0.423352 11 C -0.903150 12 H 0.595984 13 H 0.394911 14 C -0.914512 15 H 0.501431 16 H 0.382131 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056795 3 C -0.030950 6 C 0.087745 9 C -0.056795 11 C 0.087745 14 C -0.030950 Electronic spatial extent (au): = 723.6986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9479 YY= -38.1942 ZZ= -36.3209 XY= 0.0000 XZ= -0.5882 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1269 YY= 0.6268 ZZ= 2.5001 XY= 0.0000 XZ= -0.5882 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6044 ZZZ= 0.0000 XYY= 0.0000 XXY= -7.6816 XXZ= 0.0000 XZZ= 0.0000 YZZ= -1.1670 YYZ= 0.0000 XYZ= -0.9344 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1919 YYYY= -258.7946 ZZZZ= -99.8131 XXXY= -0.0003 XXXZ= -37.9906 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -28.6592 ZZZY= 0.0000 XXYY= -131.7682 XXZZ= -117.7537 YYZZ= -63.0232 XXYZ= 0.0000 YYXZ= -11.5254 ZZXY= -0.0001 N-N= 2.192355505816D+02 E-N=-9.767323909463D+02 KE= 2.312753298973D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.613 0.000 52.554 4.474 0.000 52.012 This type of calculation cannot be archived. ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 0 hours 5 minutes 27.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 15:02:23 2015.