Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5000. 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 17-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexenets_opt_631g_irc.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,26=3,38=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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-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=4,14=-1,18=10,22=1,26=3,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-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=4,14=-1,18=10,22=1,26=3,42=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; -------------------------- cyclohexenets_opt_631g_irc -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.44629 -1.4373 0.48942 C 0.44768 1.43708 0.4895 C -1.57715 -0.69235 -0.22712 H -1.47461 -1.2355 -1.15983 H -2.07634 -1.23476 0.57078 C -1.57661 0.6935 -0.22746 H -1.47337 1.2362 -1.16036 H -2.07518 1.23676 0.57024 H 0.39525 2.51745 0.37863 H 0.39296 -2.51762 0.37855 C 1.32332 0.70305 -0.28968 H 1.87151 1.21242 -1.08099 C 1.32266 -0.70413 -0.28969 H 1.8702 -1.21402 -1.0811 H 0.12569 -1.06871 1.45713 H 0.12667 1.06867 1.45716 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446295 -1.437296 0.489416 2 6 0 0.447680 1.437076 0.489504 3 6 0 -1.577147 -0.692350 -0.227123 4 1 0 -1.474612 -1.235499 -1.159835 5 1 0 -2.076341 -1.234756 0.570779 6 6 0 -1.576606 0.693504 -0.227464 7 1 0 -1.473366 1.236198 -1.160362 8 1 0 -2.075178 1.236760 0.570239 9 1 0 0.395248 2.517446 0.378632 10 1 0 0.392964 -2.517618 0.378549 11 6 0 1.323322 0.703048 -0.289683 12 1 0 1.871512 1.212422 -1.080985 13 6 0 1.322659 -0.704131 -0.289685 14 1 0 1.870204 -1.214021 -1.081099 15 1 0 0.125685 -1.068713 1.457131 16 1 0 0.126671 1.068672 1.457155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874372 0.000000 3 C 2.272155 3.024555 0.000000 4 H 2.539810 3.682144 1.084194 0.000000 5 H 2.532061 3.676407 1.086299 1.832240 0.000000 6 C 3.024294 2.272592 1.385855 2.144941 2.145953 7 H 3.681635 2.540241 2.144995 2.471698 3.076693 8 H 3.676266 2.532086 2.145993 3.076671 2.471516 9 H 3.956623 1.087310 3.815766 4.466302 4.497187 10 H 1.087305 3.956629 2.753140 2.738302 2.789293 11 C 2.440747 1.382996 3.219281 3.513341 4.006643 12 H 3.393878 2.131714 4.031190 4.146696 4.929761 13 C 1.382947 2.440797 2.900505 2.977287 3.546147 14 H 2.131639 3.393919 3.589658 3.345812 4.278358 15 H 1.084028 2.705358 2.424458 3.072016 2.379519 16 H 2.705282 1.084028 2.973380 3.836919 3.308278 6 7 8 9 10 6 C 0.000000 7 H 1.084192 0.000000 8 H 1.086293 1.832255 0.000000 9 H 2.753602 2.738944 2.789243 0.000000 10 H 3.815464 4.465711 4.497091 5.035065 0.000000 11 C 2.900610 2.977212 3.546000 2.144762 3.418303 12 H 3.589887 3.345904 4.278259 2.452127 4.269607 13 C 3.219160 3.512935 4.006473 3.418377 2.144669 14 H 4.030861 4.146000 4.929431 4.269679 2.451974 15 H 2.973393 3.836776 3.308411 3.754512 1.825953 16 H 2.424839 3.072390 2.379709 1.826005 3.754435 11 12 13 14 15 11 C 0.000000 12 H 1.089098 0.000000 13 C 1.407180 2.144895 0.000000 14 H 2.144895 2.426444 1.089095 0.000000 15 H 2.761310 3.833213 2.148728 3.083354 0.000000 16 H 2.148743 3.083390 2.761280 3.833188 2.137385 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): 4.3408985 3.4573618 2.2550829 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9781862320 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543896503 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.03D-01 1.49D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.81D-03 2.72D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.60D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.11D-08 4.29D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.67D-11 1.04D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.55D-14 3.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 248 with 51 vectors. End of Minotr F.D. properties file 721 does 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 -- -10.18529 -10.18527 -10.18097 -10.18038 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80028 -0.73937 -0.71080 -0.61715 Alpha occ. eigenvalues -- -0.57581 -0.51483 -0.48498 -0.45845 -0.42158 Alpha occ. eigenvalues -- -0.40127 -0.39988 -0.36126 -0.35001 -0.33746 Alpha occ. eigenvalues -- -0.33509 -0.22108 -0.21898 Alpha virt. eigenvalues -- -0.00860 0.01958 0.09611 0.10978 0.12511 Alpha virt. eigenvalues -- 0.14389 0.14673 0.15217 0.17257 0.20357 Alpha virt. eigenvalues -- 0.20554 0.23970 0.25001 0.29352 0.32429 Alpha virt. eigenvalues -- 0.36492 0.43184 0.46595 0.50500 0.52399 Alpha virt. eigenvalues -- 0.55562 0.57717 0.58425 0.61579 0.62707 Alpha virt. eigenvalues -- 0.64312 0.65792 0.67236 0.67547 0.73025 Alpha virt. eigenvalues -- 0.74532 0.82097 0.85463 0.86433 0.86463 Alpha virt. eigenvalues -- 0.86722 0.88482 0.89380 0.93856 0.95403 Alpha virt. eigenvalues -- 0.96125 0.98969 1.00748 1.05956 1.07020 Alpha virt. eigenvalues -- 1.11167 1.16094 1.23215 1.28860 1.38656 Alpha virt. eigenvalues -- 1.39798 1.49551 1.52968 1.60931 1.61219 Alpha virt. eigenvalues -- 1.73963 1.76502 1.82975 1.92168 1.93230 Alpha virt. eigenvalues -- 1.96102 1.97568 1.99293 2.03555 2.05341 Alpha virt. eigenvalues -- 2.09046 2.13044 2.19539 2.19768 2.25206 Alpha virt. eigenvalues -- 2.27796 2.27841 2.43204 2.52867 2.57668 Alpha virt. eigenvalues -- 2.60465 2.60929 2.67136 2.70080 2.87027 Alpha virt. eigenvalues -- 3.05015 4.12013 4.22899 4.27925 4.28732 Alpha virt. eigenvalues -- 4.43245 4.53695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097576 -0.030618 0.090545 -0.007002 -0.008627 -0.014193 2 C -0.030618 5.097578 -0.014180 0.000601 0.000867 0.090527 3 C 0.090545 -0.014180 5.022945 0.382185 0.376832 0.570387 4 H -0.007002 0.000601 0.382185 0.553324 -0.042359 -0.034311 5 H -0.008627 0.000867 0.376832 -0.042359 0.570651 -0.038190 6 C -0.014193 0.090527 0.570387 -0.034311 -0.038190 5.022911 7 H 0.000600 -0.006989 -0.034310 -0.007942 0.004830 0.382182 8 H 0.000868 -0.008621 -0.038191 0.004829 -0.008126 0.376836 9 H 0.000390 0.362275 0.000937 -0.000023 -0.000025 -0.004589 10 H 0.362271 0.000390 -0.004594 -0.000781 0.000387 0.000938 11 C -0.043056 0.564621 -0.022190 0.000448 0.000523 -0.013570 12 H 0.006656 -0.059611 -0.000100 -0.000006 0.000006 0.000601 13 C 0.564628 -0.043055 -0.013596 -0.002516 0.000310 -0.022207 14 H -0.059615 0.006656 0.000600 0.000399 -0.000044 -0.000101 15 H 0.370669 0.005835 -0.013434 0.000917 -0.002768 -0.006335 16 H 0.005836 0.370662 -0.006332 -0.000001 0.000433 -0.013416 7 8 9 10 11 12 1 C 0.000600 0.000868 0.000390 0.362271 -0.043056 0.006656 2 C -0.006989 -0.008621 0.362275 0.000390 0.564621 -0.059611 3 C -0.034310 -0.038191 0.000937 -0.004594 -0.022190 -0.000100 4 H -0.007942 0.004829 -0.000023 -0.000781 0.000448 -0.000006 5 H 0.004830 -0.008126 -0.000025 0.000387 0.000523 0.000006 6 C 0.382182 0.376836 -0.004589 0.000938 -0.013570 0.000601 7 H 0.553316 -0.042359 -0.000779 -0.000024 -0.002511 0.000399 8 H -0.042359 0.570637 0.000387 -0.000025 0.000308 -0.000044 9 H -0.000779 0.000387 0.573354 -0.000007 -0.026897 -0.007312 10 H -0.000024 -0.000025 -0.000007 0.573375 0.005470 -0.000159 11 C -0.002511 0.000308 -0.026897 0.005470 4.789007 0.369497 12 H 0.000399 -0.000044 -0.007312 -0.000159 0.369497 0.617461 13 C 0.000449 0.000523 0.005469 -0.026900 0.546338 -0.045303 14 H -0.000006 0.000006 -0.000159 -0.007316 -0.045303 -0.008009 15 H -0.000001 0.000433 -0.000092 -0.043184 -0.013390 -0.000012 16 H 0.000916 -0.002765 -0.043181 -0.000092 -0.029608 0.005451 13 14 15 16 1 C 0.564628 -0.059615 0.370669 0.005836 2 C -0.043055 0.006656 0.005835 0.370662 3 C -0.013596 0.000600 -0.013434 -0.006332 4 H -0.002516 0.000399 0.000917 -0.000001 5 H 0.000310 -0.000044 -0.002768 0.000433 6 C -0.022207 -0.000101 -0.006335 -0.013416 7 H 0.000449 -0.000006 -0.000001 0.000916 8 H 0.000523 0.000006 0.000433 -0.002765 9 H 0.005469 -0.000159 -0.000092 -0.043181 10 H -0.026900 -0.007316 -0.043184 -0.000092 11 C 0.546338 -0.045303 -0.013390 -0.029608 12 H -0.045303 -0.008009 -0.000012 0.005451 13 C 4.789028 0.369504 -0.029606 -0.013389 14 H 0.369504 0.617467 0.005452 -0.000012 15 H -0.029606 0.005452 0.564551 0.005132 16 H -0.013389 -0.000012 0.005132 0.564544 Mulliken charges: 1 1 C -0.336927 2 C -0.336937 3 C -0.297503 4 H 0.152239 5 H 0.145301 6 C -0.297470 7 H 0.152230 8 H 0.145304 9 H 0.140253 10 H 0.140250 11 C -0.079689 12 H 0.120487 13 C -0.079675 14 H 0.120482 15 H 0.155832 16 H 0.155822 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040845 2 C -0.040861 3 C 0.000037 6 C 0.000065 11 C 0.040798 13 C 0.040807 APT charges: 1 1 C -0.833058 2 C -0.833002 3 C -0.890787 4 H 0.406655 5 H 0.465752 6 C -0.890624 7 H 0.406604 8 H 0.465709 9 H 0.526330 10 H 0.526293 11 C -0.488959 12 H 0.485011 13 C -0.488838 14 H 0.484961 15 H 0.328998 16 H 0.328954 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022234 2 C 0.022282 3 C -0.018380 6 C -0.018311 11 C -0.003948 13 C -0.003877 Electronic spatial extent (au): = 615.2226 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3946 Y= 0.0002 Z= 0.0062 Tot= 0.3947 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6363 YY= -35.6296 ZZ= -36.6990 XY= 0.0025 XZ= -2.5902 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9814 YY= 2.0254 ZZ= 0.9560 XY= 0.0025 XZ= -2.5902 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6399 YYY= 0.0023 ZZZ= 0.1696 XYY= -1.1175 XXY= -0.0005 XXZ= -1.8817 XZZ= -1.1893 YZZ= 0.0001 YYZ= -1.1640 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2834 YYYY= -313.5930 ZZZZ= -102.5692 XXXY= 0.0145 XXXZ= -16.8152 YYYX= 0.0098 YYYZ= 0.0078 ZZZX= -2.7292 ZZZY= 0.0003 XXYY= -122.3055 XXZZ= -82.8259 YYZZ= -71.9570 XXYZ= 0.0025 YYXZ= -4.1432 ZZXY= 0.0001 N-N= 2.239781862320D+02 E-N=-9.900811855865D+02 KE= 2.321601023225D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.587 0.005 137.827 -12.379 0.008 74.217 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033795 -0.000065478 0.000066991 2 6 -0.000008414 0.000027379 0.000021264 3 6 -0.000038330 -0.000070486 -0.000022909 4 1 0.000008030 -0.000009878 0.000004819 5 1 0.000017968 -0.000009653 -0.000005811 6 6 -0.000021763 0.000078799 0.000002534 7 1 0.000010803 0.000008374 0.000005452 8 1 0.000008018 0.000008062 -0.000008792 9 1 0.000003386 -0.000001129 -0.000003324 10 1 -0.000002304 -0.000004354 -0.000004728 11 6 0.000008835 0.000011902 -0.000021447 12 1 -0.000003923 0.000013219 0.000009037 13 6 0.000025054 0.000020134 -0.000057001 14 1 0.000007005 -0.000010454 0.000012328 15 1 0.000014236 0.000012299 0.000002378 16 1 0.000005192 -0.000008735 -0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078799 RMS 0.000025811 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 0.2870 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437216 -1.443576 0.499050 2 6 0 0.438601 1.443359 0.499138 3 6 0 -1.625256 -0.686824 -0.229625 4 1 0 -1.495886 -1.237496 -1.154645 5 1 0 -2.099816 -1.237284 0.577904 6 6 0 -1.624711 0.688017 -0.229970 7 1 0 -1.494647 1.238197 -1.155183 8 1 0 -2.098633 1.239314 0.577357 9 1 0 0.379792 2.522847 0.385868 10 1 0 0.377500 -2.523009 0.385778 11 6 0 1.295663 0.706692 -0.284427 12 1 0 1.838701 1.211898 -1.082001 13 6 0 1.294998 -0.707750 -0.284430 14 1 0 1.837393 -1.213467 -1.082117 15 1 0 0.088330 -1.066909 1.453679 16 1 0 0.089317 1.066896 1.453703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.886935 0.000000 3 C 2.314613 3.054223 0.000000 4 H 2.552266 3.696514 1.084269 0.000000 5 H 2.546627 3.692642 1.086423 1.834791 0.000000 6 C 3.053965 2.315037 1.374841 2.139911 2.141300 7 H 3.696010 2.552707 2.139959 2.475693 3.081855 8 H 3.692501 2.546627 2.141334 3.081837 2.476598 9 H 3.968452 1.087006 3.834193 4.475659 4.508205 10 H 1.087002 3.968458 2.785916 2.745000 2.797695 11 C 2.444262 1.375212 3.236766 3.511394 4.006486 12 H 3.393439 2.124584 4.041125 4.138150 4.926023 13 C 1.375162 2.444313 2.920843 2.971016 3.542427 14 H 2.124508 3.393480 3.604724 3.334155 4.272921 15 H 1.083936 2.708372 2.431944 3.056501 2.363047 16 H 2.708296 1.083936 2.974708 3.824470 3.296752 6 7 8 9 10 6 C 0.000000 7 H 1.084267 0.000000 8 H 1.086419 1.834801 0.000000 9 H 2.786375 2.745666 2.797627 0.000000 10 H 3.833886 4.475061 4.508105 5.045856 0.000000 11 C 2.920941 2.970950 3.542260 2.141619 3.423910 12 H 3.604946 3.334255 4.272801 2.449825 4.270716 13 C 3.236639 3.510988 4.006303 3.423983 2.141529 14 H 4.040787 4.137449 4.925677 4.270787 2.449674 15 H 2.974718 3.824329 3.296879 3.756530 1.828731 16 H 2.432323 3.056889 2.363226 1.828780 3.756452 11 12 13 14 15 11 C 0.000000 12 H 1.089151 0.000000 13 C 1.414442 2.148670 0.000000 14 H 2.148672 2.425365 1.089149 0.000000 15 H 2.761217 3.832289 2.146175 3.083985 0.000000 16 H 2.146186 3.084018 2.761185 3.832259 2.133806 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): 4.3191982 3.4097290 2.2317711 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4693814917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexenets_opt_631g_irc.chk" B after Tr= -0.052538 0.000020 0.007344 Rot= 1.000000 0.000000 -0.000047 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.544289597 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.83D-02 1.44D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.30D-03 2.63D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.54D-05 1.83D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.26D-08 4.80D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.73D-11 1.12D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.38D-14 3.47D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 246 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003711772 -0.001440678 0.001691527 2 6 0.003737339 0.001398674 0.001645855 3 6 -0.004387118 0.000179195 -0.001441234 4 1 0.000065747 0.000099933 0.000193063 5 1 0.000131550 0.000081507 -0.000109935 6 6 -0.004369025 -0.000167231 -0.001416449 7 1 0.000068211 -0.000101523 0.000193229 8 1 0.000121807 -0.000083263 -0.000113172 9 1 0.000273490 0.000102430 0.000067480 10 1 0.000267689 -0.000108156 0.000065919 11 6 0.000249789 0.000628501 0.000029388 12 1 -0.000055227 -0.000004645 -0.000033143 13 6 0.000265851 -0.000595887 -0.000006720 14 1 -0.000044289 0.000007556 -0.000029901 15 1 -0.000014354 -0.000094293 -0.000366478 16 1 -0.000023233 0.000097879 -0.000369429 ------------------------------------------------------------------- Cartesian Forces: Max 0.004387118 RMS 0.001301912 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 = 0.000004921 at pt 1 Maximum DWI gradient std dev = 0.052353416 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 = 0.28694 NET REACTION COORDINATE UP TO THIS POINT = 0.28694 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.455954 -1.450288 0.505171 2 6 0 0.457299 1.450006 0.505193 3 6 0 -1.645760 -0.682540 -0.236230 4 1 0 -1.491065 -1.238875 -1.153730 5 1 0 -2.097937 -1.239230 0.579619 6 6 0 -1.645174 0.683784 -0.236509 7 1 0 -1.489828 1.239616 -1.154203 8 1 0 -2.096867 1.241221 0.579091 9 1 0 0.394969 2.528855 0.390039 10 1 0 0.392627 -2.529077 0.389994 11 6 0 1.296406 0.710020 -0.283612 12 1 0 1.836168 1.211693 -1.085610 13 6 0 1.295743 -0.711067 -0.283638 14 1 0 1.834996 -1.213213 -1.085681 15 1 0 0.081233 -1.066673 1.446638 16 1 0 0.082077 1.066687 1.446582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.900295 0.000000 3 C 2.357184 3.085502 0.000000 4 H 2.566618 3.711904 1.084087 0.000000 5 H 2.563678 3.710359 1.086268 1.836517 0.000000 6 C 3.085303 2.357459 1.366324 2.135805 2.137532 7 H 3.711492 2.566937 2.135807 2.478491 3.085549 8 H 3.710334 2.563750 2.137546 3.085537 2.480452 9 H 3.981276 1.086766 3.856144 4.487331 4.522056 10 H 1.086766 3.981276 2.820793 2.756084 2.811151 11 C 2.448564 1.368903 3.255427 3.510739 4.008280 12 H 3.394365 2.118662 4.053811 4.132844 4.925159 13 C 1.368910 2.448567 2.942023 2.966806 3.541360 14 H 2.118672 3.394358 3.621994 3.326855 4.271049 15 H 1.083483 2.713194 2.441743 3.043630 2.351654 16 H 2.713153 1.083484 2.979442 3.814710 3.289580 6 7 8 9 10 6 C 0.000000 7 H 1.084086 0.000000 8 H 1.086262 1.836521 0.000000 9 H 2.821176 2.756679 2.811225 0.000000 10 H 3.855854 4.486783 4.522000 5.057932 0.000000 11 C 2.942074 2.966732 3.541289 2.138822 3.429622 12 H 3.622071 3.326820 4.270932 2.447348 4.272537 13 C 3.255276 3.510335 4.008183 3.429625 2.138822 14 H 4.053551 4.132254 4.924963 4.272529 2.447354 15 H 2.979524 3.814653 3.289853 3.760672 1.830870 16 H 2.441886 3.043825 2.351765 1.830880 3.760629 11 12 13 14 15 11 C 0.000000 12 H 1.089137 0.000000 13 C 1.421086 2.152259 0.000000 14 H 2.152259 2.424906 1.089136 0.000000 15 H 2.761711 3.831844 2.143676 3.083796 0.000000 16 H 2.143683 3.083805 2.761712 3.831843 2.133360 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): 4.2947608 3.3597663 2.2067834 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8835018083 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.31D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexenets_opt_631g_irc.chk" B after Tr= 0.000495 0.000000 -0.000156 Rot= 1.000000 0.000000 -0.000011 -0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.545328473 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.33D-02 1.37D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.81D-03 2.25D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.46D-05 1.82D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.25D-08 5.01D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.71D-11 1.14D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.18D-14 3.21D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 246 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006517150 -0.002390024 0.002488737 2 6 0.006509903 0.002382185 0.002486882 3 6 -0.007398026 0.000844240 -0.002390323 4 1 0.000077129 0.000083457 0.000169940 5 1 0.000071240 0.000051748 -0.000070464 6 6 -0.007394371 -0.000835760 -0.002387019 7 1 0.000076571 -0.000082318 0.000170105 8 1 0.000070842 -0.000050842 -0.000068075 9 1 0.000491565 0.000190926 0.000137016 10 1 0.000492110 -0.000191474 0.000137418 11 6 0.000401036 0.001017236 0.000155398 12 1 -0.000054541 -0.000019307 -0.000087959 13 6 0.000400752 -0.001019780 0.000157976 14 1 -0.000054507 0.000019151 -0.000088278 15 1 -0.000103602 -0.000108667 -0.000405023 16 1 -0.000103252 0.000109230 -0.000406331 ------------------------------------------------------------------- Cartesian Forces: Max 0.007398026 RMS 0.002209791 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 = 0.000004940 at pt 14 Maximum DWI gradient std dev = 0.032889795 at pt 12 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 = 0.28688 NET REACTION COORDINATE UP TO THIS POINT = 0.57382 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.474548 -1.457099 0.511373 2 6 0 0.475883 1.456796 0.511387 3 6 0 -1.666427 -0.678915 -0.242769 4 1 0 -1.488209 -1.239806 -1.153098 5 1 0 -2.098273 -1.240590 0.580581 6 6 0 -1.665836 0.680184 -0.243038 7 1 0 -1.486989 1.240564 -1.153558 8 1 0 -2.097190 1.242580 0.580076 9 1 0 0.411894 2.535212 0.394784 10 1 0 0.409561 -2.535453 0.394749 11 6 0 1.297444 0.713037 -0.282992 12 1 0 1.834913 1.211283 -1.088665 13 6 0 1.296782 -0.714088 -0.283015 14 1 0 1.833740 -1.212805 -1.088736 15 1 0 0.075384 -1.067584 1.439930 16 1 0 0.076226 1.067606 1.439868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.913895 0.000000 3 C 2.399599 3.117612 0.000000 4 H 2.582653 3.728248 1.084001 0.000000 5 H 2.582842 3.729203 1.086221 1.837885 0.000000 6 C 3.117429 2.399842 1.359100 2.132165 2.134180 7 H 3.727870 2.582957 2.132167 2.480371 3.088208 8 H 3.729185 2.582888 2.134192 3.088202 2.483170 9 H 3.994504 1.086587 3.880271 4.500788 4.537856 10 H 1.086587 3.994503 2.857076 2.770570 2.828504 11 C 2.453093 1.363517 3.274702 3.511487 4.011646 12 H 3.395729 2.113624 4.067894 4.129785 4.926257 13 C 1.363520 2.453097 2.963690 2.964726 3.542513 14 H 2.113630 3.395724 3.640311 3.322682 4.271782 15 H 1.083177 2.719391 2.452844 3.032867 2.343757 16 H 2.719356 1.083176 2.986376 3.807241 3.285512 6 7 8 9 10 6 C 0.000000 7 H 1.084001 0.000000 8 H 1.086219 1.837889 0.000000 9 H 2.857430 2.771143 2.828557 0.000000 10 H 3.879995 4.500273 4.537805 5.070665 0.000000 11 C 2.963731 2.964664 3.542434 2.136328 3.435164 12 H 3.640384 3.322665 4.271664 2.445075 4.274362 13 C 3.274553 3.511110 4.011548 3.435169 2.136327 14 H 4.067634 4.129221 4.926060 4.274355 2.445079 15 H 2.986456 3.807196 3.285769 3.766391 1.832680 16 H 2.452967 3.033054 2.343842 1.832686 3.766353 11 12 13 14 15 11 C 0.000000 12 H 1.089142 0.000000 13 C 1.427125 2.155391 0.000000 14 H 2.155390 2.424088 1.089142 0.000000 15 H 2.762698 3.831836 2.141334 3.083352 0.000000 16 H 2.141340 3.083359 2.762700 3.831836 2.135190 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): 4.2696190 3.3086523 2.1810055 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2583131634 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.33D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexenets_opt_631g_irc.chk" B after Tr= 0.000503 0.000000 -0.000140 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.546809457 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.84D-02 1.30D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.51D-03 2.12D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.42D-05 1.81D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.23D-08 5.04D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.66D-11 1.25D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.01D-14 2.98D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 246 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008245683 -0.003101101 0.003099068 2 6 0.008241909 0.003091398 0.003095313 3 6 -0.009441546 0.000976149 -0.003002675 4 1 0.000028009 0.000071143 0.000138901 5 1 -0.000029880 0.000037042 -0.000074166 6 6 -0.009439001 -0.000965034 -0.002998408 7 1 0.000027445 -0.000070383 0.000139099 8 1 -0.000029520 -0.000037155 -0.000073572 9 1 0.000693685 0.000255846 0.000200159 10 1 0.000693909 -0.000256635 0.000200470 11 6 0.000615197 0.001177305 0.000137573 12 1 -0.000014684 -0.000022220 -0.000092211 13 6 0.000615703 -0.001178701 0.000138431 14 1 -0.000014542 0.000022195 -0.000092128 15 1 -0.000096207 -0.000146243 -0.000408013 16 1 -0.000096162 0.000146395 -0.000407841 ------------------------------------------------------------------- Cartesian Forces: Max 0.009441546 RMS 0.002804872 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 = 0.000004126 at pt 28 Maximum DWI gradient std dev = 0.019146881 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 = 0.28690 NET REACTION COORDINATE UP TO THIS POINT = 0.86073 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.492938 -1.464016 0.517687 2 6 0 0.494266 1.463692 0.517694 3 6 0 -1.687251 -0.675992 -0.249267 4 1 0 -1.487539 -1.240415 -1.152907 5 1 0 -2.101160 -1.241554 0.580622 6 6 0 -1.686656 0.677285 -0.249527 7 1 0 -1.486332 1.241186 -1.153358 8 1 0 -2.100067 1.243545 0.580132 9 1 0 0.430836 2.541919 0.400242 10 1 0 0.428507 -2.542181 0.400214 11 6 0 1.298797 0.715722 -0.282593 12 1 0 1.835104 1.210808 -1.091001 13 6 0 1.298136 -0.716776 -0.282614 14 1 0 1.833935 -1.212332 -1.091070 15 1 0 0.071351 -1.069685 1.433986 16 1 0 0.072197 1.069715 1.433923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.927709 0.000000 3 C 2.441808 3.150475 0.000000 4 H 2.600610 3.745752 1.083985 0.000000 5 H 2.604380 3.749474 1.086231 1.838928 0.000000 6 C 3.150305 2.442025 1.353277 2.129159 2.131410 7 H 3.745400 2.600902 2.129160 2.481602 3.090098 8 H 3.749462 2.604405 2.131418 3.090093 2.485100 9 H 4.008137 1.086458 3.906802 4.516469 4.556118 10 H 1.086457 4.008135 2.894982 2.788908 2.850156 11 C 2.457868 1.359113 3.294611 3.513914 4.016936 12 H 3.397642 2.109430 4.083566 4.129441 4.929764 13 C 1.359114 2.457874 2.985852 2.965062 3.546235 14 H 2.109435 3.397638 3.659924 3.322169 4.275556 15 H 1.082976 2.726985 2.465972 3.025113 2.340422 16 H 2.726959 1.082976 2.996044 3.802784 3.285356 6 7 8 9 10 6 C 0.000000 7 H 1.083986 0.000000 8 H 1.086230 1.838931 0.000000 9 H 2.895312 2.789465 2.850194 0.000000 10 H 3.906538 4.515978 4.556070 5.084100 0.000000 11 C 2.985883 2.965010 3.546148 2.134154 3.440576 12 H 3.659988 3.322160 4.275433 2.442873 4.276349 13 C 3.294463 3.513556 4.016836 3.440580 2.134153 14 H 4.083309 4.128899 4.929566 4.276342 2.442878 15 H 2.996116 3.802743 3.285599 3.773796 1.834254 16 H 2.466084 3.025300 2.340493 1.834258 3.773765 11 12 13 14 15 11 C 0.000000 12 H 1.089155 0.000000 13 C 1.432499 2.158102 0.000000 14 H 2.158102 2.423141 1.089154 0.000000 15 H 2.764226 3.832366 2.139220 3.082687 0.000000 16 H 2.139225 3.082692 2.764231 3.832369 2.139400 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): 4.2436444 3.2563957 2.1544449 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5875512521 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.35D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexenets_opt_631g_irc.chk" B after Tr= 0.000525 0.000000 -0.000105 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.548563775 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.68D-02 1.22D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.46D-03 2.29D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.45D-05 1.76D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.25D-08 4.92D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.64D-11 1.37D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.82D-14 3.10D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 246 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009169201 -0.003508199 0.003425464 2 6 0.009166639 0.003498143 0.003422331 3 6 -0.010630942 0.000909946 -0.003330232 4 1 -0.000058835 0.000063382 0.000098877 5 1 -0.000161996 0.000029499 -0.000091231 6 6 -0.010628620 -0.000898330 -0.003326684 7 1 -0.000059345 -0.000062678 0.000099045 8 1 -0.000161629 -0.000029442 -0.000090712 9 1 0.000861173 0.000297808 0.000255086 10 1 0.000861290 -0.000298746 0.000255375 11 6 0.000826923 0.001179675 0.000086436 12 1 0.000044290 -0.000026660 -0.000078586 13 6 0.000827364 -0.001181136 0.000087336 14 1 0.000044486 0.000026565 -0.000078477 15 1 -0.000050108 -0.000192880 -0.000367140 16 1 -0.000049889 0.000193052 -0.000366890 ------------------------------------------------------------------- Cartesian Forces: Max 0.010630942 RMS 0.003136819 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 = 0.000003206 at pt 28 Maximum DWI gradient std dev = 0.013343678 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 = 0.28691 NET REACTION COORDINATE UP TO THIS POINT = 1.14763 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.511089 -1.470956 0.524024 2 6 0 0.512413 1.470612 0.524026 3 6 0 -1.708180 -0.673672 -0.255700 4 1 0 -1.489149 -1.240769 -1.153212 5 1 0 -2.106688 -1.242185 0.579767 6 6 0 -1.707581 0.674988 -0.255954 7 1 0 -1.487952 1.241552 -1.153657 8 1 0 -2.105586 1.244180 0.579288 9 1 0 0.451763 2.548890 0.406380 10 1 0 0.449435 -2.549175 0.406359 11 6 0 1.300467 0.718080 -0.282359 12 1 0 1.836662 1.210224 -1.092666 13 6 0 1.299807 -0.719137 -0.282378 14 1 0 1.835499 -1.211751 -1.092732 15 1 0 0.069179 -1.072974 1.428990 16 1 0 0.070031 1.073011 1.428929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.941568 0.000000 3 C 2.483703 3.183858 0.000000 4 H 2.620507 3.764434 1.084022 0.000000 5 H 2.628345 3.771215 1.086287 1.839721 0.000000 6 C 3.183698 2.483899 1.348659 2.126713 2.129147 7 H 3.764104 2.620792 2.126713 2.482321 3.091366 8 H 3.771207 2.628353 2.129153 3.091363 2.486366 9 H 4.022005 1.086371 3.935557 4.534423 4.576897 10 H 1.086371 4.022002 2.934474 2.811103 2.876119 11 C 2.462773 1.355578 3.315063 3.518158 4.024252 12 H 3.399935 2.105975 4.100668 4.131835 4.935722 13 C 1.355579 2.462778 3.008449 2.967951 3.552616 14 H 2.105979 3.399932 3.680735 3.325325 4.282407 15 H 1.082884 2.735918 2.481255 3.020647 2.341838 16 H 2.735900 1.082884 3.008472 3.801588 3.289272 6 7 8 9 10 6 C 0.000000 7 H 1.084022 0.000000 8 H 1.086286 1.839722 0.000000 9 H 2.934785 2.811645 2.876143 0.000000 10 H 3.935301 4.533953 4.576853 5.098065 0.000000 11 C 3.008472 2.967906 3.552522 2.132258 3.445800 12 H 3.680791 3.325322 4.282278 2.440719 4.278382 13 C 3.314915 3.517816 4.024150 3.445804 2.132259 14 H 4.100414 4.131311 4.935524 4.278374 2.440726 15 H 3.008534 3.801546 3.289498 3.782856 1.835630 16 H 2.481361 3.020839 2.341900 1.835632 3.782833 11 12 13 14 15 11 C 0.000000 12 H 1.089178 0.000000 13 C 1.437217 2.160373 0.000000 14 H 2.160373 2.421976 1.089177 0.000000 15 H 2.766344 3.833502 2.137388 3.081919 0.000000 16 H 2.137395 3.081924 2.766354 3.833508 2.145985 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): 4.2172705 3.2032934 2.1273035 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8782283912 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexenets_opt_631g_irc.chk" B after Tr= 0.000537 0.000000 -0.000068 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.550459789 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.61D-02 1.15D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.58D-03 2.49D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.51D-05 1.70D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.35D-08 4.94D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.70D-11 1.46D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.65D-14 3.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 245 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009491646 -0.003663811 0.003521003 2 6 0.009489842 0.003653861 0.003518264 3 6 -0.011161471 0.000757202 -0.003440762 4 1 -0.000159296 0.000056484 0.000055687 5 1 -0.000297884 0.000025590 -0.000113570 6 6 -0.011159311 -0.000745585 -0.003437746 7 1 -0.000159734 -0.000055796 0.000055824 8 1 -0.000297529 -0.000025388 -0.000113136 9 1 0.000985909 0.000316889 0.000296181 10 1 0.000985993 -0.000317917 0.000296472 11 6 0.001019828 0.001088727 0.000040127 12 1 0.000104814 -0.000032705 -0.000056254 13 6 0.001020386 -0.001090241 0.000041014 14 1 0.000105066 0.000032557 -0.000056114 15 1 0.000015710 -0.000239649 -0.000303638 16 1 0.000016030 0.000239783 -0.000303353 ------------------------------------------------------------------- Cartesian Forces: Max 0.011161471 RMS 0.003269081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002375 at pt 28 Maximum DWI gradient std dev = 0.009970398 at pt 25 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 = 0.28692 NET REACTION COORDINATE UP TO THIS POINT = 1.43455 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.528975 -1.477838 0.530304 2 6 0 0.530296 1.477476 0.530302 3 6 0 -1.729171 -0.671850 -0.262048 4 1 0 -1.493014 -1.240937 -1.154032 5 1 0 -2.114792 -1.242551 0.578077 6 6 0 -1.728568 0.673187 -0.262297 7 1 0 -1.491825 1.241732 -1.154473 8 1 0 -2.113682 1.244553 0.577608 9 1 0 0.474512 2.556012 0.413095 10 1 0 0.472185 -2.556319 0.413080 11 6 0 1.302460 0.720132 -0.282225 12 1 0 1.839452 1.209500 -1.093729 13 6 0 1.301801 -0.721191 -0.282243 14 1 0 1.838294 -1.211031 -1.093792 15 1 0 0.068830 -1.077395 1.425041 16 1 0 0.069690 1.077437 1.424982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.955314 0.000000 3 C 2.525205 3.217547 0.000000 4 H 2.642263 3.784248 1.084097 0.000000 5 H 2.654646 3.794380 1.086377 1.840330 0.000000 6 C 3.217394 2.525383 1.345037 2.124747 2.127310 7 H 3.783935 2.642540 2.124747 2.482668 3.092164 8 H 3.794376 2.654640 2.127315 3.092162 2.487104 9 H 4.035920 1.086319 3.966248 4.554543 4.600086 10 H 1.086319 4.035916 2.975398 2.836914 2.906143 11 C 2.467702 1.352778 3.335986 3.524275 4.033591 12 H 3.402444 2.103135 4.119009 4.136860 4.944041 13 C 1.352778 2.467708 3.031441 2.973406 3.561611 14 H 2.103138 3.402441 3.702610 3.331987 4.292206 15 H 1.082886 2.746065 2.498707 3.019556 2.347941 16 H 2.746056 1.082887 3.023569 3.803711 3.297203 6 7 8 9 10 6 C 0.000000 7 H 1.084098 0.000000 8 H 1.086376 1.840331 0.000000 9 H 2.975692 2.837443 2.906155 0.000000 10 H 3.966001 4.554092 4.600045 5.112332 0.000000 11 C 3.031457 2.973368 3.561511 2.130593 3.450788 12 H 3.702658 3.331987 4.292070 2.438580 4.280338 13 C 3.335840 3.523946 4.033487 3.450791 2.130594 14 H 4.118758 4.136354 4.943843 4.280330 2.438589 15 H 3.023621 3.803667 3.297414 3.793449 1.836839 16 H 2.498812 3.019753 2.347995 1.836840 3.793433 11 12 13 14 15 11 C 0.000000 12 H 1.089211 0.000000 13 C 1.441323 2.162209 0.000000 14 H 2.162209 2.420532 1.089211 0.000000 15 H 2.769062 3.835257 2.135864 3.081133 0.000000 16 H 2.135872 3.081137 2.769076 3.835267 2.154832 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): 4.1909202 3.1496566 2.0997779 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1387127531 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.40D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexenets_opt_631g_irc.chk" B after Tr= 0.000539 0.000000 -0.000032 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.552400794 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.53D-02 1.07D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.79D-03 2.68D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.59D-05 1.64D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.53D-08 5.06D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.85D-11 1.56D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.53D-14 2.93D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 246 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009395864 -0.003627024 0.003441057 2 6 0.009394569 0.003617501 0.003438631 3 6 -0.011214058 0.000589224 -0.003397202 4 1 -0.000255340 0.000049360 0.000014871 5 1 -0.000417811 0.000022947 -0.000134829 6 6 -0.011212160 -0.000577940 -0.003394647 7 1 -0.000255709 -0.000048679 0.000014985 8 1 -0.000417484 -0.000022626 -0.000134462 9 1 0.001063908 0.000315525 0.000320314 10 1 0.001064007 -0.000316603 0.000320609 11 6 0.001185513 0.000955319 0.000019259 12 1 0.000156160 -0.000039390 -0.000032485 13 6 0.001186347 -0.000956872 0.000020163 14 1 0.000156468 0.000039203 -0.000032317 15 1 0.000084681 -0.000278545 -0.000232106 16 1 0.000085044 0.000278599 -0.000231841 ------------------------------------------------------------------- Cartesian Forces: Max 0.011214058 RMS 0.003259041 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= -0.0005687980 Current lowest Hessian eigenvalue = 0.0001343465 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001730 at pt 33 Maximum DWI gradient std dev = 0.007753102 at pt 25 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 = 0.28692 NET REACTION COORDINATE UP TO THIS POINT = 1.72148 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.546587 -1.484593 0.536457 2 6 0 0.547906 1.484213 0.536451 3 6 0 -1.750202 -0.670425 -0.268298 4 1 0 -1.499020 -1.240977 -1.155356 5 1 0 -2.125289 -1.242719 0.575647 6 6 0 -1.749596 0.671784 -0.268542 7 1 0 -1.497839 1.241785 -1.155792 8 1 0 -2.124171 1.244730 0.575186 9 1 0 0.498804 2.563153 0.420232 10 1 0 0.496480 -2.563485 0.420223 11 6 0 1.304786 0.721908 -0.282126 12 1 0 1.843296 1.208619 -1.094278 13 6 0 1.304128 -0.722971 -0.282142 14 1 0 1.842146 -1.210155 -1.094337 15 1 0 0.070197 -1.082833 1.422153 16 1 0 0.071066 1.082878 1.422098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.968806 0.000000 3 C 2.566269 3.251366 0.000000 4 H 2.665725 3.805099 1.084202 0.000000 5 H 2.683087 3.818856 1.086486 1.840811 0.000000 6 C 3.251222 2.566432 1.342209 2.123177 2.125822 7 H 3.804803 2.665995 2.123177 2.482763 3.092626 8 H 3.818855 2.683067 2.125826 3.092625 2.487449 9 H 4.049696 1.086292 3.998516 4.576591 4.625438 10 H 1.086291 4.049692 3.017501 2.865920 2.939771 11 C 2.472568 1.350572 3.357340 3.532248 4.044867 12 H 3.405018 2.100777 4.138391 4.144313 4.954531 13 C 1.350571 2.472575 3.054813 2.981354 3.573072 14 H 2.100781 3.405017 3.725401 3.341865 4.304700 15 H 1.082966 2.757244 2.518244 3.021755 2.358452 16 H 2.757242 1.082967 3.041138 3.809034 3.308905 6 7 8 9 10 6 C 0.000000 7 H 1.084203 0.000000 8 H 1.086486 1.840811 0.000000 9 H 3.017779 2.866434 2.939770 0.000000 10 H 3.998277 4.576157 4.625400 5.126638 0.000000 11 C 3.054823 2.981320 3.572964 2.129106 3.455497 12 H 3.725441 3.341866 4.304557 2.436423 4.282102 13 C 3.357195 3.531933 4.044761 3.455501 2.129109 14 H 4.138145 4.143825 4.954335 4.282095 2.436434 15 H 3.041180 3.808988 3.309102 3.805359 1.837910 16 H 2.518347 3.021958 2.358500 1.837909 3.805350 11 12 13 14 15 11 C 0.000000 12 H 1.089253 0.000000 13 C 1.444879 2.163633 0.000000 14 H 2.163633 2.418774 1.089253 0.000000 15 H 2.772340 3.837585 2.134645 3.080379 0.000000 16 H 2.134653 3.080383 2.772357 3.837599 2.165710 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): 4.1649803 3.0957718 2.0720432 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3776554986 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.43D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexenets_opt_631g_irc.chk" B after Tr= 0.000530 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554318794 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.45D-02 1.00D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.04D-03 2.82D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.68D-05 1.68D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.76D-08 5.52D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.09D-11 1.65D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.48D-14 2.67D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 245 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009028148 -0.003455451 0.003243144 2 6 0.009027249 0.003446543 0.003241033 3 6 -0.010941444 0.000439170 -0.003251761 4 1 -0.000336119 0.000042159 -0.000019911 5 1 -0.000510959 0.000020558 -0.000151372 6 6 -0.010939920 -0.000428416 -0.003249631 7 1 -0.000336427 -0.000041488 -0.000019810 8 1 -0.000510680 -0.000020151 -0.000151059 9 1 0.001095798 0.000297984 0.000327160 10 1 0.001095935 -0.000299068 0.000327452 11 6 0.001323269 0.000811424 0.000026835 12 1 0.000193544 -0.000045613 -0.000011624 13 6 0.001324434 -0.000813015 0.000027810 14 1 0.000193898 0.000045402 -0.000011434 15 1 0.000146454 -0.000304678 -0.000163524 16 1 0.000146820 0.000304639 -0.000163308 ------------------------------------------------------------------- Cartesian Forces: Max 0.010941444 RMS 0.003154124 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 = 0.000001203 at pt 33 Maximum DWI gradient std dev = 0.006345406 at pt 71 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 = 0.28693 NET REACTION COORDINATE UP TO THIS POINT = 2.00841 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.563927 -1.491161 0.542434 2 6 0 0.565244 1.490763 0.542423 3 6 0 -1.771270 -0.669311 -0.274439 4 1 0 -1.507000 -1.240937 -1.157146 5 1 0 -2.137925 -1.242749 0.572584 6 6 0 -1.770662 0.670691 -0.274680 7 1 0 -1.505825 1.241758 -1.157579 8 1 0 -2.136802 1.244771 0.572130 9 1 0 0.524281 2.570182 0.427609 10 1 0 0.521960 -2.570539 0.427606 11 6 0 1.307461 0.723445 -0.282006 12 1 0 1.848008 1.207577 -1.094411 13 6 0 1.306806 -0.724511 -0.282019 14 1 0 1.846866 -1.209118 -1.094465 15 1 0 0.073134 -1.089118 1.420272 16 1 0 0.074011 1.089164 1.420219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.981924 0.000000 3 C 2.606888 3.285192 0.000000 4 H 2.690710 3.826868 1.084327 0.000000 5 H 2.713415 3.844493 1.086607 1.841205 0.000000 6 C 3.285054 2.607036 1.340002 2.121929 2.124615 7 H 3.826586 2.690974 2.121929 2.482695 3.092861 8 H 3.844494 2.713383 2.124618 3.092861 2.487520 9 H 4.063159 1.086280 4.031965 4.600236 4.652612 10 H 1.086280 4.063155 3.060464 2.897578 2.976413 11 C 2.477301 1.348831 3.379114 3.542013 4.057946 12 H 3.407537 2.098786 4.158634 4.153942 4.966954 13 C 1.348830 2.477309 3.078580 2.991662 3.586794 14 H 2.098789 3.407538 3.748966 3.354603 4.319577 15 H 1.083105 2.769220 2.539707 3.027037 2.372964 16 H 2.769223 1.083106 3.060909 3.817299 3.323998 6 7 8 9 10 6 C 0.000000 7 H 1.084328 0.000000 8 H 1.086606 1.841204 0.000000 9 H 3.060725 2.898078 2.976401 0.000000 10 H 4.031735 4.599819 4.652578 5.140721 0.000000 11 C 3.078584 2.991630 3.586680 2.127759 3.459898 12 H 3.748997 3.354602 4.319427 2.434233 4.283585 13 C 3.378972 3.541710 4.057841 3.459901 2.127762 14 H 4.158394 4.153470 4.966761 4.283578 2.434244 15 H 3.060943 3.817252 3.324184 3.818296 1.838868 16 H 2.539808 3.027245 2.373007 1.838867 3.818293 11 12 13 14 15 11 C 0.000000 12 H 1.089301 0.000000 13 C 1.447956 2.164681 0.000000 14 H 2.164682 2.416695 1.089301 0.000000 15 H 2.776094 3.840392 2.133701 3.079679 0.000000 16 H 2.133710 3.079683 2.776115 3.840410 2.178282 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): 4.1397775 3.0418728 2.0442417 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6029636258 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexenets_opt_631g_irc.chk" B after Tr= 0.000510 0.000000 0.000022 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556168123 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.37D-02 9.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.27D-03 2.90D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.75D-05 1.76D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.00D-07 6.00D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.39D-11 1.76D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.48D-14 2.65D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 245 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008497040 -0.003197711 0.002977302 2 6 0.008496441 0.003189497 0.002975501 3 6 -0.010462508 0.000318354 -0.003044874 4 1 -0.000396742 0.000035379 -0.000046868 5 1 -0.000574217 0.000018179 -0.000161764 6 6 -0.010461373 -0.000308239 -0.003043125 7 1 -0.000396996 -0.000034723 -0.000046773 8 1 -0.000573997 -0.000017718 -0.000161498 9 1 0.001086297 0.000269556 0.000318831 10 1 0.001086475 -0.000270605 0.000319113 11 6 0.001436033 0.000674868 0.000056063 12 1 0.000216462 -0.000050453 0.000004256 13 6 0.001437481 -0.000676497 0.000057128 14 1 0.000216849 0.000050230 0.000004465 15 1 0.000196200 -0.000316512 -0.000103966 16 1 0.000196556 0.000316394 -0.000103790 ------------------------------------------------------------------- Cartesian Forces: Max 0.010462508 RMS 0.002990707 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 = 0.000000794 at pt 45 Maximum DWI gradient std dev = 0.005350301 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28694 NET REACTION COORDINATE UP TO THIS POINT = 2.29535 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.581006 -1.497493 0.548201 2 6 0 0.582323 1.497079 0.548188 3 6 0 -1.792389 -0.668437 -0.280468 4 1 0 -1.516752 -1.240846 -1.159351 5 1 0 -2.152430 -1.242687 0.568998 6 6 0 -1.791780 0.669836 -0.280705 7 1 0 -1.515583 1.241682 -1.159781 8 1 0 -2.151302 1.244721 0.568550 9 1 0 0.550538 2.576980 0.435044 10 1 0 0.548222 -2.577362 0.435048 11 6 0 1.310511 0.724776 -0.281819 12 1 0 1.853409 1.206383 -1.094227 13 6 0 1.309859 -0.725845 -0.281831 14 1 0 1.852278 -1.207929 -1.094276 15 1 0 0.077487 -1.096056 1.419305 16 1 0 0.078373 1.096100 1.419255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.994572 0.000000 3 C 2.647080 3.318943 0.000000 4 H 2.717019 3.849420 1.084465 0.000000 5 H 2.745366 3.871127 1.086731 1.841543 0.000000 6 C 3.318812 2.647217 1.338273 2.120935 2.123631 7 H 3.849151 2.717276 2.120936 2.482529 3.092950 8 H 3.871131 2.745324 2.123634 3.092950 2.487408 9 H 4.076157 1.086277 4.066201 4.625103 4.681221 10 H 1.086276 4.076154 3.103936 2.931296 3.015430 11 C 2.481852 1.347450 3.401328 3.553469 4.072684 12 H 3.409916 2.097068 4.179593 4.165472 4.981065 13 C 1.347449 2.481860 3.102779 3.004163 3.602566 14 H 2.097071 3.409918 3.773186 3.369819 4.336516 15 H 1.083285 2.781736 2.562913 3.035132 2.391036 16 H 2.781744 1.083286 3.082596 3.828178 3.342057 6 7 8 9 10 6 C 0.000000 7 H 1.084466 0.000000 8 H 1.086730 1.841541 0.000000 9 H 3.104182 2.931781 3.015407 0.000000 10 H 4.065982 4.624702 4.681193 5.154342 0.000000 11 C 3.102777 3.004132 3.602446 2.126525 3.463971 12 H 3.773209 3.369815 4.336359 2.432011 4.284731 13 C 3.401189 3.553178 4.072580 3.463975 2.126528 14 H 4.179360 4.165017 4.980876 4.284726 2.432024 15 H 3.082624 3.828129 3.342233 3.831937 1.839734 16 H 2.563013 3.035344 2.391074 1.839732 3.831938 11 12 13 14 15 11 C 0.000000 12 H 1.089354 0.000000 13 C 1.450621 2.165396 0.000000 14 H 2.165397 2.414312 1.089353 0.000000 15 H 2.780216 3.843563 2.132993 3.079040 0.000000 16 H 2.133002 3.079044 2.780240 3.843583 2.192157 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): 4.1155680 2.9881329 2.0164811 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8211908565 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.48D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexenets_opt_631g_irc.chk" B after Tr= 0.000480 0.000000 0.000036 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557919708 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.29D-02 9.67D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.46D-03 2.93D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.81D-05 1.83D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.03D-07 6.48D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.70D-11 1.86D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.52D-14 2.77D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 245 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007877093 -0.002890943 0.002680700 2 6 0.007876688 0.002883439 0.002679170 3 6 -0.009862561 0.000226419 -0.002805606 4 1 -0.000436445 0.000029392 -0.000065691 5 1 -0.000609716 0.000015887 -0.000166105 6 6 -0.009861738 -0.000216995 -0.002804174 7 1 -0.000436649 -0.000028757 -0.000065602 8 1 -0.000609553 -0.000015395 -0.000165880 9 1 0.001042953 0.000235463 0.000298739 10 1 0.001043168 -0.000236445 0.000299011 11 6 0.001527341 0.000553762 0.000097311 12 1 0.000226734 -0.000053313 0.000014690 13 6 0.001528964 -0.000555428 0.000098451 14 1 0.000227146 0.000053088 0.000014914 15 1 0.000233113 -0.000315109 -0.000055044 16 1 0.000233463 0.000314936 -0.000054886 ------------------------------------------------------------------- Cartesian Forces: Max 0.009862561 RMS 0.002794591 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 = 0.000000495 at pt 33 Maximum DWI gradient std dev = 0.004636439 at pt 71 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 = 0.28695 NET REACTION COORDINATE UP TO THIS POINT = 2.58230 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597837 -1.503549 0.553743 2 6 0 0.599152 1.503120 0.553726 3 6 0 -1.813583 -0.667745 -0.286380 4 1 0 -1.528063 -1.240727 -1.161907 5 1 0 -2.168552 -1.242566 0.564987 6 6 0 -1.812972 0.669165 -0.286615 7 1 0 -1.526899 1.241579 -1.162334 8 1 0 -2.167420 1.244613 0.564545 9 1 0 0.577170 2.583449 0.442365 10 1 0 0.574859 -2.583857 0.442376 11 6 0 1.313967 0.725931 -0.281536 12 1 0 1.859343 1.205057 -1.093826 13 6 0 1.313319 -0.727004 -0.281545 14 1 0 1.858222 -1.206609 -1.093868 15 1 0 0.083124 -1.103451 1.419161 16 1 0 0.084020 1.103492 1.419113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.006669 0.000000 3 C 2.686879 3.352570 0.000000 4 H 2.744446 3.872614 1.084610 0.000000 5 H 2.778695 3.898602 1.086852 1.841845 0.000000 6 C 3.352445 2.687005 1.336911 2.120141 2.122823 7 H 3.872357 2.744697 2.120142 2.482306 3.092949 8 H 3.898609 2.778644 2.122826 3.092949 2.487179 9 H 4.088568 1.086276 4.100858 4.650809 4.710883 10 H 1.086276 4.088565 3.147575 2.966480 3.056207 11 C 2.486185 1.346345 3.424022 3.566502 4.088951 12 H 3.412100 2.095555 4.201160 4.178638 4.996645 13 C 1.346344 2.486194 3.127467 3.018675 3.620200 14 H 2.095559 3.412104 3.797969 3.387141 4.355227 15 H 1.083492 2.794543 2.587704 3.045765 2.412263 16 H 2.794555 1.083494 3.105944 3.841334 3.362677 6 7 8 9 10 6 C 0.000000 7 H 1.084611 0.000000 8 H 1.086852 1.841844 0.000000 9 H 3.147805 2.966949 3.056172 0.000000 10 H 4.100649 4.650424 4.710860 5.167306 0.000000 11 C 3.127459 3.018645 3.620074 2.125388 3.467712 12 H 3.797982 3.387132 4.355063 2.429776 4.285520 13 C 3.423888 3.566223 4.088849 3.467717 2.125391 14 H 4.200935 4.178200 4.996461 4.285516 2.429790 15 H 3.105966 3.841283 3.362845 3.845965 1.840520 16 H 2.587804 3.045981 2.412298 1.840518 3.845969 11 12 13 14 15 11 C 0.000000 12 H 1.089408 0.000000 13 C 1.452935 2.165826 0.000000 14 H 2.165828 2.411667 1.089408 0.000000 15 H 2.784598 3.846981 2.132485 3.078462 0.000000 16 H 2.132494 3.078466 2.784624 3.847004 2.206943 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): 4.0925407 2.9346719 1.9888381 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0373738222 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.51D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexenets_opt_631g_irc.chk" B after Tr= 0.000439 0.000000 0.000042 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559556346 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.22D-02 9.84D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.60D-03 2.91D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.85D-05 1.89D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D-07 6.93D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.97D-11 1.96D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.57D-14 2.90D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 245 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007216753 -0.002561843 0.002378213 2 6 0.007216451 0.002555032 0.002376904 3 6 -0.009199101 0.000158441 -0.002553296 4 1 -0.000456921 0.000024308 -0.000077048 5 1 -0.000622260 0.000013791 -0.000165331 6 6 -0.009198479 -0.000149714 -0.002552106 7 1 -0.000457076 -0.000023702 -0.000076961 8 1 -0.000622138 -0.000013287 -0.000165141 9 1 0.000974577 0.000199968 0.000270573 10 1 0.000974822 -0.000200866 0.000270839 11 6 0.001599972 0.000450258 0.000141943 12 1 0.000226978 -0.000053963 0.000020189 13 6 0.001601638 -0.000451946 0.000143119 14 1 0.000227405 0.000053742 0.000020428 15 1 0.000258516 -0.000302648 -0.000016236 16 1 0.000258863 0.000302429 -0.000016089 ------------------------------------------------------------------- Cartesian Forces: Max 0.009199101 RMS 0.002583030 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 = 0.000000283 at pt 33 Maximum DWI gradient std dev = 0.004134761 at pt 71 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 = 0.28695 NET REACTION COORDINATE UP TO THIS POINT = 2.86925 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.614425 -1.509294 0.559051 2 6 0 0.615740 1.508849 0.559031 3 6 0 -1.834881 -0.667195 -0.292175 4 1 0 -1.540723 -1.240595 -1.164746 5 1 0 -2.186082 -1.242408 0.560636 6 6 0 -1.834269 0.668635 -0.292407 7 1 0 -1.539562 1.241462 -1.165170 8 1 0 -2.184947 1.244469 0.560199 9 1 0 0.603794 2.589516 0.449426 10 1 0 0.601490 -2.589949 0.449444 11 6 0 1.317867 0.726939 -0.281135 12 1 0 1.865675 1.203630 -1.093296 13 6 0 1.317223 -0.728015 -0.281141 14 1 0 1.864566 -1.205188 -1.093331 15 1 0 0.089948 -1.111111 1.419758 16 1 0 0.090853 1.111147 1.419714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.018144 0.000000 3 C 2.726320 3.386040 0.000000 4 H 2.772785 3.896303 1.084756 0.000000 5 H 2.813197 3.926783 1.086967 1.842127 0.000000 6 C 3.385921 2.726436 1.335830 2.119505 2.122154 7 H 3.896057 2.773030 2.119506 2.482057 3.092895 8 H 3.926793 2.813138 2.122156 3.092895 2.486877 9 H 4.100290 1.086276 4.135611 4.676991 4.741247 10 H 1.086276 4.100288 3.191064 3.002572 3.098192 11 C 2.490277 1.345454 3.447253 3.580990 4.106649 12 H 3.414064 2.094202 4.223257 4.193195 5.013514 13 C 1.345453 2.490287 3.152710 3.035020 3.639552 14 H 2.094206 3.414069 3.823245 3.406222 4.375471 15 H 1.083718 2.807401 2.613952 3.058679 2.436318 16 H 2.807415 1.083719 3.130737 3.856444 3.385509 6 7 8 9 10 6 C 0.000000 7 H 1.084757 0.000000 8 H 1.086967 1.842126 0.000000 9 H 3.191278 3.003023 3.098145 0.000000 10 H 4.135413 4.676622 4.741230 5.179466 0.000000 11 C 3.152696 3.034988 3.639421 2.124338 3.471122 12 H 3.823249 3.406206 4.375300 2.427552 4.285960 13 C 3.447124 3.580722 4.106549 3.471126 2.124342 14 H 4.223041 4.192773 5.013336 4.285957 2.427567 15 H 3.130754 3.856392 3.385668 3.860081 1.841236 16 H 2.614053 3.058898 2.436351 1.841234 3.860089 11 12 13 14 15 11 C 0.000000 12 H 1.089464 0.000000 13 C 1.454954 2.166021 0.000000 14 H 2.166023 2.408818 1.089464 0.000000 15 H 2.789131 3.850542 2.132141 3.077944 0.000000 16 H 2.132150 3.077947 2.789158 3.850566 2.222258 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): 4.0708351 2.8815708 1.9613677 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2552654638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.54D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexenets_opt_631g_irc.chk" B after Tr= 0.000391 0.000000 0.000041 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.561069228 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.14D-02 1.00D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.72D-03 3.07D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.88D-05 1.95D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-07 7.35D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.18D-11 2.05D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.62D-14 2.99D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 245 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006547555 -0.002228580 0.002085339 2 6 0.006547295 0.002222426 0.002084209 3 6 -0.008509971 0.000108416 -0.002300217 4 1 -0.000461096 0.000020074 -0.000082104 5 1 -0.000617346 0.000011948 -0.000160647 6 6 -0.008509449 -0.000100377 -0.002299211 7 1 -0.000461205 -0.000019499 -0.000082020 8 1 -0.000617251 -0.000011444 -0.000160484 9 1 0.000889755 0.000165935 0.000237928 10 1 0.000890024 -0.000166738 0.000238185 11 6 0.001655627 0.000363468 0.000183700 12 1 0.000219970 -0.000052451 0.000021747 13 6 0.001657187 -0.000365150 0.000184871 14 1 0.000220395 0.000052240 0.000021994 15 1 0.000274090 -0.000281340 0.000013294 16 1 0.000274421 0.000281073 0.000013416 ------------------------------------------------------------------- Cartesian Forces: Max 0.008509971 RMS 0.002367332 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 = 0.000000134 at pt 33 Maximum DWI gradient std dev = 0.003778708 at pt 71 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 = 0.28695 NET REACTION COORDINATE UP TO THIS POINT = 3.15620 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630773 -1.514693 0.564122 2 6 0 0.632087 1.514233 0.564100 3 6 0 -1.856312 -0.666755 -0.297850 4 1 0 -1.554527 -1.240459 -1.167793 5 1 0 -2.204860 -1.242227 0.556009 6 6 0 -1.855699 0.668215 -0.298080 7 1 0 -1.553370 1.241343 -1.168215 8 1 0 -2.203722 1.244304 0.555577 9 1 0 0.630067 2.595126 0.456113 10 1 0 0.627770 -2.595584 0.456138 11 6 0 1.322254 0.727820 -0.280605 12 1 0 1.872304 1.202140 -1.092713 13 6 0 1.321614 -0.728900 -0.280608 14 1 0 1.871208 -1.203704 -1.092741 15 1 0 0.097873 -1.118838 1.421017 16 1 0 0.098788 1.118867 1.420974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.028926 0.000000 3 C 2.765427 3.419326 0.000000 4 H 2.801834 3.920339 1.084901 0.000000 5 H 2.848705 3.955553 1.087074 1.842398 0.000000 6 C 3.419213 2.765534 1.334969 2.118995 2.121595 7 H 3.920102 2.802071 2.118996 2.481801 3.092815 8 H 3.955566 2.848639 2.121597 3.092814 2.486531 9 H 4.111238 1.086276 4.170180 4.703321 4.772008 10 H 1.086276 4.111237 3.234122 3.039069 3.140915 11 C 2.494108 1.344731 3.471083 3.596817 4.125717 12 H 3.415799 2.092981 4.245839 4.208930 5.031548 13 C 1.344731 2.494118 3.178580 3.053027 3.660526 14 H 2.092985 3.415805 3.848970 3.426754 4.397066 15 H 1.083952 2.820063 2.641538 3.073623 2.462934 16 H 2.820078 1.083954 3.156773 3.873188 3.410238 6 7 8 9 10 6 C 0.000000 7 H 1.084902 0.000000 8 H 1.087073 1.842396 0.000000 9 H 3.234319 3.039500 3.140855 0.000000 10 H 4.169993 4.702967 4.771999 5.190710 0.000000 11 C 3.178560 3.052993 3.660391 2.123372 3.474207 12 H 3.848963 3.426730 4.396888 2.425371 4.286083 13 C 3.470958 3.596558 4.125619 3.474211 2.123375 14 H 4.245633 4.208525 5.031376 4.286081 2.425385 15 H 3.156785 3.873135 3.410391 3.873990 1.841891 16 H 2.641639 3.073846 2.462966 1.841889 3.874000 11 12 13 14 15 11 C 0.000000 12 H 1.089520 0.000000 13 C 1.456720 2.166031 0.000000 14 H 2.166033 2.405844 1.089519 0.000000 15 H 2.793702 3.854138 2.131929 3.077482 0.000000 16 H 2.131938 3.077485 2.793730 3.854163 2.237705 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): 4.0505664 2.8288859 1.9341114 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4777543072 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.57D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexenets_opt_631g_irc.chk" B after Tr= 0.000337 0.000000 0.000034 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.562455521 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.08D-02 1.02D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.81D-03 3.23D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.89D-05 1.99D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.07D-07 7.72D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.30D-11 2.12D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.68D-14 3.04D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 244 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005890380 -0.001902943 0.001811427 2 6 0.005890127 0.001897389 0.001810439 3 6 -0.007820272 0.000071700 -0.002054166 4 1 -0.000452330 0.000016588 -0.000082143 5 1 -0.000599928 0.000010346 -0.000153242 6 6 -0.007819791 -0.000064328 -0.002053310 7 1 -0.000452398 -0.000016049 -0.000082061 8 1 -0.000599849 -0.000009854 -0.000153102 9 1 0.000795974 0.000134971 0.000204112 10 1 0.000796259 -0.000135675 0.000204346 11 6 0.001695453 0.000291488 0.000218146 12 1 0.000208424 -0.000049032 0.000020681 13 6 0.001696791 -0.000293126 0.000219259 14 1 0.000208819 0.000048836 0.000020923 15 1 0.000281027 -0.000253287 0.000034306 16 1 0.000281314 0.000252976 0.000034386 ------------------------------------------------------------------- Cartesian Forces: Max 0.007820272 RMS 0.002154939 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 = 0.000000030 at pt 33 Maximum DWI gradient std dev = 0.003505185 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 = 0.28695 NET REACTION COORDINATE UP TO THIS POINT = 3.44315 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646874 -1.519706 0.568957 2 6 0 0.648187 1.519230 0.568932 3 6 0 -1.877900 -0.666401 -0.303402 4 1 0 -1.569290 -1.240326 -1.170977 5 1 0 -2.224766 -1.242033 0.551159 6 6 0 -1.877286 0.667882 -0.303629 7 1 0 -1.568134 1.241227 -1.171396 8 1 0 -2.223624 1.244126 0.550731 9 1 0 0.655685 2.600237 0.462358 10 1 0 0.653397 -2.600720 0.462391 11 6 0 1.327172 0.728593 -0.279943 12 1 0 1.879167 1.200632 -1.092132 13 6 0 1.326535 -0.729678 -0.279943 14 1 0 1.878084 -1.202203 -1.092153 15 1 0 0.106806 -1.126424 1.422843 16 1 0 0.107731 1.126443 1.422801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.038937 0.000000 3 C 2.804215 3.452400 0.000000 4 H 2.831396 3.944570 1.085042 0.000000 5 H 2.885088 3.984814 1.087170 1.842662 0.000000 6 C 3.452293 2.804313 1.334283 2.118587 2.121126 7 H 3.944342 2.831626 2.118588 2.481553 3.092723 8 H 3.984829 2.885015 2.121128 3.092723 2.486159 9 H 4.121332 1.086274 4.204328 4.729506 4.802907 10 H 1.086274 4.121331 3.276506 3.075532 3.183981 11 C 2.497657 1.344142 3.495576 3.613873 4.146126 12 H 3.417310 2.091878 4.268895 4.225677 5.050671 13 C 1.344141 2.497666 3.205146 3.072540 3.683066 14 H 2.091883 3.417316 3.875129 3.448485 4.419890 15 H 1.084188 2.832268 2.670318 3.090335 2.491872 16 H 2.832284 1.084189 3.183834 3.891231 3.436565 6 7 8 9 10 6 C 0.000000 7 H 1.085043 0.000000 8 H 1.087170 1.842660 0.000000 9 H 3.276687 3.075944 3.183908 0.000000 10 H 4.204153 4.729167 4.802906 5.200958 0.000000 11 C 3.205121 3.072504 3.682927 2.122489 3.476976 12 H 3.875113 3.448451 4.419705 2.423272 4.285946 13 C 3.495455 3.613622 4.146029 3.476980 2.122492 14 H 4.268699 4.225286 5.050505 4.285944 2.423285 15 H 3.183844 3.891179 3.436713 3.887390 1.842492 16 H 2.670418 3.090559 2.491902 1.842491 3.887401 11 12 13 14 15 11 C 0.000000 12 H 1.089573 0.000000 13 C 1.458272 2.165907 0.000000 14 H 2.165909 2.402835 1.089573 0.000000 15 H 2.798189 3.857662 2.131813 3.077071 0.000000 16 H 2.131821 3.077074 2.798216 3.857686 2.252868 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): 4.0318437 2.7766604 1.9071047 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.7072362031 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.60D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexenets_opt_631g_irc.chk" B after Tr= 0.000275 0.000000 0.000024 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.563716696 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.02D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.89D-03 3.37D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.89D-05 2.04D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.07D-07 8.03D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.36D-11 2.16D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.72D-14 3.06D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 244 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005260108 -0.001592187 0.001561335 2 6 0.005259828 0.001587183 0.001560456 3 6 -0.007147287 0.000045170 -0.001820406 4 1 -0.000433883 0.000013812 -0.000078352 5 1 -0.000574005 0.000008939 -0.000144117 6 6 -0.007146837 -0.000038447 -0.001819686 7 1 -0.000433913 -0.000013314 -0.000078273 8 1 -0.000573937 -0.000008462 -0.000143997 9 1 0.000699408 0.000107824 0.000171845 10 1 0.000699690 -0.000108433 0.000172042 11 6 0.001719585 0.000232156 0.000242991 12 1 0.000194868 -0.000044064 0.000018327 13 6 0.001720636 -0.000233727 0.000243990 14 1 0.000195204 0.000043886 0.000018540 15 1 0.000280157 -0.000220874 0.000047636 16 1 0.000280378 0.000220539 0.000047669 ------------------------------------------------------------------- Cartesian Forces: Max 0.007147287 RMS 0.001950889 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 = 0.000000047 at pt 16 Maximum DWI gradient std dev = 0.003268683 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 = 0.28695 NET REACTION COORDINATE UP TO THIS POINT = 3.73010 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662714 -1.524290 0.573559 2 6 0 0.664026 1.523799 0.573531 3 6 0 -1.899666 -0.666118 -0.308823 4 1 0 -1.584833 -1.240200 -1.174225 5 1 0 -2.245707 -1.241833 0.546125 6 6 0 -1.899051 0.667619 -0.309048 7 1 0 -1.583678 1.241118 -1.174641 8 1 0 -2.244563 1.243944 0.545701 9 1 0 0.680396 2.604820 0.468139 10 1 0 0.678118 -2.605326 0.468178 11 6 0 1.332665 0.729274 -0.279153 12 1 0 1.886248 1.199157 -1.091579 13 6 0 1.332031 -0.730364 -0.279151 14 1 0 1.885175 -1.200735 -1.091592 15 1 0 0.116629 -1.133661 1.425124 16 1 0 0.117561 1.133669 1.425083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.048090 0.000000 3 C 2.842683 3.485226 0.000000 4 H 2.861280 3.968842 1.085178 0.000000 5 H 2.922233 4.014476 1.087257 1.842922 0.000000 6 C 3.485125 2.842772 1.333737 2.118262 2.120730 7 H 3.968622 2.861501 2.118263 2.481318 3.092630 8 H 4.014493 2.922154 2.120731 3.092630 2.485777 9 H 4.130494 1.086269 4.237856 4.755292 4.833725 10 H 1.086269 4.130493 3.318016 3.111592 3.227064 11 C 2.500901 1.343659 3.520790 3.632049 4.167864 12 H 3.418609 2.090888 4.292447 4.243312 5.070854 13 C 1.343658 2.500910 3.232472 3.093410 3.707140 14 H 2.090892 3.418615 3.901739 3.471217 4.443872 15 H 1.084419 2.843756 2.700114 3.108528 2.522890 16 H 2.843770 1.084420 3.211676 3.910217 3.464189 6 7 8 9 10 6 C 0.000000 7 H 1.085179 0.000000 8 H 1.087256 1.842920 0.000000 9 H 3.318179 3.111984 3.226978 0.000000 10 H 4.237693 4.754967 4.833731 5.210147 0.000000 11 C 3.232442 3.093370 3.706998 2.121691 3.479439 12 H 3.901714 3.471174 4.443680 2.421299 4.285617 13 C 3.520673 3.631805 4.167769 3.479443 2.121694 14 H 4.292259 4.242934 5.070693 4.285616 2.421311 15 H 3.211686 3.910167 3.464336 3.899987 1.843045 16 H 2.700210 3.108750 2.522916 1.843044 3.899997 11 12 13 14 15 11 C 0.000000 12 H 1.089624 0.000000 13 C 1.459639 2.165698 0.000000 14 H 2.165701 2.399892 1.089623 0.000000 15 H 2.802469 3.861009 2.131761 3.076706 0.000000 16 H 2.131768 3.076708 2.802493 3.861030 2.267330 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): 4.0147776 2.7249357 1.8803819 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9458952986 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.63D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexenets_opt_631g_irc.chk" B after Tr= 0.000209 0.000000 0.000012 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.564857388 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.96D-02 1.04D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.97D-03 3.50D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.88D-05 2.08D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-07 8.28D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.34D-11 2.25D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.75D-14 3.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 244 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004666924 -0.001302301 0.001337143 2 6 0.004666566 0.001297822 0.001336344 3 6 -0.006502936 0.000026450 -0.001602393 4 1 -0.000408621 0.000011706 -0.000071827 5 1 -0.000542799 0.000007694 -0.000134114 6 6 -0.006502534 -0.000020362 -0.001601807 7 1 -0.000408618 -0.000011254 -0.000071754 8 1 -0.000542740 -0.000007240 -0.000134016 9 1 0.000605106 0.000084645 0.000142955 10 1 0.000605364 -0.000085165 0.000143106 11 6 0.001727982 0.000183554 0.000257345 12 1 0.000181263 -0.000038046 0.000015859 13 6 0.001728743 -0.000185058 0.000258171 14 1 0.000181518 0.000037886 0.000016027 15 1 0.000272317 -0.000186605 0.000054485 16 1 0.000272467 0.000186274 0.000054477 ------------------------------------------------------------------- Cartesian Forces: Max 0.006502936 RMS 0.001758567 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 = 0.000000098 at pt 68 Maximum DWI gradient std dev = 0.003044894 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 = 0.28695 NET REACTION COORDINATE UP TO THIS POINT = 4.01705 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678274 -1.528404 0.577929 2 6 0 0.679585 1.527898 0.577899 3 6 0 -1.921620 -0.665890 -0.314106 4 1 0 -1.600986 -1.240080 -1.177467 5 1 0 -2.267620 -1.241633 0.540935 6 6 0 -1.921003 0.667411 -0.314330 7 1 0 -1.599831 1.241016 -1.177880 8 1 0 -2.266473 1.243763 0.540516 9 1 0 0.704007 2.608854 0.473470 10 1 0 0.701738 -2.609382 0.473514 11 6 0 1.338768 0.729875 -0.278245 12 1 0 1.893573 1.197765 -1.091049 13 6 0 1.338136 -0.730970 -0.278240 14 1 0 1.892510 -1.199349 -1.091056 15 1 0 0.127191 -1.140362 1.427736 16 1 0 0.128127 1.140356 1.427692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.056302 0.000000 3 C 2.880817 3.517762 0.000000 4 H 2.891292 3.992995 1.085307 0.000000 5 H 2.960050 4.044463 1.087332 1.843179 0.000000 6 C 3.517666 2.880897 1.333302 2.118004 2.120394 7 H 3.992783 2.891504 2.118005 2.481096 3.092542 8 H 4.044483 2.959964 2.120396 3.092541 2.485396 9 H 4.138656 1.086263 4.270614 4.780468 4.864295 10 H 1.086263 4.138656 3.358499 3.146945 3.269919 11 C 2.503819 1.343259 3.546770 3.651229 4.190934 12 H 3.419713 2.090010 4.316544 4.261749 5.092108 13 C 1.343259 2.503827 3.260603 3.115484 3.732734 14 H 2.090013 3.419719 3.928844 3.494802 4.468989 15 H 1.084639 2.854290 2.730708 3.127878 2.555737 16 H 2.854302 1.084640 3.240039 3.929779 3.492823 6 7 8 9 10 6 C 0.000000 7 H 1.085308 0.000000 8 H 1.087332 1.843177 0.000000 9 H 3.358647 3.147317 3.269820 0.000000 10 H 4.270462 4.780156 4.864309 5.218237 0.000000 11 C 3.260569 3.115441 3.732588 2.120981 3.481607 12 H 3.928812 3.494751 4.468793 2.419495 4.285172 13 C 3.546655 3.650990 4.190840 3.481610 2.120983 14 H 4.316362 4.261381 5.091951 4.285171 2.419506 15 H 3.240052 3.929732 3.492970 3.911516 1.843547 16 H 2.730797 3.128095 2.555756 1.843547 3.911525 11 12 13 14 15 11 C 0.000000 12 H 1.089670 0.000000 13 C 1.460845 2.165453 0.000000 14 H 2.165455 2.397115 1.089669 0.000000 15 H 2.806434 3.864093 2.131746 3.076384 0.000000 16 H 2.131752 3.076386 2.806454 3.864112 2.280718 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): 3.9994693 2.6737606 1.8539771 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1957529356 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.66D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexenets_opt_631g_irc.chk" B after Tr= 0.000140 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.565884419 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.91D-02 1.05D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.00D-02 3.62D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.87D-05 2.12D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D-07 8.49D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.28D-11 2.35D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.76D-14 3.01D-08. InvSVY: IOpt=1 It= 1 EMax= 6.94D-16 Solved reduced A of dimension 244 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004116851 -0.001038654 0.001138483 2 6 0.004116367 0.001034696 0.001137740 3 6 -0.005894183 0.000013625 -0.001402022 4 1 -0.000378948 0.000010219 -0.000063404 5 1 -0.000508950 0.000006604 -0.000123928 6 6 -0.005893847 -0.000008161 -0.001401567 7 1 -0.000378922 -0.000009816 -0.000063336 8 1 -0.000508901 -0.000006175 -0.000123850 9 1 0.000516989 0.000065320 0.000118298 10 1 0.000517210 -0.000065762 0.000118410 11 6 0.001720157 0.000144039 0.000262060 12 1 0.000168894 -0.000031535 0.000014058 13 6 0.001720688 -0.000145489 0.000262688 14 1 0.000169067 0.000031390 0.000014172 15 1 0.000258722 -0.000152884 0.000056118 16 1 0.000258806 0.000152582 0.000056080 ------------------------------------------------------------------- Cartesian Forces: Max 0.005894183 RMS 0.001579843 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 = 0.000000130 at pt 68 Maximum DWI gradient std dev = 0.002836639 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 = 0.28695 NET REACTION COORDINATE UP TO THIS POINT = 4.30400 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693532 -1.532015 0.582068 2 6 0 0.694840 1.531495 0.582035 3 6 0 -1.943763 -0.665707 -0.319243 4 1 0 -1.617574 -1.239965 -1.180627 5 1 0 -2.290466 -1.241437 0.535606 6 6 0 -1.943145 0.667249 -0.319465 7 1 0 -1.616417 1.240918 -1.181037 8 1 0 -2.289318 1.243587 0.535189 9 1 0 0.726400 2.612333 0.478391 10 1 0 0.724140 -2.612882 0.478439 11 6 0 1.345507 0.730404 -0.277230 12 1 0 1.901208 1.196501 -1.090507 13 6 0 1.344877 -0.731505 -0.277223 14 1 0 1.900150 -1.198092 -1.090510 15 1 0 0.138318 -1.146380 1.430543 16 1 0 0.139256 1.146361 1.430497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.063510 0.000000 3 C 2.918591 3.549961 0.000000 4 H 2.921232 4.016867 1.085428 0.000000 5 H 2.998473 4.074723 1.087399 1.843432 0.000000 6 C 3.549871 2.918662 1.332956 2.117796 2.120109 7 H 4.016661 2.921433 2.117797 2.480883 3.092458 8 H 4.074746 2.998380 2.120110 3.092457 2.485025 9 H 4.145775 1.086255 4.302503 4.804867 4.894518 10 H 1.086255 4.145775 3.397866 3.181356 3.312398 11 C 2.506393 1.342926 3.573540 3.671284 4.215349 12 H 3.420641 2.089244 4.341251 4.280924 5.114481 13 C 1.342925 2.506400 3.289566 3.138596 3.759846 14 H 2.089247 3.420646 3.956508 3.519127 4.495264 15 H 1.084844 2.863686 2.761858 3.148034 2.590162 16 H 2.863696 1.084845 3.268662 3.949553 3.522210 6 7 8 9 10 6 C 0.000000 7 H 1.085428 0.000000 8 H 1.087398 1.843430 0.000000 9 H 3.397999 3.181709 3.312287 0.000000 10 H 4.302361 4.804565 4.894538 5.225216 0.000000 11 C 3.289529 3.138548 3.759698 2.120357 3.483489 12 H 3.956470 3.519070 4.495065 2.417891 4.284680 13 C 3.573427 3.671049 4.215255 3.483492 2.120358 14 H 4.341074 4.280562 5.114327 4.284679 2.417899 15 H 3.268679 3.949511 3.522359 3.921780 1.843995 16 H 2.761939 3.148244 2.590174 1.843995 3.921787 11 12 13 14 15 11 C 0.000000 12 H 1.089711 0.000000 13 C 1.461910 2.165212 0.000000 14 H 2.165214 2.394593 1.089710 0.000000 15 H 2.810002 3.866855 2.131752 3.076107 0.000000 16 H 2.131758 3.076109 2.810019 3.866870 2.292741 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): 3.9859933 2.6231978 1.8279222 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4586175336 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.68D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexenets_opt_631g_irc.chk" B after Tr= 0.000070 0.000000 -0.000011 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. DSYEVD-2 returned Info= 6326 IAlg= 4 N= 110 NDim= 110 NE2= 2440084 trying DSYEV. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.566805859 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.86D-02 1.07D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D-02 3.72D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.86D-05 2.15D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D-07 8.66D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.17D-11 2.44D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.75D-14 2.99D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 243 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003612560 -0.000806267 0.000963371 2 6 0.003611935 0.000802831 0.000962671 3 6 -0.005323983 0.000005087 -0.001219631 4 1 -0.000346640 0.000009187 -0.000053807 5 1 -0.000474407 0.000005681 -0.000114114 6 6 -0.005323726 -0.000000225 -0.001219291 7 1 -0.000346604 -0.000008836 -0.000053746 8 1 -0.000474367 -0.000005286 -0.000114057 9 1 0.000437603 0.000049514 0.000097897 10 1 0.000437785 -0.000049889 0.000097982 11 6 0.001695553 0.000112085 0.000259035 12 1 0.000158317 -0.000025081 0.000013294 13 6 0.001695950 -0.000113490 0.000259477 14 1 0.000158422 0.000024951 0.000013359 15 1 0.000240785 -0.000121567 0.000053807 16 1 0.000240817 0.000121304 0.000053753 ------------------------------------------------------------------- Cartesian Forces: Max 0.005323983 RMS 0.001415324 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= -0.0000011761 Current lowest Hessian eigenvalue = 0.0000036525 Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000144 at pt 68 Maximum DWI gradient std dev = 0.002656600 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 = 0.28695 NET REACTION COORDINATE UP TO THIS POINT = 4.59094 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708461 -1.535110 0.585971 2 6 0 0.709766 1.534576 0.585935 3 6 0 -1.966082 -0.665560 -0.324222 4 1 0 -1.634414 -1.239852 -1.183629 5 1 0 -2.314239 -1.241248 0.530138 6 6 0 -1.965463 0.667122 -0.324442 7 1 0 -1.633256 1.240822 -1.184037 8 1 0 -2.313089 1.243418 0.529725 9 1 0 0.747529 2.615269 0.482955 10 1 0 0.745277 -2.615838 0.483007 11 6 0 1.352893 0.730872 -0.276119 12 1 0 1.909240 1.195397 -1.089900 13 6 0 1.352264 -0.731978 -0.276110 14 1 0 1.908187 -1.196994 -1.089901 15 1 0 0.149820 -1.151624 1.433412 16 1 0 0.150759 1.151593 1.433362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.069686 0.000000 3 C 2.955968 3.581780 0.000000 4 H 2.950886 4.040296 1.085539 0.000000 5 H 3.037464 4.105231 1.087457 1.843682 0.000000 6 C 3.581696 2.956031 1.332681 2.117627 2.119865 7 H 4.040095 2.951076 2.117628 2.480674 3.092379 8 H 4.105258 3.037365 2.119866 3.092379 2.484666 9 H 4.151841 1.086245 4.333481 4.828365 4.924366 10 H 1.086245 4.151841 3.436084 3.214645 3.354453 11 C 2.508618 1.342643 3.601101 3.692063 4.241128 12 H 3.421415 2.088589 4.366640 4.300780 5.138048 13 C 1.342642 2.508624 3.319360 3.162558 3.788488 14 H 2.088591 3.421420 3.984802 3.544100 4.522761 15 H 1.085032 2.871833 2.793309 3.168624 2.625933 16 H 2.871842 1.085033 3.297296 3.969193 3.552143 6 7 8 9 10 6 C 0.000000 7 H 1.085540 0.000000 8 H 1.087456 1.843680 0.000000 9 H 3.436204 3.214981 3.354332 0.000000 10 H 4.333348 4.828072 4.924392 5.231107 0.000000 11 C 3.319320 3.162507 3.788338 2.119814 3.485101 12 H 3.984762 3.544038 4.522560 2.416502 4.284198 13 C 3.600991 3.691830 4.241034 3.485104 2.119815 14 H 4.366465 4.300422 5.137895 4.284198 2.416509 15 H 3.297319 3.969156 3.552295 3.930663 1.844385 16 H 2.793382 3.168824 2.625935 1.844385 3.930669 11 12 13 14 15 11 C 0.000000 12 H 1.089746 0.000000 13 C 1.462850 2.165006 0.000000 14 H 2.165008 2.392391 1.089745 0.000000 15 H 2.813124 3.869259 2.131769 3.075876 0.000000 16 H 2.131773 3.075878 2.813139 3.869273 2.303218 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): 3.9743794 2.5733248 1.8022437 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.7359802934 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.70D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexenets_opt_631g_irc.chk" B after Tr= 0.000002 0.000000 -0.000019 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.567630214 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.82D-02 1.08D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D-02 3.83D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.84D-05 2.19D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D-07 8.79D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.02D-11 2.52D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.71D-14 2.96D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 243 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003154605 -0.000608814 0.000809242 2 6 0.003153867 0.000605881 0.000808593 3 6 -0.004792675 -0.000000541 -0.001054592 4 1 -0.000313043 0.000008495 -0.000043523 5 1 -0.000440360 0.000004989 -0.000105122 6 6 -0.004792504 0.000004816 -0.001054344 7 1 -0.000313007 -0.000008187 -0.000043476 8 1 -0.000440332 -0.000004621 -0.000105077 9 1 0.000368100 0.000036797 0.000081239 10 1 0.000368252 -0.000037110 0.000081310 11 6 0.001654061 0.000086399 0.000250492 12 1 0.000149509 -0.000019142 0.000013558 13 6 0.001654415 -0.000087759 0.000250801 14 1 0.000149573 0.000019025 0.000013590 15 1 0.000219771 -0.000093795 0.000048683 16 1 0.000219768 0.000093568 0.000048628 ------------------------------------------------------------------- Cartesian Forces: Max 0.004792675 RMS 0.001264762 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 = 0.000000146 at pt 45 Maximum DWI gradient std dev = 0.002516803 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28694 NET REACTION COORDINATE UP TO THIS POINT = 4.87789 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723038 -1.537698 0.589629 2 6 0 0.724340 1.537150 0.589590 3 6 0 -1.988560 -0.665441 -0.329029 4 1 0 -1.651322 -1.239740 -1.186391 5 1 0 -2.338954 -1.241067 0.524524 6 6 0 -1.987941 0.667023 -0.329248 7 1 0 -1.650162 1.240727 -1.186796 8 1 0 -2.337802 1.243257 0.524112 9 1 0 0.767415 2.617692 0.487211 10 1 0 0.765171 -2.618278 0.487268 11 6 0 1.360922 0.731284 -0.274920 12 1 0 1.917771 1.194470 -1.089161 13 6 0 1.360295 -0.732397 -0.274910 14 1 0 1.916721 -1.196074 -1.089160 15 1 0 0.161501 -1.156058 1.436206 16 1 0 0.162438 1.156015 1.436153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.074848 0.000000 3 C 2.992913 3.613183 0.000000 4 H 2.980035 4.063126 1.085642 0.000000 5 H 3.077015 4.135999 1.087508 1.843927 0.000000 6 C 3.613105 2.992967 1.332463 2.117486 2.119656 7 H 4.062931 2.980214 2.117487 2.480467 3.092305 8 H 4.136029 3.076910 2.119657 3.092305 2.484324 9 H 4.156888 1.086235 4.363554 4.850877 4.953881 10 H 1.086235 4.156888 3.473176 3.246681 3.396129 11 C 2.510502 1.342399 3.629435 3.713398 4.268297 12 H 3.422056 2.088041 4.392777 4.321256 5.162899 13 C 1.342399 2.510507 3.349962 3.187166 3.818676 14 H 2.088042 3.422059 4.013801 3.569635 4.551568 15 H 1.085203 2.878701 2.824805 3.189254 2.662831 16 H 2.878708 1.085203 3.325712 3.988371 3.582462 6 7 8 9 10 6 C 0.000000 7 H 1.085642 0.000000 8 H 1.087508 1.843926 0.000000 9 H 3.473284 3.247000 3.395999 0.000000 10 H 4.363430 4.850592 4.953912 5.235970 0.000000 11 C 3.349920 3.187111 3.818524 2.119346 3.486462 12 H 4.013758 3.569568 4.551366 2.415332 4.283767 13 C 3.629326 3.713167 4.268204 3.486464 2.119348 14 H 4.392605 4.320901 5.162746 4.283767 2.415338 15 H 3.325741 3.988339 3.582617 3.938136 1.844719 16 H 2.824869 3.189445 2.662824 1.844719 3.938141 11 12 13 14 15 11 C 0.000000 12 H 1.089775 0.000000 13 C 1.463681 2.164856 0.000000 14 H 2.164857 2.390544 1.089775 0.000000 15 H 2.815781 3.871298 2.131787 3.075691 0.000000 16 H 2.131791 3.075692 2.815795 3.871310 2.312073 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): 3.9646052 2.5242290 1.7769600 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0289311659 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.72D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexenets_opt_631g_irc.chk" B after Tr= -0.000062 0.000000 -0.000025 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.568365878 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.78D-02 1.09D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.03D-02 3.93D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.81D-05 2.22D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.96D-08 8.89D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.86D-11 2.59D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.65D-14 3.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 243 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002742092 -0.000447413 0.000673496 2 6 0.002741292 0.000444931 0.000672914 3 6 -0.004299582 -0.000004414 -0.000906029 4 1 -0.000279224 0.000008106 -0.000032846 5 1 -0.000407402 0.000004569 -0.000097211 6 6 -0.004299491 0.000008162 -0.000905852 7 1 -0.000279198 -0.000007841 -0.000032809 8 1 -0.000407383 -0.000004235 -0.000097174 9 1 0.000308486 0.000026743 0.000067606 10 1 0.000308621 -0.000027005 0.000067671 11 6 0.001596665 0.000065856 0.000238583 12 1 0.000142111 -0.000014029 0.000014661 13 6 0.001597041 -0.000067152 0.000238819 14 1 0.000142161 0.000013921 0.000014679 15 1 0.000196913 -0.000070136 0.000041769 16 1 0.000196897 0.000069937 0.000041724 ------------------------------------------------------------------- Cartesian Forces: Max 0.004299582 RMS 0.001127467 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 = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.002438304 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28694 NET REACTION COORDINATE UP TO THIS POINT = 5.16483 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737243 -1.539808 0.593028 2 6 0 0.738540 1.539248 0.592986 3 6 0 -2.011172 -0.665345 -0.333651 4 1 0 -1.668106 -1.239629 -1.188826 5 1 0 -2.364642 -1.240894 0.518744 6 6 0 -2.010552 0.666946 -0.333869 7 1 0 -1.666945 1.240631 -1.189230 8 1 0 -2.363489 1.243104 0.518335 9 1 0 0.786121 2.619646 0.491199 10 1 0 0.783885 -2.620249 0.491260 11 6 0 1.369579 0.731648 -0.273639 12 1 0 1.926901 1.193723 -1.088220 13 6 0 1.368954 -0.732769 -0.273628 14 1 0 1.925856 -1.195334 -1.088217 15 1 0 0.173168 -1.159693 1.438799 16 1 0 0.174103 1.159638 1.438743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.079056 0.000000 3 C 3.029390 3.644146 0.000000 4 H 3.008457 4.085211 1.085736 0.000000 5 H 3.117139 4.167066 1.087554 1.844169 0.000000 6 C 3.644074 3.029435 1.332291 2.117368 2.119476 7 H 4.085021 3.008625 2.117369 2.480260 3.092235 8 H 4.167099 3.117027 2.119477 3.092235 2.483998 9 H 4.160987 1.086225 4.392765 4.872341 4.983154 10 H 1.086225 4.160987 3.509198 3.277355 3.437528 11 C 2.512066 1.342187 3.658506 3.735107 4.296882 12 H 3.422583 2.087593 4.419720 4.342280 5.189127 13 C 1.342186 2.512071 3.381331 3.212200 3.850426 14 H 2.087594 3.422586 4.043569 3.595642 4.581787 15 H 1.085355 2.884324 2.856099 3.209532 2.700662 16 H 2.884331 1.085356 3.353710 4.006786 3.613057 6 7 8 9 10 6 C 0.000000 7 H 1.085736 0.000000 8 H 1.087554 1.844168 0.000000 9 H 3.509295 3.277660 3.437389 0.000000 10 H 4.392649 4.872063 4.983191 5.239895 0.000000 11 C 3.381286 3.212140 3.850273 2.118947 3.487595 12 H 4.043523 3.595571 4.581583 2.414373 4.283412 13 C 3.658400 3.734878 4.296790 3.487597 2.118948 14 H 4.419551 4.341929 5.188975 4.283412 2.414379 15 H 3.353744 4.006758 3.613214 3.944243 1.845001 16 H 2.856155 3.209713 2.700647 1.845001 3.944249 11 12 13 14 15 11 C 0.000000 12 H 1.089799 0.000000 13 C 1.464417 2.164771 0.000000 14 H 2.164773 2.389057 1.089799 0.000000 15 H 2.817981 3.872979 2.131801 3.075548 0.000000 16 H 2.131805 3.075549 2.817993 3.872991 2.319331 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): 3.9566001 2.4759994 1.7520809 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.3381350871 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.74D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexenets_opt_631g_irc.chk" B after Tr= -0.000121 0.000000 -0.000028 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.569020871 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.75D-02 1.09D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.03D-02 4.02D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.79D-05 2.26D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.74D-08 8.96D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.68D-11 2.64D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.58D-14 3.11D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 243 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002372959 -0.000320303 0.000554010 2 6 0.002372151 0.000318198 0.000553516 3 6 -0.003844147 -0.000007451 -0.000773099 4 1 -0.000246080 0.000008034 -0.000021972 5 1 -0.000375757 0.000004490 -0.000090600 6 6 -0.003844118 0.000010742 -0.000772966 7 1 -0.000246066 -0.000007805 -0.000021942 8 1 -0.000375747 -0.000004186 -0.000090569 9 1 0.000258031 0.000018946 0.000056288 10 1 0.000258162 -0.000019162 0.000056350 11 6 0.001525704 0.000049515 0.000225086 12 1 0.000135637 -0.000009875 0.000016297 13 6 0.001526128 -0.000050739 0.000225309 14 1 0.000135696 0.000009777 0.000016320 15 1 0.000173728 -0.000050797 0.000033998 16 1 0.000173722 0.000050617 0.000033974 ------------------------------------------------------------------- Cartesian Forces: Max 0.003844147 RMS 0.001002655 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 = 0.000000137 at pt 67 Maximum DWI gradient std dev = 0.002477443 at pt 72 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 = 0.28694 NET REACTION COORDINATE UP TO THIS POINT = 5.45178 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751059 -1.541486 0.596151 2 6 0 0.752351 1.540914 0.596106 3 6 0 -2.033891 -0.665267 -0.338072 4 1 0 -1.684578 -1.239516 -1.190847 5 1 0 -2.391343 -1.240729 0.512773 6 6 0 -2.033271 0.666887 -0.338290 7 1 0 -1.683416 1.240533 -1.191249 8 1 0 -2.390189 1.242961 0.512366 9 1 0 0.803728 2.621186 0.494936 10 1 0 0.801502 -2.621804 0.495001 11 6 0 1.378840 0.731971 -0.272277 12 1 0 1.936716 1.193146 -1.087014 13 6 0 1.378218 -0.733099 -0.272263 14 1 0 1.935676 -1.194764 -1.087009 15 1 0 0.184662 -1.162577 1.441085 16 1 0 0.185597 1.162511 1.441028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.082400 0.000000 3 C 3.065368 3.674652 0.000000 4 H 3.035931 4.106411 1.085821 0.000000 5 H 3.157862 4.198487 1.087597 1.844408 0.000000 6 C 3.674586 3.065405 1.332154 2.117266 2.119322 7 H 4.106226 3.036088 2.117266 2.480049 3.092170 8 H 4.198524 3.157744 2.119322 3.092170 2.483691 9 H 4.164235 1.086215 4.421171 4.892703 5.012303 10 H 1.086215 4.164235 3.544221 3.306569 3.478784 11 C 2.513341 1.342000 3.688270 3.757001 4.326907 12 H 3.423016 2.087236 4.447508 4.363759 5.216815 13 C 1.341999 2.513346 3.413417 3.237433 3.883756 14 H 2.087237 3.423020 4.074154 3.622019 4.613513 15 H 1.085491 2.888793 2.886988 3.229094 2.739283 16 H 2.888800 1.085492 3.381138 4.024184 3.643877 6 7 8 9 10 6 C 0.000000 7 H 1.085821 0.000000 8 H 1.087596 1.844407 0.000000 9 H 3.544307 3.306857 3.478636 0.000000 10 H 4.421063 4.892433 5.012345 5.242990 0.000000 11 C 3.413370 3.237368 3.883600 2.118608 3.488530 12 H 4.074105 3.621942 4.613307 2.413612 4.283144 13 C 3.688167 3.756775 4.326817 3.488532 2.118609 14 H 4.447344 4.363411 5.216666 4.283144 2.413618 15 H 3.381175 4.024157 3.644035 3.949089 1.845240 16 H 2.887038 3.229269 2.739263 1.845239 3.949094 11 12 13 14 15 11 C 0.000000 12 H 1.089819 0.000000 13 C 1.465070 2.164754 0.000000 14 H 2.164755 2.387910 1.089818 0.000000 15 H 2.819749 3.874327 2.131805 3.075442 0.000000 16 H 2.131808 3.075443 2.819761 3.874338 2.325088 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): 3.9502581 2.4287196 1.7276096 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.6638813691 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.76D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexenets_opt_631g_irc.chk" B after Tr= -0.000173 0.000000 -0.000030 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.569602808 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.72D-02 1.10D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D-02 4.12D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.76D-05 2.29D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.53D-08 9.03D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.49D-11 2.68D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.49D-14 3.17D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 243 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002045143 -0.000223447 0.000449352 2 6 0.002044390 0.000221639 0.000448964 3 6 -0.003426278 -0.000010315 -0.000655138 4 1 -0.000214440 0.000008337 -0.000010981 5 1 -0.000345536 0.000004811 -0.000085466 6 6 -0.003426283 0.000013230 -0.000655031 7 1 -0.000214436 -0.000008139 -0.000010955 8 1 -0.000345535 -0.000004535 -0.000085440 9 1 0.000215622 0.000013025 0.000046685 10 1 0.000215757 -0.000013203 0.000046746 11 6 0.001444369 0.000036531 0.000211216 12 1 0.000129504 -0.000006680 0.000018094 13 6 0.001444839 -0.000037676 0.000211462 14 1 0.000129587 0.000006590 0.000018133 15 1 0.000151638 -0.000035656 0.000026179 16 1 0.000151658 0.000035489 0.000026180 ------------------------------------------------------------------- Cartesian Forces: Max 0.003426283 RMS 0.000889705 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 = 0.000000134 at pt 67 Maximum DWI gradient std dev = 0.002723688 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 = 0.28695 NET REACTION COORDINATE UP TO THIS POINT = 5.73872 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764474 -1.542786 0.598980 2 6 0 0.765762 1.542202 0.598933 3 6 0 -2.056690 -0.665204 -0.342281 4 1 0 -1.700552 -1.239399 -1.192365 5 1 0 -2.419101 -1.240576 0.506576 6 6 0 -2.056071 0.666844 -0.342498 7 1 0 -1.699389 1.240431 -1.192765 8 1 0 -2.417948 1.242829 0.506170 9 1 0 0.820316 2.622369 0.498419 10 1 0 0.818102 -2.623002 0.498489 11 6 0 1.388675 0.732259 -0.270830 12 1 0 1.947265 1.192722 -1.085501 13 6 0 1.388057 -0.733394 -0.270815 14 1 0 1.946233 -1.194347 -1.085492 15 1 0 0.195870 -1.164786 1.442994 16 1 0 0.196806 1.164708 1.442937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.084988 0.000000 3 C 3.100822 3.704694 0.000000 4 H 3.062240 4.126591 1.085899 0.000000 5 H 3.199222 4.230335 1.087636 1.844645 0.000000 6 C 3.704635 3.100852 1.332047 2.117174 2.119190 7 H 4.126411 3.062387 2.117175 2.479830 3.092109 8 H 4.230376 3.199099 2.119190 3.092109 2.483405 9 H 4.166743 1.086205 4.448829 4.911901 5.041451 10 H 1.086205 4.166743 3.578309 3.334211 3.520036 11 C 2.514364 1.341833 3.718676 3.778887 4.358394 12 H 3.423372 2.086961 4.476150 4.385567 5.246027 13 C 1.341833 2.514368 3.446163 3.262637 3.918676 14 H 2.086962 3.423375 4.105576 3.648629 4.646823 15 H 1.085612 2.892231 2.917330 3.247629 2.778614 16 H 2.892237 1.085612 3.407907 4.040361 3.674933 6 7 8 9 10 6 C 0.000000 7 H 1.085900 0.000000 8 H 1.087636 1.844644 0.000000 9 H 3.578383 3.334482 3.519878 0.000000 10 H 4.448731 4.911640 5.041500 5.245371 0.000000 11 C 3.446112 3.262567 3.918519 2.118323 3.489295 12 H 4.105521 3.648543 4.646613 2.413029 4.282964 13 C 3.718577 3.778664 4.358307 3.489297 2.118324 14 H 4.475993 4.385227 5.245884 4.282964 2.413034 15 H 3.407944 4.040334 3.675091 3.952809 1.845442 16 H 2.917379 3.247802 2.778592 1.845441 3.952814 11 12 13 14 15 11 C 0.000000 12 H 1.089834 0.000000 13 C 1.465653 2.164797 0.000000 14 H 2.164799 2.387069 1.089834 0.000000 15 H 2.821127 3.875373 2.131795 3.075368 0.000000 16 H 2.131798 3.075368 2.821137 3.875383 2.329495 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): 3.9454514 2.3824634 1.7035468 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.0062058972 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.77D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexenets_opt_631g_irc.chk" B after Tr= -0.000219 0.000000 -0.000030 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.570119012 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.69D-02 1.11D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D-02 4.22D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.74D-05 2.32D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.32D-08 9.07D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.29D-11 2.71D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.40D-14 3.22D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 243 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001757678 -0.000151890 0.000358852 2 6 0.001757044 0.000150311 0.000358577 3 6 -0.003046634 -0.000013302 -0.000551565 4 1 -0.000185046 0.000009092 0.000000168 5 1 -0.000316897 0.000005610 -0.000081988 6 6 -0.003046630 0.000015918 -0.000551467 7 1 -0.000185049 -0.000008917 0.000000193 8 1 -0.000316899 -0.000005357 -0.000081964 9 1 0.000180147 0.000008640 0.000038385 10 1 0.000180284 -0.000008786 0.000038443 11 6 0.001356140 0.000026216 0.000197472 12 1 0.000123203 -0.000004348 0.000019692 13 6 0.001356624 -0.000027294 0.000197752 14 1 0.000123314 0.000004263 0.000019752 15 1 0.000131337 -0.000024277 0.000018834 16 1 0.000131383 0.000024121 0.000018863 ------------------------------------------------------------------- Cartesian Forces: Max 0.003046634 RMS 0.000788327 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 = 0.000000135 at pt 67 Maximum DWI gradient std dev = 0.003259109 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 = 0.28695 NET REACTION COORDINATE UP TO THIS POINT = 6.02567 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777487 -1.543765 0.601504 2 6 0 0.778770 1.543169 0.601455 3 6 0 -2.079542 -0.665153 -0.346265 4 1 0 -1.715843 -1.239276 -1.193282 5 1 0 -2.447971 -1.240433 0.500109 6 6 0 -2.078922 0.666812 -0.346481 7 1 0 -1.714680 1.240323 -1.193680 8 1 0 -2.446817 1.242710 0.499705 9 1 0 0.835966 2.623253 0.501631 10 1 0 0.833765 -2.623900 0.501706 11 6 0 1.399048 0.732514 -0.269300 12 1 0 1.958564 1.192428 -1.083661 13 6 0 1.398434 -0.733657 -0.269282 14 1 0 1.957544 -1.194061 -1.083645 15 1 0 0.206713 -1.166410 1.444477 16 1 0 0.207655 1.166320 1.444424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.086934 0.000000 3 C 3.135735 3.734274 0.000000 4 H 3.087178 4.145621 1.085971 0.000000 5 H 3.241276 4.262694 1.087674 1.844881 0.000000 6 C 3.734220 3.135759 1.331965 2.117090 2.119078 7 H 4.145447 3.087316 2.117091 2.479599 3.092052 8 H 4.262738 3.241147 2.119079 3.092051 2.483143 9 H 4.168625 1.086194 4.475793 4.929868 5.070731 10 H 1.086194 4.168625 3.611523 3.360159 3.561428 11 C 2.515171 1.341685 3.749664 3.800559 4.391362 12 H 3.423664 2.086755 4.505625 4.407547 5.276806 13 C 1.341685 2.515175 3.479502 3.287575 3.955200 14 H 2.086756 3.423667 4.137817 3.675301 4.681771 15 H 1.085718 2.894780 2.947029 3.264860 2.818627 16 H 2.894786 1.085718 3.433967 4.055149 3.706284 6 7 8 9 10 6 C 0.000000 7 H 1.085971 0.000000 8 H 1.087674 1.844880 0.000000 9 H 3.611582 3.360413 3.561259 0.000000 10 H 4.475707 4.929617 5.070788 5.247153 0.000000 11 C 3.479447 3.287499 3.955040 2.118086 3.489916 12 H 4.137753 3.675203 4.681554 2.412599 4.282864 13 C 3.749570 3.800340 4.391278 3.489918 2.118087 14 H 4.505476 4.407217 5.276669 4.282864 2.412603 15 H 3.434001 4.055119 3.706437 3.955561 1.845613 16 H 2.947081 3.265034 2.818608 1.845613 3.955565 11 12 13 14 15 11 C 0.000000 12 H 1.089845 0.000000 13 C 1.466172 2.164893 0.000000 14 H 2.164895 2.386490 1.089845 0.000000 15 H 2.822163 3.876155 2.131770 3.075317 0.000000 16 H 2.131772 3.075317 2.822172 3.876163 2.332730 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): 3.9420406 2.3372945 1.6798935 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 208.3650105422 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.78D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexenets_opt_631g_irc.chk" B after Tr= -0.000258 0.000000 -0.000030 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.570576636 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.67D-02 1.12D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-02 4.32D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.72D-05 2.36D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.11D-08 9.11D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.10D-11 2.73D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.32D-14 3.28D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 243 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001509513 -0.000100571 0.000281883 2 6 0.001509041 0.000099171 0.000281713 3 6 -0.002705953 -0.000016750 -0.000461587 4 1 -0.000158475 0.000010375 0.000011641 5 1 -0.000290156 0.000006984 -0.000080404 6 6 -0.002705878 0.000019130 -0.000461485 7 1 -0.000158479 -0.000010217 0.000011667 8 1 -0.000290154 -0.000006748 -0.000080380 9 1 0.000150729 0.000005498 0.000031186 10 1 0.000150859 -0.000005620 0.000031239 11 6 0.001264680 0.000018158 0.000183992 12 1 0.000116553 -0.000002739 0.000020891 13 6 0.001265135 -0.000019185 0.000184291 14 1 0.000116679 0.000002657 0.000020968 15 1 0.000112921 -0.000016119 0.000012165 16 1 0.000112983 0.000015976 0.000012219 ------------------------------------------------------------------- Cartesian Forces: Max 0.002705953 RMS 0.000698328 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 = 0.000000136 at pt 67 Maximum DWI gradient std dev = 0.004221807 at pt 17 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 = 0.28695 NET REACTION COORDINATE UP TO THIS POINT = 6.31262 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790101 -1.544481 0.603710 2 6 0 0.791381 1.543872 0.603660 3 6 0 -2.102417 -0.665111 -0.350010 4 1 0 -1.730259 -1.239147 -1.193490 5 1 0 -2.478025 -1.240300 0.493312 6 6 0 -2.101797 0.666791 -0.350225 7 1 0 -1.729094 1.240207 -1.193886 8 1 0 -2.476869 1.242602 0.492910 9 1 0 0.850762 2.623894 0.504548 10 1 0 0.848573 -2.624554 0.504628 11 6 0 1.409913 0.732742 -0.267688 12 1 0 1.970604 1.192241 -1.081486 13 6 0 1.409303 -0.733894 -0.267668 14 1 0 1.969597 -1.193883 -1.081462 15 1 0 0.217125 -1.167549 1.445497 16 1 0 0.218075 1.167446 1.445450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.088353 0.000000 3 C 3.170100 3.763397 0.000000 4 H 3.110527 4.163366 1.086038 0.000000 5 H 3.284108 4.295673 1.087711 1.845117 0.000000 6 C 3.763348 3.170117 1.331902 2.117010 2.118984 7 H 4.163194 3.110656 2.117011 2.479354 3.091997 8 H 4.295719 3.283974 2.118984 3.091997 2.482902 9 H 4.169995 1.086184 4.502120 4.946523 5.100288 10 H 1.086184 4.169995 3.643922 3.384278 3.603130 11 C 2.515799 1.341553 3.781168 3.821798 4.425842 12 H 3.423904 2.086607 4.535892 4.429513 5.309194 13 C 1.341552 2.515802 3.513359 3.311990 3.993352 14 H 2.086608 3.423907 4.170842 3.701829 4.718412 15 H 1.085811 2.896595 2.975998 3.280501 2.859333 16 H 2.896599 1.085811 3.459281 4.068378 3.738016 6 7 8 9 10 6 C 0.000000 7 H 1.086038 0.000000 8 H 1.087710 1.845116 0.000000 9 H 3.643966 3.384512 3.602948 0.000000 10 H 4.502045 4.946282 5.100353 5.248449 0.000000 11 C 3.513299 3.311908 3.993188 2.117889 3.490417 12 H 4.170766 3.701716 4.718186 2.412297 4.282830 13 C 3.781078 3.821583 4.425760 3.490419 2.117890 14 H 4.535754 4.429194 5.309065 4.282831 2.412301 15 H 3.459309 4.068342 3.738162 3.957514 1.845760 16 H 2.976056 3.280679 2.859319 1.845759 3.957518 11 12 13 14 15 11 C 0.000000 12 H 1.089853 0.000000 13 C 1.466636 2.165030 0.000000 14 H 2.165031 2.386125 1.089853 0.000000 15 H 2.822916 3.876718 2.131732 3.075285 0.000000 16 H 2.131734 3.075285 2.822923 3.876724 2.334995 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): 3.9398862 2.2932662 1.6566505 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 207.7401406116 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.79D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexenets_opt_631g_irc.chk" B after Tr= -0.000293 0.000000 -0.000031 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.570982666 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.65D-02 1.13D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.07D-02 4.42D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.70D-05 2.39D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.90D-08 9.13D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.91D-11 2.74D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.24D-14 3.32D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 243 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001298249 -0.000064963 0.000217196 2 6 0.001297950 0.000063714 0.000217109 3 6 -0.002404230 -0.000020970 -0.000384146 4 1 -0.000135066 0.000012300 0.000023798 5 1 -0.000265503 0.000009039 -0.000081046 6 6 -0.002404018 0.000023155 -0.000384030 7 1 -0.000135061 -0.000012159 0.000023829 8 1 -0.000265488 -0.000008814 -0.000081018 9 1 0.000126625 0.000003336 0.000024984 10 1 0.000126736 -0.000003439 0.000025030 11 6 0.001173566 0.000012129 0.000171023 12 1 0.000109740 -0.000001701 0.000021714 13 6 0.001173960 -0.000013122 0.000171307 14 1 0.000109863 0.000001619 0.000021799 15 1 0.000096306 -0.000010622 0.000006190 16 1 0.000096370 0.000010497 0.000006261 ------------------------------------------------------------------- Cartesian Forces: Max 0.002404230 RMS 0.000619344 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 = 0.000000133 at pt 45 Maximum DWI gradient std dev = 0.005828352 at pt 13 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 = 0.28695 NET REACTION COORDINATE UP TO THIS POINT = 6.59956 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802325 -1.544990 0.605590 2 6 0 0.803602 1.544370 0.605539 3 6 0 -2.125287 -0.665076 -0.353501 4 1 0 -1.743594 -1.239009 -1.192860 5 1 0 -2.509361 -1.240175 0.486107 6 6 0 -2.124664 0.666777 -0.353714 7 1 0 -1.742424 1.240083 -1.193253 8 1 0 -2.508201 1.242505 0.485708 9 1 0 0.864796 2.624346 0.507144 10 1 0 0.862620 -2.625019 0.507229 11 6 0 1.421224 0.732945 -0.266000 12 1 0 1.983376 1.192136 -1.078969 13 6 0 1.420618 -0.734106 -0.265977 14 1 0 1.982382 -1.193789 -1.078937 15 1 0 0.227027 -1.168311 1.446009 16 1 0 0.227987 1.168197 1.445968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.089361 0.000000 3 C 3.203906 3.792071 0.000000 4 H 3.132052 4.179671 1.086100 0.000000 5 H 3.327831 4.329398 1.087747 1.845354 0.000000 6 C 3.792024 3.203917 1.331854 2.116932 2.118905 7 H 4.179500 3.132171 2.116932 2.479093 3.091945 8 H 4.329444 3.327691 2.118905 3.091945 2.482680 9 H 4.170966 1.086174 4.527870 4.961776 5.130293 10 H 1.086174 4.170966 3.675571 3.406417 3.645339 11 C 2.516285 1.341435 3.813117 3.842362 4.461880 12 H 3.424103 2.086505 4.566908 4.451263 5.343247 13 C 1.341435 2.516288 3.547656 3.335607 4.033172 14 H 2.086506 3.424105 4.204609 3.727991 4.756813 15 H 1.085891 2.897839 3.004141 3.294234 2.900758 16 H 2.897841 1.085891 3.483802 4.079851 3.770234 6 7 8 9 10 6 C 0.000000 7 H 1.086100 0.000000 8 H 1.087747 1.845354 0.000000 9 H 3.675599 3.406631 3.645142 0.000000 10 H 4.527805 4.961543 5.130365 5.249365 0.000000 11 C 3.547590 3.335515 4.033002 2.117725 3.490823 12 H 4.204520 3.727861 4.756576 2.412094 4.282849 13 C 3.813030 3.842148 4.461798 3.490824 2.117725 14 H 4.566781 4.450953 5.343125 4.282850 2.412096 15 H 3.483820 4.079805 3.770369 3.958846 1.845883 16 H 3.004204 3.294416 2.900749 1.845883 3.958848 11 12 13 14 15 11 C 0.000000 12 H 1.089858 0.000000 13 C 1.467051 2.165194 0.000000 14 H 2.165195 2.385926 1.089858 0.000000 15 H 2.823447 3.877111 2.131687 3.075268 0.000000 16 H 2.131688 3.075268 2.823452 3.877115 2.336508 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): 3.9388563 2.2504234 1.6338185 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 207.1314344882 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.80D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexenets_opt_631g_irc.chk" B after Tr= -0.000323 0.000000 -0.000032 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.571343735 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.63D-02 1.13D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D-02 4.52D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.69D-05 2.42D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.71D-08 9.15D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.73D-11 2.75D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.17D-14 3.34D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 243 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001119665 -0.000041261 0.000162888 2 6 0.001119513 0.000040149 0.000162857 3 6 -0.002139355 -0.000026463 -0.000317843 4 1 -0.000115068 0.000015028 0.000037115 5 1 -0.000242772 0.000011908 -0.000084271 6 6 -0.002138955 0.000028474 -0.000317710 7 1 -0.000115044 -0.000014908 0.000037154 8 1 -0.000242736 -0.000011687 -0.000084234 9 1 0.000107070 0.000001922 0.000019673 10 1 0.000107154 -0.000002012 0.000019710 11 6 0.001085574 0.000007956 0.000158976 12 1 0.000103103 -0.000001097 0.000022341 13 6 0.001085903 -0.000008921 0.000159216 14 1 0.000103208 0.000001015 0.000022422 15 1 0.000081342 -0.000007177 0.000000815 16 1 0.000081399 0.000007072 0.000000892 ------------------------------------------------------------------- Cartesian Forces: Max 0.002139355 RMS 0.000550541 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 = 0.000000123 at pt 68 Maximum DWI gradient std dev = 0.008329300 at pt 13 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 = 0.28695 NET REACTION COORDINATE UP TO THIS POINT = 6.88651 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814164 -1.545349 0.607128 2 6 0 0.815440 1.544717 0.607078 3 6 0 -2.148121 -0.665047 -0.356722 4 1 0 -1.755638 -1.238863 -1.191247 5 1 0 -2.542086 -1.240058 0.478399 6 6 0 -2.147493 0.666770 -0.356934 7 1 0 -1.754459 1.239950 -1.191637 8 1 0 -2.540917 1.242417 0.478003 9 1 0 0.878165 2.624659 0.509395 10 1 0 0.875998 -2.625346 0.509483 11 6 0 1.432936 0.733126 -0.264235 12 1 0 1.996883 1.192090 -1.076093 13 6 0 1.432333 -0.734299 -0.264210 14 1 0 1.995902 -1.193754 -1.076052 15 1 0 0.236324 -1.168806 1.445954 16 1 0 0.237294 1.168680 1.445920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.090067 0.000000 3 C 3.237139 3.820296 0.000000 4 H 3.151502 4.194369 1.086159 0.000000 5 H 3.372564 4.364002 1.087783 1.845595 0.000000 6 C 3.820248 3.237141 1.331817 2.116853 2.118838 7 H 4.194195 3.151609 2.116853 2.478814 3.091895 8 H 4.364044 3.372414 2.118838 3.091895 2.482476 9 H 4.171645 1.086164 4.553102 4.975531 5.160922 10 H 1.086164 4.171645 3.706532 3.426416 3.688264 11 C 2.516665 1.341330 3.845441 3.862007 4.499529 12 H 3.424271 2.086436 4.598642 4.472606 5.379036 13 C 1.341330 2.516667 3.582319 3.358146 4.074711 14 H 2.086437 3.424273 4.239091 3.753579 4.797061 15 H 1.085962 2.898671 3.031335 3.305700 2.942925 16 H 2.898673 1.085962 3.507460 4.089339 3.803034 6 7 8 9 10 6 C 0.000000 7 H 1.086159 0.000000 8 H 1.087783 1.845595 0.000000 9 H 3.706543 3.426607 3.688048 0.000000 10 H 4.553044 4.975302 5.160997 5.250006 0.000000 11 C 3.582244 3.358040 4.074531 2.117586 3.491154 12 H 4.238986 3.753426 4.796809 2.411961 4.282903 13 C 3.845354 3.861790 4.499445 3.491155 2.117586 14 H 4.598522 4.472302 5.378917 4.282903 2.411962 15 H 3.507468 4.089280 3.803156 3.959732 1.845988 16 H 3.031403 3.305884 2.942916 1.845988 3.959734 11 12 13 14 15 11 C 0.000000 12 H 1.089861 0.000000 13 C 1.467425 2.165374 0.000000 14 H 2.165375 2.385845 1.089861 0.000000 15 H 2.823822 3.877385 2.131641 3.075264 0.000000 16 H 2.131642 3.075264 2.823825 3.877388 2.337486 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): 3.9388370 2.2088047 1.6113986 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 206.5387886450 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.81D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexenets_opt_631g_irc.chk" B after Tr= -0.000348 0.000000 -0.000033 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.571665805 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.61D-02 1.14D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-02 4.62D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.67D-05 2.45D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.52D-08 9.15D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.56D-11 2.76D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.11D-14 3.34D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 243 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000968156 -0.000026246 0.000116849 2 6 0.000968106 0.000025263 0.000116854 3 6 -0.001906703 -0.000033868 -0.000260993 4 1 -0.000098699 0.000018717 0.000052041 5 1 -0.000221420 0.000015781 -0.000090406 6 6 -0.001906087 0.000035708 -0.000260846 7 1 -0.000098654 -0.000018622 0.000052094 8 1 -0.000221358 -0.000015558 -0.000090352 9 1 0.000091201 0.000001058 0.000015126 10 1 0.000091260 -0.000001138 0.000015154 11 6 0.001002079 0.000005394 0.000148205 12 1 0.000096888 -0.000000818 0.000022995 13 6 0.001002355 -0.000006324 0.000148390 14 1 0.000096969 0.000000738 0.000023066 15 1 0.000067928 -0.000005198 -0.000004128 16 1 0.000067978 0.000005112 -0.000004050 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906703 RMS 0.000490538 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 = 0.000000104 at pt 68 Maximum DWI gradient std dev = 0.012087020 at pt 13 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 = 0.28695 NET REACTION COORDINATE UP TO THIS POINT = 7.17346 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825612 -1.545608 0.608308 2 6 0 0.826888 1.544964 0.608258 3 6 0 -2.170884 -0.665022 -0.359656 4 1 0 -1.766190 -1.238711 -1.188492 5 1 0 -2.576305 -1.239946 0.470074 6 6 0 -2.170248 0.666767 -0.359866 7 1 0 -1.764997 1.239809 -1.188877 8 1 0 -2.575121 1.242339 0.469683 9 1 0 0.890951 2.624882 0.511275 10 1 0 0.888792 -2.625581 0.511367 11 6 0 1.445010 0.733290 -0.262390 12 1 0 2.011149 1.192081 -1.072821 13 6 0 1.444410 -0.734474 -0.262363 14 1 0 2.010180 -1.193758 -1.072772 15 1 0 0.244907 -1.169131 1.445264 16 1 0 0.245887 1.168995 1.445237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.090573 0.000000 3 C 3.269767 3.848056 0.000000 4 H 3.168614 4.207281 1.086216 0.000000 5 H 3.418418 4.399607 1.087821 1.845841 0.000000 6 C 3.848005 3.269758 1.331789 2.116774 2.118782 7 H 4.207099 3.168703 2.116774 2.478521 3.091848 8 H 4.399642 3.418252 2.118782 3.091848 2.482285 9 H 4.172130 1.086154 4.577862 4.987681 5.192346 10 H 1.086154 4.172130 3.736856 3.444105 3.732102 11 C 2.516972 1.341238 3.878070 3.880498 4.538848 12 H 3.424417 2.086392 4.631073 4.493375 5.416642 13 C 1.341237 2.516973 3.617269 3.379337 4.118023 14 H 2.086392 3.424419 4.274271 3.778410 4.839251 15 H 1.086024 2.899241 3.057435 3.314517 2.985841 16 H 2.899242 1.086024 3.530162 4.096588 3.836497 6 7 8 9 10 6 C 0.000000 7 H 1.086216 0.000000 8 H 1.087821 1.845841 0.000000 9 H 3.736849 3.444271 3.731864 0.000000 10 H 4.577808 4.987451 5.192421 5.250463 0.000000 11 C 3.617183 3.379213 4.117828 2.117465 3.491432 12 H 4.274148 3.778230 4.838979 2.411872 4.282976 13 C 3.877980 3.880272 4.538756 3.491433 2.117465 14 H 4.630957 4.493071 5.416522 4.282976 2.411872 15 H 3.530154 4.096512 3.836600 3.960334 1.846076 16 H 3.057505 3.314699 2.985828 1.846076 3.960335 11 12 13 14 15 11 C 0.000000 12 H 1.089863 0.000000 13 C 1.467765 2.165560 0.000000 14 H 2.165560 2.385838 1.089863 0.000000 15 H 2.824100 3.877588 2.131601 3.075273 0.000000 16 H 2.131602 3.075273 2.824102 3.877590 2.338127 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): 3.9397410 2.1684457 1.5893948 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 205.9622526145 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.82D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexenets_opt_631g_irc.chk" B after Tr= -0.000370 0.000000 -0.000036 Rot= 1.000000 0.000000 0.000094 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.571953911 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.59D-02 1.15D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-02 4.73D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.66D-05 2.47D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.34D-08 9.16D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.40D-11 2.77D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.05D-14 3.34D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 243 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000837871 -0.000017162 0.000077328 2 6 0.000837888 0.000016302 0.000077365 3 6 -0.001700440 -0.000043851 -0.000211925 4 1 -0.000086147 0.000023533 0.000069023 5 1 -0.000200569 0.000020888 -0.000099762 6 6 -0.001699618 0.000045518 -0.000211775 7 1 -0.000086084 -0.000023470 0.000069097 8 1 -0.000200490 -0.000020658 -0.000099683 9 1 0.000078153 0.000000577 0.000011226 10 1 0.000078194 -0.000000648 0.000011248 11 6 0.000923226 0.000004069 0.000138741 12 1 0.000091080 -0.000000789 0.000023835 13 6 0.000923469 -0.000004949 0.000138882 14 1 0.000091143 0.000000713 0.000023897 15 1 0.000056138 -0.000004207 -0.000008787 16 1 0.000056185 0.000004134 -0.000008710 ------------------------------------------------------------------- Cartesian Forces: Max 0.001700440 RMS 0.000437742 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 = 0.000000088 at pt 37 Maximum DWI gradient std dev = 0.017556837 at pt 17 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 = 0.28694 NET REACTION COORDINATE UP TO THIS POINT = 7.46040 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836657 -1.545808 0.609109 2 6 0 0.837933 1.545153 0.609060 3 6 0 -2.193533 -0.665000 -0.362289 4 1 0 -1.775057 -1.238558 -1.184419 5 1 0 -2.612119 -1.239835 0.460995 6 6 0 -2.192885 0.666768 -0.362495 7 1 0 -1.773842 1.239664 -1.184799 8 1 0 -2.610913 1.242265 0.460610 9 1 0 0.903217 2.625050 0.512764 10 1 0 0.901064 -2.625762 0.512858 11 6 0 1.457410 0.733440 -0.260462 12 1 0 2.026200 1.192089 -1.069116 13 6 0 1.456813 -0.734635 -0.260433 14 1 0 2.025242 -1.193780 -1.069059 15 1 0 0.252671 -1.169368 1.443869 16 1 0 0.253663 1.169223 1.443851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.090962 0.000000 3 C 3.301740 3.875317 0.000000 4 H 3.183111 4.218214 1.086274 0.000000 5 H 3.465489 4.436321 1.087863 1.846094 0.000000 6 C 3.875259 3.301718 1.331768 2.116698 2.118733 7 H 4.218017 3.183178 2.116698 2.478223 3.091806 8 H 4.436343 3.465302 2.118733 3.091805 2.482101 9 H 4.172502 1.086146 4.602175 4.998105 5.224711 10 H 1.086146 4.172502 3.766564 3.459293 3.777028 11 C 2.517233 1.341156 3.910932 3.897604 4.579889 12 H 3.424549 2.086362 4.664176 4.513413 5.456143 13 C 1.341156 2.517234 3.652430 3.398922 4.163159 14 H 2.086362 3.424550 4.310128 3.802313 4.883473 15 H 1.086081 2.899666 3.082290 3.320296 3.029526 16 H 2.899667 1.086081 3.551800 4.101331 3.870694 6 7 8 9 10 6 C 0.000000 7 H 1.086274 0.000000 8 H 1.087863 1.846094 0.000000 9 H 3.766537 3.459431 3.776761 0.000000 10 H 4.602121 4.997868 5.224782 5.250813 0.000000 11 C 3.652330 3.398772 4.162944 2.117356 3.491674 12 H 4.309983 3.802100 4.883175 2.411807 4.283055 13 C 3.910837 3.897363 4.579785 3.491674 2.117356 14 H 4.664062 4.513102 5.456019 4.283056 2.411807 15 H 3.551773 4.101230 3.870773 3.960780 1.846152 16 H 3.082360 3.320472 3.029503 1.846152 3.960781 11 12 13 14 15 11 C 0.000000 12 H 1.089863 0.000000 13 C 1.468076 2.165742 0.000000 14 H 2.165742 2.385870 1.089863 0.000000 15 H 2.824326 3.877754 2.131571 3.075291 0.000000 16 H 2.131572 3.075291 2.824328 3.877756 2.338591 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): 3.9415133 2.1293818 1.5678180 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 205.4021284680 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.82D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexenets_opt_631g_irc.chk" B after Tr= -0.000388 0.000000 -0.000038 Rot= 1.000000 0.000000 0.000108 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.572212148 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.57D-02 1.15D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-02 4.83D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.66D-05 2.45D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.18D-08 9.16D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.25D-11 2.78D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.00D-14 3.40D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 243 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000724204 -0.000011679 0.000043279 2 6 0.000724282 0.000010933 0.000043356 3 6 -0.001515561 -0.000057156 -0.000169260 4 1 -0.000077619 0.000029724 0.000088585 5 1 -0.000179230 0.000027527 -0.000112715 6 6 -0.001514586 0.000058648 -0.000169121 7 1 -0.000077551 -0.000029694 0.000088686 8 1 -0.000179148 -0.000027289 -0.000112607 9 1 0.000067202 0.000000335 0.000007895 10 1 0.000067233 -0.000000398 0.000007913 11 6 0.000848620 0.000003639 0.000130206 12 1 0.000085443 -0.000000959 0.000024877 13 6 0.000848856 -0.000004456 0.000130326 14 1 0.000085500 0.000000889 0.000024939 15 1 0.000046151 -0.000003838 -0.000013221 16 1 0.000046205 0.000003773 -0.000013140 ------------------------------------------------------------------- Cartesian Forces: Max 0.001515561 RMS 0.000390856 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 = 0.000000085 at pt 37 Maximum DWI gradient std dev = 0.025380959 at pt 13 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 = 0.28694 NET REACTION COORDINATE UP TO THIS POINT = 7.74734 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847280 -1.545979 0.609514 2 6 0 0.848558 1.545313 0.609467 3 6 0 -2.216019 -0.664981 -0.364602 4 1 0 -1.782036 -1.238412 -1.178823 5 1 0 -2.649629 -1.239722 0.450999 6 6 0 -2.215357 0.666772 -0.364804 7 1 0 -1.780796 1.239523 -1.179195 8 1 0 -2.648396 1.242191 0.450620 9 1 0 0.914997 2.625192 0.513844 10 1 0 0.912849 -2.625916 0.513941 11 6 0 1.470099 0.733578 -0.258450 12 1 0 2.042037 1.192104 -1.064951 13 6 0 1.469505 -0.734785 -0.258419 14 1 0 2.041093 -1.193809 -1.064884 15 1 0 0.259547 -1.169569 1.441720 16 1 0 0.260553 1.169415 1.441713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.091292 0.000000 3 C 3.332996 3.902031 0.000000 4 H 3.194691 4.226952 1.086333 0.000000 5 H 3.513872 4.474243 1.087910 1.846358 0.000000 6 C 3.901962 3.332959 1.331753 2.116628 2.118690 7 H 4.226734 3.194733 2.116629 2.477935 3.091773 8 H 4.474248 3.513660 2.118689 3.091772 2.481914 9 H 4.172817 1.086138 4.626031 5.006649 5.258143 10 H 1.086138 4.172817 3.795645 3.471746 3.823186 11 C 2.517467 1.341084 3.943945 3.913082 4.622704 12 H 3.424671 2.086342 4.697904 4.532539 5.497601 13 C 1.341083 2.517468 3.687714 3.416621 4.210166 14 H 2.086342 3.424672 4.346615 3.825087 4.929796 15 H 1.086132 2.900028 3.105775 3.322656 3.074046 16 H 2.900030 1.086132 3.572281 4.103292 3.905716 6 7 8 9 10 6 C 0.000000 7 H 1.086333 0.000000 8 H 1.087910 1.846357 0.000000 9 H 3.795596 3.471852 3.822886 0.000000 10 H 4.625976 5.006401 5.258206 5.251108 0.000000 11 C 3.687596 3.416441 4.209926 2.117257 3.491892 12 H 4.346445 3.824833 4.929465 2.411753 4.283134 13 C 3.943842 3.912822 4.622584 3.491893 2.117257 14 H 4.697791 4.532218 5.497469 4.283134 2.411753 15 H 3.572230 4.103160 3.905765 3.961159 1.846219 16 H 3.105847 3.322827 3.074012 1.846219 3.961160 11 12 13 14 15 11 C 0.000000 12 H 1.089864 0.000000 13 C 1.468363 2.165915 0.000000 14 H 2.165915 2.385913 1.089864 0.000000 15 H 2.824532 3.877908 2.131551 3.075315 0.000000 16 H 2.131551 3.075315 2.824534 3.877910 2.338985 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): 3.9441310 2.0916503 1.5466896 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 204.8590538699 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.83D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexenets_opt_631g_irc.chk" B after Tr= -0.000404 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000123 0.000001 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.572443937 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.56D-02 1.16D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.13D-02 4.94D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.65D-05 2.14D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.02D-08 9.15D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.11D-11 2.79D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.96D-14 3.50D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 243 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000624682 -0.000007958 0.000014307 2 6 0.000624840 0.000007331 0.000014440 3 6 -0.001349381 -0.000074721 -0.000132028 4 1 -0.000073452 0.000037738 0.000111514 5 1 -0.000156506 0.000036143 -0.000129919 6 6 -0.001348329 0.000076049 -0.000131918 7 1 -0.000073396 -0.000037738 0.000111645 8 1 -0.000156439 -0.000035901 -0.000129780 9 1 0.000057869 0.000000208 0.000005099 10 1 0.000057895 -0.000000275 0.000005116 11 6 0.000778118 0.000003860 0.000121975 12 1 0.000079705 -0.000001272 0.000026007 13 6 0.000778374 -0.000004614 0.000122105 14 1 0.000079766 0.000001212 0.000026082 15 1 0.000038092 -0.000003806 -0.000017373 16 1 0.000038162 0.000003744 -0.000017272 ------------------------------------------------------------------- Cartesian Forces: Max 0.001349381 RMS 0.000349271 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 = 0.000000079 at pt 43 Maximum DWI gradient std dev = 0.036425899 at pt 17 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 = 0.28693 NET REACTION COORDINATE UP TO THIS POINT = 8.03427 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.857467 -1.546134 0.609513 2 6 0 0.858749 1.545457 0.609469 3 6 0 -2.238283 -0.664965 -0.366576 4 1 0 -1.786888 -1.238279 -1.171444 5 1 0 -2.688956 -1.239600 0.439874 6 6 0 -2.237605 0.666778 -0.366774 7 1 0 -1.785619 1.239392 -1.171809 8 1 0 -2.687693 1.242111 0.439503 9 1 0 0.926302 2.625319 0.514510 10 1 0 0.924161 -2.626055 0.514610 11 6 0 1.483028 0.733706 -0.256366 12 1 0 2.058609 1.192118 -1.060336 13 6 0 1.482438 -0.734926 -0.256332 14 1 0 2.057684 -1.193838 -1.060256 15 1 0 0.265517 -1.169757 1.438801 16 1 0 0.266544 1.169595 1.438811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.091592 0.000000 3 C 3.363462 3.928134 0.000000 4 H 3.202998 4.233230 1.086398 0.000000 5 H 3.563686 4.513482 1.087967 1.846638 0.000000 6 C 3.928051 3.363411 1.331744 2.116573 2.118649 7 H 4.232986 3.203015 2.116573 2.477671 3.091754 8 H 4.513466 3.563447 2.118649 3.091753 2.481712 9 H 4.173103 1.086132 4.649396 5.013106 5.292756 10 H 1.086132 4.173103 3.824057 3.481162 3.870718 11 C 2.517686 1.341020 3.977007 3.926632 4.667348 12 H 3.424786 2.086327 4.732161 4.550497 5.541052 13 C 1.341020 2.517687 3.723011 3.432097 4.259099 14 H 2.086327 3.424787 4.383633 3.846437 4.978261 15 H 1.086179 2.900363 3.127813 3.321211 3.119559 16 H 2.900364 1.086179 3.591545 4.102179 3.941711 6 7 8 9 10 6 C 0.000000 7 H 1.086398 0.000000 8 H 1.087966 1.846638 0.000000 9 H 3.823983 3.481233 3.870381 0.000000 10 H 4.649338 5.012843 5.292810 5.251374 0.000000 11 C 3.722872 3.431881 4.258829 2.117167 3.492095 12 H 4.383431 3.846135 4.977891 2.411706 4.283208 13 C 3.976894 3.926350 4.667210 3.492095 2.117166 14 H 4.732052 4.550168 5.540914 4.283208 2.411706 15 H 3.591459 4.102005 3.941720 3.961509 1.846278 16 H 3.127895 3.321383 3.119518 1.846278 3.961511 11 12 13 14 15 11 C 0.000000 12 H 1.089864 0.000000 13 C 1.468632 2.166078 0.000000 14 H 2.166078 2.385956 1.089864 0.000000 15 H 2.824729 3.878056 2.131537 3.075343 0.000000 16 H 2.131538 3.075343 2.824731 3.878058 2.339353 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): 3.9475986 2.0552946 1.5260450 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 204.3340800203 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.83D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexenets_opt_631g_irc.chk" B after Tr= -0.000417 0.000000 -0.000042 Rot= 1.000000 0.000000 0.000137 0.000001 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.572652431 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.55D-02 1.17D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D-02 5.05D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.65D-05 2.07D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.88D-08 9.14D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.99D-11 2.79D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.91D-14 3.57D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 243 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000538602 -0.000004814 -0.000009702 2 6 0.000538885 0.000004260 -0.000009495 3 6 -0.001201744 -0.000097846 -0.000099745 4 1 -0.000074299 0.000048367 0.000139153 5 1 -0.000131313 0.000047378 -0.000152529 6 6 -0.001200680 0.000099033 -0.000099677 7 1 -0.000074269 -0.000048388 0.000139315 8 1 -0.000131282 -0.000047140 -0.000152360 9 1 0.000049905 0.000000154 0.000002831 10 1 0.000049933 -0.000000187 0.000002853 11 6 0.000712305 0.000004561 0.000113511 12 1 0.000073765 -0.000001662 0.000027042 13 6 0.000712606 -0.000005267 0.000113686 14 1 0.000073839 0.000001614 0.000027149 15 1 0.000031827 -0.000003873 -0.000021087 16 1 0.000031920 0.000003810 -0.000020944 ------------------------------------------------------------------- Cartesian Forces: Max 0.001201744 RMS 0.000313152 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 = 0.000000100 at pt 16 Maximum DWI gradient std dev = 0.052751154 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 = 0.28693 NET REACTION COORDINATE UP TO THIS POINT = 8.32119 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.867208 -1.546276 0.609108 2 6 0 0.868496 1.545588 0.609070 3 6 0 -2.260257 -0.664953 -0.368189 4 1 0 -1.789343 -1.238163 -1.161969 5 1 0 -2.730216 -1.239464 0.427359 6 6 0 -2.259562 0.666787 -0.368383 7 1 0 -1.788043 1.239275 -1.162325 8 1 0 -2.728922 1.242020 0.426997 9 1 0 0.937130 2.625435 0.514773 10 1 0 0.934996 -2.626181 0.514878 11 6 0 1.496130 0.733826 -0.254238 12 1 0 2.075809 1.192132 -1.055318 13 6 0 1.495547 -0.735058 -0.254200 14 1 0 2.074912 -1.193868 -1.055219 15 1 0 0.270611 -1.169927 1.435129 16 1 0 0.271673 1.169759 1.435164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.091864 0.000000 3 C 3.393063 3.953559 0.000000 4 H 3.207633 4.236739 1.086470 0.000000 5 H 3.615056 4.554148 1.088035 1.846945 0.000000 6 C 3.953458 3.393001 1.331740 2.116535 2.118611 7 H 4.236464 3.207627 2.116535 2.477438 3.091752 8 H 4.554108 3.614792 2.118610 3.091751 2.481483 9 H 4.173362 1.086126 4.672211 5.017220 5.328649 10 H 1.086127 4.173363 3.851736 3.487181 3.919748 11 C 2.517890 1.340964 4.009989 3.937899 4.713857 12 H 3.424896 2.086318 4.766800 4.566958 5.586490 13 C 1.340964 2.517891 3.758187 3.444947 4.309991 14 H 2.086319 3.424897 4.421024 3.865983 5.028854 15 H 1.086221 2.900666 3.148373 3.315567 3.166292 16 H 2.900668 1.086221 3.609560 4.097679 3.978864 6 7 8 9 10 6 C 0.000000 7 H 1.086470 0.000000 8 H 1.088034 1.846944 0.000000 9 H 3.851636 3.487214 3.919372 0.000000 10 H 4.672151 5.016942 5.328695 5.251616 0.000000 11 C 3.758025 3.444691 4.309688 2.117084 3.492285 12 H 4.420782 3.865621 5.028438 2.411666 4.283280 13 C 4.009869 3.937594 4.713703 3.492286 2.117084 14 H 4.766702 4.566627 5.586352 4.283281 2.411667 15 H 3.609426 4.097448 3.978821 3.961827 1.846333 16 H 3.148478 3.315752 3.166258 1.846332 3.961828 11 12 13 14 15 11 C 0.000000 12 H 1.089864 0.000000 13 C 1.468884 2.166232 0.000000 14 H 2.166232 2.386000 1.089864 0.000000 15 H 2.824913 3.878195 2.131528 3.075372 0.000000 16 H 2.131528 3.075372 2.824915 3.878197 2.339687 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): 3.9519418 2.0203638 1.5059321 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 203.8286648403 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.84D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexenets_opt_631g_irc.chk" B after Tr= -0.000427 0.000000 -0.000042 Rot= 1.000000 0.000000 0.000149 0.000001 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.572840783 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist.