Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2164. 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 22-Jan-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g* scrf geom=connectivity genchk ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,7=1,11=1,16=1,25=1,30=1,70=2201,71=2,72=1,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,7=1,11=1,16=1,25=1,30=1,70=2205,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.17833 -0.99941 -0.29728 H -2.08833 -1.36697 0.14379 H -1.25479 -0.80422 -1.35086 C 1.23311 -0.93167 -0.29508 H 2.16151 -1.24759 0.14766 H 1.30042 -0.73244 -1.34854 C -1.23311 0.93167 0.29508 H -2.16151 1.24759 -0.14766 H -1.30042 0.73244 1.34854 C 1.17833 0.99941 0.29728 H 2.08833 1.36697 -0.14379 H 1.25479 0.80422 1.35086 C -0.03974 1.42195 -0.22019 H -0.05098 1.85391 -1.20545 C 0.03974 -1.42195 0.22019 H 0.05098 -1.85391 1.20545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.178327 -0.999410 -0.297281 2 1 0 -2.088333 -1.366974 0.143786 3 1 0 -1.254795 -0.804220 -1.350864 4 6 0 1.233112 -0.931672 -0.295085 5 1 0 2.161513 -1.247593 0.147657 6 1 0 1.300419 -0.732442 -1.348537 7 6 0 -1.233112 0.931672 0.295085 8 1 0 -2.161513 1.247593 -0.147657 9 1 0 -1.300419 0.732442 1.348537 10 6 0 1.178327 0.999410 0.297281 11 1 0 2.088333 1.366974 -0.143786 12 1 0 1.254795 0.804220 1.350864 13 6 0 -0.039743 1.421945 -0.220186 14 1 0 -0.050979 1.853910 -1.205447 15 6 0 0.039743 -1.421945 0.220186 16 1 0 0.050979 -1.853910 1.205447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075990 0.000000 3 H 1.074236 1.801516 0.000000 4 C 2.412391 3.378475 2.705660 0.000000 5 H 3.378475 4.251524 3.756768 1.075990 0.000000 6 H 2.705660 3.756768 2.556223 1.074236 1.801516 7 C 2.020637 2.457248 2.392266 3.146841 4.036633 8 H 2.457247 2.631778 2.545541 4.036633 5.000171 9 H 2.392266 2.545541 3.106473 3.448122 4.165048 10 C 3.146841 4.036633 3.448122 2.020637 2.457247 11 H 4.036633 5.000171 4.165048 2.457248 2.631778 12 H 3.448122 4.165048 4.022990 2.392266 2.545541 13 C 2.676804 3.479550 2.776796 2.676804 3.479550 14 H 3.199549 4.042936 2.921638 3.199549 4.042936 15 C 1.389245 2.130157 2.127348 1.389245 2.130157 16 H 2.121215 2.437394 3.056406 2.121215 2.437394 6 7 8 9 10 6 H 0.000000 7 C 3.448122 0.000000 8 H 4.165048 1.075990 0.000000 9 H 4.022990 1.074236 1.801516 0.000000 10 C 2.392266 2.412391 3.378475 2.705660 0.000000 11 H 2.545541 3.378475 4.251524 3.756768 1.075990 12 H 3.106473 2.705660 3.756768 2.556223 1.074236 13 C 2.776796 1.389245 2.130157 2.127348 1.389245 14 H 2.921638 2.121215 2.437394 3.056407 2.121215 15 C 2.127348 2.676804 3.479550 2.776796 2.676804 16 H 3.056407 3.199549 4.042936 2.921638 3.199549 11 12 13 14 15 11 H 0.000000 12 H 1.801516 0.000000 13 C 2.130157 2.127348 0.000000 14 H 2.437394 3.056406 1.075853 0.000000 15 C 3.479550 2.776796 2.878882 3.573778 0.000000 16 H 4.042936 2.921638 3.573778 4.423882 1.075853 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Rotational constants (GHZ): 4.5905297 4.0336244 2.4715853 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7577955774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.178327 -0.999410 -0.297281 2 H 2 1.4430 1.100 -2.088333 -1.366974 0.143786 3 H 3 1.4430 1.100 -1.254795 -0.804220 -1.350864 4 C 4 1.9255 1.100 1.233112 -0.931672 -0.295085 5 H 5 1.4430 1.100 2.161513 -1.247593 0.147657 6 H 6 1.4430 1.100 1.300419 -0.732442 -1.348537 7 C 7 1.9255 1.100 -1.233112 0.931672 0.295085 8 H 8 1.4430 1.100 -2.161513 1.247593 -0.147657 9 H 9 1.4430 1.100 -1.300419 0.732442 1.348537 10 C 10 1.9255 1.100 1.178327 0.999410 0.297281 11 H 11 1.4430 1.100 2.088333 1.366974 -0.143786 12 H 12 1.4430 1.100 1.254795 0.804220 1.350864 13 C 13 1.9255 1.100 -0.039743 1.421945 -0.220186 14 H 14 1.4430 1.100 -0.050979 1.853910 -1.205447 15 C 15 1.9255 1.100 0.039743 -1.421945 0.220186 16 H 16 1.4430 1.100 0.050979 -1.853910 1.205447 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8463235. 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. Inv3: Mode=1 IEnd= 4479852. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 15. Iteration 1 A*A^-1 deviation from orthogonality is 4.90D-15 for 804 460. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 279. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-12 for 1069 1022. Error on total polarization charges = 0.00536 SCF Done: E(RHF) = -231.622147829 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8607748. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.86D-02 9.04D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 1.06D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-07 7.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-09 6.01D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-12 3.90D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-14 2.43D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17079 -11.17016 -11.17008 -11.16987 -11.15092 Alpha occ. eigenvalues -- -11.15091 -1.10127 -1.03354 -0.95536 -0.87269 Alpha occ. eigenvalues -- -0.76466 -0.74781 -0.65492 -0.63076 -0.60669 Alpha occ. eigenvalues -- -0.57239 -0.52838 -0.50920 -0.50796 -0.50274 Alpha occ. eigenvalues -- -0.47914 -0.33764 -0.28459 Alpha virt. eigenvalues -- 0.14231 0.20500 0.28189 0.28988 0.31221 Alpha virt. eigenvalues -- 0.33009 0.33271 0.33957 0.38064 0.38242 Alpha virt. eigenvalues -- 0.38734 0.39027 0.42097 0.53083 0.53978 Alpha virt. eigenvalues -- 0.57320 0.57323 0.88008 0.88820 0.89381 Alpha virt. eigenvalues -- 0.93545 0.97606 0.97992 1.06647 1.06914 Alpha virt. eigenvalues -- 1.07400 1.09007 1.11783 1.14734 1.19914 Alpha virt. eigenvalues -- 1.25960 1.28911 1.29597 1.31557 1.33268 Alpha virt. eigenvalues -- 1.34397 1.38418 1.40699 1.42038 1.43455 Alpha virt. eigenvalues -- 1.46027 1.48895 1.61248 1.62669 1.67652 Alpha virt. eigenvalues -- 1.77637 1.95796 1.99944 2.28270 2.30657 Alpha virt. eigenvalues -- 2.75386 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.382823 0.387525 0.396847 -0.113019 0.003325 0.000739 2 H 0.387525 0.462978 -0.023445 0.003325 -0.000059 -0.000039 3 H 0.396847 -0.023445 0.468701 0.000739 -0.000039 0.001798 4 C -0.113019 0.003325 0.000739 5.382832 0.387524 0.396846 5 H 0.003325 -0.000059 -0.000039 0.387524 0.462980 -0.023445 6 H 0.000739 -0.000039 0.001798 0.396846 -0.023445 0.468693 7 C 0.093033 -0.010358 -0.020484 -0.018900 0.000179 0.000447 8 H -0.010358 -0.000289 -0.000566 0.000179 0.000000 -0.000011 9 H -0.020483 -0.000565 0.000935 0.000447 -0.000011 -0.000004 10 C -0.018900 0.000179 0.000447 0.093033 -0.010358 -0.020483 11 H 0.000179 0.000000 -0.000011 -0.010358 -0.000289 -0.000565 12 H 0.000447 -0.000011 -0.000004 -0.020484 -0.000566 0.000935 13 C -0.055752 0.001035 -0.006277 -0.055754 0.001035 -0.006277 14 H 0.000219 -0.000015 0.000376 0.000219 -0.000015 0.000376 15 C 0.433625 -0.044367 -0.050255 0.433626 -0.044368 -0.050256 16 H -0.041621 -0.002282 0.002213 -0.041622 -0.002282 0.002213 7 8 9 10 11 12 1 C 0.093033 -0.010358 -0.020483 -0.018900 0.000179 0.000447 2 H -0.010358 -0.000289 -0.000565 0.000179 0.000000 -0.000011 3 H -0.020484 -0.000566 0.000935 0.000447 -0.000011 -0.000004 4 C -0.018900 0.000179 0.000447 0.093033 -0.010358 -0.020484 5 H 0.000179 0.000000 -0.000011 -0.010358 -0.000289 -0.000566 6 H 0.000447 -0.000011 -0.000004 -0.020483 -0.000565 0.000935 7 C 5.382832 0.387524 0.396846 -0.113019 0.003325 0.000739 8 H 0.387524 0.462980 -0.023445 0.003325 -0.000059 -0.000039 9 H 0.396846 -0.023445 0.468693 0.000739 -0.000039 0.001798 10 C -0.113019 0.003325 0.000739 5.382823 0.387525 0.396847 11 H 0.003325 -0.000059 -0.000039 0.387525 0.462978 -0.023445 12 H 0.000739 -0.000039 0.001798 0.396847 -0.023445 0.468701 13 C 0.433626 -0.044368 -0.050256 0.433625 -0.044367 -0.050255 14 H -0.041622 -0.002282 0.002213 -0.041621 -0.002282 0.002213 15 C -0.055754 0.001035 -0.006277 -0.055752 0.001035 -0.006277 16 H 0.000219 -0.000015 0.000376 0.000219 -0.000015 0.000376 13 14 15 16 1 C -0.055752 0.000219 0.433625 -0.041621 2 H 0.001035 -0.000015 -0.044367 -0.002282 3 H -0.006277 0.000376 -0.050255 0.002213 4 C -0.055754 0.000219 0.433626 -0.041622 5 H 0.001035 -0.000015 -0.044368 -0.002282 6 H -0.006277 0.000376 -0.050256 0.002213 7 C 0.433626 -0.041622 -0.055754 0.000219 8 H -0.044368 -0.002282 0.001035 -0.000015 9 H -0.050256 0.002213 -0.006277 0.000376 10 C 0.433625 -0.041621 -0.055752 0.000219 11 H -0.044367 -0.002282 0.001035 -0.000015 12 H -0.050255 0.002213 -0.006277 0.000376 13 C 5.337788 0.406759 -0.051350 0.000002 14 H 0.406759 0.459818 0.000002 0.000004 15 C -0.051350 0.000002 5.337788 0.406759 16 H 0.000002 0.000004 0.406759 0.459818 Mulliken charges: 1 1 C -0.438629 2 H 0.226390 3 H 0.229025 4 C -0.438634 5 H 0.226389 6 H 0.229034 7 C -0.438634 8 H 0.226389 9 H 0.229034 10 C -0.438629 11 H 0.226390 12 H 0.229025 13 C -0.249215 14 H 0.215639 15 C -0.249215 16 H 0.215639 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016786 4 C 0.016790 7 C 0.016790 10 C 0.016786 13 C -0.033576 15 C -0.033576 APT charges: 1 1 C -0.988052 2 H 0.540604 3 H 0.406408 4 C -0.988050 5 H 0.540604 6 H 0.406418 7 C -0.988050 8 H 0.540604 9 H 0.406418 10 C -0.988052 11 H 0.540604 12 H 0.406408 13 C -0.392456 14 H 0.474524 15 C -0.392456 16 H 0.474524 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041041 4 C -0.041028 7 C -0.041028 10 C -0.041041 13 C 0.082068 15 C 0.082068 Electronic spatial extent (au): = 569.6694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1591 YY= -44.5350 ZZ= -36.8923 XY= 0.2659 XZ= 0.0699 YZ= -2.4334 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7030 YY= -5.6728 ZZ= 1.9698 XY= 0.2659 XZ= 0.0699 YZ= -2.4334 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -304.7797 YYYY= -403.8960 ZZZZ= -86.6573 XXXY= 0.7670 XXXZ= 0.4050 YYYX= 2.0557 YYYZ= -21.1281 ZZZX= 0.1234 ZZZY= -8.2832 XXYY= -110.5186 XXZZ= -68.7935 YYZZ= -74.2122 XXYZ= -5.8731 YYXZ= 0.2307 ZZXY= 0.1491 N-N= 2.317577955774D+02 E-N=-1.001925809568D+03 KE= 2.312350437361D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.173 0.142 64.342 0.206 -6.559 45.171 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000750897 -0.000060196 -0.000405218 2 1 -0.000147460 0.000364697 0.000256386 3 1 -0.000015394 0.000568918 -0.000140407 4 6 0.000771105 -0.000004574 -0.000410897 5 1 0.000126094 0.000371337 0.000256395 6 1 -0.000018168 0.000569991 -0.000139775 7 6 -0.000771105 0.000004574 0.000410897 8 1 -0.000126094 -0.000371337 -0.000256395 9 1 0.000018168 -0.000569991 0.000139775 10 6 0.000750897 0.000060196 0.000405218 11 1 0.000147460 -0.000364697 -0.000256386 12 1 0.000015394 -0.000568918 0.000140407 13 6 0.000009514 0.000318735 -0.000339263 14 1 0.000010300 -0.000356687 -0.000470958 15 6 -0.000009514 -0.000318735 0.000339263 16 1 -0.000010300 0.000356687 0.000470958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771105 RMS 0.000364545 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 0.3133 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.182426 -0.976974 -0.293116 2 1 0 -2.087155 -1.367288 0.141554 3 1 0 -1.256861 -0.814870 -1.354108 4 6 0 1.230286 -0.954297 -0.299254 5 1 0 2.162671 -1.247202 0.149888 6 1 0 1.297751 -0.721914 -1.345295 7 6 0 -1.235937 0.909046 0.290915 8 1 0 -2.160354 1.247985 -0.145426 9 1 0 -1.303088 0.742970 1.351779 10 6 0 1.174228 1.021846 0.301446 11 1 0 2.089512 1.366660 -0.146018 12 1 0 1.252728 0.793569 1.347620 13 6 0 -0.032859 1.422133 -0.220181 14 1 0 -0.048102 1.853982 -1.205447 15 6 0 0.046627 -1.421758 0.220191 16 1 0 0.053857 -1.853838 1.205446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076949 0.000000 3 H 1.075882 1.797654 0.000000 4 C 2.412826 3.371986 2.705191 0.000000 5 H 3.385107 4.251531 3.760601 1.075576 0.000000 6 H 2.706181 3.752975 2.556318 1.073664 1.805432 7 C 1.975102 2.434867 2.382945 3.146841 4.027386 8 H 2.434871 2.631989 2.555892 4.046004 5.000171 9 H 2.382949 2.555894 3.122632 3.467652 4.173345 10 C 3.146841 4.046004 3.467648 2.066186 2.479630 11 H 4.027385 5.000171 4.173340 2.479635 2.631575 12 H 3.428821 4.156768 4.022990 2.401611 2.535213 13 C 2.661304 3.483081 2.790727 2.692435 3.476011 14 H 3.183293 4.043357 2.933594 3.215881 4.042498 15 C 1.404239 2.135925 2.132091 1.374552 2.124396 16 H 2.131425 2.439781 3.057573 2.111228 2.435017 6 7 8 9 10 6 H 0.000000 7 C 3.428818 0.000000 8 H 4.156763 1.076949 0.000000 9 H 4.022990 1.075882 1.797656 0.000000 10 C 2.401606 2.412827 3.371984 2.705192 0.000000 11 H 2.535210 3.385104 4.251522 3.760600 1.075576 12 H 3.090389 2.706181 3.752974 2.556320 1.073663 13 C 2.762850 1.404235 2.135920 2.132088 1.374548 14 H 2.909660 2.131421 2.439772 3.057571 2.111225 15 C 2.122696 2.661320 3.483097 2.790747 2.692451 16 H 3.055291 3.183310 4.043376 2.933619 3.215899 11 12 13 14 15 11 H 0.000000 12 H 1.805434 0.000000 13 C 2.124390 2.122693 0.000000 14 H 2.435008 3.055288 1.075860 0.000000 15 C 3.476027 2.762871 2.878882 3.573778 0.000000 16 H 4.042518 2.909686 3.573781 4.423882 1.075860 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): 4.5904371 4.0327960 2.4712586 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7563965199 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.182426 -0.976974 -0.293116 2 H 2 1.4430 1.100 -2.087155 -1.367288 0.141554 3 H 3 1.4430 1.100 -1.256861 -0.814870 -1.354108 4 C 4 1.9255 1.100 1.230286 -0.954297 -0.299254 5 H 5 1.4430 1.100 2.162671 -1.247202 0.149888 6 H 6 1.4430 1.100 1.297751 -0.721914 -1.345295 7 C 7 1.9255 1.100 -1.235937 0.909046 0.290915 8 H 8 1.4430 1.100 -2.160354 1.247985 -0.145426 9 H 9 1.4430 1.100 -1.303088 0.742970 1.351779 10 C 10 1.9255 1.100 1.174228 1.021846 0.301446 11 H 11 1.4430 1.100 2.089512 1.366660 -0.146018 12 H 12 1.4430 1.100 1.252728 0.793569 1.347620 13 C 13 1.9255 1.100 -0.032859 1.422133 -0.220181 14 H 14 1.4430 1.100 -0.048102 1.853982 -1.205447 15 C 15 1.9255 1.100 0.046627 -1.421758 0.220191 16 H 16 1.4430 1.100 0.053857 -1.853838 1.205446 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= 0.000020 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8458069. 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. Inv3: Mode=1 IEnd= 4465200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1154. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 1154 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 867. Iteration 1 A^-1*A deviation from orthogonality is 4.97D-11 for 905 858. Error on total polarization charges = 0.00535 SCF Done: E(RHF) = -231.623363879 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8597342. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-02 8.99D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-05 1.06D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-07 7.02D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-09 5.96D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-12 3.60D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-14 2.29D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.003426804 0.012425366 0.001665456 2 1 0.000054368 0.000364192 0.000086577 3 1 -0.000069251 0.000146485 0.000096722 4 6 -0.000098862 -0.012414246 -0.003117476 5 1 0.000034010 0.000322365 0.000265187 6 1 -0.000191074 0.001040171 0.000378149 7 6 -0.002735748 -0.012607404 -0.001662903 8 1 0.000075216 -0.000359203 -0.000086347 9 1 -0.000058977 -0.000150626 -0.000097381 10 6 -0.000816658 0.012403752 0.003111369 11 1 0.000052531 -0.000320430 -0.000265477 12 1 -0.000129847 -0.001047706 -0.000377672 13 6 0.003527223 0.000498869 -0.000683969 14 1 0.000142254 -0.000304106 -0.000452257 15 6 0.003517242 -0.000308263 0.000687785 16 1 0.000124378 0.000310786 0.000452236 ------------------------------------------------------------------- Cartesian Forces: Max 0.012607404 RMS 0.003808167 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 = 0.000006073 at pt 1 Maximum DWI gradient std dev = 0.025860987 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.182961 -0.977043 -0.293495 2 1 0 -2.088179 -1.363967 0.142810 3 1 0 -1.257193 -0.810641 -1.353571 4 6 0 1.230923 -0.953917 -0.299576 5 1 0 2.163366 -1.243793 0.151141 6 1 0 1.297812 -0.718143 -1.344694 7 6 0 -1.236481 0.909075 0.291296 8 1 0 -2.161188 1.244617 -0.146677 9 1 0 -1.303170 0.738715 1.351243 10 6 0 1.174881 1.021511 0.301767 11 1 0 2.090399 1.363289 -0.147275 12 1 0 1.253011 0.789822 1.347019 13 6 0 -0.032943 1.422196 -0.220476 14 1 0 -0.047982 1.849847 -1.207992 15 6 0 0.046531 -1.421827 0.220485 16 1 0 0.053734 -1.849703 1.207990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076797 0.000000 3 H 1.075621 1.798851 0.000000 4 C 2.414003 3.373468 2.705948 0.000000 5 H 3.386262 4.253252 3.761915 1.075465 0.000000 6 H 2.706712 3.754290 2.556694 1.073469 1.806382 7 C 1.975420 2.431904 2.379798 3.147690 4.026593 8 H 2.431924 2.625613 2.549095 4.045164 4.998265 9 H 2.379798 2.549083 3.117473 3.465809 4.169827 10 C 3.147693 4.045161 3.465819 2.065688 2.476165 11 H 4.026589 4.998259 4.169831 2.476154 2.625119 12 H 3.427398 4.153610 4.019427 2.398413 2.528726 13 C 2.661620 3.481189 2.787158 2.692495 3.474100 14 H 3.180532 4.039266 2.926017 3.212772 4.038305 15 C 1.404870 2.136906 2.133283 1.375568 2.125440 16 H 2.131997 2.440971 3.059375 2.112099 2.436104 6 7 8 9 10 6 H 0.000000 7 C 3.427382 0.000000 8 H 4.153596 1.076797 0.000000 9 H 4.019406 1.075620 1.798860 0.000000 10 C 2.398405 2.414004 3.373460 2.705939 0.000000 11 H 2.528709 3.386264 4.253243 3.761909 1.075465 12 H 3.085658 2.706723 3.754295 2.556695 1.073469 13 C 2.759680 1.404887 2.136915 2.133289 1.375546 14 H 2.902486 2.132005 2.440969 3.059377 2.112086 15 C 2.123832 2.661624 3.481201 2.787158 2.692523 16 H 3.056854 3.180541 4.039285 2.926024 3.212799 11 12 13 14 15 11 H 0.000000 12 H 1.806377 0.000000 13 C 2.125420 2.123822 0.000000 14 H 2.436090 3.056848 1.076242 0.000000 15 C 3.474121 2.759722 2.879103 3.571180 0.000000 16 H 4.038324 2.902530 3.571184 4.419726 1.076242 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): 4.5859270 4.0353918 2.4714802 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7357540842 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.182961 -0.977043 -0.293495 2 H 2 1.4430 1.100 -2.088179 -1.363967 0.142810 3 H 3 1.4430 1.100 -1.257193 -0.810641 -1.353571 4 C 4 1.9255 1.100 1.230923 -0.953917 -0.299576 5 H 5 1.4430 1.100 2.163366 -1.243793 0.151141 6 H 6 1.4430 1.100 1.297812 -0.718143 -1.344694 7 C 7 1.9255 1.100 -1.236481 0.909075 0.291296 8 H 8 1.4430 1.100 -2.161188 1.244617 -0.146677 9 H 9 1.4430 1.100 -1.303170 0.738715 1.351243 10 C 10 1.9255 1.100 1.174881 1.021511 0.301767 11 H 11 1.4430 1.100 2.090399 1.363289 -0.147275 12 H 12 1.4430 1.100 1.253011 0.789822 1.347019 13 C 13 1.9255 1.100 -0.032943 1.422196 -0.220476 14 H 14 1.4430 1.100 -0.047982 1.849847 -1.207992 15 C 15 1.9255 1.100 0.046531 -1.421827 0.220485 16 H 16 1.4430 1.100 0.053734 -1.849703 1.207990 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000007 0.000000 0.000000 Rot= 1.000000 0.000024 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8455461. 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. Inv3: Mode=1 IEnd= 4457883. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1030. Iteration 1 A*A^-1 deviation from orthogonality is 7.59D-15 for 871 8. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1034. Iteration 1 A^-1*A deviation from orthogonality is 6.40D-11 for 1047 1018. Error on total polarization charges = 0.00535 SCF Done: E(RHF) = -231.623371918 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.002554058 0.012523306 0.002165287 2 1 0.000023935 0.000111785 -0.000089131 3 1 -0.000110512 -0.000315431 -0.000081502 4 6 -0.001101227 -0.012167735 -0.002482195 5 1 0.000072537 0.000109103 0.000108079 6 1 -0.000119225 0.000595458 0.000205450 7 6 -0.001841624 -0.012648642 -0.002167194 8 1 0.000030083 -0.000110048 0.000089616 9 1 -0.000127796 0.000308429 0.000081435 10 6 -0.001785061 0.012095149 0.002480645 11 1 0.000078509 -0.000104161 -0.000108532 12 1 -0.000084819 -0.000599986 -0.000205488 13 6 0.003633529 -0.000038432 -0.000187670 14 1 0.000135334 -0.000166206 -0.000078285 15 6 0.003624839 0.000234749 0.000191331 16 1 0.000125555 0.000172662 0.000078153 ------------------------------------------------------------------- Cartesian Forces: Max 0.012648642 RMS 0.003749757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001492 Magnitude of corrector gradient = 0.0259803582 Magnitude of analytic gradient = 0.0259790771 Magnitude of difference = 0.0000263175 Angle between gradients (degrees)= 0.0580 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005340 at pt 1 Maximum DWI gradient std dev = 0.056446789 at pt 5 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 = 0.31146 NET REACTION COORDINATE UP TO THIS POINT = 0.31146 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.187433 -0.954198 -0.289315 2 1 0 -2.087237 -1.363073 0.140505 3 1 0 -1.259267 -0.818450 -1.355435 4 6 0 1.228823 -0.976230 -0.303956 5 1 0 2.164686 -1.243929 0.152777 6 1 0 1.295125 -0.706649 -1.340586 7 6 0 -1.239652 0.886017 0.287112 8 1 0 -2.160199 1.243782 -0.144366 9 1 0 -1.305676 0.746398 1.353106 10 6 0 1.171527 1.043684 0.306145 11 1 0 2.091709 1.363515 -0.148916 12 1 0 1.250987 0.778214 1.342910 13 6 0 -0.026416 1.422097 -0.220795 14 1 0 -0.045263 1.848815 -1.208646 15 6 0 0.053045 -1.421376 0.220809 16 1 0 0.056391 -1.848540 1.208641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077763 0.000000 3 H 1.077125 1.794432 0.000000 4 C 2.416401 3.368004 2.705752 0.000000 5 H 3.393537 4.253610 3.765526 1.075224 0.000000 6 H 2.707313 3.750319 2.556880 1.073160 1.809679 7 C 1.929089 2.407966 2.367182 3.148126 4.017989 8 H 2.407986 2.623389 2.555614 4.054552 4.998162 9 H 2.367182 2.555603 3.128433 3.483818 4.176793 10 C 3.148142 4.054561 3.483841 2.110820 2.498611 11 H 4.017993 4.998163 4.176804 2.498603 2.625854 12 H 3.407536 4.144229 4.016438 2.406395 2.518001 13 C 2.645644 3.483489 2.797745 2.708231 3.471048 14 H 3.163321 4.038080 2.934221 3.228411 4.037624 15 C 1.420305 2.142581 2.137809 1.362347 2.120176 16 H 2.142619 2.443713 3.060478 2.103205 2.434196 6 7 8 9 10 6 H 0.000000 7 C 3.407503 0.000000 8 H 4.144198 1.077764 0.000000 9 H 4.016402 1.077123 1.794442 0.000000 10 C 2.406380 2.416404 3.367996 2.705742 0.000000 11 H 2.517976 3.393536 4.253595 3.765518 1.075224 12 H 3.067233 2.707326 3.750324 2.556881 1.073159 13 C 2.744442 1.420314 2.142584 2.137811 1.362325 14 H 2.888675 2.142624 2.443708 3.060479 2.103190 15 C 2.119328 2.645661 3.483513 2.797760 2.708284 16 H 3.055640 3.163343 4.038112 2.934246 3.228465 11 12 13 14 15 11 H 0.000000 12 H 1.809678 0.000000 13 C 2.120153 2.119320 0.000000 14 H 2.434172 3.055632 1.076241 0.000000 15 C 3.471090 2.744517 2.878657 3.570315 0.000000 16 H 4.037669 2.888758 3.570323 4.418601 1.076239 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): 4.5829614 4.0354390 2.4706445 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7362741111 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.187433 -0.954198 -0.289315 2 H 2 1.4430 1.100 -2.087237 -1.363073 0.140505 3 H 3 1.4430 1.100 -1.259267 -0.818450 -1.355435 4 C 4 1.9255 1.100 1.228823 -0.976230 -0.303956 5 H 5 1.4430 1.100 2.164686 -1.243929 0.152777 6 H 6 1.4430 1.100 1.295125 -0.706649 -1.340586 7 C 7 1.9255 1.100 -1.239652 0.886017 0.287112 8 H 8 1.4430 1.100 -2.160199 1.243782 -0.144366 9 H 9 1.4430 1.100 -1.305676 0.746398 1.353106 10 C 10 1.9255 1.100 1.171527 1.043684 0.306145 11 H 11 1.4430 1.100 2.091709 1.363515 -0.148916 12 H 12 1.4430 1.100 1.250987 0.778214 1.342910 13 C 13 1.9255 1.100 -0.026416 1.422097 -0.220795 14 H 14 1.4430 1.100 -0.045263 1.848815 -1.208646 15 C 15 1.9255 1.100 0.053045 -1.421376 0.220809 16 H 16 1.4430 1.100 0.056391 -1.848540 1.208641 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= 0.000013 0.000001 0.000000 Rot= 1.000000 -0.000013 -0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8452795. 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. Inv3: Mode=1 IEnd= 4450572. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 5.09D-15 for 1014 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 832. Iteration 1 A^-1*A deviation from orthogonality is 6.76D-11 for 1063 1014. Error on total polarization charges = 0.00534 SCF Done: E(RHF) = -231.626745135 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8586893. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-02 8.69D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-03 1.30D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-05 9.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-07 6.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-09 5.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.29D-12 3.51D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.004406407 0.022681029 0.004215569 2 1 0.000192297 0.000072059 -0.000232441 3 1 -0.000142340 -0.000530911 0.000115679 4 6 -0.001200730 -0.022066492 -0.004906940 5 1 -0.000069287 -0.000211543 -0.000004866 6 1 -0.000283671 0.000767256 0.000758387 7 6 -0.003114970 -0.022888053 -0.004217731 8 1 0.000196075 -0.000061347 0.000233172 9 1 -0.000171214 0.000522449 -0.000115606 10 6 -0.002441704 0.021976283 0.004907188 11 1 -0.000081542 0.000208205 0.000004493 12 1 -0.000238170 -0.000781111 -0.000758364 13 6 0.005657519 -0.000021972 -0.000651954 14 1 0.000224403 0.000048330 0.000001803 15 6 0.005652746 0.000323292 0.000653640 16 1 0.000226994 -0.000037475 -0.000002032 ------------------------------------------------------------------- Cartesian Forces: Max 0.022888053 RMS 0.006765191 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 = 0.000016901 at pt 27 Maximum DWI gradient std dev = 0.017789578 at pt 25 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 = 0.31311 NET REACTION COORDINATE UP TO THIS POINT = 0.62456 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191766 -0.931233 -0.284781 2 1 0 -2.085798 -1.362166 0.138042 3 1 0 -1.260923 -0.823832 -1.355644 4 6 0 1.227510 -0.998730 -0.308601 5 1 0 2.165523 -1.248486 0.152817 6 1 0 1.292192 -0.696805 -1.335557 7 6 0 -1.242678 0.862851 0.282577 8 1 0 -2.158713 1.242955 -0.141897 9 1 0 -1.307625 0.751686 1.353316 10 6 0 1.168948 1.066087 0.310790 11 1 0 2.092287 1.368123 -0.148959 12 1 0 1.248626 0.768232 1.337880 13 6 0 -0.020789 1.422032 -0.221458 14 1 0 -0.043000 1.850295 -1.208505 15 6 0 0.058664 -1.421013 0.221473 16 1 0 0.058738 -1.849914 1.208493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078784 0.000000 3 H 1.078455 1.789223 0.000000 4 C 2.420335 3.362973 2.705400 0.000000 5 H 3.400520 4.252867 3.767800 1.074780 0.000000 6 H 2.707238 3.745000 2.556352 1.072372 1.811717 7 C 1.882345 2.383787 2.351382 3.149096 4.011285 8 H 2.383798 2.621133 2.559456 4.064412 4.999315 9 H 2.351382 2.559456 3.134151 3.500405 4.183855 10 C 3.149121 4.064435 3.500438 2.156512 2.524948 11 H 4.011295 4.999324 4.183870 2.524940 2.634971 12 H 3.387731 4.134803 4.010932 2.415264 2.512414 13 C 2.629268 3.485005 2.805033 2.725057 3.471557 14 H 3.147988 4.038084 2.942098 3.246686 4.041437 15 C 1.435184 2.146891 2.141316 1.351111 2.115026 16 H 2.153509 2.445976 3.060906 2.095737 2.432018 6 7 8 9 10 6 H 0.000000 7 C 3.387691 0.000000 8 H 4.134760 1.078785 0.000000 9 H 4.010887 1.078452 1.789234 0.000000 10 C 2.415251 2.420339 3.362965 2.705388 0.000000 11 H 2.512388 3.400516 4.252848 3.767788 1.074779 12 H 3.048852 2.707252 3.745005 2.556351 1.072371 13 C 2.730313 1.435182 2.146885 2.141314 1.351096 14 H 2.878645 2.153509 2.445968 3.060907 2.095724 15 C 2.114335 2.629308 3.485043 2.805073 2.725137 16 H 3.053402 3.148030 4.038128 2.942149 3.246767 11 12 13 14 15 11 H 0.000000 12 H 1.811718 0.000000 13 C 2.115006 2.114333 0.000000 14 H 2.431990 3.053398 1.076181 0.000000 15 C 3.471617 2.730415 2.878438 3.571643 0.000000 16 H 4.041504 2.878761 3.571654 4.420835 1.076180 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): 4.5794820 4.0327684 2.4683268 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7268378370 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.191766 -0.931233 -0.284781 2 H 2 1.4430 1.100 -2.085798 -1.362166 0.138042 3 H 3 1.4430 1.100 -1.260923 -0.823832 -1.355644 4 C 4 1.9255 1.100 1.227510 -0.998730 -0.308601 5 H 5 1.4430 1.100 2.165523 -1.248486 0.152817 6 H 6 1.4430 1.100 1.292192 -0.696805 -1.335557 7 C 7 1.9255 1.100 -1.242678 0.862851 0.282577 8 H 8 1.4430 1.100 -2.158713 1.242955 -0.141897 9 H 9 1.4430 1.100 -1.307625 0.751686 1.353316 10 C 10 1.9255 1.100 1.168948 1.066087 0.310790 11 H 11 1.4430 1.100 2.092287 1.368123 -0.148959 12 H 12 1.4430 1.100 1.248626 0.768232 1.337880 13 C 13 1.9255 1.100 -0.020789 1.422032 -0.221458 14 H 14 1.4430 1.100 -0.043000 1.850295 -1.208505 15 C 15 1.9255 1.100 0.058664 -1.421013 0.221473 16 H 16 1.4430 1.100 0.058738 -1.849914 1.208493 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= 0.000001 0.000000 0.000000 Rot= 1.000000 -0.000055 -0.000002 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8468349. 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. Inv3: Mode=1 IEnd= 4494528. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 820. Iteration 1 A*A^-1 deviation from orthogonality is 4.13D-15 for 943 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 519. Iteration 1 A^-1*A deviation from orthogonality is 6.25D-12 for 1061 1014. Error on total polarization charges = 0.00532 SCF Done: E(RHF) = -231.631675400 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8618138. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.65D-02 8.19D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-05 9.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-07 7.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-09 5.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-12 3.75D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 298 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.005301839 0.029032235 0.005873573 2 1 0.000273790 0.000270687 -0.000269222 3 1 -0.000145580 -0.000377373 0.000273775 4 6 -0.000775737 -0.028527341 -0.006493499 5 1 0.000038272 -0.000768224 -0.000130987 6 1 -0.000320178 0.000858447 0.000794197 7 6 -0.003648218 -0.029276137 -0.005873941 8 1 0.000288288 -0.000255049 0.000270153 9 1 -0.000165174 0.000369516 -0.000273608 10 6 -0.002383130 0.028449089 0.006494334 11 1 -0.000005428 0.000770612 0.000130871 12 1 -0.000269640 -0.000874008 -0.000794320 13 6 0.005995484 -0.000084974 -0.001148141 14 1 0.000208806 0.000232881 0.000041467 15 6 0.005988222 0.000403038 0.001147638 16 1 0.000222063 -0.000223400 -0.000042289 ------------------------------------------------------------------- Cartesian Forces: Max 0.029276137 RMS 0.008665128 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 = 0.000017546 at pt 28 Maximum DWI gradient std dev = 0.010904076 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 = 0.31317 NET REACTION COORDINATE UP TO THIS POINT = 0.93774 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195740 -0.908314 -0.279900 2 1 0 -2.084268 -1.359151 0.136104 3 1 0 -1.262223 -0.826018 -1.354318 4 6 0 1.226976 -1.021447 -0.313593 5 1 0 2.166524 -1.257965 0.151060 6 1 0 1.289603 -0.688813 -1.330572 7 6 0 -1.245346 0.839751 0.277696 8 1 0 -2.157019 1.240028 -0.139951 9 1 0 -1.309035 0.753805 1.351994 10 6 0 1.167133 1.088743 0.315783 11 1 0 2.092749 1.377656 -0.147200 12 1 0 1.246501 0.760115 1.332894 13 6 0 -0.016301 1.421901 -0.222396 14 1 0 -0.041567 1.853116 -1.208018 15 6 0 0.063143 -1.420643 0.222411 16 1 0 0.060333 -1.852673 1.207996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079721 0.000000 3 H 1.079614 1.783633 0.000000 4 C 2.425590 3.358662 2.705072 0.000000 5 H 3.407756 4.252023 3.769489 1.074520 0.000000 6 H 2.707216 3.739452 2.555622 1.071827 1.813328 7 C 1.835513 2.357755 2.332069 3.150565 4.007157 8 H 2.357757 2.614809 2.558103 4.073799 5.001767 9 H 2.332071 2.558115 3.134032 3.515260 4.191535 10 C 3.150595 4.073829 3.515298 2.202862 2.555965 11 H 4.007172 5.001784 4.191557 2.555963 2.653469 12 H 3.368872 4.125242 4.003826 2.425956 2.513130 13 C 2.612333 3.484144 2.808329 2.742992 3.476475 14 H 3.133531 4.037073 2.947740 3.266850 4.049887 15 C 1.448994 2.150025 2.143886 1.342075 2.110869 16 H 2.164109 2.447822 3.060821 2.089791 2.430398 6 7 8 9 10 6 H 0.000000 7 C 3.368828 0.000000 8 H 4.125191 1.079721 0.000000 9 H 4.003776 1.079610 1.783645 0.000000 10 C 2.425941 2.425594 3.358655 2.705056 0.000000 11 H 2.513107 3.407749 4.252001 3.769470 1.074517 12 H 3.032375 2.707228 3.739456 2.555615 1.071825 13 C 2.718189 1.448979 2.150011 2.143879 1.342069 14 H 2.872009 2.164103 2.447812 3.060821 2.089783 15 C 2.109866 2.612390 3.484192 2.808390 2.743088 16 H 3.051229 3.133593 4.037129 2.947818 3.266953 11 12 13 14 15 11 H 0.000000 12 H 1.813331 0.000000 13 C 2.110854 2.109871 0.000000 14 H 2.430370 3.051229 1.076121 0.000000 15 C 3.476548 2.718311 2.878232 3.574156 0.000000 16 H 4.049975 2.872152 3.574175 4.424973 1.076121 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): 4.5752668 4.0276027 2.4647526 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7041871909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.195740 -0.908314 -0.279900 2 H 2 1.4430 1.100 -2.084268 -1.359151 0.136104 3 H 3 1.4430 1.100 -1.262223 -0.826018 -1.354318 4 C 4 1.9255 1.100 1.226976 -1.021447 -0.313593 5 H 5 1.4430 1.100 2.166524 -1.257965 0.151060 6 H 6 1.4430 1.100 1.289603 -0.688813 -1.330572 7 C 7 1.9255 1.100 -1.245346 0.839751 0.277696 8 H 8 1.4430 1.100 -2.157019 1.240028 -0.139951 9 H 9 1.4430 1.100 -1.309035 0.753805 1.351994 10 C 10 1.9255 1.100 1.167133 1.088743 0.315783 11 H 11 1.4430 1.100 2.092749 1.377656 -0.147200 12 H 12 1.4430 1.100 1.246501 0.760115 1.332894 13 C 13 1.9255 1.100 -0.016301 1.421901 -0.222396 14 H 14 1.4430 1.100 -0.041567 1.853116 -1.208018 15 C 15 1.9255 1.100 0.063143 -1.420643 0.222411 16 H 16 1.4430 1.100 0.060333 -1.852673 1.207996 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= 0.000006 0.000000 0.000000 Rot= 1.000000 -0.000087 -0.000003 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8460561. 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. Inv3: Mode=1 IEnd= 4472523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 879. Iteration 1 A*A^-1 deviation from orthogonality is 5.78D-15 for 910 93. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 782. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-10 for 958 910. Iteration 2 A*A^-1 deviation from unit magnitude is 4.44D-15 for 44. Iteration 2 A*A^-1 deviation from orthogonality is 4.00D-15 for 1104 626. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 310. Iteration 2 A^-1*A deviation from orthogonality is 4.44D-16 for 1157 367. Error on total polarization charges = 0.00531 SCF Done: E(RHF) = -231.637468250 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8602496. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.63D-02 7.60D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-05 8.46D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-07 7.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.80D-10 5.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-12 3.77D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 298 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.005218153 0.031608107 0.006899972 2 1 0.000259125 0.000544010 -0.000218885 3 1 -0.000126574 -0.000028536 0.000387523 4 6 0.000024597 -0.031651656 -0.007531409 5 1 0.000096697 -0.001454030 -0.000343178 6 1 -0.000285640 0.000699326 0.000803873 7 6 -0.003418680 -0.031843195 -0.006898251 8 1 0.000288893 -0.000528887 0.000220062 9 1 -0.000125875 0.000022827 -0.000387102 10 6 -0.001760742 0.031602450 0.007529682 11 1 0.000014113 0.001458555 0.000343242 12 1 -0.000244270 -0.000713396 -0.000803845 13 6 0.005128088 -0.000243512 -0.001584489 14 1 0.000115995 0.000396504 0.000080831 15 6 0.005113640 0.000523356 0.001584070 16 1 0.000138786 -0.000391923 -0.000082097 ------------------------------------------------------------------- Cartesian Forces: Max 0.031843195 RMS 0.009498317 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 = 0.000014777 at pt 33 Maximum DWI gradient std dev = 0.007901014 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 = 0.31316 NET REACTION COORDINATE UP TO THIS POINT = 1.25089 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.199213 -0.885760 -0.274777 2 1 0 -2.082897 -1.353790 0.134782 3 1 0 -1.263176 -0.824905 -1.351804 4 6 0 1.227102 -1.044421 -0.318922 5 1 0 2.167633 -1.273030 0.147357 6 1 0 1.287642 -0.683258 -1.325812 7 6 0 -1.247536 0.817043 0.272575 8 1 0 -2.155352 1.234748 -0.138619 9 1 0 -1.309907 0.752651 1.349485 10 6 0 1.165963 1.111683 0.321108 11 1 0 2.093002 1.392768 -0.143497 12 1 0 1.244864 0.754464 1.328133 13 6 0 -0.012940 1.421647 -0.223565 14 1 0 -0.041178 1.857059 -1.207208 15 6 0 0.066490 -1.420200 0.223581 16 1 0 0.060950 -1.856605 1.207174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080597 0.000000 3 H 1.080640 1.778089 0.000000 4 C 2.431898 3.355242 2.704907 0.000000 5 H 3.415234 4.251315 3.770776 1.074372 0.000000 6 H 2.707421 3.734097 2.554880 1.071416 1.814508 7 C 1.789264 2.330093 2.309728 3.152578 4.005928 8 H 2.330085 2.603945 2.551463 4.082661 5.005889 9 H 2.309734 2.551492 3.128551 3.528381 4.200212 10 C 3.152604 4.082691 3.528417 2.249925 2.592371 11 H 4.005946 5.005912 4.200239 2.592383 2.682656 12 H 3.351592 4.116165 3.995839 2.439076 2.521203 13 C 2.594994 3.480831 2.807669 2.761936 3.486224 14 H 3.119861 4.034738 2.950783 3.288796 4.063391 15 C 1.461503 2.152245 2.145746 1.335118 2.107669 16 H 2.174105 2.449270 3.060406 2.085312 2.429380 6 7 8 9 10 6 H 0.000000 7 C 3.351547 0.000000 8 H 4.116112 1.080596 0.000000 9 H 3.995787 1.080635 1.778103 0.000000 10 C 2.439050 2.431901 3.355239 2.704884 0.000000 11 H 2.521182 3.415226 4.251294 3.770747 1.074369 12 H 3.018658 2.707430 3.734100 2.554861 1.071414 13 C 2.708706 1.461481 2.152226 2.145732 1.335125 14 H 2.869327 2.174096 2.449262 3.060404 2.085312 15 C 2.105924 2.595057 3.480879 2.807742 2.762025 16 H 3.049187 3.119937 4.034801 2.950885 3.288906 11 12 13 14 15 11 H 0.000000 12 H 1.814514 0.000000 13 C 2.107661 2.105937 0.000000 14 H 2.429356 3.049192 1.076074 0.000000 15 C 3.486300 2.708831 2.877906 3.577594 0.000000 16 H 4.063493 2.869489 3.577627 4.430686 1.076075 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): 4.5707154 4.0193848 2.4599079 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6673680910 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.199213 -0.885760 -0.274777 2 H 2 1.4430 1.100 -2.082897 -1.353790 0.134782 3 H 3 1.4430 1.100 -1.263176 -0.824905 -1.351804 4 C 4 1.9255 1.100 1.227102 -1.044421 -0.318922 5 H 5 1.4430 1.100 2.167633 -1.273030 0.147357 6 H 6 1.4430 1.100 1.287642 -0.683258 -1.325812 7 C 7 1.9255 1.100 -1.247536 0.817043 0.272575 8 H 8 1.4430 1.100 -2.155352 1.234748 -0.138619 9 H 9 1.4430 1.100 -1.309907 0.752651 1.349485 10 C 10 1.9255 1.100 1.165963 1.111683 0.321108 11 H 11 1.4430 1.100 2.093002 1.392768 -0.143497 12 H 12 1.4430 1.100 1.244864 0.754464 1.328133 13 C 13 1.9255 1.100 -0.012940 1.421647 -0.223565 14 H 14 1.4430 1.100 -0.041178 1.857059 -1.207208 15 C 15 1.9255 1.100 0.066490 -1.420200 0.223581 16 H 16 1.4430 1.100 0.060950 -1.856605 1.207174 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000117 -0.000004 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8476263. 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. Inv3: Mode=1 IEnd= 4516587. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1079. Iteration 1 A*A^-1 deviation from orthogonality is 6.09D-15 for 817 67. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 5.22D-11 for 892 846. Error on total polarization charges = 0.00532 SCF Done: E(RHF) = -231.643537800 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8633876. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-02 6.99D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-05 8.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-07 7.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.32D-10 4.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-12 3.71D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.004444226 0.030957667 0.007187205 2 1 0.000213536 0.000814310 -0.000138831 3 1 -0.000085054 0.000346294 0.000469379 4 6 0.000734497 -0.032303278 -0.007972903 5 1 0.000127103 -0.002164899 -0.000572796 6 1 -0.000187579 0.000397458 0.000733373 7 6 -0.002683555 -0.031151398 -0.007184014 8 1 0.000258345 -0.000801570 0.000140172 9 1 -0.000063010 -0.000348853 -0.000468816 10 6 -0.001092674 0.032277553 0.007963786 11 1 0.000004383 0.002169062 0.000572611 12 1 -0.000163721 -0.000406858 -0.000733203 13 6 0.003714341 -0.000455834 -0.001854048 14 1 -0.000023809 0.000523363 0.000121116 15 6 0.003685013 0.000672293 0.001859408 16 1 0.000006411 -0.000525311 -0.000122439 ------------------------------------------------------------------- Cartesian Forces: Max 0.032303278 RMS 0.009489309 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= -0.0032942865 Current lowest Hessian eigenvalue = 0.0004288380 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011616 at pt 45 Maximum DWI gradient std dev = 0.006464526 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31314 NET REACTION COORDINATE UP TO THIS POINT = 1.56403 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202054 -0.864048 -0.269591 2 1 0 -2.081786 -1.346219 0.134057 3 1 0 -1.263706 -0.820824 -1.348461 4 6 0 1.227703 -1.067811 -0.324553 5 1 0 2.168725 -1.294379 0.141601 6 1 0 1.286600 -0.680554 -1.321490 7 6 0 -1.249142 0.795211 0.267391 8 1 0 -2.153823 1.227246 -0.137882 9 1 0 -1.310189 0.748561 1.346149 10 6 0 1.165241 1.135053 0.326730 11 1 0 2.092884 1.414142 -0.137745 12 1 0 1.243982 0.751708 1.323809 13 6 0 -0.010620 1.421247 -0.224903 14 1 0 -0.042033 1.862025 -1.206030 15 6 0 0.068785 -1.419659 0.224925 16 1 0 0.060381 -1.861617 1.205988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081364 0.000000 3 H 1.081495 1.772894 0.000000 4 C 2.438905 3.352693 2.704905 0.000000 5 H 3.422925 4.250834 3.771754 1.074316 0.000000 6 H 2.708055 3.729310 2.554303 1.071131 1.815368 7 C 1.744622 2.301476 2.285336 3.155315 4.007995 8 H 2.301461 2.588795 2.540158 4.091069 5.012097 9 H 2.285348 2.540203 3.118662 3.539964 4.210389 10 C 3.155327 4.091090 3.539987 2.297974 2.635032 11 H 4.008010 5.012119 4.210416 2.635057 2.723944 12 H 3.336567 4.108228 3.987780 2.455201 2.537565 13 C 2.577612 3.475262 2.803479 2.781867 3.501213 14 H 3.107096 4.031037 2.951348 3.312578 4.082456 15 C 1.472508 2.153743 2.147017 1.329967 2.105323 16 H 2.183167 2.450215 3.059684 2.082144 2.428949 6 7 8 9 10 6 H 0.000000 7 C 3.336527 0.000000 8 H 4.108179 1.081364 0.000000 9 H 3.987728 1.081490 1.772908 0.000000 10 C 2.455156 2.438905 3.352692 2.704873 0.000000 11 H 2.537537 3.422915 4.250817 3.771716 1.074314 12 H 3.008454 2.708058 3.729310 2.554271 1.071130 13 C 2.702378 1.472485 2.153724 2.146995 1.329983 14 H 2.871116 2.183158 2.450213 3.059679 2.082150 15 C 2.102557 2.577670 3.475301 2.803549 2.781930 16 H 3.047403 3.107177 4.031099 2.951464 3.312679 11 12 13 14 15 11 H 0.000000 12 H 1.815377 0.000000 13 C 2.105320 2.102574 0.000000 14 H 2.428930 3.047412 1.076049 0.000000 15 C 3.501275 2.702493 2.877394 3.581810 0.000000 16 H 4.082559 2.871282 3.581855 4.437774 1.076049 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): 4.5664391 4.0069789 2.4536182 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6119085523 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.202054 -0.864048 -0.269591 2 H 2 1.4430 1.100 -2.081786 -1.346219 0.134057 3 H 3 1.4430 1.100 -1.263706 -0.820824 -1.348461 4 C 4 1.9255 1.100 1.227703 -1.067811 -0.324553 5 H 5 1.4430 1.100 2.168725 -1.294379 0.141601 6 H 6 1.4430 1.100 1.286600 -0.680554 -1.321490 7 C 7 1.9255 1.100 -1.249142 0.795211 0.267391 8 H 8 1.4430 1.100 -2.153823 1.227246 -0.137882 9 H 9 1.4430 1.100 -1.310189 0.748561 1.346149 10 C 10 1.9255 1.100 1.165241 1.135053 0.326730 11 H 11 1.4430 1.100 2.092884 1.414142 -0.137745 12 H 12 1.4430 1.100 1.243982 0.751708 1.323809 13 C 13 1.9255 1.100 -0.010620 1.421247 -0.224903 14 H 14 1.4430 1.100 -0.042033 1.862025 -1.206030 15 C 15 1.9255 1.100 0.068785 -1.419659 0.224925 16 H 16 1.4430 1.100 0.060381 -1.861617 1.205988 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000011 0.000000 0.000000 Rot= 1.000000 -0.000145 -0.000005 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8481535. 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. Inv3: Mode=1 IEnd= 4531323. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 288. Iteration 1 A*A^-1 deviation from orthogonality is 6.77D-15 for 861 8. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 776. Iteration 1 A^-1*A deviation from orthogonality is 9.06D-13 for 831 816. Error on total polarization charges = 0.00534 SCF Done: E(RHF) = -231.649457199 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8644381. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-02 6.39D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-05 9.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-07 7.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-10 4.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-12 3.81D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 298 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.003284599 0.027809209 0.006741131 2 1 0.000156345 0.000983086 -0.000067674 3 1 -0.000028757 0.000621396 0.000485907 4 6 0.001112708 -0.031339430 -0.007886279 5 1 0.000113136 -0.002788978 -0.000772299 6 1 -0.000053459 0.000041516 0.000615388 7 6 -0.001705058 -0.027945342 -0.006737651 8 1 0.000210626 -0.000973192 0.000069032 9 1 0.000008205 -0.000620807 -0.000485384 10 6 -0.000663150 0.031332485 0.007874599 11 1 -0.000044465 0.002789539 0.000771369 12 1 -0.000050320 -0.000044714 -0.000615331 13 6 0.002291791 -0.000613142 -0.001916471 14 1 -0.000174316 0.000605014 0.000161170 15 6 0.002250698 0.000757096 0.001924476 16 1 -0.000139385 -0.000613736 -0.000161982 ------------------------------------------------------------------- Cartesian Forces: Max 0.031339430 RMS 0.008884503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008712 at pt 33 Maximum DWI gradient std dev = 0.005515494 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31311 NET REACTION COORDINATE UP TO THIS POINT = 1.87714 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204150 -0.843824 -0.264611 2 1 0 -2.080939 -1.337063 0.133737 3 1 0 -1.263689 -0.814524 -1.344746 4 6 0 1.228558 -1.091879 -0.330439 5 1 0 2.169542 -1.322589 0.133790 6 1 0 1.286729 -0.681046 -1.317751 7 6 0 -1.250089 0.774903 0.262416 8 1 0 -2.152468 1.218149 -0.137550 9 1 0 -1.309801 0.742280 1.342440 10 6 0 1.164734 1.159115 0.332608 11 1 0 2.092106 1.442333 -0.129946 12 1 0 1.244086 0.752203 1.320068 13 6 0 -0.009203 1.420757 -0.226337 14 1 0 -0.044267 1.867961 -1.204421 15 6 0 0.070169 -1.419077 0.226365 16 1 0 0.058489 -1.867664 1.204375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082001 0.000000 3 H 1.082171 1.768293 0.000000 4 C 2.446207 3.350873 2.705002 0.000000 5 H 3.430705 4.250506 3.772436 1.074331 0.000000 6 H 2.709257 3.725368 2.554051 1.070959 1.816015 7 C 1.702981 2.273163 2.260406 3.159121 4.013714 8 H 2.273144 2.570568 2.525671 4.099362 5.020831 9 H 2.260421 2.525724 3.105920 3.550483 4.222599 10 C 3.159121 4.099372 3.550494 2.347484 2.684776 11 H 4.013720 5.020844 4.222618 2.684799 2.778551 12 H 3.324510 4.102220 3.980553 2.474884 2.562905 13 C 2.560799 3.468042 2.796615 2.802897 3.521728 14 H 3.095537 4.026274 2.949985 3.338350 4.107478 15 C 1.481844 2.154663 2.147801 1.326256 2.103627 16 H 2.190987 2.450501 3.058639 2.080038 2.428951 6 7 8 9 10 6 H 0.000000 7 C 3.324479 0.000000 8 H 4.102181 1.082001 0.000000 9 H 3.980507 1.082165 1.768307 0.000000 10 C 2.474825 2.446205 3.350874 2.704965 0.000000 11 H 2.562860 3.430697 4.250497 3.772395 1.074331 12 H 3.002350 2.709254 3.725364 2.554004 1.070958 13 C 2.699667 1.481825 2.154650 2.147777 1.326274 14 H 2.877817 2.190980 2.450506 3.058633 2.080049 15 C 2.099762 2.560845 3.468070 2.796677 2.802933 16 H 3.045941 3.095614 4.026330 2.950100 3.338435 11 12 13 14 15 11 H 0.000000 12 H 1.816027 0.000000 13 C 2.103629 2.099778 0.000000 14 H 2.428939 3.045951 1.076044 0.000000 15 C 3.521768 2.699764 2.876785 3.586762 0.000000 16 H 4.107565 2.877974 3.586814 4.446095 1.076044 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): 4.5631351 3.9886238 2.4454967 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5260508214 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.204150 -0.843824 -0.264611 2 H 2 1.4430 1.100 -2.080939 -1.337063 0.133737 3 H 3 1.4430 1.100 -1.263689 -0.814524 -1.344746 4 C 4 1.9255 1.100 1.228558 -1.091879 -0.330439 5 H 5 1.4430 1.100 2.169542 -1.322589 0.133790 6 H 6 1.4430 1.100 1.286729 -0.681046 -1.317751 7 C 7 1.9255 1.100 -1.250089 0.774903 0.262416 8 H 8 1.4430 1.100 -2.152468 1.218149 -0.137550 9 H 9 1.4430 1.100 -1.309801 0.742280 1.342440 10 C 10 1.9255 1.100 1.164734 1.159115 0.332608 11 H 11 1.4430 1.100 2.092106 1.442333 -0.129946 12 H 12 1.4430 1.100 1.244086 0.752203 1.320068 13 C 13 1.9255 1.100 -0.009203 1.420757 -0.226337 14 H 14 1.4430 1.100 -0.044267 1.867961 -1.204421 15 C 15 1.9255 1.100 0.070169 -1.419077 0.226365 16 H 16 1.4430 1.100 0.058489 -1.867664 1.204375 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000025 -0.000001 0.000000 Rot= 1.000000 -0.000169 -0.000006 0.000001 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8502563. 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. Inv3: Mode=1 IEnd= 4590507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 13. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 1034 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 567. Iteration 1 A^-1*A deviation from orthogonality is 6.80D-11 for 835 820. Error on total polarization charges = 0.00536 SCF Done: E(RHF) = -231.654940792 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8686497. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-02 5.85D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-03 9.59D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-05 9.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-07 6.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.85D-10 4.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-12 3.90D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.002008698 0.022917822 0.005658297 2 1 0.000107661 0.000997167 -0.000031738 3 1 0.000036519 0.000736898 0.000433543 4 6 0.001136805 -0.029425753 -0.007391145 5 1 0.000047116 -0.003243582 -0.000910267 6 1 0.000087235 -0.000302770 0.000479013 7 6 -0.000708551 -0.022992939 -0.005656076 8 1 0.000162993 -0.000989700 0.000032971 9 1 0.000079222 -0.000733284 -0.000433095 10 6 -0.000532885 0.029427286 0.007382330 11 1 -0.000136085 0.003238280 0.000909130 12 1 0.000070436 0.000306541 -0.000478915 13 6 0.001137833 -0.000590121 -0.001788210 14 1 -0.000305491 0.000641708 0.000195744 15 6 0.001094446 0.000669267 0.001794578 16 1 -0.000268557 -0.000656819 -0.000196162 ------------------------------------------------------------------- Cartesian Forces: Max 0.029427286 RMS 0.007909120 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 = 0.000006348 at pt 33 Maximum DWI gradient std dev = 0.005027312 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31306 NET REACTION COORDINATE UP TO THIS POINT = 2.19020 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205407 -0.825920 -0.260200 2 1 0 -2.080261 -1.327378 0.133476 3 1 0 -1.262942 -0.807046 -1.341181 4 6 0 1.229456 -1.116939 -0.336529 5 1 0 2.169707 -1.358008 0.124056 6 1 0 1.288221 -0.685074 -1.314706 7 6 0 -1.250331 0.756958 0.258006 8 1 0 -2.151250 1.208518 -0.137276 9 1 0 -1.308622 0.734856 1.338880 10 6 0 1.164211 1.184175 0.338692 11 1 0 2.090270 1.477674 -0.120223 12 1 0 1.245349 0.756302 1.317024 13 6 0 -0.008539 1.420348 -0.227780 14 1 0 -0.047933 1.874830 -1.202347 15 6 0 0.070800 -1.418619 0.227811 16 1 0 0.055216 -1.874716 1.202295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082501 0.000000 3 H 1.082676 1.764474 0.000000 4 C 2.453381 3.349539 2.705070 0.000000 5 H 3.438338 4.250089 3.772739 1.074396 0.000000 6 H 2.711089 3.722426 2.554214 1.070883 1.816562 7 C 1.666151 2.246942 2.236888 3.164539 4.023393 8 H 2.246923 2.551296 2.510175 4.108117 5.032497 9 H 2.236902 2.510226 3.092293 3.560615 4.237293 10 C 3.164529 4.108115 3.560619 2.399022 2.742223 11 H 4.023385 5.032495 4.237301 2.742227 2.847292 12 H 3.316213 4.099048 3.975127 2.498705 2.597676 13 C 2.545440 3.460135 2.788274 2.825294 3.547931 14 H 3.085683 4.021059 2.947538 3.366310 4.138661 15 C 1.489346 2.155061 2.148168 1.323622 2.102344 16 H 2.197279 2.449942 3.057242 2.078712 2.429127 6 7 8 9 10 6 H 0.000000 7 C 3.316192 0.000000 8 H 4.099023 1.082501 0.000000 9 H 3.975087 1.082670 1.764486 0.000000 10 C 2.498639 2.453373 3.349540 2.705026 0.000000 11 H 2.597605 3.438329 4.250086 3.772695 1.074398 12 H 3.000901 2.711077 3.722415 2.554155 1.070883 13 C 2.701074 1.489336 2.155057 2.148147 1.323636 14 H 2.889817 2.197278 2.449957 3.057239 2.078725 15 C 2.097513 2.545473 3.460150 2.788321 2.825310 16 H 3.044806 3.085748 4.021103 2.947639 3.366377 11 12 13 14 15 11 H 0.000000 12 H 1.816576 0.000000 13 C 2.102346 2.097525 0.000000 14 H 2.429123 3.044817 1.076051 0.000000 15 C 3.547943 2.701154 2.876385 3.592527 0.000000 16 H 4.138721 2.889954 3.592580 4.455562 1.076051 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): 4.5614871 3.9620413 2.4349474 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3884839609 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.205407 -0.825920 -0.260200 2 H 2 1.4430 1.100 -2.080261 -1.327378 0.133476 3 H 3 1.4430 1.100 -1.262942 -0.807046 -1.341181 4 C 4 1.9255 1.100 1.229456 -1.116939 -0.336529 5 H 5 1.4430 1.100 2.169707 -1.358008 0.124056 6 H 6 1.4430 1.100 1.288221 -0.685074 -1.314706 7 C 7 1.9255 1.100 -1.250331 0.756958 0.258006 8 H 8 1.4430 1.100 -2.151250 1.208518 -0.137276 9 H 9 1.4430 1.100 -1.308622 0.734856 1.338880 10 C 10 1.9255 1.100 1.164211 1.184175 0.338692 11 H 11 1.4430 1.100 2.090270 1.477674 -0.120223 12 H 12 1.4430 1.100 1.245349 0.756302 1.317024 13 C 13 1.9255 1.100 -0.008539 1.420348 -0.227780 14 H 14 1.4430 1.100 -0.047933 1.874830 -1.202347 15 C 15 1.9255 1.100 0.070800 -1.418619 0.227811 16 H 16 1.4430 1.100 0.055216 -1.874716 1.202295 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000041 -0.000002 0.000000 Rot= 1.000000 -0.000188 -0.000006 0.000001 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8473615. 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. Inv3: Mode=1 IEnd= 4509228. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 810. Iteration 1 A*A^-1 deviation from orthogonality is 5.38D-15 for 789 543. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 80. Iteration 1 A^-1*A deviation from orthogonality is 7.27D-11 for 1134 1077. Error on total polarization charges = 0.00538 SCF Done: E(RHF) = -231.659827591 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8628622. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 5.39D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-03 9.16D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-07 6.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.71D-10 4.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-12 3.93D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000829851 0.017147413 0.004154989 2 1 0.000078296 0.000859663 -0.000039372 3 1 0.000105067 0.000697538 0.000329542 4 6 0.000914201 -0.027014881 -0.006615968 5 1 -0.000065046 -0.003478161 -0.000972897 6 1 0.000209322 -0.000596793 0.000344027 7 6 0.000142605 -0.017166617 -0.004154935 8 1 0.000126190 -0.000853777 0.000040352 9 1 0.000145068 -0.000690785 -0.000329177 10 6 -0.000621267 0.027014411 0.006614239 11 1 -0.000262048 0.003466853 0.000972512 12 1 0.000175629 0.000606717 -0.000343905 13 6 0.000333929 -0.000290107 -0.001515868 14 1 -0.000397217 0.000639242 0.000217691 15 6 0.000305922 0.000318578 0.001516928 16 1 -0.000360799 -0.000659296 -0.000218157 ------------------------------------------------------------------- Cartesian Forces: Max 0.027014881 RMS 0.006782830 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 = 0.000004282 at pt 33 Maximum DWI gradient std dev = 0.004935648 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31296 NET REACTION COORDINATE UP TO THIS POINT = 2.50316 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205774 -0.811240 -0.256748 2 1 0 -2.079597 -1.318476 0.132809 3 1 0 -1.261255 -0.799563 -1.338291 4 6 0 1.230216 -1.143176 -0.342723 5 1 0 2.168797 -1.400324 0.112760 6 1 0 1.291154 -0.692959 -1.312462 7 6 0 -1.249864 0.742282 0.254554 8 1 0 -2.150089 1.199671 -0.136600 9 1 0 -1.306506 0.727476 1.335992 10 6 0 1.163481 1.210407 0.344887 11 1 0 2.086965 1.519856 -0.108927 12 1 0 1.247833 0.764327 1.314783 13 6 0 -0.008483 1.420338 -0.229131 14 1 0 -0.052950 1.882553 -1.199846 15 6 0 0.070845 -1.418599 0.229161 16 1 0 0.050635 -1.882694 1.199787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082871 0.000000 3 H 1.083028 1.761559 0.000000 4 C 2.460004 3.348392 2.704932 0.000000 5 H 3.445473 4.249230 3.772495 1.074487 0.000000 6 H 2.713516 3.720490 2.554765 1.070889 1.817107 7 C 1.636094 2.224859 2.216883 3.172143 4.037091 8 H 2.224844 2.533498 2.496202 4.117995 5.047269 9 H 2.216894 2.496245 3.079884 3.571048 4.254592 10 C 3.172127 4.117982 3.571052 2.452879 2.807215 11 H 4.037077 5.047257 4.254600 2.807208 2.929725 12 H 3.312448 4.099625 3.972415 2.527094 2.641732 13 C 2.532630 3.452770 2.779863 2.849366 3.579605 14 H 3.078142 4.016198 2.944981 3.396500 4.175688 15 C 1.494907 2.154927 2.148162 1.321760 2.101258 16 H 2.201834 2.448403 3.055499 2.077892 2.429180 6 7 8 9 10 6 H 0.000000 7 C 3.312435 0.000000 8 H 4.099616 1.082871 0.000000 9 H 3.972377 1.083022 1.761569 0.000000 10 C 2.527035 2.459987 3.348386 2.704874 0.000000 11 H 2.641659 3.445456 4.249224 3.772439 1.074490 12 H 3.004659 2.713496 3.720471 2.554692 1.070888 13 C 2.707155 1.494905 2.154932 2.148146 1.321766 14 H 2.907329 2.201840 2.448430 3.055499 2.077903 15 C 2.095783 2.532651 3.452776 2.779894 2.849371 16 H 3.043970 3.078191 4.016228 2.945059 3.396550 11 12 13 14 15 11 H 0.000000 12 H 1.817117 0.000000 13 C 2.101250 2.095793 0.000000 14 H 2.429175 3.043981 1.076061 0.000000 15 C 3.579603 2.707221 2.876785 3.599304 0.000000 16 H 4.175729 2.907443 3.599350 4.466100 1.076062 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): 4.5620587 3.9250963 2.4213373 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1719374673 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.205774 -0.811240 -0.256748 2 H 2 1.4430 1.100 -2.079597 -1.318476 0.132809 3 H 3 1.4430 1.100 -1.261255 -0.799563 -1.338291 4 C 4 1.9255 1.100 1.230216 -1.143176 -0.342723 5 H 5 1.4430 1.100 2.168797 -1.400324 0.112760 6 H 6 1.4430 1.100 1.291154 -0.692959 -1.312462 7 C 7 1.9255 1.100 -1.249864 0.742282 0.254554 8 H 8 1.4430 1.100 -2.150089 1.199671 -0.136600 9 H 9 1.4430 1.100 -1.306506 0.727476 1.335992 10 C 10 1.9255 1.100 1.163481 1.210407 0.344887 11 H 11 1.4430 1.100 2.086965 1.519856 -0.108927 12 H 12 1.4430 1.100 1.247833 0.764327 1.314783 13 C 13 1.9255 1.100 -0.008483 1.420338 -0.229131 14 H 14 1.4430 1.100 -0.052950 1.882553 -1.199846 15 C 15 1.9255 1.100 0.070845 -1.418599 0.229161 16 H 16 1.4430 1.100 0.050635 -1.882694 1.199787 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000056 -0.000002 0.000000 Rot= 1.000000 -0.000196 -0.000005 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8463203. 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. Inv3: Mode=1 IEnd= 4479852. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 932 85. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 516. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-11 for 954 921. Error on total polarization charges = 0.00540 SCF Done: E(RHF) = -231.664077591 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8607731. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 5.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-03 9.11D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.89D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 6.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-10 4.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-12 3.91D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000099276 0.011545013 0.002568654 2 1 0.000067179 0.000629807 -0.000081170 3 1 0.000168904 0.000559406 0.000205738 4 6 0.000590321 -0.024407081 -0.005688964 5 1 -0.000202121 -0.003477800 -0.000961509 6 1 0.000294754 -0.000820797 0.000222227 7 6 0.000754372 -0.011521847 -0.002571013 8 1 0.000102335 -0.000624803 0.000081798 9 1 0.000201094 -0.000549306 -0.000205489 10 6 -0.000797900 0.024400668 0.005691444 11 1 -0.000398969 0.003460037 0.000961782 12 1 0.000247892 0.000835083 -0.000221774 13 6 -0.000143819 0.000313545 -0.001157853 14 1 -0.000441341 0.000607753 0.000221369 15 6 -0.000134945 -0.000319142 0.001156726 16 1 -0.000407031 -0.000630535 -0.000221967 ------------------------------------------------------------------- Cartesian Forces: Max 0.024407081 RMS 0.005719355 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 = 0.000002347 at pt 33 Maximum DWI gradient std dev = 0.005012548 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31284 NET REACTION COORDINATE UP TO THIS POINT = 2.81600 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205284 -0.800309 -0.254517 2 1 0 -2.078815 -1.311453 0.131299 3 1 0 -1.258483 -0.793032 -1.336445 4 6 0 1.230715 -1.170430 -0.348840 5 1 0 2.166489 -1.448032 0.100572 6 1 0 1.295391 -0.704788 -1.311101 7 6 0 -1.248754 0.731393 0.252319 8 1 0 -2.148914 1.192707 -0.135085 9 1 0 -1.303359 0.721107 1.334146 10 6 0 1.162429 1.237649 0.351010 11 1 0 2.081959 1.567354 -0.096731 12 1 0 1.251390 0.776366 1.313431 13 6 0 -0.008884 1.421166 -0.230272 14 1 0 -0.059049 1.890956 -1.197073 15 6 0 0.070481 -1.419450 0.230299 16 1 0 0.045010 -1.891416 1.197007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083134 0.000000 3 H 1.083259 1.759538 0.000000 4 C 2.465761 3.347150 2.704422 0.000000 5 H 3.451736 4.247612 3.771535 1.074573 0.000000 6 H 2.716407 3.719386 2.555524 1.070959 1.817703 7 C 1.613965 2.208364 2.201849 3.182152 4.054233 8 H 2.208351 2.519264 2.485818 4.129407 5.064754 9 H 2.201858 2.485855 3.070291 3.582162 4.273958 10 C 3.182137 4.129390 3.582176 2.508644 2.878148 11 H 4.054218 5.064738 4.273975 2.878130 3.023016 12 H 3.313550 4.104472 3.972948 2.559997 2.693767 13 C 2.523274 3.447108 2.772686 2.875245 3.615799 14 H 3.073300 4.012412 2.943103 3.428567 4.217314 15 C 1.498652 2.154284 2.147843 1.320438 2.100213 16 H 2.204693 2.445961 3.053509 2.077345 2.428875 6 7 8 9 10 6 H 0.000000 7 C 3.313544 0.000000 8 H 4.104478 1.083135 0.000000 9 H 3.972910 1.083253 1.759548 0.000000 10 C 2.559951 2.465733 3.347133 2.704345 0.000000 11 H 2.693698 3.451712 4.247602 3.771462 1.074576 12 H 3.013955 2.716376 3.719356 2.555431 1.070958 13 C 2.718272 1.498652 2.154294 2.147825 1.320433 14 H 2.930085 2.204704 2.445998 3.053510 2.077350 15 C 2.094531 2.523290 3.447112 2.772706 2.875255 16 H 3.043378 3.073335 4.012429 2.943159 3.428613 11 12 13 14 15 11 H 0.000000 12 H 1.817709 0.000000 13 C 2.100197 2.094535 0.000000 14 H 2.428866 3.043385 1.076068 0.000000 15 C 3.615797 2.718332 2.878806 3.607348 0.000000 16 H 4.217347 2.930183 3.607386 4.477587 1.076069 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): 4.5651482 3.8771514 2.4044033 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8574447221 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.205284 -0.800309 -0.254517 2 H 2 1.4430 1.100 -2.078815 -1.311453 0.131299 3 H 3 1.4430 1.100 -1.258483 -0.793032 -1.336445 4 C 4 1.9255 1.100 1.230715 -1.170430 -0.348840 5 H 5 1.4430 1.100 2.166489 -1.448032 0.100572 6 H 6 1.4430 1.100 1.295391 -0.704788 -1.311101 7 C 7 1.9255 1.100 -1.248754 0.731393 0.252319 8 H 8 1.4430 1.100 -2.148914 1.192707 -0.135085 9 H 9 1.4430 1.100 -1.303359 0.721107 1.334146 10 C 10 1.9255 1.100 1.162429 1.237649 0.351010 11 H 11 1.4430 1.100 2.081959 1.567354 -0.096731 12 H 12 1.4430 1.100 1.251390 0.776366 1.313431 13 C 13 1.9255 1.100 -0.008884 1.421166 -0.230272 14 H 14 1.4430 1.100 -0.059049 1.890956 -1.197073 15 C 15 1.9255 1.100 0.070481 -1.419450 0.230299 16 H 16 1.4430 1.100 0.045010 -1.891416 1.197007 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000069 -0.000002 0.000000 Rot= 1.000000 -0.000190 -0.000004 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8457873. 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. Inv3: Mode=1 IEnd= 4465200. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 1203 333. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 331. Iteration 1 A^-1*A deviation from orthogonality is 5.36D-09 for 1208 1203. Iteration 2 A*A^-1 deviation from unit magnitude is 5.33D-15 for 286. Iteration 2 A*A^-1 deviation from orthogonality is 7.58D-15 for 778 534. Iteration 2 A^-1*A deviation from unit magnitude is 1.11D-15 for 93. Iteration 2 A^-1*A deviation from orthogonality is 5.19D-16 for 534 108. Error on total polarization charges = 0.00541 SCF Done: E(RHF) = -231.667751361 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8597239. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-02 4.88D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-03 8.93D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-07 5.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.95D-12 3.86D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000717744 0.007087875 0.001247507 2 1 0.000065117 0.000398340 -0.000135696 3 1 0.000219170 0.000401136 0.000097111 4 6 0.000286278 -0.021820492 -0.004731132 5 1 -0.000327401 -0.003274229 -0.000888737 6 1 0.000334904 -0.000966240 0.000121057 7 6 0.001120067 -0.007038088 -0.001250399 8 1 0.000087412 -0.000393801 0.000136008 9 1 0.000242151 -0.000388501 -0.000097045 10 6 -0.000952496 0.021807701 0.004735129 11 1 -0.000512227 0.003250054 0.000888881 12 1 0.000278965 0.000983606 -0.000120027 13 6 -0.000381612 0.001116738 -0.000782168 14 1 -0.000443003 0.000560793 0.000206250 15 6 -0.000323816 -0.001140463 0.000780247 16 1 -0.000411254 -0.000584430 -0.000206985 ------------------------------------------------------------------- Cartesian Forces: Max 0.021820492 RMS 0.004859365 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 = 0.000000782 at pt 32 Maximum DWI gradient std dev = 0.005199582 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31284 NET REACTION COORDINATE UP TO THIS POINT = 3.12883 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204066 -0.792797 -0.253473 2 1 0 -2.077884 -1.306582 0.128708 3 1 0 -1.254638 -0.787771 -1.335692 4 6 0 1.230908 -1.198285 -0.354674 5 1 0 2.162750 -1.498667 0.088335 6 1 0 1.300556 -0.720231 -1.310618 7 6 0 -1.247111 0.723958 0.251270 8 1 0 -2.147710 1.187899 -0.132494 9 1 0 -1.299217 0.716064 1.333393 10 6 0 1.161040 1.265480 0.356851 11 1 0 2.075364 1.617692 -0.084488 12 1 0 1.255659 0.792086 1.312968 13 6 0 -0.009608 1.423213 -0.231115 14 1 0 -0.065850 1.899810 -1.194251 15 6 0 0.069867 -1.421541 0.231139 16 1 0 0.038711 -1.900642 1.194171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083326 0.000000 3 H 1.083411 1.758228 0.000000 4 C 2.470579 3.345667 2.703490 0.000000 5 H 3.456955 4.245174 3.769850 1.074624 0.000000 6 H 2.719551 3.718780 2.556210 1.071081 1.818353 7 C 1.599113 2.197339 2.191763 3.194176 4.073544 8 H 2.197330 2.509092 2.479624 4.142257 5.083943 9 H 2.191771 2.479654 3.063906 3.593861 4.294231 10 C 3.194171 4.142243 3.593889 2.565401 2.952292 11 H 4.073534 5.083926 4.294261 2.952259 3.122371 12 H 3.319012 4.113318 3.976548 2.596770 2.751379 13 C 2.517525 3.443693 2.767425 2.902826 3.654938 14 H 3.070950 4.009919 2.942162 3.461886 4.261611 15 C 1.501024 2.153262 2.147309 1.319483 2.099167 16 H 2.206239 2.442968 3.051465 2.076911 2.428168 6 7 8 9 10 6 H 0.000000 7 C 3.319003 0.000000 8 H 4.113330 1.083326 0.000000 9 H 3.976501 1.083406 1.758236 0.000000 10 C 2.596722 2.470544 3.345640 2.703398 0.000000 11 H 2.751292 3.456925 4.245160 3.769764 1.074626 12 H 3.028584 2.719504 3.718730 2.556089 1.071081 13 C 2.734266 1.501021 2.153272 2.147286 1.319470 14 H 2.957232 2.206249 2.443008 3.051465 2.076909 15 C 2.093668 2.517539 3.443698 2.767438 2.902851 16 H 3.042957 3.070981 4.009934 2.942208 3.461944 11 12 13 14 15 11 H 0.000000 12 H 1.818357 0.000000 13 C 2.099150 2.093660 0.000000 14 H 2.428160 3.042956 1.076075 0.000000 15 C 3.654939 2.734338 2.883162 3.616839 0.000000 16 H 4.261643 2.957340 3.616875 4.489869 1.076076 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): 4.5707118 3.8198771 2.3845362 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4492538828 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.204066 -0.792797 -0.253473 2 H 2 1.4430 1.100 -2.077884 -1.306582 0.128708 3 H 3 1.4430 1.100 -1.254638 -0.787771 -1.335692 4 C 4 1.9255 1.100 1.230908 -1.198285 -0.354674 5 H 5 1.4430 1.100 2.162750 -1.498667 0.088335 6 H 6 1.4430 1.100 1.300556 -0.720231 -1.310618 7 C 7 1.9255 1.100 -1.247111 0.723958 0.251270 8 H 8 1.4430 1.100 -2.147710 1.187899 -0.132494 9 H 9 1.4430 1.100 -1.299217 0.716064 1.333393 10 C 10 1.9255 1.100 1.161040 1.265480 0.356851 11 H 11 1.4430 1.100 2.075364 1.617692 -0.084488 12 H 12 1.4430 1.100 1.255659 0.792086 1.312968 13 C 13 1.9255 1.100 -0.009608 1.423213 -0.231115 14 H 14 1.4430 1.100 -0.065850 1.899810 -1.194251 15 C 15 1.9255 1.100 0.069867 -1.421541 0.231139 16 H 16 1.4430 1.100 0.038711 -1.900642 1.194171 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000079 -0.000002 0.000000 Rot= 1.000000 -0.000173 -0.000003 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8457705. 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. Inv3: Mode=1 IEnd= 4465200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 801. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 1147 570. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 778. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-08 for 956 781. Iteration 2 A*A^-1 deviation from unit magnitude is 4.00D-15 for 306. Iteration 2 A*A^-1 deviation from orthogonality is 5.77D-15 for 1103 612. Iteration 2 A^-1*A deviation from unit magnitude is 1.11D-15 for 32. Iteration 2 A^-1*A deviation from orthogonality is 5.87D-16 for 805 71. Error on total polarization charges = 0.00540 SCF Done: E(RHF) = -231.670951340 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8597151. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 4.87D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-03 8.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-07 5.40D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-10 4.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-12 3.78D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.001073311 0.004168728 0.000354145 2 1 0.000063073 0.000232622 -0.000183044 3 1 0.000250674 0.000280966 0.000022874 4 6 0.000054803 -0.019401449 -0.003846093 5 1 -0.000407683 -0.002943688 -0.000775416 6 1 0.000335213 -0.001038617 0.000045783 7 6 0.001309305 -0.004104391 -0.000356347 8 1 0.000076076 -0.000228508 0.000183119 9 1 0.000266506 -0.000266804 -0.000022822 10 6 -0.001043968 0.019379446 0.003848916 11 1 -0.000573409 0.002916378 0.000775630 12 1 0.000275405 0.001056546 -0.000044623 13 6 -0.000488287 0.001914889 -0.000449283 14 1 -0.000418877 0.000509833 0.000178769 15 6 -0.000382396 -0.001942851 0.000448261 16 1 -0.000389746 -0.000533100 -0.000179870 ------------------------------------------------------------------- Cartesian Forces: Max 0.019401449 RMS 0.004210380 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 = 0.000000136 at pt 77 Maximum DWI gradient std dev = 0.005636599 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31297 NET REACTION COORDINATE UP TO THIS POINT = 3.44181 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202266 -0.787733 -0.253367 2 1 0 -2.076865 -1.303309 0.125028 3 1 0 -1.249850 -0.783447 -1.335833 4 6 0 1.230812 -1.226381 -0.360087 5 1 0 2.157812 -1.549939 0.076741 6 1 0 1.306208 -0.738710 -1.310907 7 6 0 -1.245026 0.718999 0.251160 8 1 0 -2.146511 1.184691 -0.128815 9 1 0 -1.294190 0.712009 1.333537 10 6 0 1.159355 1.293536 0.362267 11 1 0 2.067539 1.668612 -0.072887 12 1 0 1.260249 0.810865 1.313275 13 6 0 -0.010571 1.426634 -0.231631 14 1 0 -0.073064 1.908928 -1.191554 15 6 0 0.069095 -1.425016 0.231653 16 1 0 0.032019 -1.910162 1.191457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083478 0.000000 3 H 1.083520 1.757363 0.000000 4 C 2.474606 3.343947 2.702213 0.000000 5 H 3.461222 4.242127 3.767629 1.074633 0.000000 6 H 2.722726 3.718314 2.556571 1.071245 1.819035 7 C 1.589533 2.190341 2.185386 3.207475 4.093630 8 H 2.190334 2.501885 2.476784 4.156087 5.103689 9 H 2.185392 2.476808 3.060047 3.605739 4.314193 10 C 3.207481 4.156080 3.605782 2.622381 3.027175 11 H 4.093632 5.103681 4.314243 3.027140 3.223292 12 H 3.327741 4.125286 3.982486 2.636546 2.812122 13 C 2.514763 3.442291 2.763971 2.931897 3.695533 14 H 3.070387 4.008376 2.941858 3.495940 4.306872 15 C 1.502576 2.152051 2.146681 1.318787 2.098176 16 H 2.206995 2.439864 3.049569 2.076524 2.427210 6 7 8 9 10 6 H 0.000000 7 C 3.327726 0.000000 8 H 4.125297 1.083478 0.000000 9 H 3.982428 1.083515 1.757371 0.000000 10 C 2.636494 2.474567 3.343913 2.702114 0.000000 11 H 2.812031 3.461193 4.242112 3.767537 1.074635 12 H 3.047888 2.722669 3.718249 2.556431 1.071245 13 C 2.754534 1.502570 2.152057 2.146653 1.318770 14 H 2.987746 2.207001 2.439900 3.049565 2.076517 15 C 2.093074 2.514775 3.442298 2.763977 2.931936 16 H 3.042644 3.070422 4.008395 2.941904 3.496015 11 12 13 14 15 11 H 0.000000 12 H 1.819036 0.000000 13 C 2.098164 2.093057 0.000000 14 H 2.427210 3.042636 1.076088 0.000000 15 C 3.695546 2.754618 2.890137 3.627798 0.000000 16 H 4.306916 2.987872 3.627838 4.502804 1.076088 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): 4.5785294 3.7562176 2.3625398 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9708840209 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.202266 -0.787733 -0.253367 2 H 2 1.4430 1.100 -2.076865 -1.303309 0.125028 3 H 3 1.4430 1.100 -1.249850 -0.783447 -1.335833 4 C 4 1.9255 1.100 1.230812 -1.226381 -0.360087 5 H 5 1.4430 1.100 2.157812 -1.549939 0.076741 6 H 6 1.4430 1.100 1.306208 -0.738710 -1.310907 7 C 7 1.9255 1.100 -1.245026 0.718999 0.251160 8 H 8 1.4430 1.100 -2.146511 1.184691 -0.128815 9 H 9 1.4430 1.100 -1.294190 0.712009 1.333537 10 C 10 1.9255 1.100 1.159355 1.293536 0.362267 11 H 11 1.4430 1.100 2.067539 1.668612 -0.072887 12 H 12 1.4430 1.100 1.260249 0.810865 1.313275 13 C 13 1.9255 1.100 -0.010571 1.426634 -0.231631 14 H 14 1.4430 1.100 -0.073064 1.908928 -1.191554 15 C 15 1.9255 1.100 0.069095 -1.425016 0.231653 16 H 16 1.4430 1.100 0.032019 -1.910162 1.191457 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000090 -0.000002 0.000000 Rot= 1.000000 -0.000149 -0.000003 -0.000001 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8455097. 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. Inv3: Mode=1 IEnd= 4457883. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 1106 371. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 263. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-10 for 961 923. Iteration 2 A*A^-1 deviation from unit magnitude is 4.55D-15 for 292. Iteration 2 A*A^-1 deviation from orthogonality is 5.11D-15 for 1048 272. Iteration 2 A^-1*A deviation from unit magnitude is 9.99D-16 for 102. Iteration 2 A^-1*A deviation from orthogonality is 5.39D-16 for 1019 263. Error on total polarization charges = 0.00540 SCF Done: E(RHF) = -231.673765355 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8591940. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 4.86D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-03 8.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 5.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.12D-10 4.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-12 3.69D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.001266185 0.002520817 -0.000172503 2 1 0.000058034 0.000143214 -0.000215776 3 1 0.000266000 0.000212654 -0.000019904 4 6 -0.000112184 -0.017201155 -0.003083947 5 1 -0.000437058 -0.002572901 -0.000646899 6 1 0.000310860 -0.001052906 -0.000004467 7 6 0.001407236 -0.002449156 0.000171126 8 1 0.000065921 -0.000139655 0.000215725 9 1 0.000277591 -0.000197879 0.000019997 10 6 -0.001082510 0.017176039 0.003088104 11 1 -0.000581472 0.002545086 0.000647029 12 1 0.000251264 0.001068535 0.000005112 13 6 -0.000543898 0.002530146 -0.000191743 14 1 -0.000386281 0.000459501 0.000148285 15 6 -0.000399989 -0.002561141 0.000189254 16 1 -0.000359698 -0.000481198 -0.000149395 ------------------------------------------------------------------- Cartesian Forces: Max 0.017201155 RMS 0.003704236 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 = 0.000000473 at pt 70 Maximum DWI gradient std dev = 0.006074050 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 = 0.31311 NET REACTION COORDINATE UP TO THIS POINT = 3.75492 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.199973 -0.784133 -0.253949 2 1 0 -2.075836 -1.300848 0.120325 3 1 0 -1.244231 -0.779502 -1.336640 4 6 0 1.230458 -1.254520 -0.365022 5 1 0 2.151967 -1.600482 0.066171 6 1 0 1.312016 -0.759611 -1.311806 7 6 0 -1.242532 0.715525 0.251740 8 1 0 -2.145349 1.182290 -0.124115 9 1 0 -1.288360 0.708374 1.334347 10 6 0 1.157414 1.321626 0.367207 11 1 0 2.058853 1.718770 -0.062308 12 1 0 1.264876 0.832057 1.314182 13 6 0 -0.011742 1.431354 -0.231844 14 1 0 -0.080583 1.918173 -1.189069 15 6 0 0.068190 -1.429802 0.231864 16 1 0 0.025036 -1.919827 1.188954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083611 0.000000 3 H 1.083606 1.756735 0.000000 4 C 2.478023 3.342049 2.700699 0.000000 5 H 3.464737 4.238754 3.765110 1.074614 0.000000 6 H 2.725757 3.717725 2.556446 1.071441 1.819726 7 C 1.583196 2.185733 2.181298 3.221360 4.113509 8 H 2.185730 2.496109 2.476057 4.170390 5.123179 9 H 2.181301 2.476074 3.057760 3.617354 4.333005 10 C 3.221386 4.170399 3.617421 2.679183 3.101367 11 H 4.113538 5.123193 4.333088 3.101343 3.323043 12 H 3.338650 4.139437 3.989938 2.678566 2.874319 13 C 2.514113 3.442301 2.761791 2.962215 3.736641 14 H 3.070821 4.007200 2.941650 3.530420 4.352108 15 C 1.503708 2.150795 2.146053 1.318281 2.097311 16 H 2.207355 2.436959 3.047952 2.076179 2.426202 6 7 8 9 10 6 H 0.000000 7 C 3.338625 0.000000 8 H 4.139440 1.083612 0.000000 9 H 3.989869 1.083600 1.756741 0.000000 10 C 2.678532 2.477990 3.342014 2.700601 0.000000 11 H 2.874262 3.464718 4.238743 3.765021 1.074616 12 H 3.071065 2.725703 3.717660 2.556309 1.071442 13 C 2.778305 1.503698 2.150794 2.146021 1.318267 14 H 3.020749 2.207356 2.436988 3.047945 2.076175 15 C 2.092648 2.514123 3.442310 2.761791 2.962276 16 H 3.042403 3.070860 4.007225 2.941698 3.530519 11 12 13 14 15 11 H 0.000000 12 H 1.819722 0.000000 13 C 2.097311 2.092632 0.000000 14 H 2.426219 3.042397 1.076110 0.000000 15 C 3.736680 2.778394 2.899591 3.640071 0.000000 16 H 4.352178 3.020885 3.640115 4.516237 1.076108 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): 4.5884337 3.6889178 2.3392266 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4498648510 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.199973 -0.784133 -0.253949 2 H 2 1.4430 1.100 -2.075836 -1.300848 0.120325 3 H 3 1.4430 1.100 -1.244231 -0.779502 -1.336640 4 C 4 1.9255 1.100 1.230458 -1.254520 -0.365022 5 H 5 1.4430 1.100 2.151967 -1.600482 0.066171 6 H 6 1.4430 1.100 1.312016 -0.759611 -1.311806 7 C 7 1.9255 1.100 -1.242532 0.715525 0.251740 8 H 8 1.4430 1.100 -2.145349 1.182290 -0.124115 9 H 9 1.4430 1.100 -1.288360 0.708374 1.334347 10 C 10 1.9255 1.100 1.157414 1.321626 0.367207 11 H 11 1.4430 1.100 2.058853 1.718770 -0.062308 12 H 12 1.4430 1.100 1.264876 0.832057 1.314182 13 C 13 1.9255 1.100 -0.011742 1.431354 -0.231844 14 H 14 1.4430 1.100 -0.080583 1.918173 -1.189069 15 C 15 1.9255 1.100 0.068190 -1.429802 0.231864 16 H 16 1.4430 1.100 0.025036 -1.919827 1.188954 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000101 -0.000003 0.000000 Rot= 1.000000 -0.000126 -0.000002 -0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8454975. 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. Inv3: Mode=1 IEnd= 4457883. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 974. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 838 8. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 776. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-12 for 938 937. Error on total polarization charges = 0.00539 SCF Done: E(RHF) = -231.676252547 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8591875. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 4.86D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-03 8.77D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 4.99D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-10 4.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-12 3.60D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.001372272 0.001657837 -0.000475310 2 1 0.000051630 0.000105100 -0.000236983 3 1 0.000271582 0.000182253 -0.000043256 4 6 -0.000236335 -0.015222820 -0.002452055 5 1 -0.000431773 -0.002216083 -0.000522799 6 1 0.000277009 -0.001025691 -0.000033505 7 6 0.001463438 -0.001583412 0.000473835 8 1 0.000057293 -0.000102178 0.000236823 9 1 0.000281207 -0.000167392 0.000043393 10 6 -0.001091117 0.015189613 0.002454822 11 1 -0.000556157 0.002189305 0.000522947 12 1 0.000218660 0.001041004 0.000033577 13 6 -0.000578828 0.002901513 -0.000003747 14 1 -0.000354456 0.000409679 0.000120997 15 6 -0.000413762 -0.002929310 0.000002973 16 1 -0.000330664 -0.000429418 -0.000121712 ------------------------------------------------------------------- Cartesian Forces: Max 0.015222820 RMS 0.003281780 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 = 0.000000537 at pt 69 Maximum DWI gradient std dev = 0.006293313 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 = 0.31319 NET REACTION COORDINATE UP TO THIS POINT = 4.06811 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197223 -0.781319 -0.255080 2 1 0 -2.074837 -1.298627 0.114608 3 1 0 -1.237816 -0.775454 -1.337981 4 6 0 1.229866 -1.282621 -0.369478 5 1 0 2.145443 -1.649694 0.056788 6 1 0 1.317813 -0.782420 -1.313152 7 6 0 -1.239630 0.712860 0.252868 8 1 0 -2.144235 1.180123 -0.118402 9 1 0 -1.281734 0.704675 1.335692 10 6 0 1.155242 1.349656 0.371665 11 1 0 2.049567 1.767558 -0.052919 12 1 0 1.269378 0.855180 1.315549 13 6 0 -0.013122 1.437179 -0.231784 14 1 0 -0.088403 1.927410 -1.186814 15 6 0 0.067140 -1.435692 0.231805 16 1 0 0.017753 -1.929494 1.186683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083736 0.000000 3 H 1.083678 1.756226 0.000000 4 C 2.480958 3.340009 2.699013 0.000000 5 H 3.467672 4.235251 3.762462 1.074582 0.000000 6 H 2.728539 3.716859 2.555760 1.071660 1.820403 7 C 1.578727 2.182376 2.178505 3.235378 4.132654 8 H 2.182376 2.490645 2.476540 4.184818 5.141973 9 H 2.178502 2.476546 3.056344 3.628372 4.350195 10 C 3.235422 4.184841 3.628458 2.735643 3.174231 11 H 4.132709 5.142010 4.350309 3.174226 3.420357 12 H 3.350988 4.155107 3.998276 2.722328 2.937067 13 C 2.514830 3.443152 2.760307 2.993542 3.777759 14 H 3.071616 4.005863 2.941000 3.565133 4.396850 15 C 1.504618 2.149556 2.145473 1.317916 2.096609 16 H 2.207522 2.434393 3.046669 2.075886 2.425287 6 7 8 9 10 6 H 0.000000 7 C 3.350940 0.000000 8 H 4.155091 1.083737 0.000000 9 H 3.998183 1.083673 1.756230 0.000000 10 C 2.722275 2.480935 3.339978 2.698926 0.000000 11 H 2.937012 3.467667 4.235250 3.762383 1.074584 12 H 3.097442 2.728492 3.716793 2.555627 1.071658 13 C 2.804883 1.504609 2.149552 2.145441 1.317909 14 H 3.055583 2.207519 2.434417 3.046663 2.075888 15 C 2.092328 2.514830 3.443155 2.760290 2.993608 16 H 3.042222 3.071654 4.005890 2.941040 3.565244 11 12 13 14 15 11 H 0.000000 12 H 1.820393 0.000000 13 C 2.096623 2.092311 0.000000 14 H 2.425322 3.042214 1.076140 0.000000 15 C 3.777816 2.804990 2.911142 3.653373 0.000000 16 H 4.396940 3.055745 3.653422 4.529953 1.076138 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): 4.6003545 3.6199699 2.3152321 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9085238265 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.197223 -0.781319 -0.255080 2 H 2 1.4430 1.100 -2.074837 -1.298627 0.114608 3 H 3 1.4430 1.100 -1.237816 -0.775454 -1.337981 4 C 4 1.9255 1.100 1.229866 -1.282621 -0.369478 5 H 5 1.4430 1.100 2.145443 -1.649694 0.056788 6 H 6 1.4430 1.100 1.317813 -0.782420 -1.313152 7 C 7 1.9255 1.100 -1.239630 0.712860 0.252868 8 H 8 1.4430 1.100 -2.144235 1.180123 -0.118402 9 H 9 1.4430 1.100 -1.281734 0.704675 1.335692 10 C 10 1.9255 1.100 1.155242 1.349656 0.371665 11 H 11 1.4430 1.100 2.049567 1.767558 -0.052919 12 H 12 1.4430 1.100 1.269378 0.855180 1.315549 13 C 13 1.9255 1.100 -0.013122 1.437179 -0.231784 14 H 14 1.4430 1.100 -0.088403 1.927410 -1.186814 15 C 15 1.9255 1.100 0.067140 -1.435692 0.231805 16 H 16 1.4430 1.100 0.017753 -1.929494 1.186683 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000111 -0.000003 0.000000 Rot= 1.000000 -0.000107 -0.000002 -0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8454919. 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. Inv3: Mode=1 IEnd= 4457883. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1059. Iteration 1 A*A^-1 deviation from orthogonality is 4.56D-15 for 837 8. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 25. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-12 for 1025 988. Error on total polarization charges = 0.00539 SCF Done: E(RHF) = -231.678454453 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8591845. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.47D-02 4.86D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-03 9.00D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 5.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.89D-10 4.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-12 3.51D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.001426069 0.001205885 -0.000666387 2 1 0.000046229 0.000091505 -0.000252223 3 1 0.000272814 0.000172544 -0.000056698 4 6 -0.000326499 -0.013457964 -0.001937806 5 1 -0.000408647 -0.001896695 -0.000412665 6 1 0.000241360 -0.000979073 -0.000047613 7 6 0.001490556 -0.001128438 0.000664900 8 1 0.000050954 -0.000088991 0.000252055 9 1 0.000281715 -0.000157630 0.000056951 10 6 -0.001081947 0.013412670 0.001935793 11 1 -0.000515765 0.001872233 0.000412638 12 1 0.000185416 0.000994278 0.000049115 13 6 -0.000602026 0.003040185 0.000126250 14 1 -0.000325684 0.000358975 0.000098140 15 6 -0.000429617 -0.003062675 -0.000123952 16 1 -0.000304928 -0.000376807 -0.000098497 ------------------------------------------------------------------- Cartesian Forces: Max 0.013457964 RMS 0.002914187 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 = 0.000000575 at pt 69 Maximum DWI gradient std dev = 0.006364838 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 = 0.31322 NET REACTION COORDINATE UP TO THIS POINT = 4.38133 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.194042 -0.778897 -0.256717 2 1 0 -2.073871 -1.296362 0.107803 3 1 0 -1.230574 -0.770970 -1.339815 4 6 0 1.229053 -1.310651 -0.373477 5 1 0 2.138396 -1.697355 0.048656 6 1 0 1.323511 -0.806889 -1.314880 7 6 0 -1.236324 0.710615 0.254502 8 1 0 -2.143159 1.177909 -0.111602 9 1 0 -1.274267 0.700588 1.337530 10 6 0 1.152852 1.377578 0.375656 11 1 0 2.039837 1.814765 -0.044788 12 1 0 1.273677 0.879989 1.317321 13 6 0 -0.014712 1.443851 -0.231486 14 1 0 -0.096538 1.936419 -1.184814 15 6 0 0.065933 -1.442424 0.231514 16 1 0 0.010138 -1.938939 1.184673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083856 0.000000 3 H 1.083743 1.755786 0.000000 4 C 2.483502 3.337835 2.697189 0.000000 5 H 3.470153 4.231724 3.759788 1.074543 0.000000 6 H 2.731038 3.715618 2.554460 1.071886 1.821043 7 C 1.575366 2.179670 2.176459 3.249301 4.150835 8 H 2.179673 2.484946 2.477791 4.199205 5.159897 9 H 2.176450 2.477782 3.055416 3.638576 4.365501 10 C 3.249338 4.199220 3.638657 2.791699 3.245527 11 H 4.150900 5.159941 4.365628 3.245556 3.514745 12 H 3.364393 4.171992 4.007158 2.767616 2.999992 13 C 2.516360 3.444419 2.759012 3.025623 3.818577 14 H 3.072267 4.003945 2.939391 3.599850 4.440799 15 C 1.505382 2.148348 2.144961 1.317660 2.096075 16 H 2.207567 2.432211 3.045744 2.075651 2.424536 6 7 8 9 10 6 H 0.000000 7 C 3.364303 0.000000 8 H 4.171942 1.083857 0.000000 9 H 4.007021 1.083738 1.755788 0.000000 10 C 2.767478 2.483482 3.337810 2.697114 0.000000 11 H 2.999888 3.470152 4.231725 3.759717 1.074545 12 H 3.126744 2.731003 3.715554 2.554332 1.071880 13 C 2.833799 1.505376 2.148344 2.144931 1.317657 14 H 3.091795 2.207565 2.432238 3.045742 2.075656 15 C 2.092067 2.516342 3.444410 2.758968 3.025654 16 H 3.042080 3.072299 4.003968 2.939415 3.599943 11 12 13 14 15 11 H 0.000000 12 H 1.821030 0.000000 13 C 2.096093 2.092054 0.000000 14 H 2.424573 3.042074 1.076176 0.000000 15 C 3.818628 2.833942 2.924287 3.667283 0.000000 16 H 4.440894 3.092002 3.667341 4.543594 1.076174 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): 4.6142007 3.5507220 2.2910141 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3621400553 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.194042 -0.778897 -0.256717 2 H 2 1.4430 1.100 -2.073871 -1.296362 0.107803 3 H 3 1.4430 1.100 -1.230574 -0.770970 -1.339815 4 C 4 1.9255 1.100 1.229053 -1.310651 -0.373477 5 H 5 1.4430 1.100 2.138396 -1.697355 0.048656 6 H 6 1.4430 1.100 1.323511 -0.806889 -1.314880 7 C 7 1.9255 1.100 -1.236324 0.710615 0.254502 8 H 8 1.4430 1.100 -2.143159 1.177909 -0.111602 9 H 9 1.4430 1.100 -1.274267 0.700588 1.337530 10 C 10 1.9255 1.100 1.152852 1.377578 0.375656 11 H 11 1.4430 1.100 2.039837 1.814765 -0.044788 12 H 12 1.4430 1.100 1.273677 0.879989 1.317321 13 C 13 1.9255 1.100 -0.014712 1.443851 -0.231486 14 H 14 1.4430 1.100 -0.096538 1.936419 -1.184814 15 C 15 1.9255 1.100 0.065933 -1.442424 0.231514 16 H 16 1.4430 1.100 0.010138 -1.938939 1.184673 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000118 -0.000002 0.000001 Rot= 1.000000 -0.000091 -0.000001 -0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8446887. 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. Inv3: Mode=1 IEnd= 4435968. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 1197. Iteration 1 A*A^-1 deviation from orthogonality is 6.77D-15 for 392 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 318. Iteration 1 A^-1*A deviation from orthogonality is 8.85D-08 for 1205 1197. Iteration 2 A*A^-1 deviation from unit magnitude is 5.88D-15 for 13. Iteration 2 A*A^-1 deviation from orthogonality is 4.22D-15 for 1074 604. Iteration 2 A^-1*A deviation from unit magnitude is 1.22D-15 for 652. Iteration 2 A^-1*A deviation from orthogonality is 6.47D-16 for 833 45. Error on total polarization charges = 0.00540 SCF Done: E(RHF) = -231.680405333 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8576122. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-02 4.87D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-03 9.22D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-05 9.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-07 5.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-10 4.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-12 3.43D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.001439823 0.000956289 -0.000804682 2 1 0.000042782 0.000086354 -0.000265036 3 1 0.000272613 0.000172082 -0.000065189 4 6 -0.000390899 -0.011891568 -0.001521466 5 1 -0.000378620 -0.001622626 -0.000318610 6 1 0.000207980 -0.000925677 -0.000056193 7 6 0.001487607 -0.000874974 0.000803983 8 1 0.000046817 -0.000084063 0.000264969 9 1 0.000281152 -0.000157070 0.000065540 10 6 -0.001062961 0.011843232 0.001515866 11 1 -0.000470187 0.001597731 0.000317312 12 1 0.000155024 0.000936261 0.000059296 13 6 -0.000611353 0.002996903 0.000209922 14 1 -0.000299190 0.000305263 0.000077777 15 6 -0.000439160 -0.003017199 -0.000205639 16 1 -0.000281426 -0.000320939 -0.000077849 ------------------------------------------------------------------- Cartesian Forces: Max 0.011891568 RMS 0.002589549 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 = 0.000000565 at pt 69 Maximum DWI gradient std dev = 0.006332254 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 = 0.31324 NET REACTION COORDINATE UP TO THIS POINT = 4.69457 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.190459 -0.776653 -0.258869 2 1 0 -2.072927 -1.293961 0.099795 3 1 0 -1.222440 -0.765840 -1.342145 4 6 0 1.228031 -1.338587 -0.377044 5 1 0 2.130915 -1.743470 0.041794 6 1 0 1.329072 -0.832911 -1.316993 7 6 0 -1.232634 0.708578 0.256655 8 1 0 -2.142109 1.175560 -0.103596 9 1 0 -1.265881 0.695912 1.339869 10 6 0 1.150250 1.405385 0.379212 11 1 0 2.029763 1.860337 -0.037962 12 1 0 1.277738 0.906314 1.319475 13 6 0 -0.016505 1.451099 -0.230994 14 1 0 -0.104975 1.944901 -1.183135 15 6 0 0.064563 -1.449736 0.231032 16 1 0 0.002196 -1.947862 1.182988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083973 0.000000 3 H 1.083801 1.755400 0.000000 4 C 2.485725 3.335519 2.695230 0.000000 5 H 3.472270 4.228204 3.757131 1.074502 0.000000 6 H 2.733281 3.713953 2.552517 1.072111 1.821640 7 C 1.572722 2.177351 2.174896 3.263025 4.167993 8 H 2.177357 2.478848 2.479683 4.213496 5.176930 9 H 2.174879 2.479657 3.054800 3.647817 4.378790 10 C 3.263028 4.213479 3.647868 2.847342 3.315244 11 H 4.168014 5.176933 4.378872 3.315248 3.606109 12 H 3.378690 4.189962 4.016368 2.814290 3.062962 13 C 2.518298 3.445815 2.757491 3.058193 3.858898 14 H 3.072360 4.001121 2.936346 3.634278 4.483719 15 C 1.506030 2.147173 2.144522 1.317485 2.095686 16 H 2.207512 2.430438 3.045193 2.075472 2.423951 6 7 8 9 10 6 H 0.000000 7 C 3.378593 0.000000 8 H 4.189914 1.083973 0.000000 9 H 4.016217 1.083798 1.755400 0.000000 10 C 2.814082 2.485698 3.335498 2.695163 0.000000 11 H 3.062756 3.472259 4.228207 3.757069 1.074504 12 H 3.158877 2.733250 3.713889 2.552388 1.072110 13 C 2.864729 1.506024 2.147171 2.144495 1.317481 14 H 3.129001 2.207511 2.430474 3.045197 2.075474 15 C 2.091850 2.518273 3.445803 2.757428 3.058167 16 H 3.041976 3.072389 4.001139 2.936354 3.634329 11 12 13 14 15 11 H 0.000000 12 H 1.821630 0.000000 13 C 2.095697 2.091843 0.000000 14 H 2.423979 3.041975 1.076215 0.000000 15 C 3.858879 2.864869 2.938517 3.681327 0.000000 16 H 4.483762 3.129211 3.681390 4.556712 1.076215 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): 4.6298460 3.4820780 2.2668975 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8205338744 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.190459 -0.776653 -0.258869 2 H 2 1.4430 1.100 -2.072927 -1.293961 0.099795 3 H 3 1.4430 1.100 -1.222440 -0.765840 -1.342145 4 C 4 1.9255 1.100 1.228031 -1.338587 -0.377044 5 H 5 1.4430 1.100 2.130915 -1.743470 0.041794 6 H 6 1.4430 1.100 1.329072 -0.832911 -1.316993 7 C 7 1.9255 1.100 -1.232634 0.708578 0.256655 8 H 8 1.4430 1.100 -2.142109 1.175560 -0.103596 9 H 9 1.4430 1.100 -1.265881 0.695912 1.339869 10 C 10 1.9255 1.100 1.150250 1.405385 0.379212 11 H 11 1.4430 1.100 2.029763 1.860337 -0.037962 12 H 12 1.4430 1.100 1.277738 0.906314 1.319475 13 C 13 1.9255 1.100 -0.016505 1.451099 -0.230994 14 H 14 1.4430 1.100 -0.104975 1.944901 -1.183135 15 C 15 1.9255 1.100 0.064563 -1.449736 0.231032 16 H 16 1.4430 1.100 0.002196 -1.947862 1.182988 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000118 -0.000004 0.000000 Rot= 1.000000 -0.000073 -0.000002 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8441625. 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. Inv3: Mode=1 IEnd= 4421388. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 821. Iteration 1 A*A^-1 deviation from orthogonality is 4.77D-15 for 970 281. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 60. Iteration 1 A^-1*A deviation from orthogonality is 1.10D-12 for 1178 1173. Error on total polarization charges = 0.00540 SCF Done: E(RHF) = -231.682134975 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8565701. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 4.88D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-03 9.41D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-05 9.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 5.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.69D-10 4.25D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.47D-12 3.35D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.001420612 0.000807468 -0.000912546 2 1 0.000041122 0.000082927 -0.000276417 3 1 0.000271454 0.000175067 -0.000070314 4 6 -0.000438975 -0.010508170 -0.001186123 5 1 -0.000347133 -0.001388267 -0.000239159 6 1 0.000178302 -0.000867125 -0.000062648 7 6 0.001456591 -0.000724419 0.000913373 8 1 0.000044572 -0.000080790 0.000276363 9 1 0.000279832 -0.000159824 0.000070767 10 6 -0.001038100 0.010461540 0.001180626 11 1 -0.000425036 0.001364454 0.000237218 12 1 0.000129216 0.000873469 0.000064579 13 6 -0.000603491 0.002827330 0.000261786 14 1 -0.000273397 0.000248771 0.000058822 15 6 -0.000436949 -0.002849434 -0.000257361 16 1 -0.000258621 -0.000262997 -0.000058966 ------------------------------------------------------------------- Cartesian Forces: Max 0.010508170 RMS 0.002301113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000505 at pt 69 Maximum DWI gradient std dev = 0.006262064 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 = 0.31325 NET REACTION COORDINATE UP TO THIS POINT = 5.00781 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.186507 -0.774462 -0.261562 2 1 0 -2.071987 -1.291426 0.090455 3 1 0 -1.213346 -0.759922 -1.344988 4 6 0 1.226805 -1.366414 -0.380212 5 1 0 2.123058 -1.788052 0.036226 6 1 0 1.334476 -0.860387 -1.319496 7 6 0 -1.228588 0.706618 0.259351 8 1 0 -2.141068 1.173072 -0.094264 9 1 0 -1.256509 0.690510 1.342726 10 6 0 1.147438 1.433077 0.382369 11 1 0 2.019392 1.904350 -0.032443 12 1 0 1.281581 0.934000 1.321974 13 6 0 -0.018482 1.458676 -0.230337 14 1 0 -0.113675 1.952556 -1.181838 15 6 0 0.063040 -1.457389 0.230388 16 1 0 -0.006040 -1.955957 1.181697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084086 0.000000 3 H 1.083856 1.755067 0.000000 4 C 2.487681 3.333043 2.693132 0.000000 5 H 3.474085 4.224687 3.754517 1.074463 0.000000 6 H 2.735317 3.711838 2.549929 1.072339 1.822198 7 C 1.570579 2.175322 2.173678 3.276501 4.184101 8 H 2.175331 2.472376 2.482226 4.227685 5.193078 9 H 2.173656 2.482187 3.054410 3.655995 4.389953 10 C 3.276457 4.227626 3.655996 2.902581 3.383389 11 H 4.184055 5.193021 4.389956 3.383347 3.694495 12 H 3.393802 4.208988 4.025757 2.862227 3.125828 13 C 2.520350 3.447151 2.755417 3.091010 3.898525 14 H 3.071563 3.997140 2.931455 3.668113 4.525351 15 C 1.506576 2.146034 2.144162 1.317368 2.095403 16 H 2.207358 2.429104 3.045033 2.075338 2.423501 6 7 8 9 10 6 H 0.000000 7 C 3.393753 0.000000 8 H 4.208985 1.084086 0.000000 9 H 4.025656 1.083854 1.755064 0.000000 10 C 2.862045 2.487645 3.333024 2.693075 0.000000 11 H 3.125602 3.474059 4.224691 3.754467 1.074463 12 H 3.193742 2.735292 3.711794 2.549827 1.072348 13 C 2.897381 1.506567 2.146033 2.144136 1.317359 14 H 3.166819 2.207355 2.429142 3.045037 2.075333 15 C 2.091674 2.520331 3.447146 2.755353 3.090924 16 H 3.041911 3.071588 3.997154 2.931448 3.668104 11 12 13 14 15 11 H 0.000000 12 H 1.822193 0.000000 13 C 2.095404 2.091679 0.000000 14 H 2.423512 3.041919 1.076258 0.000000 15 C 3.898421 2.897438 2.953363 3.695042 0.000000 16 H 4.525316 3.166938 3.695094 4.568846 1.076258 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): 4.6471559 3.4146643 2.2431169 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2903517843 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.186507 -0.774462 -0.261562 2 H 2 1.4430 1.100 -2.071987 -1.291426 0.090455 3 H 3 1.4430 1.100 -1.213346 -0.759922 -1.344988 4 C 4 1.9255 1.100 1.226805 -1.366414 -0.380212 5 H 5 1.4430 1.100 2.123058 -1.788052 0.036226 6 H 6 1.4430 1.100 1.334476 -0.860387 -1.319496 7 C 7 1.9255 1.100 -1.228588 0.706618 0.259351 8 H 8 1.4430 1.100 -2.141068 1.173072 -0.094264 9 H 9 1.4430 1.100 -1.256509 0.690510 1.342726 10 C 10 1.9255 1.100 1.147438 1.433077 0.382369 11 H 11 1.4430 1.100 2.019392 1.904350 -0.032443 12 H 12 1.4430 1.100 1.281581 0.934000 1.321974 13 C 13 1.9255 1.100 -0.018482 1.458676 -0.230337 14 H 14 1.4430 1.100 -0.113675 1.952556 -1.181838 15 C 15 1.9255 1.100 0.063040 -1.457389 0.230388 16 H 16 1.4430 1.100 -0.006040 -1.955957 1.181697 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000111 -0.000005 -0.000001 Rot= 1.000000 -0.000055 -0.000002 -0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8467579. 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. Inv3: Mode=1 IEnd= 4494528. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 861. Iteration 1 A*A^-1 deviation from orthogonality is 5.65D-15 for 861 55. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-10 for 1136 1120. Iteration 2 A*A^-1 deviation from unit magnitude is 4.66D-15 for 828. Iteration 2 A*A^-1 deviation from orthogonality is 4.88D-15 for 1060 615. Iteration 2 A^-1*A deviation from unit magnitude is 1.22D-15 for 802. Iteration 2 A^-1*A deviation from orthogonality is 7.77D-16 for 1192 307. Error on total polarization charges = 0.00541 SCF Done: E(RHF) = -231.683669105 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8617731. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.44D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-03 9.57D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-05 9.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.61D-10 4.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-12 3.28D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.001374527 0.000711516 -0.000996302 2 1 0.000040968 0.000079352 -0.000285712 3 1 0.000268742 0.000178367 -0.000072310 4 6 -0.000475339 -0.009283042 -0.000920493 5 1 -0.000316387 -0.001187626 -0.000173188 6 1 0.000153076 -0.000809704 -0.000068607 7 6 0.001402941 -0.000631850 0.000998421 8 1 0.000044012 -0.000077431 0.000285536 9 1 0.000277070 -0.000163155 0.000072874 10 6 -0.001005618 0.009239377 0.000919698 11 1 -0.000383015 0.001166972 0.000171371 12 1 0.000108108 0.000811410 0.000063996 13 6 -0.000580577 0.002583285 0.000293385 14 1 -0.000247997 0.000193041 0.000042367 15 6 -0.000424843 -0.002605364 -0.000289016 16 1 -0.000235667 -0.000205148 -0.000042021 ------------------------------------------------------------------- Cartesian Forces: Max 0.009283042 RMS 0.002043310 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 = 0.000000446 at pt 68 Maximum DWI gradient std dev = 0.006256824 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31325 NET REACTION COORDINATE UP TO THIS POINT = 5.32106 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.182225 -0.772248 -0.264822 2 1 0 -2.071035 -1.288788 0.079688 3 1 0 -1.203256 -0.753126 -1.348356 4 6 0 1.225371 -1.394120 -0.383032 5 1 0 2.114865 -1.831123 0.031958 6 1 0 1.339720 -0.889316 -1.322456 7 6 0 -1.224218 0.704643 0.262615 8 1 0 -2.140016 1.170466 -0.083509 9 1 0 -1.246106 0.684280 1.346110 10 6 0 1.144426 1.460645 0.385173 11 1 0 2.008752 1.946903 -0.028209 12 1 0 1.285242 0.962961 1.324810 13 6 0 -0.020618 1.466375 -0.229525 14 1 0 -0.122579 1.959134 -1.180958 15 6 0 0.061373 -1.465167 0.229595 16 1 0 -0.014503 -1.962908 1.180872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084196 0.000000 3 H 1.083907 1.754789 0.000000 4 C 2.489421 3.330390 2.690902 0.000000 5 H 3.475644 4.221156 3.751969 1.074424 0.000000 6 H 2.737244 3.709290 2.546751 1.072576 1.822714 7 C 1.568809 2.173552 2.172731 3.289704 4.199141 8 H 2.173563 2.465628 2.485470 4.241774 5.208347 9 H 2.172706 2.485423 3.054196 3.663041 4.398906 10 C 3.289622 4.241685 3.662993 2.957427 3.449964 11 H 4.199060 5.208262 4.398857 3.449930 3.779994 12 H 3.409733 4.229101 4.035269 2.911381 3.188518 13 C 2.522303 3.448295 2.752562 3.123857 3.937277 14 H 3.069626 3.991830 2.924421 3.701076 4.565453 15 C 1.507024 2.144934 2.143879 1.317289 2.095188 16 H 2.207097 2.428244 3.045276 2.075236 2.423134 6 7 8 9 10 6 H 0.000000 7 C 3.409829 0.000000 8 H 4.229214 1.084195 0.000000 9 H 4.035336 1.083907 1.754783 0.000000 10 C 2.911435 2.489384 3.330379 2.690871 0.000000 11 H 3.188545 3.475613 4.221159 3.751942 1.074426 12 H 3.231395 2.737220 3.709287 2.546731 1.072583 13 C 2.931603 1.507014 2.144931 2.143856 1.317276 14 H 3.204997 2.207093 2.428259 3.045265 2.075225 15 C 2.091563 2.522283 3.448291 2.752495 3.123713 16 H 3.041903 3.069599 3.991804 2.924338 3.700942 11 12 13 14 15 11 H 0.000000 12 H 1.822708 0.000000 13 C 2.095180 2.091567 0.000000 14 H 2.423128 3.041906 1.076305 0.000000 15 C 3.937127 2.931409 2.968409 3.708010 0.000000 16 H 4.565310 3.204804 3.707997 4.579557 1.076305 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): 4.6659839 3.3489206 2.2198451 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7760697319 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.182225 -0.772248 -0.264822 2 H 2 1.4430 1.100 -2.071035 -1.288788 0.079688 3 H 3 1.4430 1.100 -1.203256 -0.753126 -1.348356 4 C 4 1.9255 1.100 1.225371 -1.394120 -0.383032 5 H 5 1.4430 1.100 2.114865 -1.831123 0.031958 6 H 6 1.4430 1.100 1.339720 -0.889316 -1.322456 7 C 7 1.9255 1.100 -1.224218 0.704643 0.262615 8 H 8 1.4430 1.100 -2.140016 1.170466 -0.083509 9 H 9 1.4430 1.100 -1.246106 0.684280 1.346110 10 C 10 1.9255 1.100 1.144426 1.460645 0.385173 11 H 11 1.4430 1.100 2.008752 1.946903 -0.028209 12 H 12 1.4430 1.100 1.285242 0.962961 1.324810 13 C 13 1.9255 1.100 -0.020618 1.466375 -0.229525 14 H 14 1.4430 1.100 -0.122579 1.959134 -1.180958 15 C 15 1.9255 1.100 0.061373 -1.465167 0.229595 16 H 16 1.4430 1.100 -0.014503 -1.962908 1.180872 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000098 -0.000005 -0.000002 Rot= 1.000000 -0.000038 -0.000003 -0.000002 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8483317. 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. Inv3: Mode=1 IEnd= 4538700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 288. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1026 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 38. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-12 for 1207 1191. Error on total polarization charges = 0.00542 SCF Done: E(RHF) = -231.685030288 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8649187. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-03 9.69D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 9.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 5.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.53D-10 4.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-12 3.21D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.001307159 0.000644854 -0.001056632 2 1 0.000042133 0.000075615 -0.000291710 3 1 0.000263733 0.000180121 -0.000071137 4 6 -0.000503237 -0.008200634 -0.000714354 5 1 -0.000287128 -0.001016296 -0.000119340 6 1 0.000129477 -0.000756871 -0.000067710 7 6 0.001332793 -0.000573192 0.001058234 8 1 0.000045057 -0.000073937 0.000291359 9 1 0.000272079 -0.000165479 0.000071654 10 6 -0.000963989 0.008156422 0.000711620 11 1 -0.000345024 0.000998948 0.000118672 12 1 0.000089544 0.000756399 0.000061724 13 6 -0.000544142 0.002302769 0.000315168 14 1 -0.000222686 0.000140833 0.000029192 15 6 -0.000403369 -0.002320118 -0.000309339 16 1 -0.000212400 -0.000149434 -0.000027402 ------------------------------------------------------------------- Cartesian Forces: Max 0.008200634 RMS 0.001812904 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 = 0.000000415 at pt 69 Maximum DWI gradient std dev = 0.006441293 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31325 NET REACTION COORDINATE UP TO THIS POINT = 5.63431 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177658 -0.769959 -0.268658 2 1 0 -2.070050 -1.286076 0.067457 3 1 0 -1.192177 -0.745413 -1.352239 4 6 0 1.223722 -1.421696 -0.385544 5 1 0 2.106360 -1.872733 0.028973 6 1 0 1.344778 -0.919702 -1.325898 7 6 0 -1.219557 0.702592 0.266453 8 1 0 -2.138927 1.167772 -0.071300 9 1 0 -1.234675 0.677169 1.350006 10 6 0 1.141231 1.488074 0.387660 11 1 0 1.997878 1.988049 -0.025249 12 1 0 1.288731 0.993254 1.328042 13 6 0 -0.022880 1.474016 -0.228561 14 1 0 -0.131594 1.964397 -1.180532 15 6 0 0.059576 -1.472882 0.228664 16 1 0 -0.023118 -1.968451 1.180564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084303 0.000000 3 H 1.083956 1.754569 0.000000 4 C 2.490994 3.327542 2.688573 0.000000 5 H 3.476992 4.217589 3.749526 1.074388 0.000000 6 H 2.739136 3.706308 2.543072 1.072809 1.823170 7 C 1.567325 2.172035 2.172011 3.302622 4.213125 8 H 2.172047 2.458732 2.489461 4.255761 5.222757 9 H 2.171981 2.489400 3.054124 3.668935 4.405638 10 C 3.302532 4.255675 3.668856 3.011878 3.514990 11 H 4.213061 5.222693 4.405583 3.515037 3.862686 12 H 3.426580 4.250392 4.044969 2.961855 3.251151 13 C 2.523994 3.449151 2.748777 3.156550 3.975011 14 H 3.066344 3.985054 2.915028 3.732896 4.603792 15 C 1.507375 2.143874 2.143677 1.317234 2.095014 16 H 2.206715 2.427875 3.045917 2.075149 2.422809 6 7 8 9 10 6 H 0.000000 7 C 3.426841 0.000000 8 H 4.250619 1.084302 0.000000 9 H 4.045249 1.083956 1.754558 0.000000 10 C 2.962279 2.490983 3.327563 2.688607 0.000000 11 H 3.251652 3.476978 4.217597 3.749551 1.074389 12 H 3.271994 2.739154 3.706407 2.543221 1.072810 13 C 2.967242 1.507372 2.143869 2.143662 1.317224 14 H 3.243275 2.206712 2.427836 3.045877 2.075137 15 C 2.091510 2.523945 3.449123 2.748674 3.156345 16 H 3.041935 3.066193 3.984935 2.914770 3.732555 11 12 13 14 15 11 H 0.000000 12 H 1.823158 0.000000 13 C 2.095000 2.091522 0.000000 14 H 2.422785 3.041937 1.076355 0.000000 15 C 3.974862 2.966695 2.983297 3.719847 0.000000 16 H 4.603510 3.242591 3.719706 4.588446 1.076355 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): 4.6861814 3.2851544 2.1972050 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2808050629 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.177658 -0.769959 -0.268658 2 H 2 1.4430 1.100 -2.070050 -1.286076 0.067457 3 H 3 1.4430 1.100 -1.192177 -0.745413 -1.352239 4 C 4 1.9255 1.100 1.223722 -1.421696 -0.385544 5 H 5 1.4430 1.100 2.106360 -1.872733 0.028973 6 H 6 1.4430 1.100 1.344778 -0.919702 -1.325898 7 C 7 1.9255 1.100 -1.219557 0.702592 0.266453 8 H 8 1.4430 1.100 -2.138927 1.167772 -0.071300 9 H 9 1.4430 1.100 -1.234675 0.677169 1.350006 10 C 10 1.9255 1.100 1.141231 1.488074 0.387660 11 H 11 1.4430 1.100 1.997878 1.988049 -0.025249 12 H 12 1.4430 1.100 1.288731 0.993254 1.328042 13 C 13 1.9255 1.100 -0.022880 1.474016 -0.228561 14 H 14 1.4430 1.100 -0.131594 1.964397 -1.180532 15 C 15 1.9255 1.100 0.059576 -1.472882 0.228664 16 H 16 1.4430 1.100 -0.023118 -1.968451 1.180564 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000079 -0.000004 -0.000003 Rot= 1.000000 -0.000020 -0.000005 -0.000002 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8483197. 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. Inv3: Mode=1 IEnd= 4538700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1029 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 117. Iteration 1 A^-1*A deviation from orthogonality is 3.69D-11 for 1198 1193. Error on total polarization charges = 0.00543 SCF Done: E(RHF) = -231.686238468 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8649124. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-02 4.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-03 9.79D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-05 9.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.45D-10 4.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-12 3.13D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.001225522 0.000596041 -0.001091111 2 1 0.000044271 0.000072228 -0.000293311 3 1 0.000255972 0.000179403 -0.000066792 4 6 -0.000529659 -0.007242330 -0.000557888 5 1 -0.000260381 -0.000870218 -0.000076161 6 1 0.000108589 -0.000705364 -0.000064079 7 6 0.001251510 -0.000531987 0.001091882 8 1 0.000047366 -0.000070385 0.000292862 9 1 0.000264452 -0.000165592 0.000067147 10 6 -0.000915304 0.007199908 0.000548263 11 1 -0.000310418 0.000855895 0.000075817 12 1 0.000074502 0.000700545 0.000061021 13 6 -0.000495856 0.002011688 0.000331125 14 1 -0.000197411 0.000093086 0.000018948 15 6 -0.000373955 -0.002025189 -0.000321993 16 1 -0.000189201 -0.000097731 -0.000015729 ------------------------------------------------------------------- Cartesian Forces: Max 0.007242330 RMS 0.001607401 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 = 0.000000344 at pt 69 Maximum DWI gradient std dev = 0.006769100 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31325 NET REACTION COORDINATE UP TO THIS POINT = 5.94756 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.172852 -0.767555 -0.273049 2 1 0 -2.069019 -1.283293 0.053810 3 1 0 -1.180166 -0.736794 -1.356590 4 6 0 1.221828 -1.449136 -0.387810 5 1 0 2.097546 -1.912955 0.027190 6 1 0 1.349613 -0.951421 -1.329802 7 6 0 -1.214634 0.700430 0.270848 8 1 0 -2.137758 1.165023 -0.057676 9 1 0 -1.222257 0.669184 1.354374 10 6 0 1.137881 1.515352 0.389875 11 1 0 1.986806 2.027863 -0.023522 12 1 0 1.292053 1.024851 1.331709 13 6 0 -0.025215 1.481459 -0.227435 14 1 0 -0.140612 1.968190 -1.180557 15 6 0 0.057661 -1.480401 0.227595 16 1 0 -0.031805 -1.972432 1.180780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084406 0.000000 3 H 1.084002 1.754408 0.000000 4 C 2.492432 3.324486 2.686176 0.000000 5 H 3.478159 4.213959 3.747212 1.074354 0.000000 6 H 2.741051 3.702913 2.539009 1.073032 1.823562 7 C 1.566062 2.170769 2.171487 3.315239 4.226072 8 H 2.170781 2.451816 2.494207 4.269618 5.236311 9 H 2.171443 2.494121 3.054156 3.673695 4.410210 10 C 3.315211 4.269609 3.673642 3.065947 3.578518 11 H 4.226117 5.236358 4.410228 3.578745 3.942700 12 H 3.444376 4.272863 4.054900 3.013683 3.313803 13 C 2.525316 3.449651 2.744003 3.188922 4.011608 14 H 3.061600 3.976752 2.903205 3.763350 4.640182 15 C 1.507633 2.142853 2.143551 1.317189 2.094850 16 H 2.206204 2.428007 3.046930 2.075069 2.422487 6 7 8 9 10 6 H 0.000000 7 C 3.444714 0.000000 8 H 4.273102 1.084405 0.000000 9 H 4.055327 1.084003 1.754390 0.000000 10 C 3.014480 2.492507 3.324582 2.686356 0.000000 11 H 3.314893 3.478210 4.213987 3.747358 1.074355 12 H 3.315510 2.741196 3.703194 2.539443 1.073038 13 C 3.004042 1.507650 2.142846 2.143554 1.317199 14 H 3.281337 2.206199 2.427866 3.046843 2.075057 15 C 2.091518 2.525199 3.449567 2.743818 3.188690 16 H 3.042006 3.061251 3.976486 2.902662 3.762756 11 12 13 14 15 11 H 0.000000 12 H 1.823558 0.000000 13 C 2.094842 2.091559 0.000000 14 H 2.422436 3.042022 1.076412 0.000000 15 C 4.011555 3.003178 2.997756 3.730280 0.000000 16 H 4.639773 3.280105 3.729944 4.595243 1.076411 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): 4.7076431 3.2235393 2.1752711 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8064714753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.172852 -0.767555 -0.273049 2 H 2 1.4430 1.100 -2.069019 -1.283293 0.053810 3 H 3 1.4430 1.100 -1.180166 -0.736794 -1.356590 4 C 4 1.9255 1.100 1.221828 -1.449136 -0.387810 5 H 5 1.4430 1.100 2.097546 -1.912955 0.027190 6 H 6 1.4430 1.100 1.349613 -0.951421 -1.329802 7 C 7 1.9255 1.100 -1.214634 0.700430 0.270848 8 H 8 1.4430 1.100 -2.137758 1.165023 -0.057676 9 H 9 1.4430 1.100 -1.222257 0.669184 1.354374 10 C 10 1.9255 1.100 1.137881 1.515352 0.389875 11 H 11 1.4430 1.100 1.986806 2.027863 -0.023522 12 H 12 1.4430 1.100 1.292053 1.024851 1.331709 13 C 13 1.9255 1.100 -0.025215 1.481459 -0.227435 14 H 14 1.4430 1.100 -0.140612 1.968190 -1.180557 15 C 15 1.9255 1.100 0.057661 -1.480401 0.227595 16 H 16 1.4430 1.100 -0.031805 -1.972432 1.180780 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000057 -0.000001 -0.000002 Rot= 1.000000 -0.000004 -0.000009 0.000002 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8483197. 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. Inv3: Mode=1 IEnd= 4538700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 521. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 782 458. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 795. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-10 for 903 785. Iteration 2 A*A^-1 deviation from unit magnitude is 5.22D-15 for 86. Iteration 2 A*A^-1 deviation from orthogonality is 4.05D-15 for 782 458. Iteration 2 A^-1*A deviation from unit magnitude is 1.11D-15 for 149. Iteration 2 A^-1*A deviation from orthogonality is 7.10D-16 for 792 177. Error on total polarization charges = 0.00544 SCF Done: E(RHF) = -231.687311184 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8649124. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 4.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-03 9.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-05 9.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 5.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.38D-10 4.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-12 3.02D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.001133959 0.000557477 -0.001097875 2 1 0.000047122 0.000069822 -0.000289610 3 1 0.000245072 0.000175748 -0.000059242 4 6 -0.000542504 -0.006403976 -0.000443361 5 1 -0.000236298 -0.000746428 -0.000043784 6 1 0.000089394 -0.000643820 -0.000058239 7 6 0.001164876 -0.000497771 0.001099823 8 1 0.000051012 -0.000066938 0.000289230 9 1 0.000253935 -0.000162700 0.000059628 10 6 -0.000872808 0.006349481 0.000425609 11 1 -0.000278853 0.000733959 0.000042864 12 1 0.000054133 0.000654941 0.000058524 13 6 -0.000430972 0.001726027 0.000343047 14 1 -0.000171539 0.000050705 0.000012456 15 6 -0.000339999 -0.001742480 -0.000330184 16 1 -0.000166528 -0.000054046 -0.000008888 ------------------------------------------------------------------- Cartesian Forces: Max 0.006403976 RMS 0.001424841 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 = 0.000000307 at pt 69 Maximum DWI gradient std dev = 0.007372923 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 = 0.31325 NET REACTION COORDINATE UP TO THIS POINT = 6.26081 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167843 -0.764996 -0.277931 2 1 0 -2.067907 -1.280419 0.038891 3 1 0 -1.167335 -0.727310 -1.361321 4 6 0 1.219697 -1.476431 -0.389906 5 1 0 2.088432 -1.952002 0.026386 6 1 0 1.354220 -0.983995 -1.333986 7 6 0 -1.209468 0.698158 0.275763 8 1 0 -2.136462 1.162255 -0.042740 9 1 0 -1.208911 0.660416 1.359153 10 6 0 1.134339 1.542480 0.391911 11 1 0 1.975577 2.066354 -0.022867 12 1 0 1.294943 1.057895 1.335981 13 6 0 -0.027563 1.488577 -0.226177 14 1 0 -0.149446 1.970289 -1.181110 15 6 0 0.055658 -1.487661 0.226362 16 1 0 -0.040512 -1.975005 1.181367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084506 0.000000 3 H 1.084045 1.754296 0.000000 4 C 2.493797 3.321239 2.683794 0.000000 5 H 3.479212 4.210265 3.745080 1.074322 0.000000 6 H 2.742993 3.699136 2.534733 1.073255 1.823929 7 C 1.564970 2.169745 2.171124 3.327581 4.238122 8 H 2.169755 2.444999 2.499664 4.283339 5.249105 9 H 2.171067 2.499561 3.054258 3.677425 4.412874 10 C 3.327638 4.283428 3.677427 3.119671 3.640784 11 H 4.238242 5.249235 4.412926 3.641071 4.020243 12 H 3.463085 4.296383 4.065120 3.067109 3.377002 13 C 2.526165 3.449725 2.738209 3.220829 4.047074 14 H 3.055266 3.966863 2.888878 3.792154 4.674453 15 C 1.507816 2.141873 2.143498 1.317156 2.094701 16 H 2.205572 2.428585 3.048235 2.074995 2.422171 6 7 8 9 10 6 H 0.000000 7 C 3.463152 0.000000 8 H 4.296343 1.084504 0.000000 9 H 4.065307 1.084048 1.754280 0.000000 10 C 3.067596 2.493952 3.321390 2.684104 0.000000 11 H 3.377832 3.479318 4.210304 3.745345 1.074322 12 H 3.361778 2.743272 3.699500 2.535312 1.073259 13 C 3.041410 1.507848 2.141866 2.143527 1.317176 14 H 3.318460 2.205548 2.428382 3.048142 2.074974 15 C 2.091561 2.526023 3.449618 2.737989 3.220670 16 H 3.042101 3.054894 3.966591 2.888287 3.791599 11 12 13 14 15 11 H 0.000000 12 H 1.823930 0.000000 13 C 2.094691 2.091613 0.000000 14 H 2.422081 3.042115 1.076475 0.000000 15 C 4.047126 3.040877 3.011597 3.739046 0.000000 16 H 4.674119 3.317504 3.738683 4.599838 1.076470 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): 4.7303500 3.1641212 2.1540811 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3542873139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.167843 -0.764996 -0.277931 2 H 2 1.4430 1.100 -2.067907 -1.280419 0.038891 3 H 3 1.4430 1.100 -1.167335 -0.727310 -1.361321 4 C 4 1.9255 1.100 1.219697 -1.476431 -0.389906 5 H 5 1.4430 1.100 2.088432 -1.952002 0.026386 6 H 6 1.4430 1.100 1.354220 -0.983995 -1.333986 7 C 7 1.9255 1.100 -1.209468 0.698158 0.275763 8 H 8 1.4430 1.100 -2.136462 1.162255 -0.042740 9 H 9 1.4430 1.100 -1.208911 0.660416 1.359153 10 C 10 1.9255 1.100 1.134339 1.542480 0.391911 11 H 11 1.4430 1.100 1.975577 2.066354 -0.022867 12 H 12 1.4430 1.100 1.294943 1.057895 1.335981 13 C 13 1.9255 1.100 -0.027563 1.488577 -0.226177 14 H 14 1.4430 1.100 -0.149446 1.970289 -1.181110 15 C 15 1.9255 1.100 0.055658 -1.487661 0.226362 16 H 16 1.4430 1.100 -0.040512 -1.975005 1.181367 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000037 0.000005 0.000001 Rot= 1.000000 0.000004 -0.000008 0.000006 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8522563. 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. Inv3: Mode=1 IEnd= 4650075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1039. Iteration 1 A*A^-1 deviation from orthogonality is 5.36D-15 for 904 842. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 5.64D-12 for 901 791. Error on total polarization charges = 0.00544 SCF Done: E(RHF) = -231.688263034 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8728268. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-02 4.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-03 9.91D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-05 9.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 5.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-10 4.11D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-12 2.85D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.001041250 0.000524443 -0.001072991 2 1 0.000050733 0.000067962 -0.000279843 3 1 0.000231066 0.000169018 -0.000048951 4 6 -0.000541650 -0.005639835 -0.000355589 5 1 -0.000215343 -0.000642038 -0.000022625 6 1 0.000067253 -0.000591223 -0.000048533 7 6 0.001074742 -0.000463357 0.001079947 8 1 0.000055014 -0.000063919 0.000280085 9 1 0.000240588 -0.000155856 0.000049569 10 6 -0.000846050 0.005600268 0.000344963 11 1 -0.000249990 0.000628741 0.000019932 12 1 0.000034345 0.000601502 0.000051862 13 6 -0.000359512 0.001458914 0.000339872 14 1 -0.000144591 0.000012374 0.000007779 15 6 -0.000292790 -0.001484418 -0.000337226 16 1 -0.000145063 -0.000022575 -0.000008250 ------------------------------------------------------------------- Cartesian Forces: Max 0.005639835 RMS 0.001260541 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 = 0.000000239 at pt 67 Maximum DWI gradient std dev = 0.008346933 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 = 0.31325 NET REACTION COORDINATE UP TO THIS POINT = 6.57406 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.162638 -0.762279 -0.283229 2 1 0 -2.066651 -1.277456 0.022896 3 1 0 -1.153786 -0.717073 -1.366335 4 6 0 1.217348 -1.503570 -0.391898 5 1 0 2.079067 -1.990002 0.026339 6 1 0 1.358419 -1.017488 -1.338542 7 6 0 -1.204084 0.695775 0.281110 8 1 0 -2.135006 1.159453 -0.026691 9 1 0 -1.194745 0.650995 1.364232 10 6 0 1.130531 1.569468 0.393881 11 1 0 1.964182 2.103652 -0.022980 12 1 0 1.297206 1.092072 1.340794 13 6 0 -0.029891 1.495326 -0.224817 14 1 0 -0.157964 1.970735 -1.182166 15 6 0 0.053638 -1.494606 0.224970 16 1 0 -0.049120 -1.976236 1.182255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084600 0.000000 3 H 1.084085 1.754227 0.000000 4 C 2.495126 3.317805 2.681489 0.000000 5 H 3.480199 4.206508 3.743157 1.074289 0.000000 6 H 2.744912 3.694888 2.530256 1.073457 1.824285 7 C 1.564007 2.168948 2.170885 3.339670 4.249398 8 H 2.168955 2.438371 2.505750 4.296900 5.261206 9 H 2.170830 2.505658 3.054387 3.680263 4.413917 10 C 3.339782 4.297042 3.680316 3.173097 3.701977 11 H 4.249506 5.261332 4.413935 3.702150 4.095563 12 H 3.482370 4.320538 4.075403 3.121852 3.440681 13 C 2.526522 3.449358 2.731467 3.252215 4.081458 14 H 3.047430 3.955503 2.872262 3.819268 4.706616 15 C 1.507945 2.140937 2.143521 1.317129 2.094572 16 H 2.204825 2.429575 3.049768 2.074924 2.421881 6 7 8 9 10 6 H 0.000000 7 C 3.482092 0.000000 8 H 4.320190 1.084599 0.000000 9 H 4.075225 1.084087 1.754220 0.000000 10 C 3.121788 2.495292 3.317940 2.681806 0.000000 11 H 3.440809 3.480302 4.206527 3.743446 1.074290 12 H 3.410693 2.745256 3.695218 2.530794 1.073467 13 C 3.079289 1.507970 2.140929 2.143562 1.317141 14 H 3.354601 2.204783 2.429402 3.049717 2.074888 15 C 2.091570 2.526418 3.449279 2.731297 3.252196 16 H 3.042166 3.047235 3.955378 2.871918 3.819047 11 12 13 14 15 11 H 0.000000 12 H 1.824289 0.000000 13 C 2.094547 2.091635 0.000000 14 H 2.421753 3.042186 1.076538 0.000000 15 C 4.081559 3.079355 3.024728 3.746118 0.000000 16 H 4.706534 3.354436 3.745926 4.602272 1.076531 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): 4.7543672 3.1068351 2.1336394 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9247242939 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.162638 -0.762279 -0.283229 2 H 2 1.4430 1.100 -2.066651 -1.277456 0.022896 3 H 3 1.4430 1.100 -1.153786 -0.717073 -1.366335 4 C 4 1.9255 1.100 1.217348 -1.503570 -0.391898 5 H 5 1.4430 1.100 2.079067 -1.990002 0.026339 6 H 6 1.4430 1.100 1.358419 -1.017488 -1.338542 7 C 7 1.9255 1.100 -1.204084 0.695775 0.281110 8 H 8 1.4430 1.100 -2.135006 1.159453 -0.026691 9 H 9 1.4430 1.100 -1.194745 0.650995 1.364232 10 C 10 1.9255 1.100 1.130531 1.569468 0.393881 11 H 11 1.4430 1.100 1.964182 2.103652 -0.022980 12 H 12 1.4430 1.100 1.297206 1.092072 1.340794 13 C 13 1.9255 1.100 -0.029891 1.495326 -0.224817 14 H 14 1.4430 1.100 -0.157964 1.970735 -1.182166 15 C 15 1.9255 1.100 0.053638 -1.494606 0.224970 16 H 16 1.4430 1.100 -0.049120 -1.976236 1.182255 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000020 0.000004 0.000001 Rot= 1.000000 0.000005 -0.000003 0.000007 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8522559. 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. Inv3: Mode=1 IEnd= 4650075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1037. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 792 451. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 891. Iteration 1 A^-1*A deviation from orthogonality is 8.67D-13 for 959 789. Error on total polarization charges = 0.00544 SCF Done: E(RHF) = -231.689106595 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8728263. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-03 9.95D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-05 9.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 5.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-10 4.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-12 2.72D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000951359 0.000486621 -0.001018180 2 1 0.000054959 0.000066039 -0.000263906 3 1 0.000214551 0.000158038 -0.000036656 4 6 -0.000533987 -0.004955157 -0.000290621 5 1 -0.000195495 -0.000551786 -0.000009241 6 1 0.000045434 -0.000552041 -0.000041526 7 6 0.000981732 -0.000427423 0.001027244 8 1 0.000058888 -0.000061744 0.000264884 9 1 0.000224067 -0.000144993 0.000037491 10 6 -0.000820583 0.004927938 0.000293334 11 1 -0.000224384 0.000538310 0.000006923 12 1 0.000012151 0.000558719 0.000041559 13 6 -0.000292553 0.001228562 0.000323841 14 1 -0.000118736 -0.000017107 0.000006008 15 6 -0.000234691 -0.001256777 -0.000332169 16 1 -0.000122714 0.000002800 -0.000008984 ------------------------------------------------------------------- Cartesian Forces: Max 0.004955157 RMS 0.001112680 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 = 0.000000267 at pt 70 Maximum DWI gradient std dev = 0.010022503 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31326 NET REACTION COORDINATE UP TO THIS POINT = 6.88732 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157246 -0.759464 -0.288813 2 1 0 -2.065183 -1.274430 0.006163 3 1 0 -1.139672 -0.706353 -1.371489 4 6 0 1.214785 -1.530572 -0.393846 5 1 0 2.069529 -2.026946 0.026926 6 1 0 1.362017 -1.052317 -1.343727 7 6 0 -1.198526 0.693297 0.286737 8 1 0 -2.133376 1.156565 -0.009890 9 1 0 -1.179972 0.641141 1.369445 10 6 0 1.126404 1.596332 0.395854 11 1 0 1.952627 2.139866 -0.023613 12 1 0 1.298620 1.127377 1.346184 13 6 0 -0.032172 1.501705 -0.223413 14 1 0 -0.166022 1.969590 -1.183745 15 6 0 0.051693 -1.501178 0.223494 16 1 0 -0.057361 -1.975935 1.183582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084689 0.000000 3 H 1.084120 1.754197 0.000000 4 C 2.496432 3.314183 2.679289 0.000000 5 H 3.481132 4.202684 3.741457 1.074255 0.000000 6 H 2.746870 3.690154 2.525651 1.073629 1.824600 7 C 1.563162 2.168356 2.170760 3.351546 4.259978 8 H 2.168362 2.432005 2.512342 4.310256 5.272619 9 H 2.170721 2.512280 3.054519 3.682444 4.413649 10 C 3.351656 4.310378 3.682521 3.226293 3.762145 11 H 4.260019 5.272676 4.413621 3.762127 4.168758 12 H 3.502094 4.345056 4.085778 3.177959 3.504925 13 C 2.526451 3.448589 2.723996 3.283085 4.114753 14 H 3.038282 3.942887 2.853754 3.844697 4.736635 15 C 1.508022 2.140049 2.143611 1.317101 2.094453 16 H 2.203973 2.431002 3.051495 2.074845 2.421594 6 7 8 9 10 6 H 0.000000 7 C 3.501709 0.000000 8 H 4.344658 1.084689 0.000000 9 H 4.085439 1.084122 1.754197 0.000000 10 C 3.177577 2.496533 3.314240 2.679484 0.000000 11 H 3.504505 3.481185 4.202677 3.741653 1.074257 12 H 3.462760 2.747106 3.690310 2.525942 1.073641 13 C 3.117995 1.508031 2.140041 2.143644 1.317096 14 H 3.390047 2.203929 2.430931 3.051499 2.074806 15 C 2.091556 2.526414 3.448564 2.723919 3.283181 16 H 3.042202 3.038320 3.942939 2.853750 3.844854 11 12 13 14 15 11 H 0.000000 12 H 1.824611 0.000000 13 C 2.094420 2.091594 0.000000 14 H 2.421482 3.042210 1.076601 0.000000 15 C 4.114829 3.118423 3.037114 3.751526 0.000000 16 H 4.736792 3.390527 3.751566 4.602522 1.076595 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): 4.7796830 3.0515283 2.1139034 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5162406307 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.157246 -0.759464 -0.288813 2 H 2 1.4430 1.100 -2.065183 -1.274430 0.006163 3 H 3 1.4430 1.100 -1.139672 -0.706353 -1.371489 4 C 4 1.9255 1.100 1.214785 -1.530572 -0.393846 5 H 5 1.4430 1.100 2.069529 -2.026946 0.026926 6 H 6 1.4430 1.100 1.362017 -1.052317 -1.343727 7 C 7 1.9255 1.100 -1.198526 0.693297 0.286737 8 H 8 1.4430 1.100 -2.133376 1.156565 -0.009890 9 H 9 1.4430 1.100 -1.179972 0.641141 1.369445 10 C 10 1.9255 1.100 1.126404 1.596332 0.395854 11 H 11 1.4430 1.100 1.952627 2.139866 -0.023613 12 H 12 1.4430 1.100 1.298620 1.127377 1.346184 13 C 13 1.9255 1.100 -0.032172 1.501705 -0.223413 14 H 14 1.4430 1.100 -0.166022 1.969590 -1.183745 15 C 15 1.9255 1.100 0.051693 -1.501178 0.223494 16 H 16 1.4430 1.100 -0.057361 -1.975935 1.183582 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000008 -0.000002 0.000001 Rot= 1.000000 0.000023 0.000004 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8525159. 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. Inv3: Mode=1 IEnd= 4657548. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 333. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 1228 333. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 640. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-12 for 1134 1101. Error on total polarization charges = 0.00544 SCF Done: E(RHF) = -231.689852325 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8733552. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-03 9.97D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-05 8.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 5.23D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-10 4.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 2.66D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000864754 0.000439519 -0.000936520 2 1 0.000058223 0.000063309 -0.000242434 3 1 0.000195978 0.000142675 -0.000024176 4 6 -0.000536196 -0.004343732 -0.000241973 5 1 -0.000176253 -0.000472767 0.000000464 6 1 0.000035769 -0.000506434 -0.000036628 7 6 0.000888308 -0.000388125 0.000941423 8 1 0.000061460 -0.000059754 0.000243472 9 1 0.000204398 -0.000130653 0.000024752 10 6 -0.000801543 0.004328718 0.000256903 11 1 -0.000201248 0.000461601 -0.000000856 12 1 0.000000123 0.000500118 0.000031924 13 6 -0.000229308 0.001031642 0.000297321 14 1 -0.000094652 -0.000038033 0.000006089 15 6 -0.000171115 -0.001054798 -0.000311340 16 1 -0.000098699 0.000026714 -0.000008422 ------------------------------------------------------------------- Cartesian Forces: Max 0.004343732 RMS 0.000979365 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 = 0.000000158 at pt 32 Maximum DWI gradient std dev = 0.011583562 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31327 NET REACTION COORDINATE UP TO THIS POINT = 7.20059 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151678 -0.756605 -0.294549 2 1 0 -2.063461 -1.271351 -0.010961 3 1 0 -1.125153 -0.695444 -1.376648 4 6 0 1.211998 -1.557500 -0.395755 5 1 0 2.059781 -2.063024 0.028124 6 1 0 1.365199 -1.088361 -1.349419 7 6 0 -1.192819 0.690744 0.292469 8 1 0 -2.131546 1.153552 0.007279 9 1 0 -1.164805 0.631079 1.374615 10 6 0 1.121939 1.623103 0.397843 11 1 0 1.940817 2.175342 -0.024574 12 1 0 1.299378 1.163254 1.351830 13 6 0 -0.034397 1.507792 -0.221998 14 1 0 -0.173629 1.967313 -1.185666 15 6 0 0.049869 -1.507384 0.221994 16 1 0 -0.065081 -1.974148 1.185383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084773 0.000000 3 H 1.084151 1.754193 0.000000 4 C 2.497727 3.310374 2.677231 0.000000 5 H 3.481999 4.198737 3.739981 1.074227 0.000000 6 H 2.749087 3.685195 2.521304 1.073795 1.824838 7 C 1.562403 2.167926 2.170725 3.363242 4.269956 8 H 2.167935 2.425927 2.519299 4.323370 5.283372 9 H 2.170703 2.519254 3.054617 3.684194 4.412390 10 C 3.363295 4.323396 3.684277 3.279351 3.821488 11 H 4.269980 5.283381 4.412447 3.821396 4.240363 12 H 3.521945 4.369574 4.096059 3.234840 3.569213 13 C 2.526079 3.447502 2.716102 3.313564 4.147152 14 H 3.028266 3.929419 2.834103 3.868879 4.764979 15 C 1.508045 2.139192 2.143731 1.317069 2.094294 16 H 2.203021 2.432834 3.053332 2.074734 2.421195 6 7 8 9 10 6 H 0.000000 7 C 3.521997 0.000000 8 H 4.369672 1.084773 0.000000 9 H 4.096066 1.084152 1.754188 0.000000 10 C 3.234832 2.497699 3.310315 2.677199 0.000000 11 H 3.569077 3.481985 4.198716 3.739969 1.074228 12 H 3.517222 2.748919 3.684990 2.521096 1.073796 13 C 3.157524 1.508040 2.139180 2.143741 1.317047 14 H 3.425193 2.203011 2.432851 3.053357 2.074724 15 C 2.091653 2.526066 3.447500 2.716062 3.313639 16 H 3.042291 3.028323 3.929467 2.834151 3.869037 11 12 13 14 15 11 H 0.000000 12 H 1.824899 0.000000 13 C 2.094294 2.091554 0.000000 14 H 2.421218 3.042228 1.076662 0.000000 15 C 4.147162 3.157548 3.048855 3.755659 0.000000 16 H 4.765070 3.425309 3.755738 4.600953 1.076661 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): 4.8063791 2.9979698 2.0947456 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1262009127 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.151678 -0.756605 -0.294549 2 H 2 1.4430 1.100 -2.063461 -1.271351 -0.010961 3 H 3 1.4430 1.100 -1.125153 -0.695444 -1.376648 4 C 4 1.9255 1.100 1.211998 -1.557500 -0.395755 5 H 5 1.4430 1.100 2.059781 -2.063024 0.028124 6 H 6 1.4430 1.100 1.365199 -1.088361 -1.349419 7 C 7 1.9255 1.100 -1.192819 0.690744 0.292469 8 H 8 1.4430 1.100 -2.131546 1.153552 0.007279 9 H 9 1.4430 1.100 -1.164805 0.631079 1.374615 10 C 10 1.9255 1.100 1.121939 1.623103 0.397843 11 H 11 1.4430 1.100 1.940817 2.175342 -0.024574 12 H 12 1.4430 1.100 1.299378 1.163254 1.351830 13 C 13 1.9255 1.100 -0.034397 1.507792 -0.221998 14 H 14 1.4430 1.100 -0.173629 1.967313 -1.185666 15 C 15 1.9255 1.100 0.049869 -1.507384 0.221994 16 H 16 1.4430 1.100 -0.065081 -1.974148 1.185383 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= 0.000006 -0.000007 0.000003 Rot= 1.000000 0.000052 0.000014 -0.000009 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8530149. 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. Inv3: Mode=1 IEnd= 4672512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 786. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 1104 650. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 786. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-12 for 1226 1208. Error on total polarization charges = 0.00544 SCF Done: E(RHF) = -231.690509051 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8744027. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 4.99D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-03 9.96D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-05 8.68D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-07 5.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-10 4.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-12 2.61D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000778426 0.000384205 -0.000837761 2 1 0.000060451 0.000059672 -0.000216449 3 1 0.000174867 0.000123970 -0.000012619 4 6 -0.000531516 -0.003819266 -0.000222288 5 1 -0.000158742 -0.000403358 0.000006483 6 1 0.000024986 -0.000467688 -0.000033072 7 6 0.000791173 -0.000346395 0.000830293 8 1 0.000062694 -0.000057705 0.000216472 9 1 0.000181420 -0.000114199 0.000012152 10 6 -0.000770211 0.003787927 0.000238164 11 1 -0.000182003 0.000395161 -0.000003021 12 1 -0.000006910 0.000466956 0.000033680 13 6 -0.000171520 0.000875994 0.000274174 14 1 -0.000073835 -0.000047103 0.000009605 15 6 -0.000103903 -0.000881628 -0.000285317 16 1 -0.000075376 0.000043458 -0.000010496 ------------------------------------------------------------------- Cartesian Forces: Max 0.003819266 RMS 0.000860982 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 = 0.000000318 at pt 29 Maximum DWI gradient std dev = 0.013545197 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31327 NET REACTION COORDINATE UP TO THIS POINT = 7.51385 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.145999 -0.753823 -0.300234 2 1 0 -2.061436 -1.268297 -0.027849 3 1 0 -1.110625 -0.684812 -1.381630 4 6 0 1.208945 -1.584415 -0.397888 5 1 0 2.049922 -2.098178 0.029567 6 1 0 1.367665 -1.125855 -1.355977 7 6 0 -1.187085 0.688199 0.298055 8 1 0 -2.129505 1.150436 0.024046 9 1 0 -1.149824 0.621199 1.379517 10 6 0 1.117140 1.649860 0.400103 11 1 0 1.928821 2.210029 -0.025685 12 1 0 1.299315 1.200671 1.358445 13 6 0 -0.036439 1.513527 -0.220555 14 1 0 -0.180312 1.963664 -1.188037 15 6 0 0.048296 -1.513187 0.220507 16 1 0 -0.071864 -1.970776 1.187730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084851 0.000000 3 H 1.084174 1.754201 0.000000 4 C 2.499036 3.306396 2.675340 0.000000 5 H 3.482811 4.194671 3.738736 1.074203 0.000000 6 H 2.751637 3.680075 2.517360 1.073966 1.824998 7 C 1.561751 2.167620 2.170794 3.374918 4.279509 8 H 2.167635 2.420246 2.526296 4.336206 5.293499 9 H 2.170775 2.526244 3.054691 3.686148 4.410867 10 C 3.374902 4.336142 3.686218 3.332529 3.880099 11 H 4.279523 5.293478 4.411000 3.880020 4.310263 12 H 3.542714 4.394572 4.107417 3.293869 3.634794 13 C 2.525539 3.446200 2.708259 3.343602 4.178502 14 H 3.017529 3.915384 2.813784 3.891430 4.791144 15 C 1.508027 2.138369 2.143863 1.317040 2.094082 16 H 2.201994 2.435058 3.055216 2.074592 2.420650 6 7 8 9 10 6 H 0.000000 7 C 3.543073 0.000000 8 H 4.395016 1.084850 0.000000 9 H 4.107661 1.084176 1.754186 0.000000 10 C 3.294112 2.498932 3.306289 2.675167 0.000000 11 H 3.634927 3.482764 4.194666 3.738586 1.074203 12 H 3.575679 2.751225 3.679668 2.516846 1.073954 13 C 3.197973 1.508015 2.138362 2.143853 1.317022 14 H 3.459706 2.202016 2.435126 3.055241 2.074619 15 C 2.091904 2.525525 3.446201 2.708209 3.343583 16 H 3.042463 3.017514 3.915356 2.813737 3.891413 11 12 13 14 15 11 H 0.000000 12 H 1.825075 0.000000 13 C 2.094119 2.091736 0.000000 14 H 2.420785 3.042371 1.076728 0.000000 15 C 4.178436 3.197652 3.059855 3.758290 0.000000 16 H 4.791059 3.459386 3.758310 4.597374 1.076730 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): 4.8341297 2.9458850 2.0760167 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7483774643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.145999 -0.753823 -0.300234 2 H 2 1.4430 1.100 -2.061436 -1.268297 -0.027849 3 H 3 1.4430 1.100 -1.110625 -0.684812 -1.381630 4 C 4 1.9255 1.100 1.208945 -1.584415 -0.397888 5 H 5 1.4430 1.100 2.049922 -2.098178 0.029567 6 H 6 1.4430 1.100 1.367665 -1.125855 -1.355977 7 C 7 1.9255 1.100 -1.187085 0.688199 0.298055 8 H 8 1.4430 1.100 -2.129505 1.150436 0.024046 9 H 9 1.4430 1.100 -1.149824 0.621199 1.379517 10 C 10 1.9255 1.100 1.117140 1.649860 0.400103 11 H 11 1.4430 1.100 1.928821 2.210029 -0.025685 12 H 12 1.4430 1.100 1.299315 1.200671 1.358445 13 C 13 1.9255 1.100 -0.036439 1.513527 -0.220555 14 H 14 1.4430 1.100 -0.180312 1.963664 -1.188037 15 C 15 1.9255 1.100 0.048296 -1.513187 0.220507 16 H 16 1.4430 1.100 -0.071864 -1.970776 1.187730 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= 0.000013 -0.000003 0.000003 Rot= 1.000000 0.000086 0.000029 -0.000022 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8564723. 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. Inv3: Mode=1 IEnd= 4770363. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 769. Iteration 1 A*A^-1 deviation from orthogonality is 4.34D-15 for 792 507. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 531. Iteration 1 A^-1*A deviation from orthogonality is 1.30D-13 for 868 807. Error on total polarization charges = 0.00544 SCF Done: E(RHF) = -231.691090802 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8813555. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-02 5.00D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-03 9.95D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-05 8.51D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 5.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-10 4.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-12 2.64D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000699245 0.000328448 -0.000727837 2 1 0.000060454 0.000055022 -0.000187135 3 1 0.000153203 0.000104446 -0.000004356 4 6 -0.000535431 -0.003409726 -0.000246241 5 1 -0.000143150 -0.000350865 0.000005501 6 1 -0.000002536 -0.000423232 -0.000021705 7 6 0.000704398 -0.000299830 0.000714225 8 1 0.000061770 -0.000053557 0.000185504 9 1 0.000157302 -0.000096592 0.000003716 10 6 -0.000741912 0.003376359 0.000248962 11 1 -0.000164668 0.000343733 -0.000002330 12 1 -0.000017773 0.000430353 0.000033925 13 6 -0.000095669 0.000738958 0.000258044 14 1 -0.000048984 -0.000058665 0.000012815 15 6 -0.000035422 -0.000742872 -0.000260051 16 1 -0.000050825 0.000058018 -0.000013037 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409726 RMS 0.000767431 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 = 0.000000305 at pt 67 Maximum DWI gradient std dev = 0.015422081 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31326 NET REACTION COORDINATE UP TO THIS POINT = 7.82711 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.140284 -0.751169 -0.305592 2 1 0 -2.059129 -1.265236 -0.043843 3 1 0 -1.096484 -0.674818 -1.386203 4 6 0 1.205466 -1.611375 -0.400555 5 1 0 2.039946 -2.132752 0.030335 6 1 0 1.368753 -1.163938 -1.363311 7 6 0 -1.181318 0.685774 0.303338 8 1 0 -2.127125 1.147361 0.039827 9 1 0 -1.135364 0.611930 1.384035 10 6 0 1.112048 1.676724 0.402839 11 1 0 1.916753 2.244136 -0.026526 12 1 0 1.298228 1.239540 1.366153 13 6 0 -0.038089 1.518888 -0.219106 14 1 0 -0.185630 1.958620 -1.190887 15 6 0 0.047011 -1.518719 0.219072 16 1 0 -0.077508 -1.966325 1.190476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084921 0.000000 3 H 1.084190 1.754198 0.000000 4 C 2.500303 3.302217 2.673502 0.000000 5 H 3.483602 4.190525 3.737559 1.074178 0.000000 6 H 2.753982 3.674457 2.513395 1.074132 1.825199 7 C 1.561181 2.167378 2.170934 3.386606 4.288959 8 H 2.167391 2.415005 2.533005 4.348646 5.303179 9 H 2.170922 2.532969 3.054742 3.688812 4.410031 10 C 3.386671 4.348680 3.688906 3.386113 3.938510 11 H 4.288963 5.303172 4.410057 3.938374 4.378990 12 H 3.564266 4.419710 4.120057 3.355231 3.702284 13 C 2.524969 3.444803 2.700863 3.373114 4.208910 14 H 3.006338 3.901148 2.793348 3.912114 4.814966 15 C 1.508003 2.137569 2.143981 1.317020 2.093907 16 H 2.200981 2.437599 3.057053 2.074462 2.420173 6 7 8 9 10 6 H 0.000000 7 C 3.563989 0.000000 8 H 4.419509 1.084920 0.000000 9 H 4.119735 1.084192 1.754188 0.000000 10 C 3.354779 2.500282 3.302158 2.673461 0.000000 11 H 3.701657 3.483582 4.190497 3.737539 1.074179 12 H 3.637534 2.753975 3.674327 2.513281 1.074136 13 C 3.238204 1.507978 2.137557 2.143979 1.317020 14 H 3.492306 2.200963 2.437663 3.057089 2.074462 15 C 2.092082 2.525012 3.444848 2.700892 3.373267 16 H 3.042585 3.006500 3.901277 2.793550 3.912445 11 12 13 14 15 11 H 0.000000 12 H 1.825196 0.000000 13 C 2.093915 2.092086 0.000000 14 H 2.420180 3.042591 1.076797 0.000000 15 C 4.208958 3.238724 3.070227 3.759520 0.000000 16 H 4.815200 3.493005 3.759679 4.592142 1.076793 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): 4.8631029 2.8949264 2.0575676 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3793415584 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.140284 -0.751169 -0.305592 2 H 2 1.4430 1.100 -2.059129 -1.265236 -0.043843 3 H 3 1.4430 1.100 -1.096484 -0.674818 -1.386203 4 C 4 1.9255 1.100 1.205466 -1.611375 -0.400555 5 H 5 1.4430 1.100 2.039946 -2.132752 0.030335 6 H 6 1.4430 1.100 1.368753 -1.163938 -1.363311 7 C 7 1.9255 1.100 -1.181318 0.685774 0.303338 8 H 8 1.4430 1.100 -2.127125 1.147361 0.039827 9 H 9 1.4430 1.100 -1.135364 0.611930 1.384035 10 C 10 1.9255 1.100 1.112048 1.676724 0.402839 11 H 11 1.4430 1.100 1.916753 2.244136 -0.026526 12 H 12 1.4430 1.100 1.298228 1.239540 1.366153 13 C 13 1.9255 1.100 -0.038089 1.518888 -0.219106 14 H 14 1.4430 1.100 -0.185630 1.958620 -1.190887 15 C 15 1.9255 1.100 0.047011 -1.518719 0.219072 16 H 16 1.4430 1.100 -0.077508 -1.966325 1.190476 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= 0.000006 0.000009 -0.000001 Rot= 1.000000 0.000098 0.000021 -0.000019 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8586259. 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. Inv3: Mode=1 IEnd= 4831083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1059. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1059 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 9.53D-11 for 967 884. Error on total polarization charges = 0.00544 SCF Done: E(RHF) = -231.691610742 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8856744. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-02 5.00D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-03 9.95D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-05 8.33D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-07 5.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-10 4.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-12 2.67D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000630770 0.000275389 -0.000605379 2 1 0.000058012 0.000049631 -0.000156158 3 1 0.000131680 0.000085601 0.000001037 4 6 -0.000547309 -0.003053703 -0.000267139 5 1 -0.000129894 -0.000312263 -0.000003149 6 1 -0.000019541 -0.000386810 -0.000016301 7 6 0.000637309 -0.000251431 0.000601820 8 1 0.000059023 -0.000047512 0.000154494 9 1 0.000134755 -0.000078883 -0.000000068 10 6 -0.000731912 0.003033979 0.000277502 11 1 -0.000149500 0.000303824 0.000001973 12 1 -0.000043160 0.000400507 0.000010349 13 6 -0.000006624 0.000625335 0.000236756 14 1 -0.000023616 -0.000069322 0.000016202 15 6 0.000029554 -0.000636131 -0.000235371 16 1 -0.000029547 0.000061790 -0.000016568 ------------------------------------------------------------------- Cartesian Forces: Max 0.003053703 RMS 0.000688518 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 = 0.000000202 at pt 72 Maximum DWI gradient std dev = 0.018240883 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31324 NET REACTION COORDINATE UP TO THIS POINT = 8.14036 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134523 -0.748701 -0.310465 2 1 0 -2.056493 -1.262218 -0.058541 3 1 0 -1.082911 -0.665709 -1.390253 4 6 0 1.201579 -1.638374 -0.403741 5 1 0 2.029821 -2.167038 0.030235 6 1 0 1.368470 -1.202664 -1.371406 7 6 0 -1.175484 0.683507 0.308194 8 1 0 -2.124385 1.144334 0.054382 9 1 0 -1.121459 0.603506 1.388093 10 6 0 1.106541 1.703721 0.406070 11 1 0 1.904548 2.277972 -0.026622 12 1 0 1.295747 1.279011 1.374517 13 6 0 -0.039326 1.523964 -0.217798 14 1 0 -0.189563 1.952547 -1.194205 15 6 0 0.046093 -1.524006 0.217759 16 1 0 -0.081883 -1.961067 1.193570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084986 0.000000 3 H 1.084202 1.754178 0.000000 4 C 2.501517 3.297830 2.671737 0.000000 5 H 3.484369 4.186232 3.736426 1.074154 0.000000 6 H 2.756202 3.668450 2.509571 1.074277 1.825377 7 C 1.560652 2.167145 2.171100 3.398295 4.298470 8 H 2.167146 2.410156 2.539270 4.360662 5.312550 9 H 2.171113 2.539285 3.054767 3.692316 4.410245 10 C 3.398552 4.360899 3.692516 3.440120 3.997058 11 H 4.298519 5.312608 4.410177 3.996767 4.447138 12 H 3.585664 4.443986 4.133268 3.417924 3.771102 13 C 2.524489 3.443419 2.694140 3.402176 4.238677 14 H 2.995110 3.887142 2.773404 3.931262 4.836931 15 C 1.507969 2.136760 2.144068 1.317000 2.093760 16 H 2.200000 2.440340 3.058783 2.074321 2.419724 6 7 8 9 10 6 H 0.000000 7 C 3.584744 0.000000 8 H 4.443118 1.084986 0.000000 9 H 4.132412 1.084205 1.754178 0.000000 10 C 3.416884 2.501610 3.297799 2.671858 0.000000 11 H 3.769701 3.484396 4.186167 3.736572 1.074152 12 H 3.701903 2.756565 3.668541 2.509855 1.074276 13 C 3.278292 1.507942 2.136743 2.144094 1.317017 14 H 3.523382 2.199933 2.440433 3.058857 2.074290 15 C 2.092220 2.524587 3.443502 2.694284 3.402680 16 H 3.042663 2.995601 3.887554 2.774093 3.932325 11 12 13 14 15 11 H 0.000000 12 H 1.825309 0.000000 13 C 2.093734 2.092340 0.000000 14 H 2.419598 3.042718 1.076860 0.000000 15 C 4.238940 3.279729 3.080117 3.759734 0.000000 16 H 4.837791 3.525437 3.760213 4.585786 1.076851 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): 4.8936907 2.8449435 2.0393535 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0196022127 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.134523 -0.748701 -0.310465 2 H 2 1.4430 1.100 -2.056493 -1.262218 -0.058541 3 H 3 1.4430 1.100 -1.082911 -0.665709 -1.390253 4 C 4 1.9255 1.100 1.201579 -1.638374 -0.403741 5 H 5 1.4430 1.100 2.029821 -2.167038 0.030235 6 H 6 1.4430 1.100 1.368470 -1.202664 -1.371406 7 C 7 1.9255 1.100 -1.175484 0.683507 0.308194 8 H 8 1.4430 1.100 -2.124385 1.144334 0.054382 9 H 9 1.4430 1.100 -1.121459 0.603506 1.388093 10 C 10 1.9255 1.100 1.106541 1.703721 0.406070 11 H 11 1.4430 1.100 1.904548 2.277972 -0.026622 12 H 12 1.4430 1.100 1.295747 1.279011 1.374517 13 C 13 1.9255 1.100 -0.039326 1.523964 -0.217798 14 H 14 1.4430 1.100 -0.189563 1.952547 -1.194205 15 C 15 1.9255 1.100 0.046093 -1.524006 0.217759 16 H 16 1.4430 1.100 -0.081883 -1.961067 1.193570 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000011 0.000003 -0.000006 Rot= 1.000000 0.000118 0.000012 -0.000021 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8588801. 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. Inv3: Mode=1 IEnd= 4838700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 887. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1125 663. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1051. Iteration 1 A^-1*A deviation from orthogonality is 5.43D-09 for 1262 1224. Iteration 2 A*A^-1 deviation from unit magnitude is 5.44D-15 for 543. Iteration 2 A*A^-1 deviation from orthogonality is 5.50D-15 for 1232 1031. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 524. Iteration 2 A^-1*A deviation from orthogonality is 5.64D-16 for 517 485. Error on total polarization charges = 0.00543 SCF Done: E(RHF) = -231.692072648 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8862078. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-02 5.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-03 9.93D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-05 8.16D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-07 5.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-10 4.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-12 2.70D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000566043 0.000225163 -0.000480673 2 1 0.000052443 0.000043129 -0.000126041 3 1 0.000110653 0.000067741 0.000003372 4 6 -0.000570766 -0.002664103 -0.000282603 5 1 -0.000118664 -0.000273192 -0.000009493 6 1 -0.000038435 -0.000358150 -0.000003645 7 6 0.000579185 -0.000203275 0.000485570 8 1 0.000054241 -0.000040329 0.000125384 9 1 0.000114876 -0.000062238 -0.000002693 10 6 -0.000710708 0.002667349 0.000282114 11 1 -0.000134660 0.000269221 0.000006323 12 1 -0.000056623 0.000333216 -0.000001158 13 6 0.000073572 0.000545739 0.000201948 14 1 -0.000004878 -0.000069806 0.000019798 15 6 0.000094167 -0.000545304 -0.000200204 16 1 -0.000010446 0.000064839 -0.000018001 ------------------------------------------------------------------- Cartesian Forces: Max 0.002667349 RMS 0.000605799 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 = 0.000000150 at pt 35 Maximum DWI gradient std dev = 0.021364326 at pt 71 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 = 0.31324 NET REACTION COORDINATE UP TO THIS POINT = 8.45360 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.128672 -0.746382 -0.314817 2 1 0 -2.053567 -1.259129 -0.071920 3 1 0 -1.069815 -0.657530 -1.393783 4 6 0 1.197087 -1.665563 -0.407489 5 1 0 2.019417 -2.201163 0.029160 6 1 0 1.366424 -1.242346 -1.380375 7 6 0 -1.169454 0.681452 0.312580 8 1 0 -2.121245 1.141399 0.067854 9 1 0 -1.107842 0.595949 1.391668 10 6 0 1.100700 1.730596 0.409704 11 1 0 1.892210 2.311782 -0.025602 12 1 0 1.292026 1.317685 1.382953 13 6 0 -0.040157 1.529068 -0.216653 14 1 0 -0.192429 1.946608 -1.197573 15 6 0 0.045511 -1.529048 0.216704 16 1 0 -0.084895 -1.954731 1.197273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085054 0.000000 3 H 1.084217 1.754141 0.000000 4 C 2.502526 3.293106 2.669785 0.000000 5 H 3.484992 4.181727 3.735093 1.074130 0.000000 6 H 2.758060 3.661786 2.505484 1.074381 1.825519 7 C 1.560129 2.166876 2.171285 3.409912 4.307981 8 H 2.166877 2.405546 2.545198 4.372220 5.321588 9 H 2.171261 2.545152 3.054732 3.696498 4.411350 10 C 3.410344 4.372622 3.696870 3.494422 4.055562 11 H 4.308333 5.321909 4.411613 4.055651 4.515069 12 H 3.605908 4.466500 4.146086 3.480584 3.839810 13 C 2.524317 3.442211 2.688316 3.431160 4.268125 14 H 2.984628 3.873975 2.754967 3.950034 4.858101 15 C 1.507908 2.135952 2.144100 1.316958 2.093612 16 H 2.199089 2.443437 3.060452 2.074212 2.419368 6 7 8 9 10 6 H 0.000000 7 C 3.605243 0.000000 8 H 4.465808 1.085056 0.000000 9 H 4.145545 1.084221 1.754133 0.000000 10 C 3.480428 2.502746 3.293166 2.670081 0.000000 11 H 3.839751 3.485130 4.181668 3.735378 1.074131 12 H 3.767662 2.758510 3.662101 2.506062 1.074390 13 C 3.318653 1.507930 2.135921 2.144146 1.317001 14 H 3.554275 2.199036 2.443358 3.060462 2.074170 15 C 2.092288 2.524212 3.442132 2.688192 3.431610 16 H 3.042711 2.984697 3.874059 2.755028 3.950637 11 12 13 14 15 11 H 0.000000 12 H 1.825506 0.000000 13 C 2.093605 2.092399 0.000000 14 H 2.419212 3.042739 1.076907 0.000000 15 C 4.268604 3.319311 3.089856 3.759918 0.000000 16 H 4.858755 3.555151 3.760060 4.579006 1.076907 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): 4.9264844 2.7958110 2.0213825 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6705338540 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.128672 -0.746382 -0.314817 2 H 2 1.4430 1.100 -2.053567 -1.259129 -0.071920 3 H 3 1.4430 1.100 -1.069815 -0.657530 -1.393783 4 C 4 1.9255 1.100 1.197087 -1.665563 -0.407489 5 H 5 1.4430 1.100 2.019417 -2.201163 0.029160 6 H 6 1.4430 1.100 1.366424 -1.242346 -1.380375 7 C 7 1.9255 1.100 -1.169454 0.681452 0.312580 8 H 8 1.4430 1.100 -2.121245 1.141399 0.067854 9 H 9 1.4430 1.100 -1.107842 0.595949 1.391668 10 C 10 1.9255 1.100 1.100700 1.730596 0.409704 11 H 11 1.4430 1.100 1.892210 2.311782 -0.025602 12 H 12 1.4430 1.100 1.292026 1.317685 1.382953 13 C 13 1.9255 1.100 -0.040157 1.529068 -0.216653 14 H 14 1.4430 1.100 -0.192429 1.946608 -1.197573 15 C 15 1.9255 1.100 0.045511 -1.529048 0.216704 16 H 16 1.4430 1.100 -0.084895 -1.954731 1.197273 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000033 -0.000003 -0.000002 Rot= 1.000000 0.000127 -0.000021 0.000009 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8596823. 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. Inv3: Mode=1 IEnd= 4861587. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 7.33D-15 for 1127 662. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 769. Iteration 1 A^-1*A deviation from orthogonality is 5.57D-13 for 1204 1080. Error on total polarization charges = 0.00543 SCF Done: E(RHF) = -231.692473336 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8878306. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 5.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-03 9.92D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-05 7.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-07 5.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-10 4.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-12 2.72D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 6.38D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000489770 0.000179131 -0.000361511 2 1 0.000046391 0.000036825 -0.000096555 3 1 0.000089654 0.000050518 0.000006120 4 6 -0.000553223 -0.002318356 -0.000284616 5 1 -0.000104642 -0.000231041 -0.000013046 6 1 -0.000040760 -0.000302616 -0.000004042 7 6 0.000506421 -0.000147368 0.000368131 8 1 0.000049412 -0.000033310 0.000097523 9 1 0.000093869 -0.000045502 -0.000006146 10 6 -0.000679458 0.002251716 0.000265743 11 1 -0.000118320 0.000224071 0.000012659 12 1 -0.000067357 0.000318659 0.000011508 13 6 0.000128409 0.000472769 0.000175612 14 1 0.000007825 -0.000059213 0.000021836 15 6 0.000145172 -0.000461072 -0.000169716 16 1 0.000006836 0.000064789 -0.000023500 ------------------------------------------------------------------- Cartesian Forces: Max 0.002318356 RMS 0.000522387 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 = 0.000000233 at pt 15 Maximum DWI gradient std dev = 0.023867097 at pt 95 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 = 0.31324 NET REACTION COORDINATE UP TO THIS POINT = 8.76683 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.122868 -0.744250 -0.318452 2 1 0 -2.050365 -1.256083 -0.083367 3 1 0 -1.057763 -0.650471 -1.396656 4 6 0 1.192212 -1.692766 -0.411922 5 1 0 2.008920 -2.235023 0.027005 6 1 0 1.363125 -1.282275 -1.390104 7 6 0 -1.163451 0.679794 0.316367 8 1 0 -2.117798 1.138752 0.079565 9 1 0 -1.095125 0.589762 1.394696 10 6 0 1.094349 1.757449 0.414084 11 1 0 1.880088 2.344569 -0.023643 12 1 0 1.285975 1.358263 1.393125 13 6 0 -0.040400 1.533771 -0.215800 14 1 0 -0.193144 1.938988 -1.201869 15 6 0 0.045400 -1.533885 0.215727 16 1 0 -0.086346 -1.947834 1.201185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085122 0.000000 3 H 1.084232 1.754068 0.000000 4 C 2.503600 3.288305 2.668047 0.000000 5 H 3.485661 4.177116 3.733920 1.074108 0.000000 6 H 2.760085 3.655156 2.501983 1.074502 1.825644 7 C 1.559661 2.166570 2.171457 3.421783 4.317849 8 H 2.166565 2.401319 2.550338 4.383518 5.330565 9 H 2.171458 2.550352 3.054705 3.702123 4.414191 10 C 3.422157 4.383841 3.702492 3.549063 4.114135 11 H 4.318038 5.330734 4.414340 4.113880 4.581684 12 H 3.626648 4.488429 4.160649 3.546232 3.911603 13 C 2.524213 3.441044 2.683349 3.459529 4.296798 14 H 2.973984 3.861191 2.736933 3.966468 4.876636 15 C 1.507886 2.135150 2.144101 1.316952 2.093470 16 H 2.198246 2.446623 3.061957 2.074099 2.418950 6 7 8 9 10 6 H 0.000000 7 C 3.625651 0.000000 8 H 4.487553 1.085126 0.000000 9 H 4.159643 1.084236 1.754087 0.000000 10 C 3.545033 2.503707 3.288249 2.668125 0.000000 11 H 3.910047 3.485715 4.177049 3.734023 1.074104 12 H 3.837285 2.760328 3.655037 2.502046 1.074519 13 C 3.358421 1.507886 2.135150 2.144131 1.316982 14 H 3.582449 2.198205 2.446783 3.062048 2.074102 15 C 2.092462 2.524247 3.441069 2.683401 3.460133 16 H 3.042814 2.974472 3.861585 2.737603 3.967706 11 12 13 14 15 11 H 0.000000 12 H 1.825651 0.000000 13 C 2.093464 2.092537 0.000000 14 H 2.418885 3.042865 1.076970 0.000000 15 C 4.297183 3.360031 3.099046 3.758634 0.000000 16 H 4.877683 3.584743 3.759192 4.570936 1.076959 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): 4.9607010 2.7476816 2.0036357 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3273494681 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.122868 -0.744250 -0.318452 2 H 2 1.4430 1.100 -2.050365 -1.256083 -0.083367 3 H 3 1.4430 1.100 -1.057763 -0.650471 -1.396656 4 C 4 1.9255 1.100 1.192212 -1.692766 -0.411922 5 H 5 1.4430 1.100 2.008920 -2.235023 0.027005 6 H 6 1.4430 1.100 1.363125 -1.282275 -1.390104 7 C 7 1.9255 1.100 -1.163451 0.679794 0.316367 8 H 8 1.4430 1.100 -2.117798 1.138752 0.079565 9 H 9 1.4430 1.100 -1.095125 0.589762 1.394696 10 C 10 1.9255 1.100 1.094349 1.757449 0.414084 11 H 11 1.4430 1.100 1.880088 2.344569 -0.023643 12 H 12 1.4430 1.100 1.285975 1.358263 1.393125 13 C 13 1.9255 1.100 -0.040400 1.533771 -0.215800 14 H 14 1.4430 1.100 -0.193144 1.938988 -1.201869 15 C 15 1.9255 1.100 0.045400 -1.533885 0.215727 16 H 16 1.4430 1.100 -0.086346 -1.947834 1.201185 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000055 0.000003 0.000006 Rot= 1.000000 0.000149 -0.000003 0.000015 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8599483. 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. Inv3: Mode=1 IEnd= 4869228. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 342. Iteration 1 A*A^-1 deviation from orthogonality is 5.40D-15 for 792 510. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 5.48D-14 for 863 808. Error on total polarization charges = 0.00543 SCF Done: E(RHF) = -231.692820402 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8883715. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 5.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 9.92D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 7.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-07 5.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-10 4.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-12 2.74D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000423402 0.000132842 -0.000261258 2 1 0.000040173 0.000028540 -0.000069817 3 1 0.000070430 0.000036111 0.000005610 4 6 -0.000533271 -0.001969745 -0.000287473 5 1 -0.000091781 -0.000196242 -0.000017083 6 1 -0.000056823 -0.000296730 -0.000008582 7 6 0.000432031 -0.000103931 0.000266057 8 1 0.000042209 -0.000026090 0.000070574 9 1 0.000073055 -0.000030858 -0.000006125 10 6 -0.000650906 0.001959324 0.000302032 11 1 -0.000099843 0.000190161 0.000016409 12 1 -0.000075974 0.000281729 -0.000006513 13 6 0.000182464 0.000394574 0.000152674 14 1 0.000029898 -0.000066163 0.000030700 15 6 0.000192554 -0.000395454 -0.000159261 16 1 0.000022381 0.000061932 -0.000027942 ------------------------------------------------------------------- Cartesian Forces: Max 0.001969745 RMS 0.000453554 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 = 0.000000340 at pt 37 Maximum DWI gradient std dev = 0.028649950 at pt 96 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 = 0.31320 NET REACTION COORDINATE UP TO THIS POINT = 9.08003 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117176 -0.742539 -0.321424 2 1 0 -2.046863 -1.253419 -0.092669 3 1 0 -1.046951 -0.644960 -1.398988 4 6 0 1.186920 -1.719839 -0.417258 5 1 0 1.998714 -2.267696 0.023768 6 1 0 1.357591 -1.324209 -1.401739 7 6 0 -1.157625 0.678413 0.319317 8 1 0 -2.114104 1.136341 0.088876 9 1 0 -1.083928 0.584888 1.397010 10 6 0 1.087506 1.784209 0.419483 11 1 0 1.868101 2.376673 -0.020182 12 1 0 1.277909 1.399459 1.404650 13 6 0 -0.040008 1.538090 -0.215035 14 1 0 -0.191566 1.930182 -1.206644 15 6 0 0.045965 -1.538194 0.214915 16 1 0 -0.085377 -1.938922 1.205952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085194 0.000000 3 H 1.084249 1.754000 0.000000 4 C 2.504627 3.283330 2.666335 0.000000 5 H 3.486263 4.172410 3.732772 1.074086 0.000000 6 H 2.762225 3.648147 2.498642 1.074641 1.825726 7 C 1.559259 2.166206 2.171666 3.433809 4.327745 8 H 2.166195 2.397589 2.554523 4.394394 5.339193 9 H 2.171678 2.554556 3.054750 3.709459 4.418791 10 C 3.434242 4.394741 3.709934 3.603938 4.171908 11 H 4.328060 5.339454 4.419152 4.171701 4.646414 12 H 3.647453 4.509305 4.176722 3.613537 3.984272 13 C 2.524456 3.440198 2.679811 3.487169 4.324052 14 H 2.963748 3.849465 2.720300 3.980704 4.892179 15 C 1.507854 2.134393 2.144066 1.316972 2.093308 16 H 2.197457 2.450256 3.063441 2.074017 2.418488 6 7 8 9 10 6 H 0.000000 7 C 3.646757 0.000000 8 H 4.508759 1.085197 0.000000 9 H 4.175963 1.084251 1.754017 0.000000 10 C 3.612763 2.504682 3.283191 2.666281 0.000000 11 H 3.983196 3.486311 4.172323 3.732748 1.074080 12 H 3.911590 2.762188 3.647772 2.498371 1.074634 13 C 3.399163 1.507861 2.134395 2.144074 1.316995 14 H 3.609572 2.197442 2.450451 3.063518 2.074036 15 C 2.092778 2.524455 3.440192 2.679829 3.487838 16 H 3.043038 2.964165 3.849783 2.720886 3.981945 11 12 13 14 15 11 H 0.000000 12 H 1.825766 0.000000 13 C 2.093339 2.092726 0.000000 14 H 2.418527 3.043005 1.077030 0.000000 15 C 4.324539 3.400435 3.107374 3.755913 0.000000 16 H 4.893245 3.611484 3.756444 4.560905 1.077027 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): 4.9959832 2.7007844 1.9861961 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9904311797 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.117176 -0.742539 -0.321424 2 H 2 1.4430 1.100 -2.046863 -1.253419 -0.092669 3 H 3 1.4430 1.100 -1.046951 -0.644960 -1.398988 4 C 4 1.9255 1.100 1.186920 -1.719839 -0.417258 5 H 5 1.4430 1.100 1.998714 -2.267696 0.023768 6 H 6 1.4430 1.100 1.357591 -1.324209 -1.401739 7 C 7 1.9255 1.100 -1.157625 0.678413 0.319317 8 H 8 1.4430 1.100 -2.114104 1.136341 0.088876 9 H 9 1.4430 1.100 -1.083928 0.584888 1.397010 10 C 10 1.9255 1.100 1.087506 1.784209 0.419483 11 H 11 1.4430 1.100 1.868101 2.376673 -0.020182 12 H 12 1.4430 1.100 1.277909 1.399459 1.404650 13 C 13 1.9255 1.100 -0.040008 1.538090 -0.215035 14 H 14 1.4430 1.100 -0.191566 1.930182 -1.206644 15 C 15 1.9255 1.100 0.045965 -1.538194 0.214915 16 H 16 1.4430 1.100 -0.085377 -1.938922 1.205952 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000082 -0.000006 0.000002 Rot= 1.000000 0.000150 0.000015 0.000005 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8591053. 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. Inv3: Mode=1 IEnd= 4846323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 792. Iteration 1 A*A^-1 deviation from orthogonality is 4.33D-15 for 1203 377. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1137. Iteration 1 A^-1*A deviation from orthogonality is 8.80D-13 for 907 829. Error on total polarization charges = 0.00544 SCF Done: E(RHF) = -231.693120988 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8867262. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 5.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 9.89D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-05 7.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-07 5.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-10 4.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-12 2.76D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000361023 0.000093486 -0.000182076 2 1 0.000032296 0.000020677 -0.000047359 3 1 0.000053596 0.000024233 0.000003449 4 6 -0.000547709 -0.001679422 -0.000324267 5 1 -0.000075916 -0.000166670 -0.000020030 6 1 -0.000075336 -0.000249709 0.000023788 7 6 0.000369148 -0.000071563 0.000180265 8 1 0.000033932 -0.000018281 0.000047338 9 1 0.000055238 -0.000020724 -0.000003908 10 6 -0.000635252 0.001664275 0.000326321 11 1 -0.000084671 0.000162864 0.000020886 12 1 -0.000086005 0.000243568 -0.000020846 13 6 0.000253239 0.000322793 0.000141982 14 1 0.000047332 -0.000067496 0.000040760 15 6 0.000256433 -0.000327715 -0.000144482 16 1 0.000042654 0.000069684 -0.000041820 ------------------------------------------------------------------- Cartesian Forces: Max 0.001679422 RMS 0.000394472 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 43 Maximum DWI gradient std dev = 0.036057860 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31317 NET REACTION COORDINATE UP TO THIS POINT = 9.39319 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111665 -0.741173 -0.323652 2 1 0 -2.043181 -1.251031 -0.099741 3 1 0 -1.037527 -0.640862 -1.400726 4 6 0 1.180979 -1.746509 -0.423893 5 1 0 1.988669 -2.299449 0.018282 6 1 0 1.349549 -1.365769 -1.414691 7 6 0 -1.151847 0.677320 0.321522 8 1 0 -2.109988 1.134373 0.095915 9 1 0 -1.074091 0.581310 1.398731 10 6 0 1.080188 1.810810 0.426222 11 1 0 1.856373 2.408119 -0.014645 12 1 0 1.267501 1.441137 1.417843 13 6 0 -0.038713 1.541868 -0.214297 14 1 0 -0.187253 1.920014 -1.211827 15 6 0 0.047114 -1.542201 0.214096 16 1 0 -0.082164 -1.929204 1.210895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085272 0.000000 3 H 1.084273 1.753913 0.000000 4 C 2.505387 3.278076 2.664288 0.000000 5 H 3.486719 4.167604 3.731268 1.074069 0.000000 6 H 2.763704 3.640451 2.494759 1.074737 1.825827 7 C 1.558841 2.165750 2.171821 3.445674 4.337735 8 H 2.165725 2.394347 2.557648 4.404560 5.347537 9 H 2.171861 2.557739 3.054832 3.718339 4.425485 10 C 3.446613 4.405331 3.719294 3.658876 4.229182 11 H 4.338523 5.348191 4.426304 4.229016 4.709542 12 H 3.668203 4.528957 4.194307 3.682468 4.058429 13 C 2.524968 3.439666 2.677602 3.513546 4.349723 14 H 2.953864 3.838846 2.704946 3.992028 4.904251 15 C 1.507842 2.133685 2.143947 1.316974 2.093180 16 H 2.196844 2.454236 3.064818 2.073991 2.418213 6 7 8 9 10 6 H 0.000000 7 C 3.666828 0.000000 8 H 4.527808 1.085279 0.000000 9 H 4.192910 1.084271 1.753936 0.000000 10 C 3.681327 2.505542 3.277788 2.664275 0.000000 11 H 4.056998 3.486842 4.167335 3.731285 1.074061 12 H 3.988572 2.763799 3.639923 2.494539 1.074736 13 C 3.438397 1.507851 2.133651 2.143954 1.317016 14 H 3.633082 2.196791 2.454452 3.064902 2.074014 15 C 2.092943 2.524940 3.439638 2.677641 3.514956 16 H 3.043183 2.954517 3.839370 2.705899 3.994306 11 12 13 14 15 11 H 0.000000 12 H 1.825883 0.000000 13 C 2.093228 2.092899 0.000000 14 H 2.418243 3.043157 1.077091 0.000000 15 C 4.350950 3.440735 3.114863 3.751682 0.000000 16 H 4.906348 3.636431 3.752520 4.549408 1.077076 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0328721 2.6552418 1.9692050 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6654543614 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.111665 -0.741173 -0.323652 2 H 2 1.4430 1.100 -2.043181 -1.251031 -0.099741 3 H 3 1.4430 1.100 -1.037527 -0.640862 -1.400726 4 C 4 1.9255 1.100 1.180979 -1.746509 -0.423893 5 H 5 1.4430 1.100 1.988669 -2.299449 0.018282 6 H 6 1.4430 1.100 1.349549 -1.365769 -1.414691 7 C 7 1.9255 1.100 -1.151847 0.677320 0.321522 8 H 8 1.4430 1.100 -2.109988 1.134373 0.095915 9 H 9 1.4430 1.100 -1.074091 0.581310 1.398731 10 C 10 1.9255 1.100 1.080188 1.810810 0.426222 11 H 11 1.4430 1.100 1.856373 2.408119 -0.014645 12 H 12 1.4430 1.100 1.267501 1.441137 1.417843 13 C 13 1.9255 1.100 -0.038713 1.541868 -0.214297 14 H 14 1.4430 1.100 -0.187253 1.920014 -1.211827 15 C 15 1.9255 1.100 0.047114 -1.542201 0.214096 16 H 16 1.4430 1.100 -0.082164 -1.929204 1.210895 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000115 0.000006 0.000000 Rot= 1.000000 0.000056 0.000016 0.000014 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8615443. 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. Inv3: Mode=1 IEnd= 4915200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 4.45D-15 for 1240 1032. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 81. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-12 for 768 765. Error on total polarization charges = 0.00545 SCF Done: E(RHF) = -231.693379867 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8916232. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 5.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 9.89D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-05 7.48D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-07 5.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-10 4.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-12 2.76D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000293389 0.000059141 -0.000113438 2 1 0.000025136 0.000014295 -0.000027970 3 1 0.000037356 0.000014630 0.000002193 4 6 -0.000532997 -0.001442574 -0.000341733 5 1 -0.000062145 -0.000137146 -0.000026180 6 1 -0.000085868 -0.000218298 0.000029942 7 6 0.000310326 -0.000046608 0.000114007 8 1 0.000027582 -0.000011227 0.000028345 9 1 0.000039150 -0.000012843 -0.000002096 10 6 -0.000650718 0.001413526 0.000333242 11 1 -0.000069528 0.000135248 0.000026339 12 1 -0.000098919 0.000231828 -0.000026649 13 6 0.000333873 0.000247548 0.000136158 14 1 0.000064349 -0.000068881 0.000055512 15 6 0.000313755 -0.000245098 -0.000135155 16 1 0.000055259 0.000066459 -0.000052517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001442574 RMS 0.000347388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000318 at pt 55 Maximum DWI gradient std dev = 0.046042991 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31311 NET REACTION COORDINATE UP TO THIS POINT = 9.70630 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106542 -0.740223 -0.324978 2 1 0 -2.039259 -1.249300 -0.103910 3 1 0 -1.030183 -0.638390 -1.401782 4 6 0 1.174656 -1.772494 -0.431944 5 1 0 1.979267 -2.329527 0.010638 6 1 0 1.338986 -1.407463 -1.429449 7 6 0 -1.146429 0.676552 0.322924 8 1 0 -2.105627 1.133032 0.100236 9 1 0 -1.066215 0.579248 1.399862 10 6 0 1.072168 1.837032 0.434427 11 1 0 1.845192 2.437890 -0.007114 12 1 0 1.253746 1.484422 1.433442 13 6 0 -0.036397 1.544552 -0.213699 14 1 0 -0.179394 1.907030 -1.217915 15 6 0 0.049217 -1.545348 0.213255 16 1 0 -0.075969 -1.917781 1.216168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085353 0.000000 3 H 1.084301 1.753829 0.000000 4 C 2.506170 3.272704 2.662348 0.000000 5 H 3.487225 4.162759 3.729835 1.074041 0.000000 6 H 2.765081 3.632438 2.491024 1.074834 1.825928 7 C 1.558403 2.165235 2.171911 3.457613 4.347874 8 H 2.165193 2.391984 2.559408 4.414245 5.355717 9 H 2.172027 2.559636 3.055020 3.729304 4.434622 10 C 3.459149 4.415453 3.730852 3.713460 4.285165 11 H 4.349042 5.356650 4.435806 4.284558 4.769335 12 H 3.689450 4.547590 4.214399 3.754122 4.134848 13 C 2.525429 3.439349 2.676637 3.537948 4.372839 14 H 2.943618 3.829168 2.690133 3.998763 4.910966 15 C 1.507879 2.133066 2.143834 1.317001 2.093104 16 H 2.196327 2.458451 3.066109 2.073993 2.418023 6 7 8 9 10 6 H 0.000000 7 C 3.686627 0.000000 8 H 4.545262 1.085369 0.000000 9 H 4.211533 1.084296 1.753876 0.000000 10 C 3.751263 2.506255 3.271953 2.662098 0.000000 11 H 4.131104 3.487266 4.162109 3.729667 1.074037 12 H 4.070186 2.765274 3.631294 2.490519 1.074865 13 C 3.476222 1.507832 2.132983 2.143808 1.317014 14 H 3.651861 2.196228 2.459058 3.066303 2.074015 15 C 2.093082 2.525557 3.439454 2.676964 3.540599 16 H 3.043323 2.945222 3.830441 2.692487 4.003493 11 12 13 14 15 11 H 0.000000 12 H 1.825954 0.000000 13 C 2.093109 2.093121 0.000000 14 H 2.418016 3.043383 1.077167 0.000000 15 C 4.374960 3.481272 3.120433 3.744253 0.000000 16 H 4.915196 3.659282 3.746176 4.534825 1.077132 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0703086 2.6118799 1.9530168 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3578179740 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.106542 -0.740223 -0.324978 2 H 2 1.4430 1.100 -2.039259 -1.249300 -0.103910 3 H 3 1.4430 1.100 -1.030183 -0.638390 -1.401782 4 C 4 1.9255 1.100 1.174656 -1.772494 -0.431944 5 H 5 1.4430 1.100 1.979267 -2.329527 0.010638 6 H 6 1.4430 1.100 1.338986 -1.407463 -1.429449 7 C 7 1.9255 1.100 -1.146429 0.676552 0.322924 8 H 8 1.4430 1.100 -2.105627 1.133032 0.100236 9 H 9 1.4430 1.100 -1.066215 0.579248 1.399862 10 C 10 1.9255 1.100 1.072168 1.837032 0.434427 11 H 11 1.4430 1.100 1.845192 2.437890 -0.007114 12 H 12 1.4430 1.100 1.253746 1.484422 1.433442 13 C 13 1.9255 1.100 -0.036397 1.544552 -0.213699 14 H 14 1.4430 1.100 -0.179394 1.907030 -1.217915 15 C 15 1.9255 1.100 0.049217 -1.545348 0.213255 16 H 16 1.4430 1.100 -0.075969 -1.917781 1.216168 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000150 0.000011 0.000003 Rot= 1.000000 -0.000008 0.000025 -0.000015 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8615299. 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. Inv3: Mode=1 IEnd= 4915200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 12. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 809 451. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 275. Iteration 1 A^-1*A deviation from orthogonality is 6.40D-11 for 1004 826. Error on total polarization charges = 0.00546 SCF Done: E(RHF) = -231.693610117 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8916157. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 5.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 9.88D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-05 7.31D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 5.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-10 4.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-12 2.76D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000256219 0.000024250 -0.000052331 2 1 0.000020980 0.000006748 -0.000011371 3 1 0.000025508 0.000005223 0.000001076 4 6 -0.000546888 -0.001220804 -0.000310353 5 1 -0.000049780 -0.000121551 -0.000028436 6 1 -0.000095402 -0.000214204 0.000041788 7 6 0.000263342 -0.000030724 0.000050365 8 1 0.000021970 -0.000006734 0.000011677 9 1 0.000026040 -0.000005418 -0.000001304 10 6 -0.000660127 0.001217123 0.000323540 11 1 -0.000057903 0.000122362 0.000028866 12 1 -0.000118291 0.000210625 -0.000061812 13 6 0.000391078 0.000206071 0.000114667 14 1 0.000086692 -0.000084504 0.000079565 15 6 0.000364120 -0.000183257 -0.000121153 16 1 0.000072441 0.000074793 -0.000064784 ------------------------------------------------------------------- Cartesian Forces: Max 0.001220804 RMS 0.000310699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000244 at pt 13 Maximum DWI gradient std dev = 0.060545963 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31308 NET REACTION COORDINATE UP TO THIS POINT = 10.01938 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101558 -0.739860 -0.325445 2 1 0 -2.034867 -1.248479 -0.105376 3 1 0 -1.024272 -0.638052 -1.402217 4 6 0 1.168036 -1.798052 -0.440256 5 1 0 1.970581 -2.357797 0.002597 6 1 0 1.325885 -1.451185 -1.445395 7 6 0 -1.141467 0.676067 0.323156 8 1 0 -2.101262 1.131997 0.101450 9 1 0 -1.060381 0.578830 1.400068 10 6 0 1.063449 1.862722 0.443051 11 1 0 1.834217 2.466446 0.001529 12 1 0 1.237167 1.527983 1.449703 13 6 0 -0.033436 1.546488 -0.213696 14 1 0 -0.168848 1.892175 -1.224925 15 6 0 0.052391 -1.547278 0.213154 16 1 0 -0.066507 -1.902947 1.222981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085444 0.000000 3 H 1.084333 1.753773 0.000000 4 C 2.506793 3.266920 2.660298 0.000000 5 H 3.487602 4.157627 3.728294 1.074017 0.000000 6 H 2.766360 3.623726 2.487225 1.074959 1.825995 7 C 1.557924 2.164643 2.171994 3.469564 4.357974 8 H 2.164600 2.390366 2.560077 4.423453 5.363612 9 H 2.172103 2.560281 3.055308 3.741952 4.445609 10 C 3.471494 4.424918 3.743991 3.767285 4.339317 11 H 4.359597 5.364877 4.447401 4.338769 4.826171 12 H 3.709972 4.564341 4.235477 3.826125 4.210855 13 C 2.526016 3.439374 2.677042 3.561012 4.393894 14 H 2.933705 3.820880 2.676796 4.002592 4.913882 15 C 1.507849 2.132460 2.143670 1.317003 2.093020 16 H 2.195842 2.463189 3.067400 2.073996 2.417841 6 7 8 9 10 6 H 0.000000 7 C 3.706859 0.000000 8 H 4.561895 1.085463 0.000000 9 H 4.232243 1.084328 1.753805 0.000000 10 C 3.823229 2.506827 3.265891 2.659870 0.000000 11 H 4.207116 3.487635 4.156769 3.727962 1.074015 12 H 4.155105 2.766364 3.622112 2.486379 1.074977 13 C 3.514381 1.507838 2.132375 2.143644 1.316995 14 H 3.668908 2.195783 2.464014 3.067620 2.074022 15 C 2.093276 2.525997 3.439362 2.677193 3.564154 16 H 3.043530 2.935394 3.822164 2.679247 4.008161 11 12 13 14 15 11 H 0.000000 12 H 1.826031 0.000000 13 C 2.093030 2.093244 0.000000 14 H 2.417901 3.043542 1.077228 0.000000 15 C 4.396552 3.519940 3.124252 3.734549 0.000000 16 H 4.918973 3.677261 3.736808 4.517264 1.077213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1086694 2.5707759 1.9376937 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0717069885 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.101558 -0.739860 -0.325445 2 H 2 1.4430 1.100 -2.034867 -1.248479 -0.105376 3 H 3 1.4430 1.100 -1.024272 -0.638052 -1.402217 4 C 4 1.9255 1.100 1.168036 -1.798052 -0.440256 5 H 5 1.4430 1.100 1.970581 -2.357797 0.002597 6 H 6 1.4430 1.100 1.325885 -1.451185 -1.445395 7 C 7 1.9255 1.100 -1.141467 0.676067 0.323156 8 H 8 1.4430 1.100 -2.101262 1.131997 0.101450 9 H 9 1.4430 1.100 -1.060381 0.578830 1.400068 10 C 10 1.9255 1.100 1.063449 1.862722 0.443051 11 H 11 1.4430 1.100 1.834217 2.466446 0.001529 12 H 12 1.4430 1.100 1.237167 1.527983 1.449703 13 C 13 1.9255 1.100 -0.033436 1.546488 -0.213696 14 H 14 1.4430 1.100 -0.168848 1.892175 -1.224925 15 C 15 1.9255 1.100 0.052391 -1.547278 0.213154 16 H 16 1.4430 1.100 -0.066507 -1.902947 1.222981 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000180 -0.000004 0.000005 Rot= 1.000000 0.000150 0.000068 -0.000066 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8609733. 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. Inv3: Mode=1 IEnd= 4899852. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1149. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1149 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 304. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-11 for 952 935. Error on total polarization charges = 0.00546 SCF Done: E(RHF) = -231.693816013 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8905176. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-02 5.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 9.87D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 7.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 5.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-10 4.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.95D-12 2.74D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000210809 0.000004501 -0.000000665 2 1 0.000017020 0.000002611 0.000001063 3 1 0.000016246 -0.000003006 0.000002291 4 6 -0.000559227 -0.001101999 -0.000297986 5 1 -0.000037655 -0.000102852 -0.000023831 6 1 -0.000109638 -0.000200228 0.000087362 7 6 0.000211193 -0.000001757 -0.000011326 8 1 0.000017202 -0.000002565 -0.000002313 9 1 0.000014766 0.000002416 -0.000003256 10 6 -0.000622520 0.001067515 0.000301647 11 1 -0.000045752 0.000101807 0.000025261 12 1 -0.000125497 0.000204304 -0.000090008 13 6 0.000417038 0.000167858 0.000084659 14 1 0.000097880 -0.000087368 0.000101743 15 6 0.000409299 -0.000141545 -0.000079216 16 1 0.000088836 0.000090307 -0.000095424 ------------------------------------------------------------------- Cartesian Forces: Max 0.001101999 RMS 0.000286181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000357 at pt 63 Maximum DWI gradient std dev = 0.082120458 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31311 NET REACTION COORDINATE UP TO THIS POINT = 10.33249 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.096968 -0.739840 -0.324813 2 1 0 -2.030442 -1.247992 -0.103878 3 1 0 -1.020051 -0.639704 -1.401807 4 6 0 1.160748 -1.823549 -0.448319 5 1 0 1.962028 -2.384980 -0.005364 6 1 0 1.310413 -1.496017 -1.461272 7 6 0 -1.136863 0.676269 0.322263 8 1 0 -2.096680 1.131848 0.099446 9 1 0 -1.056560 0.580636 1.399416 10 6 0 1.054724 1.887887 0.451340 11 1 0 1.824192 2.493205 0.009793 12 1 0 1.218809 1.572421 1.465913 13 6 0 -0.029495 1.547682 -0.214475 14 1 0 -0.155428 1.875300 -1.232994 15 6 0 0.056124 -1.548362 0.213979 16 1 0 -0.054745 -1.885742 1.231044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085543 0.000000 3 H 1.084370 1.753717 0.000000 4 C 2.507381 3.260919 2.658291 0.000000 5 H 3.487978 4.152380 3.726773 1.073995 0.000000 6 H 2.767458 3.614601 2.483519 1.075059 1.826069 7 C 1.557454 2.163991 2.172061 3.481652 4.368262 8 H 2.163940 2.389429 2.559549 4.432297 5.371423 9 H 2.172154 2.559730 3.055718 3.756419 4.458717 10 C 3.483840 4.433988 3.758664 3.820390 4.391944 11 H 4.370093 5.372865 4.460656 4.391399 4.880155 12 H 3.730425 4.580022 4.257911 3.898752 4.286963 13 C 2.526743 3.439740 2.678734 3.582815 4.413131 14 H 2.924081 3.813861 2.664830 4.003688 4.913317 15 C 1.507855 2.131903 2.143496 1.317027 2.092967 16 H 2.195452 2.468222 3.068603 2.074017 2.417709 6 7 8 9 10 6 H 0.000000 7 C 3.726792 0.000000 8 H 4.577095 1.085564 0.000000 9 H 4.254243 1.084367 1.753741 0.000000 10 C 3.895415 2.507535 3.259873 2.658058 0.000000 11 H 4.282743 3.488086 4.151454 3.726621 1.073991 12 H 4.241711 2.767709 3.613005 2.483015 1.075082 13 C 3.551613 1.507884 2.131834 2.143521 1.317034 14 H 3.683283 2.195385 2.469125 3.068840 2.074031 15 C 2.093429 2.526643 3.439653 2.678798 3.586272 16 H 3.043699 2.925878 3.815215 2.667396 4.009879 11 12 13 14 15 11 H 0.000000 12 H 1.826094 0.000000 13 C 2.092956 2.093461 0.000000 14 H 2.417689 3.043741 1.077299 0.000000 15 C 4.416109 3.557873 3.126722 3.722895 0.000000 16 H 4.919048 3.692694 3.725394 4.497450 1.077282 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1474621 2.5316136 1.9229084 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7970363735 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.096968 -0.739840 -0.324813 2 H 2 1.4430 1.100 -2.030442 -1.247992 -0.103878 3 H 3 1.4430 1.100 -1.020051 -0.639704 -1.401807 4 C 4 1.9255 1.100 1.160748 -1.823549 -0.448319 5 H 5 1.4430 1.100 1.962028 -2.384980 -0.005364 6 H 6 1.4430 1.100 1.310413 -1.496017 -1.461272 7 C 7 1.9255 1.100 -1.136863 0.676269 0.322263 8 H 8 1.4430 1.100 -2.096680 1.131848 0.099446 9 H 9 1.4430 1.100 -1.056560 0.580636 1.399416 10 C 10 1.9255 1.100 1.054724 1.887887 0.451340 11 H 11 1.4430 1.100 1.824192 2.493205 0.009793 12 H 12 1.4430 1.100 1.218809 1.572421 1.465913 13 C 13 1.9255 1.100 -0.029495 1.547682 -0.214475 14 H 14 1.4430 1.100 -0.155428 1.875300 -1.232994 15 C 15 1.9255 1.100 0.056124 -1.548362 0.213979 16 H 16 1.4430 1.100 -0.054745 -1.885742 1.231044 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000207 0.000000 -0.000002 Rot= 1.000000 0.000412 0.000073 0.000010 Ang= 0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8604223. 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. Inv3: Mode=1 IEnd= 4884528. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1139. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1262 341. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1031. Iteration 1 A^-1*A deviation from orthogonality is 1.30D-08 for 949 934. Iteration 2 A*A^-1 deviation from unit magnitude is 4.22D-15 for 356. Iteration 2 A*A^-1 deviation from orthogonality is 6.66D-15 for 1050 277. Iteration 2 A^-1*A deviation from unit magnitude is 1.11D-15 for 310. Iteration 2 A^-1*A deviation from orthogonality is 6.66D-16 for 1244 321. Error on total polarization charges = 0.00546 SCF Done: E(RHF) = -231.694007432 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8894235. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 5.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 9.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-07 5.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-10 4.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-12 2.72D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000182984 -0.000004537 0.000039636 2 1 0.000016068 0.000002173 0.000010321 3 1 0.000009439 -0.000008426 0.000005952 4 6 -0.000572160 -0.000995026 -0.000309026 5 1 -0.000033067 -0.000096739 -0.000024374 6 1 -0.000121461 -0.000201528 0.000116159 7 6 0.000188193 0.000023656 -0.000047396 8 1 0.000017278 0.000000162 -0.000011521 9 1 0.000008506 0.000009275 -0.000006660 10 6 -0.000628631 0.000946325 0.000309682 11 1 -0.000036341 0.000093406 0.000024935 12 1 -0.000135042 0.000198195 -0.000124988 13 6 0.000447489 0.000156566 0.000065231 14 1 0.000110885 -0.000095263 0.000128888 15 6 0.000444607 -0.000128223 -0.000054683 16 1 0.000101255 0.000099985 -0.000122156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000995026 RMS 0.000272222 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000301 at pt 15 Maximum DWI gradient std dev = 0.100950040 at pt 189 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31316 NET REACTION COORDINATE UP TO THIS POINT = 10.64565 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.092705 -0.740042 -0.323279 2 1 0 -2.025875 -1.247843 -0.099748 3 1 0 -1.017557 -0.642768 -1.400702 4 6 0 1.152901 -1.848625 -0.456971 5 1 0 1.953738 -2.411002 -0.014448 6 1 0 1.292426 -1.541515 -1.477825 7 6 0 -1.132592 0.676997 0.320619 8 1 0 -2.091965 1.132383 0.095007 9 1 0 -1.054476 0.584080 1.398213 10 6 0 1.045829 1.912111 0.459995 11 1 0 1.814985 2.518146 0.018919 12 1 0 1.198495 1.616402 1.482342 13 6 0 -0.024785 1.548350 -0.215422 14 1 0 -0.139454 1.857274 -1.241147 15 6 0 0.060590 -1.548668 0.215053 16 1 0 -0.040305 -1.866621 1.239457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085649 0.000000 3 H 1.084412 1.753654 0.000000 4 C 2.507903 3.254714 2.656240 0.000000 5 H 3.488309 4.146991 3.725177 1.073980 0.000000 6 H 2.768427 3.605060 2.479862 1.075140 1.826147 7 C 1.556983 2.163255 2.172087 3.493836 4.378749 8 H 2.163205 2.389094 2.557862 4.440748 5.379151 9 H 2.172164 2.558016 3.056215 3.772569 4.473866 10 C 3.495821 4.442295 3.774542 3.872394 4.442826 11 H 4.380360 5.380423 4.475489 4.442242 4.931213 12 H 3.750027 4.593852 4.280968 3.971075 4.362426 13 C 2.527612 3.440412 2.681694 3.603434 4.430735 14 H 2.914999 3.808297 2.654569 4.002350 4.909625 15 C 1.507902 2.131415 2.143297 1.317093 2.092916 16 H 2.195194 2.473630 3.069737 2.074110 2.417610 6 7 8 9 10 6 H 0.000000 7 C 3.746587 0.000000 8 H 4.591038 1.085668 0.000000 9 H 4.277581 1.084410 1.753673 0.000000 10 C 3.967807 2.508077 3.253759 2.656163 0.000000 11 H 4.358229 3.488418 4.146130 3.725167 1.073977 12 H 4.329418 2.768763 3.603624 2.479646 1.075149 13 C 3.588311 1.507923 2.131344 2.143338 1.317090 14 H 3.695682 2.195106 2.474485 3.069937 2.074075 15 C 2.093635 2.527531 3.440340 2.681764 3.606617 16 H 3.043927 2.916736 3.809607 2.657007 4.008250 11 12 13 14 15 11 H 0.000000 12 H 1.826146 0.000000 13 C 2.092887 2.093669 0.000000 14 H 2.417509 3.043932 1.077356 0.000000 15 C 4.433435 3.594235 3.127958 3.709580 0.000000 16 H 4.915078 3.704737 3.712000 4.475559 1.077348 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1869425 2.4944907 1.9087927 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5374758035 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.092705 -0.740042 -0.323279 2 H 2 1.4430 1.100 -2.025875 -1.247843 -0.099748 3 H 3 1.4430 1.100 -1.017557 -0.642768 -1.400702 4 C 4 1.9255 1.100 1.152901 -1.848625 -0.456971 5 H 5 1.4430 1.100 1.953738 -2.411002 -0.014448 6 H 6 1.4430 1.100 1.292426 -1.541515 -1.477825 7 C 7 1.9255 1.100 -1.132592 0.676997 0.320619 8 H 8 1.4430 1.100 -2.091965 1.132383 0.095007 9 H 9 1.4430 1.100 -1.054476 0.584080 1.398213 10 C 10 1.9255 1.100 1.045829 1.912111 0.459995 11 H 11 1.4430 1.100 1.814985 2.518146 0.018919 12 H 12 1.4430 1.100 1.198495 1.616402 1.482342 13 C 13 1.9255 1.100 -0.024785 1.548350 -0.215422 14 H 14 1.4430 1.100 -0.139454 1.857274 -1.241147 15 C 15 1.9255 1.100 0.060590 -1.548668 0.215053 16 H 16 1.4430 1.100 -0.040305 -1.866621 1.239457 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000235 -0.000009 -0.000005 Rot= 1.000000 0.000447 0.000034 0.000055 Ang= 0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8631297. 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. Inv3: Mode=1 IEnd= 4961388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 781. Iteration 1 A*A^-1 deviation from orthogonality is 5.34D-15 for 1244 1033. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 3.62D-11 for 1148 1076. Error on total polarization charges = 0.00546 SCF Done: E(RHF) = -231.694187359 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8948805. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 5.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 9.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-05 6.78D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-07 5.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-10 4.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-12 2.68D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000162830 -0.000011878 0.000064383 2 1 0.000017418 0.000001917 0.000016418 3 1 0.000003389 -0.000011305 0.000010586 4 6 -0.000605810 -0.000841202 -0.000288257 5 1 -0.000028040 -0.000088685 -0.000030762 6 1 -0.000132896 -0.000203082 0.000141987 7 6 0.000162159 0.000033387 -0.000064192 8 1 0.000017983 0.000000031 -0.000016741 9 1 0.000002908 0.000012725 -0.000010805 10 6 -0.000613833 0.000790167 0.000286465 11 1 -0.000030578 0.000085302 0.000030556 12 1 -0.000141005 0.000189700 -0.000145346 13 6 0.000469346 0.000150592 0.000077584 14 1 0.000117969 -0.000096978 0.000152526 15 6 0.000484413 -0.000116656 -0.000072337 16 1 0.000113748 0.000105965 -0.000152065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841202 RMS 0.000253153 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000563 at pt 15 Maximum DWI gradient std dev = 0.118186759 at pt 189 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31316 NET REACTION COORDINATE UP TO THIS POINT = 10.95881 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088771 -0.740414 -0.321061 2 1 0 -2.021102 -1.248145 -0.093368 3 1 0 -1.016790 -0.646811 -1.399070 4 6 0 1.144446 -1.872880 -0.466685 5 1 0 1.945893 -2.435328 -0.025370 6 1 0 1.271410 -1.587684 -1.495599 7 6 0 -1.128672 0.678020 0.318536 8 1 0 -2.087155 1.133439 0.088740 9 1 0 -1.053996 0.588524 1.396710 10 6 0 1.036782 1.935084 0.469362 11 1 0 1.806555 2.541169 0.029449 12 1 0 1.176165 1.659656 1.499305 13 6 0 -0.019360 1.548374 -0.216078 14 1 0 -0.121025 1.838119 -1.248802 15 6 0 0.065885 -1.547995 0.215946 16 1 0 -0.022729 -1.845180 1.247773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085760 0.000000 3 H 1.084457 1.753597 0.000000 4 C 2.508176 3.248131 2.653965 0.000000 5 H 3.488460 4.141385 3.723349 1.073975 0.000000 6 H 2.769090 3.594742 2.475968 1.075231 1.826198 7 C 1.556481 2.162455 2.172065 3.505814 4.389095 8 H 2.162413 2.389449 2.555103 4.448561 5.386519 9 H 2.172101 2.555186 3.056767 3.789974 4.490581 10 C 3.507283 4.449749 3.791356 3.922801 4.491295 11 H 4.390280 5.387480 4.491677 4.490920 4.978748 12 H 3.768821 4.605913 4.304582 4.042888 4.436892 13 C 2.528481 3.441301 2.685736 3.622462 4.446174 14 H 2.906212 3.803991 2.645724 3.998080 4.902171 15 C 1.507911 2.130986 2.143035 1.317129 2.092850 16 H 2.195038 2.479637 3.070834 2.074230 2.417569 6 7 8 9 10 6 H 0.000000 7 C 3.766284 0.000000 8 H 4.603759 1.085773 0.000000 9 H 4.302191 1.084456 1.753606 0.000000 10 C 4.040546 2.508415 3.247536 2.654158 0.000000 11 H 4.433912 3.488617 4.140796 3.723571 1.073970 12 H 4.418568 2.769495 3.593864 2.476181 1.075208 13 C 3.624655 1.507946 2.130930 2.143099 1.317121 14 H 3.706199 2.194933 2.480173 3.070938 2.074128 15 C 2.093861 2.528366 3.441199 2.685712 3.624735 16 H 3.044206 2.907426 3.804915 2.647377 4.002359 11 12 13 14 15 11 H 0.000000 12 H 1.826180 0.000000 13 C 2.092818 2.093850 0.000000 14 H 2.417389 3.044117 1.077407 0.000000 15 C 4.448143 3.628879 3.127526 3.694076 0.000000 16 H 4.906184 3.712747 3.695819 4.450757 1.077421 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2271575 2.4598470 1.8956504 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3023463117 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.088771 -0.740414 -0.321061 2 H 2 1.4430 1.100 -2.021102 -1.248145 -0.093368 3 H 3 1.4430 1.100 -1.016790 -0.646811 -1.399070 4 C 4 1.9255 1.100 1.144446 -1.872880 -0.466685 5 H 5 1.4430 1.100 1.945893 -2.435328 -0.025370 6 H 6 1.4430 1.100 1.271410 -1.587684 -1.495599 7 C 7 1.9255 1.100 -1.128672 0.678020 0.318536 8 H 8 1.4430 1.100 -2.087155 1.133439 0.088740 9 H 9 1.4430 1.100 -1.053996 0.588524 1.396710 10 C 10 1.9255 1.100 1.036782 1.935084 0.469362 11 H 11 1.4430 1.100 1.806555 2.541169 0.029449 12 H 12 1.4430 1.100 1.176165 1.659656 1.499305 13 C 13 1.9255 1.100 -0.019360 1.548374 -0.216078 14 H 14 1.4430 1.100 -0.121025 1.838119 -1.248802 15 C 15 1.9255 1.100 0.065885 -1.547995 0.215946 16 H 16 1.4430 1.100 -0.022729 -1.845180 1.247773 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000261 -0.000016 -0.000006 Rot= 1.000000 0.000352 -0.000046 0.000080 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8634039. 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. Inv3: Mode=1 IEnd= 4969107. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1068. Iteration 1 A*A^-1 deviation from orthogonality is 4.34D-15 for 1068 284. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1067. Iteration 1 A^-1*A deviation from orthogonality is 1.11D-11 for 953 867. Error on total polarization charges = 0.00546 SCF Done: E(RHF) = -231.694348745 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8954298. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-02 5.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 9.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 6.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 5.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-10 4.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-12 2.64D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000119655 -0.000014230 0.000083435 2 1 0.000017580 0.000003298 0.000020301 3 1 -0.000002541 -0.000013314 0.000016198 4 6 -0.000598135 -0.000692139 -0.000270923 5 1 -0.000021013 -0.000071127 -0.000033829 6 1 -0.000139672 -0.000184008 0.000191109 7 6 0.000122531 0.000042963 -0.000072586 8 1 0.000018297 -0.000000022 -0.000019053 9 1 -0.000002053 0.000015126 -0.000015355 10 6 -0.000584432 0.000645420 0.000263871 11 1 -0.000021615 0.000066382 0.000031968 12 1 -0.000137948 0.000165384 -0.000174466 13 6 0.000486274 0.000114828 0.000074321 14 1 0.000118111 -0.000093237 0.000178052 15 6 0.000504753 -0.000093253 -0.000079728 16 1 0.000120210 0.000107928 -0.000193316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000692139 RMS 0.000233006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000360 at pt 15 Maximum DWI gradient std dev = 0.148857933 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31315 NET REACTION COORDINATE UP TO THIS POINT = 11.27196 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.085392 -0.740947 -0.318077 2 1 0 -2.016378 -1.248743 -0.084554 3 1 0 -1.018068 -0.651864 -1.396819 4 6 0 1.135426 -1.896182 -0.477035 5 1 0 1.938431 -2.457910 -0.037656 6 1 0 1.247914 -1.633455 -1.513652 7 6 0 -1.124999 0.679366 0.316010 8 1 0 -2.082050 1.135247 0.080709 9 1 0 -1.054901 0.594089 1.394882 10 6 0 1.027652 1.957065 0.479157 11 1 0 1.799079 2.562252 0.040924 12 1 0 1.151915 1.702587 1.516463 13 6 0 -0.012963 1.547453 -0.216690 14 1 0 -0.099865 1.817176 -1.256222 15 6 0 0.071750 -1.546516 0.216662 16 1 0 -0.002705 -1.822229 1.255603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085875 0.000000 3 H 1.084506 1.753547 0.000000 4 C 2.508359 3.241464 2.651767 0.000000 5 H 3.488567 4.135795 3.721561 1.073969 0.000000 6 H 2.769528 3.584122 2.472215 1.075292 1.826226 7 C 1.555931 2.161622 2.171956 3.517369 4.399111 8 H 2.161588 2.390614 2.551258 4.455647 5.393427 9 H 2.171976 2.551313 3.057344 3.808288 4.508536 10 C 3.518495 4.456579 3.809301 3.971578 4.537468 11 H 4.400020 5.394177 4.509321 4.537218 5.022710 12 H 3.787075 4.616458 4.328912 4.114054 4.510391 13 C 2.529260 3.442360 2.690714 3.639395 4.459027 14 H 2.897477 3.800748 2.637997 3.990251 4.890390 15 C 1.507934 2.130652 2.142762 1.317152 2.092800 16 H 2.194960 2.485918 3.071817 2.074330 2.417564 6 7 8 9 10 6 H 0.000000 7 C 3.785172 0.000000 8 H 4.614798 1.085883 0.000000 9 H 4.327179 1.084504 1.753549 0.000000 10 C 4.112377 2.508594 3.241048 2.652034 0.000000 11 H 4.508265 3.488721 4.135347 3.721838 1.073964 12 H 4.507770 2.769911 3.583545 2.472567 1.075269 13 C 3.659248 1.507969 2.130606 2.142826 1.317143 14 H 3.713440 2.194864 2.486257 3.071871 2.074224 15 C 2.094017 2.529156 3.442266 2.690675 3.641117 16 H 3.044414 2.898336 3.801410 2.639149 3.993440 11 12 13 14 15 11 H 0.000000 12 H 1.826215 0.000000 13 C 2.092768 2.093997 0.000000 14 H 2.417378 3.044317 1.077465 0.000000 15 C 4.460552 3.662364 3.125318 3.676039 0.000000 16 H 4.893418 3.718269 3.677296 4.423118 1.077478 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2678086 2.4276937 1.8834351 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0904655021 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.085392 -0.740947 -0.318077 2 H 2 1.4430 1.100 -2.016378 -1.248743 -0.084554 3 H 3 1.4430 1.100 -1.018068 -0.651864 -1.396819 4 C 4 1.9255 1.100 1.135426 -1.896182 -0.477035 5 H 5 1.4430 1.100 1.938431 -2.457910 -0.037656 6 H 6 1.4430 1.100 1.247914 -1.633455 -1.513652 7 C 7 1.9255 1.100 -1.124999 0.679366 0.316010 8 H 8 1.4430 1.100 -2.082050 1.135247 0.080709 9 H 9 1.4430 1.100 -1.054901 0.594089 1.394882 10 C 10 1.9255 1.100 1.027652 1.957065 0.479157 11 H 11 1.4430 1.100 1.799079 2.562252 0.040924 12 H 12 1.4430 1.100 1.151915 1.702587 1.516463 13 C 13 1.9255 1.100 -0.012963 1.547453 -0.216690 14 H 14 1.4430 1.100 -0.099865 1.817176 -1.256222 15 C 15 1.9255 1.100 0.071750 -1.546516 0.216662 16 H 16 1.4430 1.100 -0.002705 -1.822229 1.255603 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000282 -0.000013 -0.000002 Rot= 1.000000 0.000318 -0.000107 0.000124 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8623023. 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. Inv3: Mode=1 IEnd= 4938267. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 825. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 787 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 50. Iteration 1 A^-1*A deviation from orthogonality is 5.81D-10 for 949 933. Iteration 2 A*A^-1 deviation from unit magnitude is 4.11D-15 for 273. Iteration 2 A*A^-1 deviation from orthogonality is 4.53D-15 for 1152 414. Iteration 2 A^-1*A deviation from unit magnitude is 1.11D-15 for 6. Iteration 2 A^-1*A deviation from orthogonality is 5.02D-16 for 820 16. Error on total polarization charges = 0.00546 SCF Done: E(RHF) = -231.694491031 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8932322. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-02 5.00D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 9.84D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 6.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 5.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.19D-10 4.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-12 2.59D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000081219 -0.000022548 0.000090602 2 1 0.000020325 0.000005737 0.000021559 3 1 -0.000006401 -0.000015939 0.000023402 4 6 -0.000574584 -0.000586563 -0.000237507 5 1 -0.000015943 -0.000055315 -0.000034496 6 1 -0.000137904 -0.000163366 0.000224830 7 6 0.000089736 0.000044448 -0.000080370 8 1 0.000020737 -0.000001811 -0.000020106 9 1 -0.000004953 0.000017188 -0.000021519 10 6 -0.000561487 0.000555073 0.000241340 11 1 -0.000015637 0.000052038 0.000033512 12 1 -0.000136411 0.000148717 -0.000208665 13 6 0.000496720 0.000094738 0.000068357 14 1 0.000118539 -0.000092705 0.000210094 15 6 0.000506714 -0.000083547 -0.000086043 16 1 0.000119332 0.000103856 -0.000224990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586563 RMS 0.000219396 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000378 at pt 111 Maximum DWI gradient std dev = 0.184781643 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31318 NET REACTION COORDINATE UP TO THIS POINT = 11.58514 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.082300 -0.741742 -0.314788 2 1 0 -2.011635 -1.249636 -0.074488 3 1 0 -1.020470 -0.657697 -1.394309 4 6 0 1.126318 -1.918803 -0.487048 5 1 0 1.931344 -2.479286 -0.049812 6 1 0 1.223609 -1.678363 -1.530615 7 6 0 -1.121459 0.680752 0.313055 8 1 0 -2.076706 1.137331 0.071346 9 1 0 -1.056739 0.600207 1.392670 10 6 0 1.018118 1.978933 0.488910 11 1 0 1.791791 2.582664 0.052657 12 1 0 1.125961 1.745992 1.533142 13 6 0 -0.005932 1.545882 -0.217326 14 1 0 -0.076770 1.794818 -1.263293 15 6 0 0.077952 -1.544770 0.217206 16 1 0 0.018437 -1.799033 1.262590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085985 0.000000 3 H 1.084551 1.753490 0.000000 4 C 2.508614 3.234925 2.649946 0.000000 5 H 3.488742 4.130342 3.720089 1.073956 0.000000 6 H 2.769966 3.573642 2.469054 1.075318 1.826238 7 C 1.555380 2.160787 2.171805 3.528506 4.408755 8 H 2.160754 2.392303 2.546744 4.462188 5.399913 9 H 2.171840 2.546820 3.057922 3.826812 4.526883 10 C 3.529837 4.463236 3.828076 4.019520 4.582567 11 H 4.409885 5.400809 4.527964 4.582285 5.064910 12 H 3.805270 4.626312 4.353717 4.184721 4.583379 13 C 2.530077 3.443569 2.696356 3.654966 4.470243 14 H 2.888752 3.798113 2.631077 3.980070 4.875759 15 C 1.507998 2.130390 2.142524 1.317174 2.092769 16 H 2.194906 2.492149 3.072636 2.074362 2.417510 6 7 8 9 10 6 H 0.000000 7 C 3.803142 0.000000 8 H 4.624553 1.085994 0.000000 9 H 4.351720 1.084548 1.753491 0.000000 10 C 4.182885 2.508782 3.234283 2.650037 0.000000 11 H 4.581041 3.488854 4.129722 3.720201 1.073955 12 H 4.595906 2.770243 3.572728 2.469157 1.075319 13 C 3.692188 1.508030 2.130340 2.142565 1.317186 14 H 3.718257 2.194856 2.492648 3.072715 2.074342 15 C 2.094101 2.529965 3.443471 2.696324 3.657077 16 H 3.044502 2.889692 3.798806 2.632352 3.983839 11 12 13 14 15 11 H 0.000000 12 H 1.826249 0.000000 13 C 2.092753 2.094125 0.000000 14 H 2.417425 3.044502 1.077514 0.000000 15 C 4.472139 3.695825 3.122176 3.656319 0.000000 16 H 4.879343 3.723844 3.657759 4.393736 1.077506 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3095985 2.3970102 1.8715663 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8895816428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.082300 -0.741742 -0.314788 2 H 2 1.4430 1.100 -2.011635 -1.249636 -0.074488 3 H 3 1.4430 1.100 -1.020470 -0.657697 -1.394309 4 C 4 1.9255 1.100 1.126318 -1.918803 -0.487048 5 H 5 1.4430 1.100 1.931344 -2.479286 -0.049812 6 H 6 1.4430 1.100 1.223609 -1.678363 -1.530615 7 C 7 1.9255 1.100 -1.121459 0.680752 0.313055 8 H 8 1.4430 1.100 -2.076706 1.137331 0.071346 9 H 9 1.4430 1.100 -1.056739 0.600207 1.392670 10 C 10 1.9255 1.100 1.018118 1.978933 0.488910 11 H 11 1.4430 1.100 1.791791 2.582664 0.052657 12 H 12 1.4430 1.100 1.125961 1.745992 1.533142 13 C 13 1.9255 1.100 -0.005932 1.545882 -0.217326 14 H 14 1.4430 1.100 -0.076770 1.794818 -1.263293 15 C 15 1.9255 1.100 0.077952 -1.544770 0.217206 16 H 16 1.4430 1.100 0.018437 -1.799033 1.262590 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000297 -0.000004 0.000004 Rot= 1.000000 0.000363 -0.000053 0.000099 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8642217. 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. Inv3: Mode=1 IEnd= 4992300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 858. Iteration 1 A*A^-1 deviation from orthogonality is 5.02D-15 for 858 59. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 408. Iteration 1 A^-1*A deviation from orthogonality is 5.52D-12 for 953 935. Error on total polarization charges = 0.00546 SCF Done: E(RHF) = -231.694622552 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8970769. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-02 5.00D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 9.82D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 6.84D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 5.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-10 4.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-12 2.54D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 5.69D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000070083 -0.000031071 0.000087014 2 1 0.000023899 0.000007541 0.000020898 3 1 -0.000006880 -0.000017865 0.000028120 4 6 -0.000542032 -0.000523878 -0.000215454 5 1 -0.000014485 -0.000050363 -0.000033655 6 1 -0.000131619 -0.000151896 0.000232799 7 6 0.000079367 0.000041000 -0.000087924 8 1 0.000024506 -0.000004146 -0.000020790 9 1 -0.000005982 0.000018465 -0.000026787 10 6 -0.000563283 0.000488673 0.000215977 11 1 -0.000015467 0.000049049 0.000035013 12 1 -0.000139053 0.000146593 -0.000234270 13 6 0.000497574 0.000109956 0.000077898 14 1 0.000120787 -0.000092812 0.000236733 15 6 0.000488331 -0.000086391 -0.000081349 16 1 0.000114255 0.000097145 -0.000234224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563283 RMS 0.000210350 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000515 at pt 17 Maximum DWI gradient std dev = 0.204869936 at pt 185 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31324 NET REACTION COORDINATE UP TO THIS POINT = 11.89839 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.079115 -0.742790 -0.311461 2 1 0 -2.006572 -1.250889 -0.063978 3 1 0 -1.023084 -0.664153 -1.391745 4 6 0 1.117333 -1.940996 -0.496455 5 1 0 1.924644 -2.499889 -0.061432 6 1 0 1.198839 -1.722995 -1.546309 7 6 0 -1.118123 0.682097 0.309612 8 1 0 -2.071356 1.139273 0.060701 9 1 0 -1.059521 0.606653 1.389986 10 6 0 1.007967 2.000698 0.498495 11 1 0 1.784254 2.602764 0.064610 12 1 0 1.098244 1.789747 1.549088 13 6 0 0.001297 1.544075 -0.217899 14 1 0 -0.052378 1.771810 -1.269740 15 6 0 0.084611 -1.542818 0.217702 16 1 0 0.040588 -1.775471 1.268897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086089 0.000000 3 H 1.084591 1.753418 0.000000 4 C 2.508846 3.228323 2.648256 0.000000 5 H 3.488908 4.124860 3.718705 1.073945 0.000000 6 H 2.770329 3.562983 2.466167 1.075342 1.826257 7 C 1.554849 2.159941 2.171644 3.539439 4.418274 8 H 2.159910 2.394289 2.541814 4.468358 5.406148 9 H 2.171705 2.541924 3.058480 3.845500 4.545598 10 C 3.540998 4.469524 3.847026 4.066797 4.626997 11 H 4.419621 5.407175 4.546962 4.626590 5.106140 12 H 3.823124 4.635443 4.378374 4.254769 4.655931 13 C 2.530967 3.444859 2.702506 3.669993 4.480780 14 H 2.880226 3.795978 2.625085 3.968769 4.859634 15 C 1.508084 2.130168 2.142280 1.317225 2.092755 16 H 2.194925 2.498521 3.073344 2.074427 2.417483 6 7 8 9 10 6 H 0.000000 7 C 3.820631 0.000000 8 H 4.633490 1.086103 0.000000 9 H 4.375988 1.084589 1.753423 0.000000 10 C 4.252474 2.508913 3.227374 2.648136 0.000000 11 H 4.652951 3.488951 4.124021 3.718620 1.073946 12 H 4.683050 2.770464 3.561568 2.465963 1.075358 13 C 3.724583 1.508103 2.130111 2.142286 1.317236 14 H 3.722324 2.194912 2.499289 3.073446 2.074458 15 C 2.094206 2.530862 3.444773 2.702501 3.672592 16 H 3.044615 2.881402 3.796812 2.626674 3.973512 11 12 13 14 15 11 H 0.000000 12 H 1.826275 0.000000 13 C 2.092742 2.094252 0.000000 14 H 2.417476 3.044674 1.077550 0.000000 15 C 4.483087 3.729079 3.118589 3.635658 0.000000 16 H 4.864115 3.729333 3.637512 4.363087 1.077532 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3531874 2.3673716 1.8598853 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6965327032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.079115 -0.742790 -0.311461 2 H 2 1.4430 1.100 -2.006572 -1.250889 -0.063978 3 H 3 1.4430 1.100 -1.023084 -0.664153 -1.391745 4 C 4 1.9255 1.100 1.117333 -1.940996 -0.496455 5 H 5 1.4430 1.100 1.924644 -2.499889 -0.061432 6 H 6 1.4430 1.100 1.198839 -1.722995 -1.546309 7 C 7 1.9255 1.100 -1.118123 0.682097 0.309612 8 H 8 1.4430 1.100 -2.071356 1.139273 0.060701 9 H 9 1.4430 1.100 -1.059521 0.606653 1.389986 10 C 10 1.9255 1.100 1.007967 2.000698 0.498495 11 H 11 1.4430 1.100 1.784254 2.602764 0.064610 12 H 12 1.4430 1.100 1.098244 1.789747 1.549088 13 C 13 1.9255 1.100 0.001297 1.544075 -0.217899 14 H 14 1.4430 1.100 -0.052378 1.771810 -1.269740 15 C 15 1.9255 1.100 0.084611 -1.542818 0.217702 16 H 16 1.4430 1.100 0.040588 -1.775471 1.268897 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000309 -0.000003 0.000004 Rot= 1.000000 0.000422 0.000058 0.000031 Ang= 0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8620289. 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. Inv3: Mode=1 IEnd= 4930572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1050. Iteration 1 A*A^-1 deviation from orthogonality is 4.53D-15 for 1063 283. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 446. Iteration 1 A^-1*A deviation from orthogonality is 7.58D-09 for 1274 1264. Iteration 2 A*A^-1 deviation from unit magnitude is 4.77D-15 for 369. Iteration 2 A*A^-1 deviation from orthogonality is 4.81D-15 for 1128 657. Iteration 2 A^-1*A deviation from unit magnitude is 1.11D-15 for 20. Iteration 2 A^-1*A deviation from orthogonality is 7.90D-16 for 1055 956. Error on total polarization charges = 0.00546 SCF Done: E(RHF) = -231.694745178 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8926846. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-02 5.00D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 9.80D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-05 6.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-07 5.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-10 4.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.88D-12 2.58D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000067317 -0.000033987 0.000081281 2 1 0.000025709 0.000008097 0.000019395 3 1 -0.000006181 -0.000018263 0.000030312 4 6 -0.000519884 -0.000435930 -0.000189851 5 1 -0.000012755 -0.000046425 -0.000033966 6 1 -0.000124669 -0.000140139 0.000244558 7 6 0.000067422 0.000036260 -0.000089407 8 1 0.000026789 -0.000006839 -0.000020231 9 1 -0.000007284 0.000018288 -0.000031205 10 6 -0.000554431 0.000387218 0.000186418 11 1 -0.000015642 0.000045638 0.000036508 12 1 -0.000136505 0.000136073 -0.000257887 13 6 0.000479914 0.000130866 0.000094541 14 1 0.000118029 -0.000087587 0.000257689 15 6 0.000482696 -0.000083663 -0.000083534 16 1 0.000109476 0.000090393 -0.000244619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554431 RMS 0.000198780 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000613 at pt 19 Maximum DWI gradient std dev = 0.224354246 at pt 183 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31324 NET REACTION COORDINATE UP TO THIS POINT = 12.21163 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.075741 -0.743956 -0.308010 2 1 0 -2.000853 -1.252705 -0.052732 3 1 0 -1.026054 -0.671122 -1.389050 4 6 0 1.108299 -1.962796 -0.505984 5 1 0 1.918474 -2.519550 -0.073567 6 1 0 1.172518 -1.768304 -1.561695 7 6 0 -1.115280 0.683485 0.305763 8 1 0 -2.066300 1.141007 0.048711 9 1 0 -1.063721 0.613460 1.386902 10 6 0 0.997352 2.021458 0.508280 11 1 0 1.776742 2.621713 0.077468 12 1 0 1.069066 1.832128 1.564424 13 6 0 0.008447 1.542208 -0.218042 14 1 0 -0.027144 1.749087 -1.274960 15 6 0 0.092224 -1.540036 0.217988 16 1 0 0.065094 -1.750043 1.274563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086197 0.000000 3 H 1.084630 1.753345 0.000000 4 C 2.508943 3.221256 2.646448 0.000000 5 H 3.488986 4.119035 3.717180 1.073939 0.000000 6 H 2.770502 3.551491 2.463195 1.075395 1.826293 7 C 1.554306 2.159071 2.171477 3.550498 4.427977 8 H 2.159060 2.396754 2.536351 4.474299 5.412305 9 H 2.171508 2.536402 3.059000 3.864942 4.565326 10 C 3.551276 4.474831 3.865750 4.112824 4.669879 11 H 4.428654 5.412789 4.566082 4.669577 5.145434 12 H 3.839586 4.642821 4.402136 4.323144 4.726692 13 C 2.531819 3.446180 2.709296 3.684785 4.490764 14 H 2.872249 3.794750 2.620735 3.957099 4.842524 15 C 1.508164 2.129981 2.141992 1.317296 2.092759 16 H 2.195052 2.505433 3.074006 2.074582 2.417564 6 7 8 9 10 6 H 0.000000 7 C 3.838317 0.000000 8 H 4.641921 1.086205 0.000000 9 H 4.400884 1.084630 1.753347 0.000000 10 C 4.321779 2.508864 3.220614 2.646215 0.000000 11 H 4.724848 3.488931 4.118529 3.716978 1.073943 12 H 4.769322 2.770374 3.550430 2.462812 1.075374 13 C 3.757653 1.508158 2.129951 2.141953 1.317254 14 H 3.727391 2.195048 2.505998 3.074029 2.074542 15 C 2.094376 2.531761 3.446138 2.709264 3.686159 16 H 3.044845 2.872962 3.795223 2.621638 3.959863 11 12 13 14 15 11 H 0.000000 12 H 1.826277 0.000000 13 C 2.092731 2.094314 0.000000 14 H 2.417548 3.044778 1.077563 0.000000 15 C 4.491938 3.760133 3.114060 3.614066 0.000000 16 H 4.845103 3.731478 3.615245 4.330415 1.077586 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3982545 2.3393433 1.8487361 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5194608424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.075741 -0.743956 -0.308010 2 H 2 1.4430 1.100 -2.000853 -1.252705 -0.052732 3 H 3 1.4430 1.100 -1.026054 -0.671122 -1.389050 4 C 4 1.9255 1.100 1.108299 -1.962796 -0.505984 5 H 5 1.4430 1.100 1.918474 -2.519550 -0.073567 6 H 6 1.4430 1.100 1.172518 -1.768304 -1.561695 7 C 7 1.9255 1.100 -1.115280 0.683485 0.305763 8 H 8 1.4430 1.100 -2.066300 1.141007 0.048711 9 H 9 1.4430 1.100 -1.063721 0.613460 1.386902 10 C 10 1.9255 1.100 0.997352 2.021458 0.508280 11 H 11 1.4430 1.100 1.776742 2.621713 0.077468 12 H 12 1.4430 1.100 1.069066 1.832128 1.564424 13 C 13 1.9255 1.100 0.008447 1.542208 -0.218042 14 H 14 1.4430 1.100 -0.027144 1.749087 -1.274960 15 C 15 1.9255 1.100 0.092224 -1.540036 0.217988 16 H 16 1.4430 1.100 0.065094 -1.750043 1.274563 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.28D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000323 -0.000024 0.000000 Rot= 1.000000 0.000375 0.000083 -0.000028 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8612041. 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. Inv3: Mode=1 IEnd= 4907523. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 38. Iteration 1 A*A^-1 deviation from orthogonality is 5.02D-15 for 866 38. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 321. Iteration 1 A^-1*A deviation from orthogonality is 1.17D-12 for 985 827. Error on total polarization charges = 0.00546 SCF Done: E(RHF) = -231.694853503 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8910411. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-02 5.00D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-03 9.77D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-05 7.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-07 5.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-10 4.05D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-12 2.45D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000055001 -0.000030733 0.000075758 2 1 0.000028022 0.000009649 0.000016308 3 1 -0.000005047 -0.000018002 0.000033824 4 6 -0.000499959 -0.000325946 -0.000152445 5 1 -0.000009676 -0.000036698 -0.000034770 6 1 -0.000119916 -0.000124751 0.000284765 7 6 0.000038777 0.000034793 -0.000080624 8 1 0.000028077 -0.000010018 -0.000017145 9 1 -0.000008582 0.000017143 -0.000035868 10 6 -0.000511003 0.000296884 0.000158294 11 1 -0.000013965 0.000034560 0.000035605 12 1 -0.000121955 0.000111945 -0.000269891 13 6 0.000443279 0.000124324 0.000097535 14 1 0.000104353 -0.000074554 0.000266267 15 6 0.000486444 -0.000095060 -0.000098080 16 1 0.000106149 0.000086466 -0.000279535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511003 RMS 0.000185726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000591 at pt 21 Maximum DWI gradient std dev = 0.263929142 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31323 NET REACTION COORDINATE UP TO THIS POINT = 12.52485 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072414 -0.745298 -0.304275 2 1 0 -1.994735 -1.254973 -0.040426 3 1 0 -1.029825 -0.678616 -1.386053 4 6 0 1.099169 -1.983928 -0.515657 5 1 0 1.912876 -2.537945 -0.086372 6 1 0 1.144681 -1.813566 -1.576538 7 6 0 -1.112752 0.684842 0.301731 8 1 0 -2.061304 1.142647 0.035803 9 1 0 -1.068943 0.620538 1.383606 10 6 0 0.986389 2.041546 0.518090 11 1 0 1.769286 2.639733 0.090784 12 1 0 1.038723 1.873754 1.579021 13 6 0 0.015742 1.540005 -0.217798 14 1 0 -0.000963 1.726037 -1.279068 15 6 0 0.100541 -1.536686 0.217910 16 1 0 0.091672 -1.723354 1.279212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086306 0.000000 3 H 1.084668 1.753268 0.000000 4 C 2.508916 3.213948 2.644625 0.000000 5 H 3.488986 4.113095 3.715610 1.073936 0.000000 6 H 2.770444 3.539434 2.460258 1.075436 1.826320 7 C 1.553760 2.158205 2.171293 3.561327 4.437500 8 H 2.158215 2.399755 2.530341 4.479751 5.418098 9 H 2.171281 2.530316 3.059467 3.884733 4.585640 10 C 3.561103 4.479518 3.884606 4.157618 4.711209 11 H 4.437315 5.417915 4.585576 4.711164 5.182697 12 H 3.855274 4.649022 4.425511 4.390107 4.795911 13 C 2.532621 3.447517 2.716672 3.698734 4.499563 14 H 2.864563 3.794177 2.617701 3.944227 4.823572 15 C 1.508242 2.129854 2.141659 1.317347 2.092765 16 H 2.195249 2.512751 3.074551 2.074729 2.417677 6 7 8 9 10 6 H 0.000000 7 C 3.855637 0.000000 8 H 4.649427 1.086303 0.000000 9 H 4.425770 1.084669 1.753268 0.000000 10 C 4.390263 2.508754 3.213885 2.644385 0.000000 11 H 4.796036 3.488874 4.113115 3.715384 1.073940 12 H 4.854391 2.770167 3.539238 2.459877 1.075392 13 C 3.790397 1.508214 2.129865 2.141601 1.317282 14 H 3.732261 2.195242 2.512814 3.074498 2.074654 15 C 2.094500 2.532646 3.447544 2.716644 3.698457 16 H 3.045040 2.864526 3.794117 2.617586 3.943893 11 12 13 14 15 11 H 0.000000 12 H 1.826279 0.000000 13 C 2.092736 2.094382 0.000000 14 H 2.417668 3.044904 1.077581 0.000000 15 C 4.499261 3.789975 3.108546 3.591184 0.000000 16 H 4.823202 3.731752 3.591143 4.295541 1.077629 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4446396 2.3128955 1.8380707 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3572888031 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.072414 -0.745298 -0.304275 2 H 2 1.4430 1.100 -1.994735 -1.254973 -0.040426 3 H 3 1.4430 1.100 -1.029825 -0.678616 -1.386053 4 C 4 1.9255 1.100 1.099169 -1.983928 -0.515657 5 H 5 1.4430 1.100 1.912876 -2.537945 -0.086372 6 H 6 1.4430 1.100 1.144681 -1.813566 -1.576538 7 C 7 1.9255 1.100 -1.112752 0.684842 0.301731 8 H 8 1.4430 1.100 -2.061304 1.142647 0.035803 9 H 9 1.4430 1.100 -1.068943 0.620538 1.383606 10 C 10 1.9255 1.100 0.986389 2.041546 0.518090 11 H 11 1.4430 1.100 1.769286 2.639733 0.090784 12 H 12 1.4430 1.100 1.038723 1.873754 1.579021 13 C 13 1.9255 1.100 0.015742 1.540005 -0.217798 14 H 14 1.4430 1.100 -0.000963 1.726037 -1.279068 15 C 15 1.9255 1.100 0.100541 -1.536686 0.217910 16 H 16 1.4430 1.100 0.091672 -1.723354 1.279212 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000333 -0.000028 -0.000002 Rot= 1.000000 0.000335 0.000042 -0.000082 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8592889. 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. Inv3: Mode=1 IEnd= 4853952. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 1225. Iteration 1 A*A^-1 deviation from orthogonality is 5.54D-15 for 862 36. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1030. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-09 for 1186 1168. Iteration 2 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1030. Iteration 2 A*A^-1 deviation from orthogonality is 3.33D-15 for 1256 333. Iteration 2 A^-1*A deviation from unit magnitude is 1.11D-15 for 825. Iteration 2 A^-1*A deviation from orthogonality is 4.37D-16 for 288 252. Error on total polarization charges = 0.00546 SCF Done: E(RHF) = -231.694943533 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8872226. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-02 4.99D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-03 9.74D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-05 7.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-07 5.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-12 2.46D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000034416 -0.000030943 0.000063455 2 1 0.000030082 0.000012574 0.000011383 3 1 -0.000004049 -0.000017067 0.000037876 4 6 -0.000462832 -0.000202586 -0.000115046 5 1 -0.000007450 -0.000025253 -0.000035449 6 1 -0.000108300 -0.000101663 0.000318925 7 6 0.000017719 0.000027193 -0.000065902 8 1 0.000029915 -0.000012616 -0.000012337 9 1 -0.000008151 0.000014970 -0.000039561 10 6 -0.000461234 0.000196457 0.000119505 11 1 -0.000011994 0.000024859 0.000034088 12 1 -0.000107338 0.000088941 -0.000285260 13 6 0.000415432 0.000124613 0.000105209 14 1 0.000091264 -0.000062609 0.000279416 15 6 0.000457004 -0.000112490 -0.000106010 16 1 0.000095514 0.000075619 -0.000310291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462832 RMS 0.000171603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000465 at pt 42 Maximum DWI gradient std dev = 0.321919550 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31324 NET REACTION COORDINATE UP TO THIS POINT = 12.83809 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069328 -0.746824 -0.300460 2 1 0 -1.988551 -1.257472 -0.027425 3 1 0 -1.034499 -0.686446 -1.382921 4 6 0 1.089969 -2.004005 -0.525587 5 1 0 1.907762 -2.554897 -0.100060 6 1 0 1.115911 -1.857423 -1.590680 7 6 0 -1.110326 0.686056 0.297573 8 1 0 -2.056020 1.144377 0.022124 9 1 0 -1.074990 0.627593 1.380125 10 6 0 0.975063 2.061256 0.528286 11 1 0 1.761931 2.657074 0.104990 12 1 0 1.006768 1.915464 1.593314 13 6 0 0.023579 1.537201 -0.216963 14 1 0 0.026994 1.701880 -1.281919 15 6 0 0.109130 -1.533135 0.217166 16 1 0 0.119342 -1.696675 1.282277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086406 0.000000 3 H 1.084703 1.753184 0.000000 4 C 2.508735 3.206675 2.642792 0.000000 5 H 3.488890 4.107291 3.713992 1.073936 0.000000 6 H 2.770085 3.527236 2.457359 1.075445 1.826320 7 C 1.553213 2.157360 2.171077 3.571460 4.446430 8 H 2.157374 2.403307 2.523801 4.484367 5.423202 9 H 2.171041 2.523739 3.059863 3.904369 4.606083 10 C 3.570948 4.483946 3.903962 4.201214 4.751169 11 H 4.446003 5.422851 4.605760 4.751296 5.218041 12 H 3.870960 4.654701 4.449121 4.456333 4.864507 13 C 2.533414 3.448881 2.724627 3.711142 4.506559 14 H 2.856805 3.793934 2.615544 3.928809 4.801482 15 C 1.508305 2.129807 2.141272 1.317363 2.092774 16 H 2.195497 2.520204 3.074929 2.074835 2.417818 6 7 8 9 10 6 H 0.000000 7 C 3.871811 0.000000 8 H 4.655436 1.086401 0.000000 9 H 4.449836 1.084705 1.753184 0.000000 10 C 4.457117 2.508635 3.206919 2.642676 0.000000 11 H 4.865523 3.488819 4.107538 3.713877 1.073937 12 H 4.938057 2.769923 3.527589 2.457189 1.075428 13 C 3.821486 1.508289 2.129837 2.141245 1.317327 14 H 3.734931 2.195494 2.519977 3.074889 2.074808 15 C 2.094535 2.533446 3.448911 2.724584 3.710294 16 H 3.045139 2.856419 3.793648 2.615000 3.927187 11 12 13 14 15 11 H 0.000000 12 H 1.826298 0.000000 13 C 2.092758 2.094480 0.000000 14 H 2.417833 3.045084 1.077619 0.000000 15 C 4.505794 3.819996 3.102055 3.566416 0.000000 16 H 4.799919 3.732534 3.565787 4.258380 1.077641 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4924125 2.2879525 1.8278534 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2096481561 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.069328 -0.746824 -0.300460 2 H 2 1.4430 1.100 -1.988551 -1.257472 -0.027425 3 H 3 1.4430 1.100 -1.034499 -0.686446 -1.382921 4 C 4 1.9255 1.100 1.089969 -2.004005 -0.525587 5 H 5 1.4430 1.100 1.907762 -2.554897 -0.100060 6 H 6 1.4430 1.100 1.115911 -1.857423 -1.590680 7 C 7 1.9255 1.100 -1.110326 0.686056 0.297573 8 H 8 1.4430 1.100 -2.056020 1.144377 0.022124 9 H 9 1.4430 1.100 -1.074990 0.627593 1.380125 10 C 10 1.9255 1.100 0.975063 2.061256 0.528286 11 H 11 1.4430 1.100 1.761931 2.657074 0.104990 12 H 12 1.4430 1.100 1.006768 1.915464 1.593314 13 C 13 1.9255 1.100 0.023579 1.537201 -0.216963 14 H 14 1.4430 1.100 0.026994 1.701880 -1.281919 15 C 15 1.9255 1.100 0.109130 -1.533135 0.217166 16 H 16 1.4430 1.100 0.119342 -1.696675 1.282277 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.11D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000343 -0.000015 -0.000002 Rot= 1.000000 0.000224 0.000067 -0.000117 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8612037. 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. Inv3: Mode=1 IEnd= 4907523. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 110. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 1263 334. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 653. Iteration 1 A^-1*A deviation from orthogonality is 6.93D-13 for 997 993. Error on total polarization charges = 0.00546 SCF Done: E(RHF) = -231.695013695 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8910407. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-03 9.70D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-05 7.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-07 5.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.31D-10 3.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.85D-12 2.51D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000010636 -0.000026126 0.000044953 2 1 0.000030964 0.000015593 0.000005187 3 1 -0.000003101 -0.000014217 0.000040651 4 6 -0.000411440 -0.000122472 -0.000083213 5 1 -0.000007414 -0.000014711 -0.000034822 6 1 -0.000089418 -0.000074610 0.000329386 7 6 0.000002918 0.000021462 -0.000045851 8 1 0.000032591 -0.000014740 -0.000005712 9 1 -0.000005377 0.000012895 -0.000042937 10 6 -0.000422269 0.000092792 0.000076325 11 1 -0.000009758 0.000015098 0.000032876 12 1 -0.000093003 0.000067190 -0.000315534 13 6 0.000399082 0.000141478 0.000114428 14 1 0.000078530 -0.000050758 0.000306891 15 6 0.000409917 -0.000107158 -0.000102622 16 1 0.000077145 0.000058284 -0.000320005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422269 RMS 0.000160114 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000421 at pt 19 Maximum DWI gradient std dev = 0.404637772 at pt 351 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31325 NET REACTION COORDINATE UP TO THIS POINT = 13.15135 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066305 -0.747976 -0.296972 2 1 0 -1.982326 -1.259616 -0.014830 3 1 0 -1.039405 -0.693482 -1.379997 4 6 0 1.080164 -2.024131 -0.535788 5 1 0 1.902031 -2.572103 -0.114376 6 1 0 1.086164 -1.901052 -1.604154 7 6 0 -1.107773 0.687340 0.293705 8 1 0 -2.050383 1.146455 0.008828 9 1 0 -1.081074 0.634240 1.376806 10 6 0 0.963908 2.080405 0.538769 11 1 0 1.754943 2.673819 0.119899 12 1 0 0.974645 1.956028 1.606925 13 6 0 0.031818 1.534417 -0.215224 14 1 0 0.055684 1.678255 -1.282932 15 6 0 0.117701 -1.529424 0.215534 16 1 0 0.147378 -1.670053 1.283551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086497 0.000000 3 H 1.084728 1.753080 0.000000 4 C 2.508572 3.199176 2.641191 0.000000 5 H 3.488810 4.101312 3.712554 1.073930 0.000000 6 H 2.769735 3.514687 2.454896 1.075449 1.826305 7 C 1.552660 2.156543 2.170857 3.581509 4.455268 8 H 2.156570 2.407150 2.517197 4.488825 5.428115 9 H 2.170777 2.517061 3.060154 3.923761 4.626356 10 C 3.580498 4.488041 3.922929 4.244456 4.790877 11 H 4.454425 5.427453 4.625666 4.791241 5.253210 12 H 3.886121 4.659843 4.471913 4.521507 4.932230 13 C 2.534141 3.450153 2.732718 3.723581 4.513465 14 H 2.849135 3.793765 2.614150 3.913496 4.779128 15 C 1.508373 2.129783 2.140890 1.317405 2.092810 16 H 2.195747 2.527824 3.075164 2.074959 2.417994 6 7 8 9 10 6 H 0.000000 7 C 3.887802 0.000000 8 H 4.661217 1.086488 0.000000 9 H 4.473338 1.084731 1.753080 0.000000 10 C 4.523170 2.508495 3.199851 2.641146 0.000000 11 H 4.934478 3.488760 4.101912 3.712504 1.073931 12 H 5.020013 2.769582 3.515696 2.454804 1.075426 13 C 3.852689 1.508381 2.129853 2.140889 1.317346 14 H 3.738517 2.195752 2.527246 3.075125 2.074895 15 C 2.094587 2.534154 3.450165 2.732591 3.721748 16 H 3.045245 2.848246 3.793125 2.612960 3.909905 11 12 13 14 15 11 H 0.000000 12 H 1.826289 0.000000 13 C 2.092775 2.094494 0.000000 14 H 2.417967 3.045147 1.077617 0.000000 15 C 4.511869 3.849506 3.095165 3.540967 0.000000 16 H 4.775728 3.733284 3.539535 4.219764 1.077645 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5427340 2.2636970 1.8176767 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0695160712 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.066305 -0.747976 -0.296972 2 H 2 1.4430 1.100 -1.982326 -1.259616 -0.014830 3 H 3 1.4430 1.100 -1.039405 -0.693482 -1.379997 4 C 4 1.9255 1.100 1.080164 -2.024131 -0.535788 5 H 5 1.4430 1.100 1.902031 -2.572103 -0.114376 6 H 6 1.4430 1.100 1.086164 -1.901052 -1.604154 7 C 7 1.9255 1.100 -1.107773 0.687340 0.293705 8 H 8 1.4430 1.100 -2.050383 1.146455 0.008828 9 H 9 1.4430 1.100 -1.081074 0.634240 1.376806 10 C 10 1.9255 1.100 0.963908 2.080405 0.538769 11 H 11 1.4430 1.100 1.754943 2.673819 0.119899 12 H 12 1.4430 1.100 0.974645 1.956028 1.606925 13 C 13 1.9255 1.100 0.031818 1.534417 -0.215224 14 H 14 1.4430 1.100 0.055684 1.678255 -1.282932 15 C 15 1.9255 1.100 0.117701 -1.529424 0.215534 16 H 16 1.4430 1.100 0.147378 -1.670053 1.283551 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\f IRC.chk" B after Tr= -0.000346 -0.000020 -0.000002 Rot= 1.000000 0.000067 0.000064 -0.000023 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8620063. 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. Inv3: Mode=1 IEnd= 4930572. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 980. Iteration 1 A*A^-1 deviation from orthogonality is 6.36D-15 for 980 109. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 867. Iteration 1 A^-1*A deviation from orthogonality is 9.94D-12 for 1081 1051. Error on total polarization charges = 0.00546 SCF Done: E(RHF) = -231.695067103 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8926723. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-02 4.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-03 9.65D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-05 7.26D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-07 5.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-10 3.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-12 2.59D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000000824 -0.000015404 0.000028241 2 1 0.000029392 0.000016336 0.000000463 3 1 -0.000001878 -0.000010597 0.000038663 4 6 -0.000381999 -0.000052119 -0.000035773 5 1 -0.000007950 -0.000010435 -0.000030826 6 1 -0.000075647 -0.000053676 0.000334385 7 6 -0.000001385 0.000021918 -0.000028347 8 1 0.000032070 -0.000014135 -0.000000655 9 1 -0.000002554 0.000010803 -0.000040770 10 6 -0.000368709 0.000035245 0.000045357 11 1 -0.000008593 0.000008616 0.000029980 12 1 -0.000074651 0.000047422 -0.000315466 13 6 0.000361039 0.000143954 0.000109341 14 1 0.000063438 -0.000037167 0.000305657 15 6 0.000374661 -0.000133247 -0.000116293 16 1 0.000063589 0.000042487 -0.000323957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381999 RMS 0.000149407 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000475 at pt 15 Maximum DWI gradient std dev = 0.491331716 at pt 258 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31325 NET REACTION COORDINATE UP TO THIS POINT = 13.46459 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001472 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.622148 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00122 0.31146 3 -0.00460 0.62456 4 -0.00953 0.93774 5 -0.01532 1.25089 6 -0.02139 1.56403 7 -0.02731 1.87714 8 -0.03279 2.19020 9 -0.03768 2.50316 10 -0.04193 2.81600 11 -0.04560 3.12883 12 -0.04880 3.44181 13 -0.05162 3.75492 14 -0.05410 4.06811 15 -0.05631 4.38133 16 -0.05826 4.69457 17 -0.05999 5.00781 18 -0.06152 5.32106 19 -0.06288 5.63431 20 -0.06409 5.94756 21 -0.06516 6.26081 22 -0.06612 6.57406 23 -0.06696 6.88732 24 -0.06770 7.20059 25 -0.06836 7.51385 26 -0.06894 7.82711 27 -0.06946 8.14036 28 -0.06992 8.45360 29 -0.07033 8.76683 30 -0.07067 9.08003 31 -0.07097 9.39319 32 -0.07123 9.70630 33 -0.07146 10.01938 34 -0.07167 10.33249 35 -0.07186 10.64565 36 -0.07204 10.95881 37 -0.07220 11.27196 38 -0.07234 11.58514 39 -0.07248 11.89839 40 -0.07260 12.21163 41 -0.07271 12.52485 42 -0.07280 12.83809 43 -0.07287 13.15135 44 -0.07292 13.46459 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 45 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066305 -0.747976 -0.296972 2 1 0 -1.982326 -1.259616 -0.014830 3 1 0 -1.039405 -0.693482 -1.379997 4 6 0 1.080164 -2.024131 -0.535788 5 1 0 1.902031 -2.572103 -0.114376 6 1 0 1.086164 -1.901052 -1.604154 7 6 0 -1.107773 0.687340 0.293705 8 1 0 -2.050383 1.146455 0.008828 9 1 0 -1.081074 0.634240 1.376806 10 6 0 0.963908 2.080405 0.538769 11 1 0 1.754943 2.673819 0.119899 12 1 0 0.974645 1.956028 1.606925 13 6 0 0.031818 1.534417 -0.215224 14 1 0 0.055684 1.678255 -1.282932 15 6 0 0.117701 -1.529424 0.215534 16 1 0 0.147378 -1.670053 1.283551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086497 0.000000 3 H 1.084728 1.753080 0.000000 4 C 2.508572 3.199176 2.641191 0.000000 5 H 3.488810 4.101312 3.712554 1.073930 0.000000 6 H 2.769735 3.514687 2.454896 1.075449 1.826305 7 C 1.552660 2.156543 2.170857 3.581509 4.455268 8 H 2.156570 2.407150 2.517197 4.488825 5.428115 9 H 2.170777 2.517061 3.060154 3.923761 4.626356 10 C 3.580498 4.488041 3.922929 4.244456 4.790877 11 H 4.454425 5.427453 4.625666 4.791241 5.253210 12 H 3.886121 4.659843 4.471913 4.521507 4.932230 13 C 2.534141 3.450153 2.732718 3.723581 4.513465 14 H 2.849135 3.793765 2.614150 3.913496 4.779128 15 C 1.508373 2.129783 2.140890 1.317405 2.092810 16 H 2.195747 2.527824 3.075164 2.074959 2.417994 6 7 8 9 10 6 H 0.000000 7 C 3.887802 0.000000 8 H 4.661217 1.086488 0.000000 9 H 4.473338 1.084731 1.753080 0.000000 10 C 4.523170 2.508495 3.199851 2.641146 0.000000 11 H 4.934478 3.488760 4.101912 3.712504 1.073931 12 H 5.020013 2.769582 3.515696 2.454804 1.075426 13 C 3.852689 1.508381 2.129853 2.140889 1.317346 14 H 3.738517 2.195752 2.527246 3.075125 2.074895 15 C 2.094587 2.534154 3.450165 2.732591 3.721748 16 H 3.045245 2.848246 3.793125 2.612960 3.909905 11 12 13 14 15 11 H 0.000000 12 H 1.826289 0.000000 13 C 2.092775 2.094494 0.000000 14 H 2.417967 3.045147 1.077617 0.000000 15 C 4.511869 3.849506 3.095165 3.540967 0.000000 16 H 4.775728 3.733284 3.539535 4.219764 1.077645 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5427340 2.2636970 1.8176767 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17374 -11.17344 -11.16853 -11.16840 -11.15758 Alpha occ. eigenvalues -- -11.15756 -1.10090 -1.05131 -0.97916 -0.86699 Alpha occ. eigenvalues -- -0.75981 -0.75699 -0.65048 -0.63789 -0.60273 Alpha occ. eigenvalues -- -0.59665 -0.55782 -0.52075 -0.50316 -0.47348 Alpha occ. eigenvalues -- -0.46843 -0.36625 -0.36233 Alpha virt. eigenvalues -- 0.18615 0.18848 0.28604 0.29121 0.30584 Alpha virt. eigenvalues -- 0.32827 0.33128 0.35958 0.36570 0.37732 Alpha virt. eigenvalues -- 0.38477 0.38571 0.43485 0.50294 0.52710 Alpha virt. eigenvalues -- 0.59180 0.61651 0.84824 0.89439 0.92851 Alpha virt. eigenvalues -- 0.93956 0.94587 1.01458 1.02520 1.05362 Alpha virt. eigenvalues -- 1.08322 1.08707 1.11356 1.11790 1.14248 Alpha virt. eigenvalues -- 1.19606 1.22533 1.28134 1.30482 1.34385 Alpha virt. eigenvalues -- 1.34791 1.37111 1.39865 1.40172 1.44323 Alpha virt. eigenvalues -- 1.46259 1.48929 1.62151 1.62650 1.66821 Alpha virt. eigenvalues -- 1.71220 1.77315 1.97123 2.17327 2.27616 Alpha virt. eigenvalues -- 2.48307 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464881 0.387908 0.391397 -0.078866 0.002544 -0.001642 2 H 0.387908 0.493984 -0.022375 0.000933 -0.000061 0.000062 3 H 0.391397 -0.022375 0.490295 0.002000 0.000055 0.002221 4 C -0.078866 0.000933 0.002000 5.227183 0.395591 0.399188 5 H 0.002544 -0.000061 0.000055 0.395591 0.459086 -0.020694 6 H -0.001642 0.000062 0.002221 0.399188 -0.020694 0.460115 7 C 0.247549 -0.043683 -0.040707 0.000804 -0.000070 -0.000009 8 H -0.043679 -0.001715 -0.000920 -0.000049 0.000001 0.000000 9 H -0.040720 -0.000920 0.002793 0.000122 0.000000 0.000005 10 C 0.000796 -0.000049 0.000122 -0.000021 0.000009 0.000002 11 H -0.000070 0.000001 0.000000 0.000009 0.000000 0.000000 12 H -0.000009 0.000000 0.000006 0.000002 0.000000 0.000000 13 C -0.091882 0.003865 -0.001458 0.000826 0.000007 0.000058 14 H -0.000186 -0.000029 0.001874 0.000027 0.000000 0.000031 15 C 0.263644 -0.048184 -0.049905 0.537655 -0.051495 -0.054427 16 H -0.039575 -0.000463 0.002159 -0.040461 -0.001923 0.002192 7 8 9 10 11 12 1 C 0.247549 -0.043679 -0.040720 0.000796 -0.000070 -0.000009 2 H -0.043683 -0.001715 -0.000920 -0.000049 0.000001 0.000000 3 H -0.040707 -0.000920 0.002793 0.000122 0.000000 0.000006 4 C 0.000804 -0.000049 0.000122 -0.000021 0.000009 0.000002 5 H -0.000070 0.000001 0.000000 0.000009 0.000000 0.000000 6 H -0.000009 0.000000 0.000005 0.000002 0.000000 0.000000 7 C 5.464851 0.387924 0.391400 -0.078895 0.002544 -0.001644 8 H 0.387924 0.493961 -0.022377 0.000943 -0.000061 0.000062 9 H 0.391400 -0.022377 0.490274 0.001998 0.000055 0.002222 10 C -0.078895 0.000943 0.001998 5.227138 0.395594 0.399197 11 H 0.002544 -0.000061 0.000055 0.395594 0.459099 -0.020695 12 H -0.001644 0.000062 0.002222 0.399197 -0.020695 0.460118 13 C 0.263695 -0.048161 -0.049902 0.537630 -0.051493 -0.054435 14 H -0.039568 -0.000470 0.002159 -0.040466 -0.001923 0.002193 15 C -0.091852 0.003864 -0.001462 0.000836 0.000007 0.000059 16 H -0.000192 -0.000029 0.001880 0.000028 0.000000 0.000031 13 14 15 16 1 C -0.091882 -0.000186 0.263644 -0.039575 2 H 0.003865 -0.000029 -0.048184 -0.000463 3 H -0.001458 0.001874 -0.049905 0.002159 4 C 0.000826 0.000027 0.537655 -0.040461 5 H 0.000007 0.000000 -0.051495 -0.001923 6 H 0.000058 0.000031 -0.054427 0.002192 7 C 0.263695 -0.039568 -0.091852 -0.000192 8 H -0.048161 -0.000470 0.003864 -0.000029 9 H -0.049902 0.002159 -0.001462 0.001880 10 C 0.537630 -0.040466 0.000836 0.000028 11 H -0.051493 -0.001923 0.000007 0.000000 12 H -0.054435 0.002193 0.000059 0.000031 13 C 5.299020 0.397344 0.001288 0.000138 14 H 0.397344 0.448328 0.000137 0.000012 15 C 0.001288 0.000137 5.299028 0.397332 16 H 0.000138 0.000012 0.397332 0.448316 Mulliken charges: 1 1 C -0.462090 2 H 0.230725 3 H 0.222443 4 C -0.444943 5 H 0.216949 6 H 0.212896 7 C -0.462149 8 H 0.230705 9 H 0.222474 10 C -0.444861 11 H 0.216933 12 H 0.212894 13 C -0.206540 14 H 0.230537 15 C -0.206527 16 H 0.230553 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008922 4 C -0.015097 7 C -0.008970 10 C -0.015033 13 C 0.023997 15 C 0.024026 APT charges: 1 1 C -0.922139 2 H 0.510345 3 H 0.389393 4 C -0.939337 5 H 0.604883 6 H 0.403340 7 C -0.922380 8 H 0.510401 9 H 0.389417 10 C -0.939138 11 H 0.604914 12 H 0.402961 13 C -0.481492 14 H 0.435222 15 C -0.481275 16 H 0.434883 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022400 4 C 0.068887 7 C -0.022562 10 C 0.068737 13 C -0.046270 15 C -0.046392 Electronic spatial extent (au): = 725.2437 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5895 Y= -0.0166 Z= -0.0007 Tot= 0.5897 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9853 YY= -42.0101 ZZ= -36.0582 XY= 0.1134 XZ= 0.0272 YZ= -0.9616 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6992 YY= -3.3255 ZZ= 2.6264 XY= 0.1134 XZ= 0.0272 YZ= -0.9616 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4737 YYY= 0.6271 ZZZ= 0.0048 XYY= 7.4658 XXY= -0.4623 XXZ= -0.0708 XZZ= 1.1620 YZZ= 0.0322 YYZ= 0.0611 XYZ= 1.2383 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -256.6205 YYYY= -676.6279 ZZZZ= -103.7260 XXXY= 3.8732 XXXZ= 1.1009 YYYX= 8.1103 YYYZ= -52.0867 ZZZX= 0.9562 ZZZY= -38.9230 XXYY= -130.3807 XXZZ= -63.6314 YYZZ= -118.3901 XXYZ= -14.3061 YYXZ= 0.6339 ZZXY= 1.5591 N-N= 2.190695160712D+02 E-N=-9.764865021576D+02 KE= 2.312751825953D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.466 0.433 36.426 -0.094 3.852 52.070 This type of calculation cannot be archived. WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 18 minutes 10.0 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 22 15:21:47 2016.