Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557479/Gau-19438.inp" -scrdir="/scratch/webmo-13362/557479/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19439. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 1-Feb-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) IRC=(LQA,stepsize=5,maxcycle=100,Tight,maxpoint s=100,CalcFC,recalc=(predictor=5,corrector=5)) SCRF=(PCM,Solvent=Water ) Geom=Connectivity int=ultrafine ---------------------------------------------------------------------- 1/6=100,7=10,10=4,18=10,26=6,38=1,39=5,42=100,44=3,45=2,57=2,71=5,162=5,172=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=2,72=1,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/6=100,7=10,10=4,18=10,26=6,39=5,42=100,44=3,45=2,71=5,162=5/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=2,72=1,74=-5,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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; 1/6=100,7=10,18=10,26=6,39=5,42=100,44=3,45=2,71=5,162=5/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ----------------------------------------------- C7H13(+1) methylcyclohexylium TS1-2 IRC reverse ----------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 4 A3 3 D2 0 C 1 B5 5 A4 4 D3 0 C 3 B6 4 A5 6 D4 0 H 7 B7 3 A6 6 D5 0 H 7 B8 3 A7 6 D6 0 C 6 B9 1 A8 2 D7 0 H 10 B10 6 A9 9 D8 0 H 10 B11 6 A10 11 D9 0 H 10 B12 6 A11 11 D10 0 H 1 B13 5 A12 6 D11 0 H 5 B14 1 A13 4 D12 0 H 5 B15 1 A14 4 D13 0 H 4 B16 3 A15 5 D14 0 H 4 B17 3 A16 5 D15 0 H 3 B18 4 A17 7 D16 0 H 3 B19 4 A18 7 D17 0 Variables: B1 2.01217 B2 2.87124 B3 1.52291 B4 1.44633 B5 1.44466 B6 1.52247 B7 1.09219 B8 1.08969 B9 1.52635 B10 1.09081 B11 1.0914 B12 1.08986 B13 1.09008 B14 1.08729 B15 1.10446 B16 1.08923 B17 1.09163 B18 1.09375 B19 1.09356 A1 65.84753 A2 97.71958 A3 35.71898 A4 122.98474 A5 112.04241 A6 111.13462 A7 111.77426 A8 115.56981 A9 111.22511 A10 110.79217 A11 109.89896 A12 118.4217 A13 112.01335 A14 105.42389 A15 111.87838 A16 110.86745 A17 108.91396 A18 110.13719 D1 26.053 D2 137.98041 D3 45.32578 D4 27.7223 D5 120.39729 D6 -119.37173 D7 120.348 D8 151.60625 D9 120.8731 D10 -119.71913 D11 -178.62726 D12 127.89857 D13 -115.31501 D14 120.09544 D15 -119.82613 D16 120.31125 D17 -122.87063 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.050 bohr Integration scheme = LQA Initial Hessian = CalcFC Hessian evaluation = Analytic every 5 predictor steps = Analytic every 5 corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.012173 3 6 0 2.619890 0.000000 1.174814 4 6 0 2.401989 0.662806 -0.178876 5 6 0 0.898356 1.067166 -0.382092 6 6 0 0.153248 -0.758061 1.220209 7 6 0 1.672887 -1.171294 1.396551 8 1 0 1.875917 -1.980710 0.691918 9 1 0 1.763836 -1.579771 2.402677 10 6 0 -0.825070 -1.915110 1.404223 11 1 0 -1.858630 -1.572498 1.339194 12 1 0 -0.664652 -2.682571 0.645000 13 1 0 -0.679886 -2.371515 2.383211 14 1 0 -0.816562 -0.257366 -0.674735 15 1 0 0.690084 1.436337 -1.383355 16 1 0 0.695820 1.889571 0.326757 17 1 0 2.998718 1.567397 -0.288644 18 1 0 2.675616 -0.013038 -0.991290 19 1 0 3.649244 -0.365794 1.228876 20 1 0 2.502749 0.734236 1.976715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.012173 0.000000 3 C 2.871239 2.750454 0.000000 4 C 2.498171 3.318065 1.522914 0.000000 5 C 1.446334 2.770991 2.554697 1.570259 0.000000 6 C 1.444663 1.106954 2.580899 3.005518 2.540474 7 C 2.474032 2.132949 1.522470 2.525368 2.962123 8 H 2.814432 3.030734 2.170230 2.832527 3.376191 9 H 3.373374 2.399852 2.176271 3.478622 3.938308 10 C 2.514006 2.172093 3.948167 4.423320 3.880089 11 H 2.778614 2.525897 4.749412 5.045195 4.187078 12 H 2.837953 3.083361 4.273770 4.612440 4.190279 13 H 3.430163 2.494794 4.239437 5.026862 4.686392 14 H 1.090082 2.820015 3.911045 3.384031 2.186543 15 H 2.110202 3.750852 3.511615 2.231533 1.087287 16 H 2.039954 2.625884 2.826964 2.161395 1.104462 17 H 3.395933 4.091797 2.177603 1.089229 2.161130 18 H 2.853374 4.022422 2.166859 1.091629 2.167167 19 H 3.867936 3.750246 1.093754 2.143695 3.495136 20 H 3.272653 2.608469 1.093558 2.159126 2.872088 6 7 8 9 10 6 C 0.000000 7 C 1.584664 0.000000 8 H 2.177510 1.092192 0.000000 9 H 2.160425 1.089686 1.760686 0.000000 10 C 1.526345 2.606359 2.794103 2.794959 0.000000 11 H 2.173733 3.554696 3.812144 3.775355 1.090806 12 H 2.168771 2.883205 2.636153 3.194237 1.091399 13 H 2.156367 2.819497 3.089551 2.568854 1.089863 14 H 2.186787 3.364944 3.476651 4.228200 2.658995 15 H 3.447045 3.936181 4.170032 4.958215 4.615028 16 H 2.846505 3.386445 4.062640 4.181678 4.236701 17 H 3.972543 3.478239 3.848539 4.321205 5.441968 18 H 3.436295 2.837042 2.710062 3.847728 4.648781 19 H 3.517945 2.140779 2.457838 2.531070 4.738208 20 H 2.884338 2.157848 3.068314 2.466184 4.291987 11 12 13 14 15 11 H 0.000000 12 H 1.771934 0.000000 13 H 1.765739 1.765889 0.000000 14 H 2.621333 2.765212 3.720126 0.000000 15 H 4.791796 4.786955 5.528433 2.375027 0.000000 16 H 4.419973 4.780862 4.927314 2.810627 1.769163 17 H 6.008546 5.688076 6.015477 4.246786 2.558390 18 H 5.331271 4.578345 5.311220 3.514998 2.489325 19 H 5.639591 4.931335 4.908846 4.855813 4.339131 20 H 4.974844 4.845664 4.465433 4.362486 3.881851 16 17 18 19 20 16 H 0.000000 17 H 2.405380 0.000000 18 H 3.045777 1.759512 0.000000 19 H 3.824030 2.542298 2.449801 0.000000 20 H 2.705947 2.464142 3.065510 1.756070 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3768055 2.1927682 1.5930446 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.0886080141 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 0.000000 0.000000 0.000000 2 H 2 1.4430 1.100 0.000000 0.000000 2.012173 3 C 3 1.9255 1.100 2.619890 0.000000 1.174814 4 C 4 1.9255 1.100 2.401989 0.662806 -0.178876 5 C 5 1.9255 1.100 0.898356 1.067166 -0.382092 6 C 6 1.9255 1.100 0.153248 -0.758061 1.220209 7 C 7 1.9255 1.100 1.672887 -1.171294 1.396551 8 H 8 1.4430 1.100 1.875917 -1.980710 0.691918 9 H 9 1.4430 1.100 1.763836 -1.579771 2.402677 10 C 10 1.9255 1.100 -0.825070 -1.915110 1.404223 11 H 11 1.4430 1.100 -1.858630 -1.572498 1.339194 12 H 12 1.4430 1.100 -0.664652 -2.682571 0.645000 13 H 13 1.4430 1.100 -0.679886 -2.371515 2.383211 14 H 14 1.4430 1.100 -0.816562 -0.257366 -0.674735 15 H 15 1.4430 1.100 0.690084 1.436337 -1.383355 16 H 16 1.4430 1.100 0.695820 1.889571 0.326757 17 H 17 1.4430 1.100 2.998718 1.567397 -0.288644 18 H 18 1.4430 1.100 2.675616 -0.013038 -0.991290 19 H 19 1.4430 1.100 3.649244 -0.365794 1.228876 20 H 20 1.4430 1.100 2.502749 0.734236 1.976715 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.52D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5846448. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1390. Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-15 for 1395 905. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1390. Iteration 1 A^-1*A deviation from orthogonality is 7.10D-15 for 1352 1323. Error on total polarization charges = 0.00967 SCF Done: E(RB3LYP) = -274.431256744 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.82532516D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=653394279. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 8.61D-02 9.71D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 4.06D-03 1.13D-02. 57 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 4.46D-05 1.10D-03. 57 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 1.38D-07 5.81D-05. 57 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 1.97D-10 1.48D-06. 31 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 1.92D-13 4.64D-08. 1 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 2.64D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 317 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -10.31650 -10.23362 -10.22449 -10.20772 -10.20620 Alpha occ. eigenvalues -- -10.18964 -10.18252 -0.90698 -0.81517 -0.79853 Alpha occ. eigenvalues -- -0.71536 -0.66240 -0.63797 -0.59313 -0.53263 Alpha occ. eigenvalues -- -0.50023 -0.48002 -0.47331 -0.46004 -0.43939 Alpha occ. eigenvalues -- -0.41726 -0.40663 -0.40093 -0.37363 -0.36152 Alpha occ. eigenvalues -- -0.36045 -0.34875 Alpha virt. eigenvalues -- -0.16888 0.00001 0.01329 0.01625 0.02018 Alpha virt. eigenvalues -- 0.03619 0.04449 0.04864 0.05278 0.05912 Alpha virt. eigenvalues -- 0.06875 0.07458 0.07855 0.08968 0.09098 Alpha virt. eigenvalues -- 0.09470 0.10236 0.11504 0.12545 0.12947 Alpha virt. eigenvalues -- 0.13426 0.14046 0.14910 0.15355 0.15493 Alpha virt. eigenvalues -- 0.15845 0.16618 0.16826 0.17804 0.18206 Alpha virt. eigenvalues -- 0.18540 0.20152 0.20355 0.20741 0.21505 Alpha virt. eigenvalues -- 0.22003 0.22490 0.23687 0.24179 0.25090 Alpha virt. eigenvalues -- 0.25800 0.26362 0.27371 0.27851 0.28384 Alpha virt. eigenvalues -- 0.29474 0.29816 0.31912 0.34532 0.38061 Alpha virt. eigenvalues -- 0.38898 0.39360 0.41020 0.43196 0.43708 Alpha virt. eigenvalues -- 0.46471 0.47313 0.47731 0.49216 0.49897 Alpha virt. eigenvalues -- 0.52046 0.52745 0.53581 0.54471 0.55160 Alpha virt. eigenvalues -- 0.56547 0.56682 0.57945 0.59287 0.60481 Alpha virt. eigenvalues -- 0.62422 0.63036 0.63394 0.64028 0.64429 Alpha virt. eigenvalues -- 0.65055 0.67124 0.68410 0.70043 0.70977 Alpha virt. eigenvalues -- 0.71710 0.72679 0.72936 0.73697 0.77344 Alpha virt. eigenvalues -- 0.79158 0.80823 0.81931 0.83294 0.87371 Alpha virt. eigenvalues -- 0.88784 0.89055 0.91338 0.93861 0.96044 Alpha virt. eigenvalues -- 0.97597 0.99603 1.01627 1.04873 1.07259 Alpha virt. eigenvalues -- 1.07863 1.12688 1.14536 1.16622 1.18687 Alpha virt. eigenvalues -- 1.19071 1.22161 1.23818 1.24293 1.25497 Alpha virt. eigenvalues -- 1.26952 1.28139 1.28679 1.32376 1.32811 Alpha virt. eigenvalues -- 1.35010 1.37000 1.37478 1.37684 1.38562 Alpha virt. eigenvalues -- 1.43345 1.44442 1.45451 1.48593 1.53413 Alpha virt. eigenvalues -- 1.56948 1.69810 1.71137 1.74128 1.75149 Alpha virt. eigenvalues -- 1.77465 1.80004 1.84467 1.86722 1.87288 Alpha virt. eigenvalues -- 1.90049 1.94099 1.94661 2.01979 2.03766 Alpha virt. eigenvalues -- 2.07087 2.10773 2.15019 2.17569 2.18587 Alpha virt. eigenvalues -- 2.20999 2.22220 2.24975 2.25816 2.26295 Alpha virt. eigenvalues -- 2.28778 2.31552 2.32243 2.34500 2.35767 Alpha virt. eigenvalues -- 2.38672 2.41851 2.43491 2.44471 2.46471 Alpha virt. eigenvalues -- 2.49649 2.55019 2.55825 2.59676 2.63558 Alpha virt. eigenvalues -- 2.66638 2.67444 2.71915 2.72697 2.74919 Alpha virt. eigenvalues -- 2.78738 2.79007 2.80316 2.83114 2.83592 Alpha virt. eigenvalues -- 2.84881 2.86835 2.89774 2.92207 2.97380 Alpha virt. eigenvalues -- 2.98390 3.10796 3.15663 3.21479 3.22128 Alpha virt. eigenvalues -- 3.23414 3.25943 3.28386 3.31249 3.32172 Alpha virt. eigenvalues -- 3.35625 3.37505 3.39900 3.43913 3.44844 Alpha virt. eigenvalues -- 3.46842 3.48068 3.50256 3.50838 3.53430 Alpha virt. eigenvalues -- 3.54127 3.55331 3.57126 3.58266 3.59545 Alpha virt. eigenvalues -- 3.61695 3.63182 3.64204 3.65531 3.67168 Alpha virt. eigenvalues -- 3.68889 3.69868 3.71530 3.75654 3.78341 Alpha virt. eigenvalues -- 3.82715 3.86925 3.91431 4.00199 4.06340 Alpha virt. eigenvalues -- 4.18267 4.20671 4.22310 4.22874 4.25302 Alpha virt. eigenvalues -- 4.26874 4.29248 4.36164 4.40049 4.43315 Alpha virt. eigenvalues -- 4.52487 4.55471 4.73506 23.76047 23.81209 Alpha virt. eigenvalues -- 23.90354 23.95333 23.98944 24.01747 24.09258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.475886 -0.081787 0.073148 0.062956 -0.094656 -0.110501 2 H -0.081787 0.490937 -0.018524 0.017189 -0.024957 0.476453 3 C 0.073148 -0.018524 5.359037 0.132484 0.002530 0.019103 4 C 0.062956 0.017189 0.132484 5.190865 0.027616 0.016476 5 C -0.094656 -0.024957 0.002530 0.027616 5.688782 0.079916 6 C -0.110501 0.476453 0.019103 0.016476 0.079916 5.310986 7 C 0.003911 -0.040431 0.083407 -0.043019 0.090042 0.056675 8 H -0.035223 0.005099 -0.050761 -0.000804 0.008541 -0.018425 9 H 0.015742 -0.009715 -0.010367 0.007179 -0.004953 -0.048272 10 C 0.031134 -0.008302 -0.067170 0.026910 -0.102755 0.112504 11 H -0.023374 -0.004300 -0.001070 -0.000666 0.007144 -0.035271 12 H -0.038036 0.004936 -0.005754 0.000556 -0.007880 0.003664 13 H 0.031839 -0.006116 0.004287 0.000067 -0.000220 -0.041654 14 H 0.388443 0.004305 0.001744 0.004904 -0.025422 -0.031808 15 H -0.014497 0.000079 0.009944 -0.028626 0.408289 -0.004696 16 H -0.064391 -0.004291 -0.013723 -0.036584 0.464960 -0.024079 17 H 0.002576 -0.000154 -0.031524 0.415488 -0.025071 -0.002901 18 H -0.012814 -0.000430 -0.070240 0.476695 -0.057253 0.008003 19 H 0.005930 0.000496 0.432929 -0.043272 0.011777 -0.004929 20 H 0.000284 0.000296 0.455776 -0.046890 -0.010789 0.004046 7 8 9 10 11 12 1 C 0.003911 -0.035223 0.015742 0.031134 -0.023374 -0.038036 2 H -0.040431 0.005099 -0.009715 -0.008302 -0.004300 0.004936 3 C 0.083407 -0.050761 -0.010367 -0.067170 -0.001070 -0.005754 4 C -0.043019 -0.000804 0.007179 0.026910 -0.000666 0.000556 5 C 0.090042 0.008541 -0.004953 -0.102755 0.007144 -0.007880 6 C 0.056675 -0.018425 -0.048272 0.112504 -0.035271 0.003664 7 C 5.358331 0.447546 0.417676 -0.043526 0.028766 -0.018651 8 H 0.447546 0.520480 -0.032717 0.001971 -0.000369 0.002747 9 H 0.417676 -0.032717 0.534049 -0.011168 -0.000167 -0.000413 10 C -0.043526 0.001971 -0.011168 5.415439 0.398158 0.443230 11 H 0.028766 -0.000369 -0.000167 0.398158 0.522339 -0.027540 12 H -0.018651 0.002747 -0.000413 0.443230 -0.027540 0.507754 13 H -0.027904 -0.000039 0.003898 0.409033 -0.020379 -0.026708 14 H -0.002413 -0.000025 -0.000209 -0.000393 0.002341 0.001653 15 H -0.003553 0.000038 0.000083 -0.000430 -0.000036 0.000021 16 H 0.013175 -0.000337 -0.000100 0.002509 0.000080 -0.000040 17 H 0.010326 -0.000160 -0.000222 -0.000827 -0.000002 -0.000002 18 H 0.002986 0.000088 -0.000146 0.004310 0.000005 -0.000051 19 H -0.039646 -0.005962 -0.003372 -0.002846 0.000010 0.000028 20 H -0.058136 0.005658 -0.006606 0.004211 -0.000007 -0.000000 13 14 15 16 17 18 1 C 0.031839 0.388443 -0.014497 -0.064391 0.002576 -0.012814 2 H -0.006116 0.004305 0.000079 -0.004291 -0.000154 -0.000430 3 C 0.004287 0.001744 0.009944 -0.013723 -0.031524 -0.070240 4 C 0.000067 0.004904 -0.028626 -0.036584 0.415488 0.476695 5 C -0.000220 -0.025422 0.408289 0.464960 -0.025071 -0.057253 6 C -0.041654 -0.031808 -0.004696 -0.024079 -0.002901 0.008003 7 C -0.027904 -0.002413 -0.003553 0.013175 0.010326 0.002986 8 H -0.000039 -0.000025 0.000038 -0.000337 -0.000160 0.000088 9 H 0.003898 -0.000209 0.000083 -0.000100 -0.000222 -0.000146 10 C 0.409033 -0.000393 -0.000430 0.002509 -0.000827 0.004310 11 H -0.020379 0.002341 -0.000036 0.000080 -0.000002 0.000005 12 H -0.026708 0.001653 0.000021 -0.000040 -0.000002 -0.000051 13 H 0.524164 -0.000223 0.000012 0.000009 -0.000002 0.000004 14 H -0.000223 0.472236 -0.007949 0.004052 -0.000209 -0.000067 15 H 0.000012 -0.007949 0.504027 -0.026877 -0.002198 -0.004377 16 H 0.000009 0.004052 -0.026877 0.456638 -0.009147 0.004865 17 H -0.000002 -0.000209 -0.002198 -0.009147 0.536945 -0.031738 18 H 0.000004 -0.000067 -0.004377 0.004865 -0.031738 0.527550 19 H -0.000021 0.000096 -0.000243 0.000288 -0.002815 -0.006309 20 H 0.000016 -0.000166 0.000026 0.000361 -0.006593 0.005891 19 20 1 C 0.005930 0.000284 2 H 0.000496 0.000296 3 C 0.432929 0.455776 4 C -0.043272 -0.046890 5 C 0.011777 -0.010789 6 C -0.004929 0.004046 7 C -0.039646 -0.058136 8 H -0.005962 0.005658 9 H -0.003372 -0.006606 10 C -0.002846 0.004211 11 H 0.000010 -0.000007 12 H 0.000028 -0.000000 13 H -0.000021 0.000016 14 H 0.000096 -0.000166 15 H -0.000243 0.000026 16 H 0.000288 0.000361 17 H -0.002815 -0.006593 18 H -0.006309 0.005891 19 H 0.544061 -0.032717 20 H -0.032717 0.542415 Mulliken charges: 1 1 C 0.383432 2 H 0.199215 3 C -0.305258 4 C -0.179525 5 C -0.435641 6 C 0.234710 7 C -0.235562 8 H 0.152657 9 H 0.149801 10 C -0.611993 11 H 0.154337 12 H 0.160486 13 H 0.149937 14 H 0.189111 15 H 0.170964 16 H 0.232634 17 H 0.148229 18 H 0.153026 19 H 0.146517 20 H 0.142925 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.572543 3 C -0.015815 4 C 0.121730 5 C -0.032044 6 C 0.433925 7 C 0.066896 10 C -0.147234 APT charges: 1 1 C 0.084372 2 H 0.414582 3 C -1.055776 4 C -0.862051 5 C -0.701627 6 C -0.311037 7 C -0.771222 8 H 0.355037 9 H 0.591595 10 C -1.201304 11 H 0.316742 12 H 0.339734 13 H 0.590196 14 H 0.321078 15 H 0.414083 16 H 0.433386 17 H 0.599601 18 H 0.362336 19 H 0.682413 20 H 0.397861 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.405450 3 C 0.024498 4 C 0.099887 5 C 0.145842 6 C 0.103545 7 C 0.175411 10 C 0.045367 Electronic spatial extent (au): = 1124.3215 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8078 Y= 0.0519 Z= 1.9073 Tot= 3.3947 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.6777 YY= -36.7465 ZZ= -36.0856 XY= 1.3433 XZ= 1.6237 YZ= -2.2767 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8256 YY= -1.2433 ZZ= -0.5823 XY= 1.3433 XZ= 1.6237 YZ= -2.2767 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -107.7301 YYY= 44.4371 ZZZ= -78.6556 XYY= -37.6902 XXY= 14.7504 XXZ= -25.4353 XZZ= -38.8558 YZZ= 10.9930 YYZ= -25.9574 XYZ= -1.4079 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -683.2811 YYYY= -370.6002 ZZZZ= -333.7683 XXXY= -45.3385 XXXZ= -56.8917 YYYX= -41.2759 YYYZ= 115.2276 ZZZX= -60.7872 ZZZY= 105.5261 XXYY= -179.6070 XXZZ= -177.0496 YYZZ= -113.3245 XXYZ= 35.1765 YYXZ= -21.9846 ZZXY= -17.7986 N-N= 3.170886080141D+02 E-N=-1.258173942781D+03 KE= 2.730248054610D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 115.389 2.492 108.125 3.319 -8.618 107.471 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 -0.000129144 0.000208627 0.000180635 2 1 -0.000018980 -0.000040772 0.000019025 3 6 0.000021887 0.000026773 0.000038471 4 6 -0.000023447 0.000089263 0.000028307 5 6 0.000091049 -0.000095006 -0.000186744 6 6 0.000145343 -0.000167484 -0.000049452 7 6 0.000005881 0.000001121 0.000040261 8 1 0.000034660 -0.000036991 -0.000005564 9 1 -0.000002681 0.000005063 0.000011041 10 6 -0.000010977 -0.000060919 -0.000035088 11 1 -0.000004768 0.000016604 -0.000019614 12 1 -0.000018275 -0.000040769 -0.000011289 13 1 -0.000003272 -0.000005839 -0.000006010 14 1 -0.000077446 0.000068232 0.000045714 15 1 0.000000697 -0.000031069 -0.000020588 16 1 -0.000038542 0.000022578 -0.000066368 17 1 0.000006952 -0.000005856 0.000011740 18 1 0.000007575 0.000016911 0.000009386 19 1 -0.000002936 0.000010805 0.000014221 20 1 0.000016423 0.000018729 0.000001918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208627 RMS 0.000063969 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000062( 1) 3 C 1 0.000039( 2) 2 0.000219( 20) 4 C 3 0.000123( 3) 2 -0.000273( 21) 1 0.000153( 38) 0 5 C 1 0.000025( 4) 4 0.000042( 22) 3 -0.000430( 39) 0 6 C 1 0.000019( 5) 5 0.000289( 23) 4 -0.001033( 40) 0 7 C 3 0.000007( 6) 4 0.000319( 24) 6 -0.000013( 41) 0 8 H 7 0.000037( 7) 3 -0.000016( 25) 6 0.000065( 42) 0 9 H 7 0.000011( 8) 3 -0.000011( 26) 6 0.000026( 43) 0 10 C 6 0.000084( 9) 1 -0.000187( 27) 2 0.000098( 44) 0 11 H 10 0.000011( 10) 6 -0.000035( 28) 9 0.000024( 45) 0 12 H 10 0.000034( 11) 6 0.000065( 29) 11 -0.000000( 46) 0 13 H 10 -0.000003( 12) 6 0.000015( 30) 11 -0.000007( 47) 0 14 H 1 0.000014( 13) 5 0.000008( 31) 6 -0.000203( 48) 0 15 H 5 0.000008( 14) 1 -0.000045( 32) 4 -0.000055( 49) 0 16 H 5 -0.000019( 15) 1 0.000033( 33) 4 -0.000153( 50) 0 17 H 4 -0.000002( 16) 3 -0.000029( 34) 5 0.000007( 51) 0 18 H 4 -0.000016( 17) 3 0.000008( 35) 5 -0.000026( 52) 0 19 H 3 -0.000006( 18) 4 0.000020( 36) 7 0.000027( 53) 0 20 H 3 0.000012( 19) 4 -0.000018( 37) 7 -0.000039( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001033038 RMS 0.000179960 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 0.0500 bohr. Integration on MW PES will use step size of 0.0645 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985982 0.312571 -0.675040 2 1 0 -0.986042 0.315533 1.341785 3 6 0 1.631151 0.315011 0.501231 4 6 0 1.413385 0.977393 -0.852328 5 6 0 -0.091886 1.384669 -1.053083 6 6 0 -0.837130 -0.440852 0.548475 7 6 0 0.684521 -0.856182 0.722454 8 1 0 0.886468 -1.665149 0.017117 9 1 0 0.774084 -1.265303 1.728448 10 6 0 -1.813779 -1.599272 0.731692 11 1 0 -2.847694 -1.257630 0.667287 12 1 0 -1.652952 -2.366033 -0.028189 13 1 0 -1.668033 -2.056394 1.710279 14 1 0 -1.790766 0.042498 -1.359203 15 1 0 -0.298815 1.754889 -2.054080 16 1 0 -0.289305 2.204844 -0.341250 17 1 0 2.009534 1.882228 -0.963159 18 1 0 1.685297 0.301288 -1.664987 19 1 0 2.660483 -0.051242 0.554767 20 1 0 1.514414 1.049115 1.303239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.016827 0.000000 3 C 2.869320 2.748860 0.000000 4 C 2.496073 3.318048 1.522595 0.000000 5 C 1.446277 2.770913 2.555175 1.572265 0.000000 6 C 1.444573 1.106180 2.581854 3.006408 2.540257 7 C 2.471750 2.132433 1.522084 2.524516 2.962559 8 H 2.810075 3.030535 2.170242 2.831361 3.376965 9 H 3.371093 2.397206 2.176698 3.478332 3.938168 10 C 2.513819 2.173440 3.947801 4.422998 3.879980 11 H 2.780889 2.528940 4.749824 5.045925 4.187588 12 H 2.835169 3.084217 4.272424 4.610870 4.189881 13 H 3.430297 2.495384 4.239100 5.026526 4.686291 14 H 1.090274 2.831513 3.904484 3.376024 2.186624 15 H 2.110505 3.751789 3.511073 2.231667 1.087142 16 H 2.043887 2.624414 2.823012 2.160322 1.103797 17 H 3.394105 4.091549 2.178022 1.089221 2.161392 18 H 2.848834 4.022056 2.166938 1.091545 2.169452 19 H 3.865422 3.748475 1.093861 2.143189 3.496078 20 H 3.272318 2.606129 1.093505 2.159125 2.871420 6 7 8 9 10 6 C 0.000000 7 C 1.586881 0.000000 8 H 2.179916 1.092113 0.000000 9 H 2.160571 1.089690 1.761011 0.000000 10 C 1.526221 2.606487 2.793974 2.793224 0.000000 11 H 2.173387 3.555383 3.812186 3.774043 1.090801 12 H 2.168970 2.882168 2.634757 3.191847 1.091424 13 H 2.156424 2.819719 3.089554 2.567118 1.089879 14 H 2.186844 3.356780 3.460910 4.221657 2.658530 15 H 3.447369 3.936214 4.170301 4.957841 4.615846 16 H 2.844544 3.383739 4.060507 4.178082 4.236335 17 H 3.973063 3.477907 3.847869 4.321809 5.441607 18 H 3.436980 2.835695 2.708224 3.847066 4.647552 19 H 3.519252 2.140205 2.457823 2.531792 4.737798 20 H 2.884342 2.157821 3.068494 2.466865 4.291561 11 12 13 14 15 11 H 0.000000 12 H 1.771907 0.000000 13 H 1.765632 1.765892 0.000000 14 H 2.629467 2.755288 3.720502 0.000000 15 H 4.793526 4.787475 5.529108 2.375090 0.000000 16 H 4.421678 4.780216 4.926238 2.822473 1.770970 17 H 6.009137 5.686448 6.015356 4.240723 2.556326 18 H 5.330829 4.575764 5.309982 3.499070 2.490191 19 H 5.639863 4.929890 4.908350 4.846204 4.338852 20 H 4.975289 4.844393 4.465181 4.361891 3.880400 16 17 18 19 20 16 H 0.000000 17 H 2.403229 0.000000 18 H 3.045466 1.759848 0.000000 19 H 3.820212 2.542860 2.450015 0.000000 20 H 2.700640 2.464909 3.065748 1.756266 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3779866 2.1924507 1.5937975 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.0926281115 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.985982 0.312571 -0.675040 2 H 2 1.4430 1.100 -0.986042 0.315533 1.341785 3 C 3 1.9255 1.100 1.631151 0.315011 0.501231 4 C 4 1.9255 1.100 1.413385 0.977393 -0.852328 5 C 5 1.9255 1.100 -0.091886 1.384669 -1.053083 6 C 6 1.9255 1.100 -0.837130 -0.440852 0.548475 7 C 7 1.9255 1.100 0.684521 -0.856182 0.722454 8 H 8 1.4430 1.100 0.886468 -1.665149 0.017117 9 H 9 1.4430 1.100 0.774084 -1.265303 1.728448 10 C 10 1.9255 1.100 -1.813779 -1.599272 0.731692 11 H 11 1.4430 1.100 -2.847694 -1.257630 0.667287 12 H 12 1.4430 1.100 -1.652952 -2.366033 -0.028189 13 H 13 1.4430 1.100 -1.668033 -2.056394 1.710279 14 H 14 1.4430 1.100 -1.790766 0.042498 -1.359203 15 H 15 1.4430 1.100 -0.298815 1.754889 -2.054080 16 H 16 1.4430 1.100 -0.289305 2.204844 -0.341250 17 H 17 1.4430 1.100 2.009534 1.882228 -0.963159 18 H 18 1.4430 1.100 1.685297 0.301288 -1.664987 19 H 19 1.4430 1.100 2.660483 -0.051242 0.554767 20 H 20 1.4430 1.100 1.514414 1.049115 1.303239 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.52D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -1.867721 0.595348 -1.272300 Rot= 1.000000 0.000013 0.000041 -0.000027 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5846448. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1388. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1008 207. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1388. Iteration 1 A^-1*A deviation from orthogonality is 3.87D-15 for 1274 1252. Error on total polarization charges = 0.00967 SCF Done: E(RB3LYP) = -274.431253118 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.83763658D+02 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 0.000053219 -0.000048417 -0.000036749 2 1 -0.000007380 -0.000038306 0.000033733 3 6 0.000003530 0.000001679 -0.000004974 4 6 -0.000032643 0.000021107 -0.000009064 5 6 -0.000082077 0.000112662 0.000028490 6 6 -0.000032366 0.000019174 0.000066442 7 6 0.000020502 -0.000017134 -0.000062948 8 1 0.000029333 -0.000034777 -0.000018278 9 1 -0.000014566 -0.000001236 0.000001978 10 6 -0.000029324 -0.000008790 0.000022815 11 1 -0.000007025 0.000014423 -0.000011042 12 1 -0.000016329 -0.000028701 -0.000010519 13 1 -0.000000237 -0.000006766 -0.000004880 14 1 0.000123416 -0.000020372 0.000032399 15 1 0.000000570 -0.000003344 -0.000003376 16 1 -0.000017604 0.000016150 -0.000035403 17 1 0.000000014 -0.000008042 0.000000484 18 1 -0.000004126 0.000009789 0.000005659 19 1 -0.000005050 0.000005407 0.000006237 20 1 0.000018143 0.000015494 -0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123416 RMS 0.000033345 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000059( 1) 3 C 1 -0.000005( 2) 2 -0.000122( 20) 4 C 3 -0.000034( 3) 2 -0.000176( 21) 1 0.000316( 38) 0 5 C 1 0.000036( 4) 4 0.000118( 22) 3 0.000081( 39) 0 6 C 1 0.000038( 5) 5 0.000416( 23) 4 0.000267( 40) 0 7 C 3 0.000007( 6) 4 -0.000088( 24) 6 0.000183( 41) 0 8 H 7 0.000043( 7) 3 -0.000021( 25) 6 0.000041( 42) 0 9 H 7 0.000001( 8) 3 0.000022( 26) 6 0.000018( 43) 0 10 C 6 0.000056( 9) 1 -0.000069( 27) 2 -0.000089( 44) 0 11 H 10 0.000012( 10) 6 -0.000027( 28) 9 -0.000003( 45) 0 12 H 10 0.000025( 11) 6 0.000049( 29) 11 -0.000007( 46) 0 13 H 10 -0.000002( 12) 6 0.000011( 30) 11 -0.000012( 47) 0 14 H 1 -0.000108( 13) 5 -0.000004( 31) 6 0.000129( 48) 0 15 H 5 0.000002( 14) 1 -0.000004( 32) 4 -0.000007( 49) 0 16 H 5 -0.000007( 15) 1 0.000027( 33) 4 -0.000081( 50) 0 17 H 4 -0.000007( 16) 3 -0.000003( 34) 5 0.000008( 51) 0 18 H 4 -0.000011( 17) 3 0.000008( 35) 5 0.000001( 52) 0 19 H 3 -0.000006( 18) 4 0.000010( 36) 7 0.000011( 53) 0 20 H 3 0.000008( 19) 4 -0.000017( 37) 7 -0.000041( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000416392 RMS 0.000098359 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 100 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06447 NET REACTION COORDINATE UP TO THIS POINT = 0.06447 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983235 0.309957 -0.676362 2 1 0 -0.983255 0.314559 1.345594 3 6 0 1.630850 0.315054 0.500848 4 6 0 1.413088 0.977420 -0.852423 5 6 0 -0.093840 1.387007 -1.051276 6 6 0 -0.838752 -0.439308 0.550164 7 6 0 0.685088 -0.856593 0.721169 8 1 0 0.886344 -1.664834 0.014845 9 1 0 0.773439 -1.266644 1.726909 10 6 0 -1.814141 -1.599004 0.731962 11 1 0 -2.848231 -1.257799 0.667993 12 1 0 -1.653170 -2.364995 -0.028765 13 1 0 -1.668215 -2.057240 1.710017 14 1 0 -1.775903 0.026888 -1.369731 15 1 0 -0.299450 1.756728 -2.052600 16 1 0 -0.287153 2.206002 -0.337987 17 1 0 2.008488 1.882654 -0.963877 18 1 0 1.683737 0.301418 -1.665459 19 1 0 2.660328 -0.051147 0.553866 20 1 0 1.514251 1.048823 1.303136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.021961 0.000000 3 C 2.866931 2.747207 0.000000 4 C 2.493766 3.318603 1.522331 0.000000 5 C 1.446244 2.772398 2.555920 1.574210 0.000000 6 C 1.444520 1.105399 2.582718 3.007516 2.540656 7 C 2.469258 2.131871 1.521764 2.523842 2.963449 8 H 2.805867 3.030559 2.170356 2.830392 3.378033 9 H 3.368573 2.394071 2.177188 3.478208 3.938572 10 C 2.513546 2.174543 3.947784 4.423035 3.880159 11 H 2.782688 2.531716 4.750155 5.046455 4.187786 12 H 2.832589 3.085070 4.271761 4.609998 4.189815 13 H 3.430397 2.495477 4.239541 5.026897 4.686815 14 H 1.090509 2.843244 3.897188 3.367608 2.186475 15 H 2.110626 3.754353 3.510638 2.231711 1.087023 16 H 2.047930 2.626131 2.821004 2.159833 1.103134 17 H 3.392116 4.091834 2.178394 1.089207 2.161732 18 H 2.844491 4.022370 2.166995 1.091447 2.171521 19 H 3.862565 3.746502 1.093955 2.142710 3.497171 20 H 3.271356 2.603552 1.093470 2.159112 2.871164 6 7 8 9 10 6 C 0.000000 7 C 1.589170 0.000000 8 H 2.182759 1.092086 0.000000 9 H 2.160642 1.089707 1.761382 0.000000 10 C 1.526213 2.607189 2.794854 2.792123 0.000000 11 H 2.172973 3.556422 3.813047 3.773311 1.090805 12 H 2.169494 2.881862 2.634626 3.190172 1.091494 13 H 2.156611 2.820889 3.090852 2.566516 1.089893 14 H 2.186684 3.347967 3.444783 4.214446 2.657462 15 H 3.447869 3.936059 4.169835 4.957475 4.616169 16 H 2.844423 3.383276 4.060167 4.177071 4.237282 17 H 3.973739 3.477678 3.847307 4.322471 5.441535 18 H 3.438112 2.834481 2.706548 3.846508 4.646975 19 H 3.520547 2.139698 2.457957 2.532551 4.737980 20 H 2.884116 2.157963 3.068858 2.467746 4.291319 11 12 13 14 15 11 H 0.000000 12 H 1.771870 0.000000 13 H 1.765604 1.765872 0.000000 14 H 2.636783 2.744878 3.720220 0.000000 15 H 4.794296 4.787177 5.529662 2.374567 0.000000 16 H 4.423690 4.780757 4.927159 2.833621 1.772539 17 H 6.009422 5.685481 6.015864 4.234407 2.554947 18 H 5.330561 4.574218 5.309679 3.483092 2.490148 19 H 5.640324 4.929464 4.908909 4.835955 4.338475 20 H 4.975455 4.843621 4.465565 4.360468 3.879640 16 17 18 19 20 16 H 0.000000 17 H 2.401303 0.000000 18 H 3.045329 1.760110 0.000000 19 H 3.818084 2.543231 2.450191 0.000000 20 H 2.697667 2.465541 3.065924 1.756368 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3789576 2.1918098 1.5943459 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.0830074574 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.983235 0.309957 -0.676362 2 H 2 1.4430 1.100 -0.983255 0.314559 1.345594 3 C 3 1.9255 1.100 1.630850 0.315054 0.500848 4 C 4 1.9255 1.100 1.413088 0.977420 -0.852423 5 C 5 1.9255 1.100 -0.093840 1.387007 -1.051276 6 C 6 1.9255 1.100 -0.838752 -0.439308 0.550164 7 C 7 1.9255 1.100 0.685088 -0.856593 0.721169 8 H 8 1.4430 1.100 0.886344 -1.664834 0.014845 9 H 9 1.4430 1.100 0.773439 -1.266644 1.726909 10 C 10 1.9255 1.100 -1.814141 -1.599004 0.731962 11 H 11 1.4430 1.100 -2.848231 -1.257799 0.667993 12 H 12 1.4430 1.100 -1.653170 -2.364995 -0.028765 13 H 13 1.4430 1.100 -1.668215 -2.057240 1.710017 14 H 14 1.4430 1.100 -1.775903 0.026888 -1.369731 15 H 15 1.4430 1.100 -0.299450 1.756728 -2.052600 16 H 16 1.4430 1.100 -0.287153 2.206002 -0.337987 17 H 17 1.4430 1.100 2.008488 1.882654 -0.963877 18 H 18 1.4430 1.100 1.683737 0.301418 -1.665459 19 H 19 1.4430 1.100 2.660328 -0.051147 0.553866 20 H 20 1.4430 1.100 1.514251 1.048823 1.303136 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.51D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000245 -0.000241 -0.000137 Rot= 1.000000 -0.000045 0.000046 -0.000112 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5880000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1391. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1399 920. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1391. Iteration 1 A^-1*A deviation from orthogonality is 4.14D-15 for 1293 1255. Error on total polarization charges = 0.00967 SCF Done: E(RB3LYP) = -274.431265991 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.85439468D+02 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 0.000191428 -0.000358636 -0.000297015 2 1 0.000009400 0.000004194 0.000012389 3 6 -0.000033764 -0.000003664 -0.000045374 4 6 -0.000028836 -0.000040516 -0.000031101 5 6 -0.000249997 0.000247865 0.000264266 6 6 -0.000218827 0.000213579 0.000147055 7 6 0.000039993 -0.000029586 -0.000163265 8 1 -0.000006630 0.000002629 -0.000017395 9 1 -0.000016824 -0.000011164 -0.000013437 10 6 -0.000006463 0.000030374 0.000056630 11 1 -0.000004840 0.000003386 0.000010430 12 1 -0.000000907 0.000020317 0.000002179 13 1 -0.000000221 0.000000800 0.000001292 14 1 0.000321898 -0.000082738 0.000053093 15 1 0.000004149 0.000032379 0.000016246 16 1 0.000019960 -0.000005055 0.000033794 17 1 -0.000008845 -0.000002031 -0.000012520 18 1 -0.000009403 -0.000009072 -0.000005177 19 1 -0.000002566 -0.000007350 -0.000008561 20 1 0.000001294 -0.000005713 -0.000003530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358636 RMS 0.000109613 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000001( 1) 3 C 1 -0.000087( 2) 2 -0.000288( 20) 4 C 3 -0.000157( 3) 2 0.000040( 21) 1 0.000606( 38) 0 5 C 1 -0.000015( 4) 4 0.000232( 22) 3 0.000482( 39) 0 6 C 1 0.000039( 5) 5 0.000175( 23) 4 0.001424( 40) 0 7 C 3 -0.000009( 6) 4 -0.000595( 24) 6 0.000349( 41) 0 8 H 7 0.000008( 7) 3 -0.000007( 25) 6 -0.000032( 42) 0 9 H 7 -0.000014( 8) 3 0.000050( 26) 6 -0.000012( 43) 0 10 C 6 -0.000025( 9) 1 0.000121( 27) 2 -0.000181( 44) 0 11 H 10 0.000005( 10) 6 -0.000000( 28) 9 -0.000035( 45) 0 12 H 10 -0.000016( 11) 6 -0.000020( 29) 11 -0.000017( 46) 0 13 H 10 0.000001( 12) 6 -0.000001( 30) 11 0.000002( 47) 0 14 H 1 -0.000254( 13) 5 -0.000009( 31) 6 0.000399( 48) 0 15 H 5 -0.000005( 14) 1 0.000053( 32) 4 0.000048( 49) 0 16 H 5 0.000014( 15) 1 -0.000009( 33) 4 0.000074( 50) 0 17 H 4 -0.000005( 16) 3 0.000030( 34) 5 -0.000001( 51) 0 18 H 4 0.000007( 17) 3 -0.000001( 35) 5 0.000023( 52) 0 19 H 3 -0.000000( 18) 4 -0.000010( 36) 7 -0.000020( 53) 0 20 H 3 -0.000007( 19) 4 0.000004( 37) 7 -0.000000( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001424451 RMS 0.000258109 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 100 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06313 NET REACTION COORDINATE UP TO THIS POINT = 0.12760 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980484 0.307243 -0.678079 2 1 0 -0.981063 0.314794 1.348183 3 6 0 1.630585 0.314924 0.500416 4 6 0 1.412910 0.976980 -0.852680 5 6 0 -0.095676 1.389260 -1.049096 6 6 0 -0.840556 -0.437460 0.551544 7 6 0 0.685317 -0.856779 0.719986 8 1 0 0.885560 -1.664421 0.012813 9 1 0 0.772263 -1.267691 1.725510 10 6 0 -1.814299 -1.598520 0.732501 11 1 0 -2.848696 -1.258148 0.669083 12 1 0 -1.652944 -2.363773 -0.028887 13 1 0 -1.667911 -2.057433 1.710181 14 1 0 -1.760759 0.011765 -1.380253 15 1 0 -0.299870 1.759766 -2.050293 16 1 0 -0.284343 2.206175 -0.333191 17 1 0 2.007617 1.882539 -0.965126 18 1 0 1.682041 0.300786 -1.665964 19 1 0 2.660074 -0.051638 0.552908 20 1 0 1.514263 1.048429 1.302904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.026276 0.000000 3 C 2.864715 2.745800 0.000000 4 C 2.491459 3.318644 1.522028 0.000000 5 C 1.446133 2.772244 2.556397 1.576194 0.000000 6 C 1.444345 1.104655 2.583648 3.008420 2.540433 7 C 2.466663 2.131675 1.521392 2.522963 2.963831 8 H 2.801234 3.030641 2.170398 2.829165 3.378675 9 H 3.365974 2.391817 2.177669 3.477936 3.938419 10 C 2.513348 2.175803 3.947450 4.422768 3.880024 11 H 2.784871 2.534438 4.750470 5.047063 4.188081 12 H 2.829837 3.085849 4.270496 4.608549 4.189411 13 H 3.430457 2.496050 4.239303 5.026667 4.686707 14 H 1.090497 2.853789 3.889734 3.358890 2.186242 15 H 2.110931 3.755210 3.510034 2.231736 1.086906 16 H 2.051708 2.624835 2.817567 2.159041 1.102482 17 H 3.390088 4.091629 2.178849 1.089200 2.161993 18 H 2.839894 4.022114 2.167037 1.091375 2.173840 19 H 3.859765 3.744945 1.094061 2.142230 3.498108 20 H 3.270690 2.601331 1.093411 2.159148 2.870536 6 7 8 9 10 6 C 0.000000 7 C 1.591380 0.000000 8 H 2.185210 1.092006 0.000000 9 H 2.160710 1.089718 1.761693 0.000000 10 C 1.526101 2.607377 2.794912 2.790308 0.000000 11 H 2.172549 3.557096 3.813189 3.771932 1.090803 12 H 2.169690 2.880851 2.633407 3.187621 1.091494 13 H 2.156681 2.821300 3.091234 2.564835 1.089902 14 H 2.186416 3.338961 3.428299 4.207014 2.656994 15 H 3.448143 3.935905 4.169737 4.956980 4.616873 16 H 2.842698 3.380993 4.058313 4.174017 4.237001 17 H 3.974263 3.477347 3.846596 4.323143 5.441209 18 H 3.438873 2.833051 2.704573 3.845766 4.645901 19 H 3.521827 2.139120 2.457981 2.533300 4.737627 20 H 2.884022 2.157954 3.069065 2.468517 4.290807 11 12 13 14 15 11 H 0.000000 12 H 1.771832 0.000000 13 H 1.765501 1.765905 0.000000 14 H 2.645007 2.735141 3.720347 0.000000 15 H 4.795760 4.787531 5.530253 2.374585 0.000000 16 H 4.425155 4.780177 4.926255 2.844570 1.774249 17 H 6.009852 5.683960 6.015825 4.227621 2.552872 18 H 5.330131 4.571873 5.308647 3.466704 2.490844 19 H 5.640541 4.928141 4.908559 4.825442 4.338099 20 H 4.975685 4.842312 4.465254 4.358873 3.878274 16 17 18 19 20 16 H 0.000000 17 H 2.399408 0.000000 18 H 3.045235 1.760430 0.000000 19 H 3.814772 2.543849 2.450336 0.000000 20 H 2.692985 2.466393 3.066153 1.756565 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3805082 2.1914685 1.5951596 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.0926987756 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.980484 0.307243 -0.678079 2 H 2 1.4430 1.100 -0.981063 0.314794 1.348183 3 C 3 1.9255 1.100 1.630585 0.314924 0.500416 4 C 4 1.9255 1.100 1.412910 0.976980 -0.852680 5 C 5 1.9255 1.100 -0.095676 1.389260 -1.049096 6 C 6 1.9255 1.100 -0.840556 -0.437460 0.551544 7 C 7 1.9255 1.100 0.685317 -0.856779 0.719986 8 H 8 1.4430 1.100 0.885560 -1.664421 0.012813 9 H 9 1.4430 1.100 0.772263 -1.267691 1.725510 10 C 10 1.9255 1.100 -1.814299 -1.598520 0.732501 11 H 11 1.4430 1.100 -2.848696 -1.258148 0.669083 12 H 12 1.4430 1.100 -1.652944 -2.363773 -0.028887 13 H 13 1.4430 1.100 -1.667911 -2.057433 1.710181 14 H 14 1.4430 1.100 -1.760759 0.011765 -1.380253 15 H 15 1.4430 1.100 -0.299870 1.759766 -2.050293 16 H 16 1.4430 1.100 -0.284343 2.206175 -0.333191 17 H 17 1.4430 1.100 2.007617 1.882539 -0.965126 18 H 18 1.4430 1.100 1.682041 0.300786 -1.665964 19 H 19 1.4430 1.100 2.660074 -0.051638 0.552908 20 H 20 1.4430 1.100 1.514263 1.048429 1.302904 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.51D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000255 -0.000226 -0.000103 Rot= 1.000000 -0.000015 0.000040 -0.000056 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5863212. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1385. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1008 208. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 1385. Iteration 1 A^-1*A deviation from orthogonality is 4.34D-15 for 1273 1253. Error on total polarization charges = 0.00966 SCF Done: E(RB3LYP) = -274.431294743 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.86961595D+02 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 0.000453798 -0.000575998 -0.000455131 2 1 0.000022595 0.000007054 0.000034345 3 6 -0.000049835 -0.000037162 -0.000091154 4 6 -0.000035998 -0.000115756 -0.000072054 5 6 -0.000391463 0.000449328 0.000471009 6 6 -0.000380332 0.000389861 0.000252141 7 6 0.000039606 -0.000044957 -0.000250865 8 1 -0.000010370 0.000006644 -0.000031253 9 1 -0.000024116 -0.000016305 -0.000023083 10 6 -0.000034095 0.000095377 0.000122190 11 1 -0.000005209 -0.000005668 0.000016525 12 1 0.000005268 0.000024800 0.000001798 13 1 0.000006048 -0.000002510 0.000003069 14 1 0.000414256 -0.000191654 -0.000027497 15 1 -0.000002004 0.000057711 0.000036738 16 1 0.000037615 -0.000011462 0.000065476 17 1 -0.000017118 -0.000001875 -0.000022492 18 1 -0.000024413 -0.000012321 -0.000008125 19 1 -0.000004879 -0.000008403 -0.000016158 20 1 0.000000649 -0.000006704 -0.000005478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575998 RMS 0.000184064 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000007( 1) 3 C 1 -0.000148( 2) 2 -0.000582( 20) 4 C 3 -0.000296( 3) 2 0.000119( 21) 1 0.000725( 38) 0 5 C 1 0.000004( 4) 4 0.000320( 22) 3 0.000957( 39) 0 6 C 1 0.000062( 5) 5 0.000243( 23) 4 0.002638( 40) 0 7 C 3 -0.000006( 6) 4 -0.000970( 24) 6 0.000515( 41) 0 8 H 7 0.000013( 7) 3 -0.000018( 25) 6 -0.000057( 42) 0 9 H 7 -0.000024( 8) 3 0.000073( 26) 6 -0.000021( 43) 0 10 C 6 -0.000050( 9) 1 0.000265( 27) 2 -0.000356( 44) 0 11 H 10 0.000002( 10) 6 0.000020( 28) 9 -0.000051( 45) 0 12 H 10 -0.000018( 11) 6 -0.000034( 29) 11 -0.000013( 46) 0 13 H 10 0.000005( 12) 6 -0.000007( 30) 11 -0.000009( 47) 0 14 H 1 -0.000248( 13) 5 -0.000012( 31) 6 0.000696( 48) 0 15 H 5 -0.000014( 14) 1 0.000082( 32) 4 0.000103( 49) 0 16 H 5 0.000027( 15) 1 -0.000020( 33) 4 0.000143( 50) 0 17 H 4 -0.000009( 16) 3 0.000055( 34) 5 -0.000006( 51) 0 18 H 4 0.000008( 17) 3 0.000006( 35) 5 0.000053( 52) 0 19 H 3 -0.000003( 18) 4 -0.000023( 36) 7 -0.000029( 53) 0 20 H 3 -0.000009( 19) 4 0.000002( 37) 7 0.000001( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002638012 RMS 0.000452191 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 100 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06431 NET REACTION COORDINATE UP TO THIS POINT = 0.19191 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977653 0.304565 -0.679814 2 1 0 -0.979080 0.315160 1.350635 3 6 0 1.630328 0.314736 0.499950 4 6 0 1.412738 0.976428 -0.853005 5 6 0 -0.097480 1.391520 -1.046861 6 6 0 -0.842394 -0.435554 0.552877 7 6 0 0.685477 -0.856956 0.718830 8 1 0 0.884733 -1.664041 0.010864 9 1 0 0.770986 -1.268667 1.724162 10 6 0 -1.814466 -1.597995 0.733092 11 1 0 -2.849189 -1.258574 0.670137 12 1 0 -1.652613 -2.362570 -0.028873 13 1 0 -1.667557 -2.057509 1.710423 14 1 0 -1.745443 -0.003101 -1.390482 15 1 0 -0.300275 1.762945 -2.047883 16 1 0 -0.281620 2.206250 -0.328310 17 1 0 2.006748 1.882313 -0.966481 18 1 0 1.680292 0.300031 -1.666536 19 1 0 2.659819 -0.052186 0.551947 20 1 0 1.514288 1.048047 1.302581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.030477 0.000000 3 C 2.862432 2.744572 0.000000 4 C 2.489049 3.318749 1.521732 0.000000 5 C 1.445994 2.771958 2.556836 1.578176 0.000000 6 C 1.444161 1.103935 2.584587 3.009288 2.540129 7 C 2.464008 2.131615 1.521024 2.522076 2.964174 8 H 2.796592 3.030845 2.170409 2.827921 3.379346 9 H 3.363317 2.389720 2.178148 3.477655 3.938197 10 C 2.513224 2.177015 3.947088 4.422466 3.879881 11 H 2.787188 2.537130 4.750826 5.047694 4.188434 12 H 2.827172 3.086572 4.269113 4.607003 4.189025 13 H 3.430539 2.496599 4.238967 5.026346 4.686529 14 H 1.090509 2.863970 3.882086 3.349995 2.186053 15 H 2.111238 3.755900 3.509415 2.231761 1.086798 16 H 2.055340 2.623267 2.814141 2.158383 1.101820 17 H 3.387937 4.091474 2.179314 1.089198 2.162202 18 H 2.835192 4.021915 2.167112 1.091297 2.176193 19 H 3.856905 3.743585 1.094160 2.141762 3.499024 20 H 3.269928 2.599291 1.093356 2.159165 2.869782 6 7 8 9 10 6 C 0.000000 7 C 1.593583 0.000000 8 H 2.187675 1.091927 0.000000 9 H 2.160782 1.089730 1.762001 0.000000 10 C 1.525998 2.607500 2.794933 2.788412 0.000000 11 H 2.172174 3.557742 3.813295 3.770509 1.090789 12 H 2.169857 2.879686 2.632042 3.184899 1.091495 13 H 2.156744 2.821587 3.091521 2.562997 1.089913 14 H 2.186129 3.329810 3.411791 4.199414 2.656693 15 H 3.448369 3.935770 4.169762 4.956470 4.617631 16 H 2.840790 3.378611 4.056424 4.170812 4.236564 17 H 3.974741 3.477014 3.845874 4.323811 5.440843 18 H 3.439596 2.831651 2.702622 3.845059 4.644788 19 H 3.523133 2.138582 2.458004 2.534089 4.737254 20 H 2.883935 2.157946 3.069250 2.469290 4.290276 11 12 13 14 15 11 H 0.000000 12 H 1.771784 0.000000 13 H 1.765431 1.765910 0.000000 14 H 2.653416 2.725746 3.720520 0.000000 15 H 4.797309 4.788016 5.530840 2.374786 0.000000 16 H 4.426547 4.779477 4.925129 2.855209 1.775894 17 H 6.010310 5.682347 6.015690 4.220605 2.550694 18 H 5.329680 4.569424 5.307536 3.450182 2.491623 19 H 5.640790 4.926692 4.908113 4.814746 4.337738 20 H 4.975985 4.840903 4.464857 4.356989 3.876768 16 17 18 19 20 16 H 0.000000 17 H 2.397671 0.000000 18 H 3.045261 1.760757 0.000000 19 H 3.811489 2.544486 2.450550 0.000000 20 H 2.688220 2.467217 3.066389 1.756760 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3821309 2.1911508 1.5960131 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.1045087055 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.977653 0.304565 -0.679814 2 H 2 1.4430 1.100 -0.979080 0.315160 1.350635 3 C 3 1.9255 1.100 1.630328 0.314736 0.499950 4 C 4 1.9255 1.100 1.412738 0.976428 -0.853005 5 C 5 1.9255 1.100 -0.097480 1.391520 -1.046861 6 C 6 1.9255 1.100 -0.842394 -0.435554 0.552877 7 C 7 1.9255 1.100 0.685477 -0.856956 0.718830 8 H 8 1.4430 1.100 0.884733 -1.664041 0.010864 9 H 9 1.4430 1.100 0.770986 -1.268667 1.724162 10 C 10 1.9255 1.100 -1.814466 -1.597995 0.733092 11 H 11 1.4430 1.100 -2.849189 -1.258574 0.670137 12 H 12 1.4430 1.100 -1.652613 -2.362570 -0.028873 13 H 13 1.4430 1.100 -1.667557 -2.057509 1.710423 14 H 14 1.4430 1.100 -1.745443 -0.003101 -1.390482 15 H 15 1.4430 1.100 -0.300275 1.762945 -2.047883 16 H 16 1.4430 1.100 -0.281620 2.206250 -0.328310 17 H 17 1.4430 1.100 2.006748 1.882313 -0.966481 18 H 18 1.4430 1.100 1.680292 0.300031 -1.666536 19 H 19 1.4430 1.100 2.659819 -0.052186 0.551947 20 H 20 1.4430 1.100 1.514288 1.048047 1.302581 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.51D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000253 -0.000222 -0.000097 Rot= 1.000000 -0.000009 0.000036 -0.000043 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5880000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1400. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1375 935. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1400. Iteration 1 A^-1*A deviation from orthogonality is 5.91D-15 for 968 956. Error on total polarization charges = 0.00965 SCF Done: E(RB3LYP) = -274.431338901 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.87675537D+02 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 0.000699287 -0.000787442 -0.000593809 2 1 0.000033025 0.000012022 0.000048768 3 6 -0.000069398 -0.000061591 -0.000136956 4 6 -0.000052916 -0.000175699 -0.000109715 5 6 -0.000530424 0.000633205 0.000657098 6 6 -0.000532203 0.000547701 0.000354150 7 6 0.000040318 -0.000056926 -0.000342796 8 1 -0.000017209 0.000008462 -0.000044013 9 1 -0.000033834 -0.000022301 -0.000031967 10 6 -0.000048954 0.000147013 0.000178869 11 1 -0.000009344 -0.000008585 0.000023068 12 1 0.000008158 0.000032098 0.000003593 13 1 0.000008203 -0.000000845 0.000006091 14 1 0.000521847 -0.000293366 -0.000091177 15 1 -0.000005061 0.000081341 0.000054390 16 1 0.000054432 -0.000008104 0.000102456 17 1 -0.000022358 -0.000005231 -0.000033582 18 1 -0.000038073 -0.000019342 -0.000012875 19 1 -0.000006844 -0.000013108 -0.000022970 20 1 0.000001350 -0.000009300 -0.000008623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787442 RMS 0.000256278 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000006( 1) 3 C 1 -0.000222( 2) 2 -0.000852( 20) 4 C 3 -0.000429( 3) 2 0.000202( 21) 1 0.000838( 38) 0 5 C 1 0.000027( 4) 4 0.000387( 22) 3 0.001419( 39) 0 6 C 1 0.000086( 5) 5 0.000339( 23) 4 0.003808( 40) 0 7 C 3 -0.000000( 6) 4 -0.001351( 24) 6 0.000654( 41) 0 8 H 7 0.000019( 7) 3 -0.000020( 25) 6 -0.000083( 42) 0 9 H 7 -0.000032( 8) 3 0.000101( 26) 6 -0.000024( 43) 0 10 C 6 -0.000076( 9) 1 0.000394( 27) 2 -0.000538( 44) 0 11 H 10 0.000005( 10) 6 0.000030( 28) 9 -0.000062( 45) 0 12 H 10 -0.000024( 11) 6 -0.000046( 29) 11 -0.000014( 46) 0 13 H 10 0.000007( 12) 6 -0.000014( 30) 11 -0.000007( 47) 0 14 H 1 -0.000265( 13) 5 -0.000013( 31) 6 0.000986( 48) 0 15 H 5 -0.000021( 14) 1 0.000112( 32) 4 0.000150( 49) 0 16 H 5 0.000050( 15) 1 -0.000027( 33) 4 0.000210( 50) 0 17 H 4 -0.000013( 16) 3 0.000079( 34) 5 -0.000002( 51) 0 18 H 4 0.000012( 17) 3 0.000009( 35) 5 0.000082( 52) 0 19 H 3 -0.000003( 18) 4 -0.000032( 36) 7 -0.000044( 53) 0 20 H 3 -0.000013( 19) 4 0.000002( 37) 7 0.000000( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003808188 RMS 0.000643531 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 100 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06438 NET REACTION COORDINATE UP TO THIS POINT = 0.25629 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974748 0.301907 -0.681525 2 1 0 -0.977281 0.315620 1.352956 3 6 0 1.630071 0.314524 0.499463 4 6 0 1.412551 0.975826 -0.853370 5 6 0 -0.099275 1.393779 -1.044601 6 6 0 -0.844238 -0.433637 0.554179 7 6 0 0.685596 -0.857127 0.717674 8 1 0 0.883875 -1.663682 0.008948 9 1 0 0.769642 -1.269616 1.722825 10 6 0 -1.814641 -1.597448 0.733708 11 1 0 -2.849688 -1.258990 0.671150 12 1 0 -1.652256 -2.361387 -0.028776 13 1 0 -1.667222 -2.057487 1.710726 14 1 0 -1.729894 -0.017824 -1.400376 15 1 0 -0.300668 1.766176 -2.045440 16 1 0 -0.279007 2.206303 -0.323431 17 1 0 2.005882 1.882023 -0.967917 18 1 0 1.678500 0.299199 -1.667134 19 1 0 2.659556 -0.052771 0.550973 20 1 0 1.514326 1.047667 1.302215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.034528 0.000000 3 C 2.860065 2.743490 0.000000 4 C 2.486543 3.318893 1.521444 0.000000 5 C 1.445843 2.771570 2.557257 1.580150 0.000000 6 C 1.443960 1.103237 2.585526 3.010129 2.539786 7 C 2.461272 2.131685 1.520663 2.521183 2.964492 8 H 2.791912 3.031154 2.170417 2.826676 3.380032 9 H 3.360577 2.387785 2.178636 3.477373 3.937935 10 C 2.513136 2.178180 3.946714 4.422141 3.879729 11 H 2.789539 2.539717 4.751176 5.048292 4.188765 12 H 2.824576 3.087254 4.267693 4.605431 4.188665 13 H 3.430615 2.497129 4.238601 5.025991 4.686311 14 H 1.090514 2.873752 3.874172 3.340886 2.185889 15 H 2.111571 3.756463 3.508786 2.231771 1.086701 16 H 2.058886 2.621554 2.810794 2.157841 1.101174 17 H 3.385697 4.091373 2.179791 1.089199 2.162395 18 H 2.830399 4.021739 2.167192 1.091222 2.178563 19 H 3.853960 3.742388 1.094256 2.141311 3.499930 20 H 3.269078 2.597417 1.093301 2.159182 2.868980 6 7 8 9 10 6 C 0.000000 7 C 1.595765 0.000000 8 H 2.190128 1.091851 0.000000 9 H 2.160834 1.089743 1.762303 0.000000 10 C 1.525900 2.607589 2.794934 2.786458 0.000000 11 H 2.171802 3.558356 3.813369 3.769043 1.090775 12 H 2.170012 2.878461 2.630622 3.182084 1.091492 13 H 2.156802 2.821838 3.091800 2.561093 1.089923 14 H 2.185766 3.320416 3.395119 4.191545 2.656447 15 H 3.448574 3.935637 4.169841 4.955948 4.618414 16 H 2.838832 3.376235 4.054572 4.167594 4.236064 17 H 3.975203 3.476681 3.845151 4.324489 5.440463 18 H 3.440274 2.830240 2.700663 3.844350 4.643635 19 H 3.524434 2.138058 2.458021 2.534901 4.736862 20 H 2.883859 2.157944 3.069433 2.470074 4.289739 11 12 13 14 15 11 H 0.000000 12 H 1.771729 0.000000 13 H 1.765373 1.765912 0.000000 14 H 2.661890 2.716543 3.720633 0.000000 15 H 4.798854 4.788580 5.531424 2.375173 0.000000 16 H 4.427849 4.778747 4.923905 2.865593 1.777497 17 H 6.010746 5.680712 6.015526 4.213366 2.548460 18 H 5.329166 4.566932 5.306389 3.433484 2.492437 19 H 5.641026 4.925194 4.907639 4.803775 4.337378 20 H 4.976297 4.839466 4.464428 4.354794 3.875210 16 17 18 19 20 16 H 0.000000 17 H 2.396088 0.000000 18 H 3.045393 1.761084 0.000000 19 H 3.808300 2.545141 2.450786 0.000000 20 H 2.683506 2.468051 3.066625 1.756951 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3838500 2.1908456 1.5969002 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.1184138160 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.974748 0.301907 -0.681525 2 H 2 1.4430 1.100 -0.977281 0.315620 1.352956 3 C 3 1.9255 1.100 1.630071 0.314524 0.499463 4 C 4 1.9255 1.100 1.412551 0.975826 -0.853370 5 C 5 1.9255 1.100 -0.099275 1.393779 -1.044601 6 C 6 1.9255 1.100 -0.844238 -0.433637 0.554179 7 C 7 1.9255 1.100 0.685596 -0.857127 0.717674 8 H 8 1.4430 1.100 0.883875 -1.663682 0.008948 9 H 9 1.4430 1.100 0.769642 -1.269616 1.722825 10 C 10 1.9255 1.100 -1.814641 -1.597448 0.733708 11 H 11 1.4430 1.100 -2.849688 -1.258990 0.671150 12 H 12 1.4430 1.100 -1.652256 -2.361387 -0.028776 13 H 13 1.4430 1.100 -1.667222 -2.057487 1.710726 14 H 14 1.4430 1.100 -1.729894 -0.017824 -1.400376 15 H 15 1.4430 1.100 -0.300668 1.766176 -2.045440 16 H 16 1.4430 1.100 -0.279007 2.206303 -0.323431 17 H 17 1.4430 1.100 2.005882 1.882023 -0.967917 18 H 18 1.4430 1.100 1.678500 0.299199 -1.667134 19 H 19 1.4430 1.100 2.659556 -0.052771 0.550973 20 H 20 1.4430 1.100 1.514326 1.047667 1.302215 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.50D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000250 -0.000219 -0.000093 Rot= 1.000000 -0.000005 0.000033 -0.000036 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5888403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1376. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1190 422. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1376. Iteration 1 A^-1*A deviation from orthogonality is 6.06D-15 for 1278 1257. Error on total polarization charges = 0.00964 SCF Done: E(RB3LYP) = -274.431398048 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.85480734D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=653394279. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 8.96D-02 9.73D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 3.94D-03 9.50D-03. 57 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 4.82D-05 1.06D-03. 57 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 1.35D-07 6.18D-05. 57 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 1.84D-10 1.24D-06. 32 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 1.80D-13 4.64D-08. 1 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 2.69D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 318 with 63 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 0.000944963 -0.000988116 -0.000713953 2 1 0.000040511 0.000018179 0.000062568 3 6 -0.000088988 -0.000084690 -0.000182831 4 6 -0.000074198 -0.000233955 -0.000149877 5 6 -0.000667316 0.000808789 0.000840175 6 6 -0.000676282 0.000699381 0.000449745 7 6 0.000038227 -0.000068792 -0.000434346 8 1 -0.000023785 0.000010392 -0.000056084 9 1 -0.000043500 -0.000027960 -0.000040700 10 6 -0.000065132 0.000196696 0.000233791 11 1 -0.000013419 -0.000010759 0.000028902 12 1 0.000010900 0.000038782 0.000005636 13 1 0.000009803 0.000001653 0.000009689 14 1 0.000634561 -0.000391369 -0.000154752 15 1 -0.000008050 0.000103166 0.000071222 16 1 0.000067534 -0.000006956 0.000134678 17 1 -0.000027701 -0.000008793 -0.000044797 18 1 -0.000051219 -0.000026334 -0.000017493 19 1 -0.000008796 -0.000017568 -0.000029583 20 1 0.000001888 -0.000011746 -0.000011989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988116 RMS 0.000326603 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000007( 1) 3 C 1 -0.000303( 2) 2 -0.001116( 20) 4 C 3 -0.000557( 3) 2 0.000278( 21) 1 0.000935( 38) 0 5 C 1 0.000041( 4) 4 0.000446( 22) 3 0.001877( 39) 0 6 C 1 0.000106( 5) 5 0.000446( 23) 4 0.004955( 40) 0 7 C 3 0.000007( 6) 4 -0.001726( 24) 6 0.000781( 41) 0 8 H 7 0.000024( 7) 3 -0.000022( 25) 6 -0.000108( 42) 0 9 H 7 -0.000040( 8) 3 0.000127( 26) 6 -0.000026( 43) 0 10 C 6 -0.000101( 9) 1 0.000518( 27) 2 -0.000724( 44) 0 11 H 10 0.000008( 10) 6 0.000039( 28) 9 -0.000069( 45) 0 12 H 10 -0.000030( 11) 6 -0.000056( 29) 11 -0.000014( 46) 0 13 H 10 0.000009( 12) 6 -0.000021( 30) 11 -0.000003( 47) 0 14 H 1 -0.000287( 13) 5 -0.000022( 31) 6 0.001277( 48) 0 15 H 5 -0.000029( 14) 1 0.000140( 32) 4 0.000193( 49) 0 16 H 5 0.000069( 15) 1 -0.000037( 33) 4 0.000268( 50) 0 17 H 4 -0.000018( 16) 3 0.000103( 34) 5 0.000002( 51) 0 18 H 4 0.000016( 17) 3 0.000012( 35) 5 0.000111( 52) 0 19 H 3 -0.000004( 18) 4 -0.000041( 36) 7 -0.000057( 53) 0 20 H 3 -0.000017( 19) 4 0.000001( 37) 7 0.000000( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004955422 RMS 0.000832281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 100 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06441 NET REACTION COORDINATE UP TO THIS POINT = 0.32070 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971779 0.299294 -0.683170 2 1 0 -0.975726 0.316152 1.355154 3 6 0 1.629818 0.314294 0.498957 4 6 0 1.412344 0.975193 -0.853766 5 6 0 -0.101073 1.396017 -1.042333 6 6 0 -0.846086 -0.431717 0.555447 7 6 0 0.685686 -0.857295 0.716511 8 1 0 0.883011 -1.663349 0.007067 9 1 0 0.768238 -1.270530 1.721496 10 6 0 -1.814823 -1.596894 0.734335 11 1 0 -2.850184 -1.259384 0.672107 12 1 0 -1.651886 -2.360234 -0.028620 13 1 0 -1.666913 -2.057388 1.711072 14 1 0 -1.713854 -0.032447 -1.409895 15 1 0 -0.301033 1.769356 -2.043021 16 1 0 -0.276611 2.206382 -0.318687 17 1 0 2.004993 1.881701 -0.969400 18 1 0 1.676703 0.298325 -1.667749 19 1 0 2.659291 -0.053372 0.549997 20 1 0 1.514369 1.047286 1.301816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.038397 0.000000 3 C 2.857614 2.742615 0.000000 4 C 2.483946 3.319118 1.521165 0.000000 5 C 1.445660 2.771114 2.557672 1.582113 0.000000 6 C 1.443727 1.102564 2.586469 3.010944 2.539401 7 C 2.458453 2.131932 1.520308 2.520280 2.964783 8 H 2.787228 3.031611 2.170426 2.825444 3.380737 9 H 3.357741 2.386038 2.179126 3.477085 3.937630 10 C 2.513079 2.179276 3.946339 4.421798 3.879563 11 H 2.791890 2.542137 4.751511 5.048838 4.189042 12 H 2.822067 3.087890 4.266265 4.603851 4.188324 13 H 3.430678 2.497621 4.238223 5.025611 4.686054 14 H 1.090347 2.883028 3.865759 3.331326 2.185561 15 H 2.111914 3.756941 3.508140 2.231744 1.086620 16 H 2.062303 2.619823 2.807670 2.157476 1.100531 17 H 3.383359 4.091355 2.180274 1.089202 2.162573 18 H 2.825572 4.021646 2.167272 1.091148 2.180954 19 H 3.850941 3.741414 1.094349 2.140882 3.500836 20 H 3.268118 2.595761 1.093246 2.159199 2.868153 6 7 8 9 10 6 C 0.000000 7 C 1.597931 0.000000 8 H 2.192581 1.091774 0.000000 9 H 2.160861 1.089759 1.762596 0.000000 10 C 1.525808 2.607656 2.794931 2.784458 0.000000 11 H 2.171417 3.558935 3.813424 3.767535 1.090760 12 H 2.170167 2.877201 2.629186 3.179208 1.091483 13 H 2.156857 2.822073 3.092088 2.559143 1.089930 14 H 2.185179 3.310554 3.378066 4.183210 2.656202 15 H 3.448745 3.935470 4.169927 4.955385 4.619189 16 H 2.836896 3.373983 4.052858 4.164489 4.235547 17 H 3.975640 3.476343 3.844440 4.325164 5.440067 18 H 3.440933 2.828827 2.698726 3.843643 4.642479 19 H 3.525740 2.137554 2.458043 2.535738 4.736469 20 H 2.883793 2.157945 3.069614 2.470853 4.289201 11 12 13 14 15 11 H 0.000000 12 H 1.771667 0.000000 13 H 1.765330 1.765919 0.000000 14 H 2.670459 2.707462 3.720622 0.000000 15 H 4.800349 4.789168 5.531981 2.375585 0.000000 16 H 4.429049 4.778022 4.922661 2.875545 1.779021 17 H 6.011131 5.679071 6.015334 4.205690 2.546182 18 H 5.328610 4.564447 5.305241 3.416398 2.493231 19 H 5.641249 4.923683 4.907160 4.792287 4.337004 20 H 4.976603 4.838018 4.463972 4.352083 3.873629 16 17 18 19 20 16 H 0.000000 17 H 2.394695 0.000000 18 H 3.045667 1.761405 0.000000 19 H 3.805341 2.545816 2.451034 0.000000 20 H 2.679019 2.468883 3.066856 1.757136 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3856803 2.1905543 1.5978212 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.1353142526 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.971779 0.299294 -0.683170 2 H 2 1.4430 1.100 -0.975726 0.316152 1.355154 3 C 3 1.9255 1.100 1.629818 0.314294 0.498957 4 C 4 1.9255 1.100 1.412344 0.975193 -0.853766 5 C 5 1.9255 1.100 -0.101073 1.396017 -1.042333 6 C 6 1.9255 1.100 -0.846086 -0.431717 0.555447 7 C 7 1.9255 1.100 0.685686 -0.857295 0.716511 8 H 8 1.4430 1.100 0.883011 -1.663349 0.007067 9 H 9 1.4430 1.100 0.768238 -1.270530 1.721496 10 C 10 1.9255 1.100 -1.814823 -1.596894 0.734335 11 H 11 1.4430 1.100 -2.850184 -1.259384 0.672107 12 H 12 1.4430 1.100 -1.651886 -2.360234 -0.028620 13 H 13 1.4430 1.100 -1.666913 -2.057388 1.711072 14 H 14 1.4430 1.100 -1.713854 -0.032447 -1.409895 15 H 15 1.4430 1.100 -0.301033 1.769356 -2.043021 16 H 16 1.4430 1.100 -0.276611 2.206382 -0.318687 17 H 17 1.4430 1.100 2.004993 1.881701 -0.969400 18 H 18 1.4430 1.100 1.676703 0.298325 -1.667749 19 H 19 1.4430 1.100 2.659291 -0.053372 0.549997 20 H 20 1.4430 1.100 1.514369 1.047286 1.301816 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.50D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000249 -0.000217 -0.000092 Rot= 1.000000 0.000001 0.000033 -0.000033 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5888403. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 405. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1038 286. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1375. Iteration 1 A^-1*A deviation from orthogonality is 6.98D-15 for 1279 1258. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -274.431472027 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.78362429D+02 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 0.001269818 -0.001177830 -0.000777868 2 1 0.000052151 0.000022079 0.000078696 3 6 -0.000111125 -0.000105197 -0.000228470 4 6 -0.000098598 -0.000286795 -0.000185296 5 6 -0.000798224 0.000986800 0.001011119 6 6 -0.000819467 0.000850518 0.000555542 7 6 0.000032837 -0.000074963 -0.000519605 8 1 -0.000032233 0.000012635 -0.000069471 9 1 -0.000053325 -0.000033854 -0.000049799 10 6 -0.000083260 0.000247238 0.000283249 11 1 -0.000018338 -0.000013942 0.000035012 12 1 0.000013973 0.000044455 0.000006948 13 1 0.000010995 0.000004808 0.000013400 14 1 0.000672664 -0.000513941 -0.000282315 15 1 -0.000013099 0.000120711 0.000089028 16 1 0.000084078 -0.000000432 0.000171313 17 1 -0.000033393 -0.000012473 -0.000056425 18 1 -0.000066901 -0.000033274 -0.000022880 19 1 -0.000010493 -0.000022352 -0.000036672 20 1 0.000001942 -0.000014193 -0.000015506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001269818 RMS 0.000397137 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000010( 1) 3 C 1 -0.000395( 2) 2 -0.001418( 20) 4 C 3 -0.000687( 3) 2 0.000350( 21) 1 0.001007( 38) 0 5 C 1 0.000066( 4) 4 0.000490( 22) 3 0.002358( 39) 0 6 C 1 0.000130( 5) 5 0.000561( 23) 4 0.006118( 40) 0 7 C 3 0.000014( 6) 4 -0.002104( 24) 6 0.000885( 41) 0 8 H 7 0.000029( 7) 3 -0.000023( 25) 6 -0.000137( 42) 0 9 H 7 -0.000048( 8) 3 0.000154( 26) 6 -0.000027( 43) 0 10 C 6 -0.000124( 9) 1 0.000626( 27) 2 -0.000905( 44) 0 11 H 10 0.000011( 10) 6 0.000050( 28) 9 -0.000074( 45) 0 12 H 10 -0.000034( 11) 6 -0.000066( 29) 11 -0.000014( 46) 0 13 H 10 0.000011( 12) 6 -0.000028( 30) 11 0.000002( 47) 0 14 H 1 -0.000208( 13) 5 -0.000033( 31) 6 0.001572( 48) 0 15 H 5 -0.000038( 14) 1 0.000159( 32) 4 0.000235( 49) 0 16 H 5 0.000094( 15) 1 -0.000040( 33) 4 0.000332( 50) 0 17 H 4 -0.000023( 16) 3 0.000129( 34) 5 0.000007( 51) 0 18 H 4 0.000021( 17) 3 0.000018( 35) 5 0.000144( 52) 0 19 H 3 -0.000004( 18) 4 -0.000050( 36) 7 -0.000072( 53) 0 20 H 3 -0.000021( 19) 4 -0.000000( 37) 7 0.000001( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006118127 RMS 0.001023823 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 100 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06442 NET REACTION COORDINATE UP TO THIS POINT = 0.38512 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968763 0.296682 -0.684792 2 1 0 -0.974227 0.316709 1.357325 3 6 0 1.629561 0.314060 0.498441 4 6 0 1.412121 0.974550 -0.854179 5 6 0 -0.102857 1.398253 -1.040069 6 6 0 -0.847930 -0.429799 0.556716 7 6 0 0.685753 -0.857455 0.715354 8 1 0 0.882116 -1.663013 0.005194 9 1 0 0.766818 -1.271437 1.720172 10 6 0 -1.815012 -1.596331 0.734965 11 1 0 -2.850687 -1.259772 0.673037 12 1 0 -1.651505 -2.359092 -0.028435 13 1 0 -1.666629 -2.057243 1.711442 14 1 0 -1.697771 -0.047039 -1.419366 15 1 0 -0.301415 1.772510 -2.040607 16 1 0 -0.274262 2.206473 -0.313970 17 1 0 2.004111 1.881352 -0.970924 18 1 0 1.674865 0.297423 -1.668375 19 1 0 2.659019 -0.053983 0.549011 20 1 0 1.514414 1.046911 1.301398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.042222 0.000000 3 C 2.855105 2.741787 0.000000 4 C 2.481291 3.319362 1.520890 0.000000 5 C 1.445501 2.770653 2.558077 1.584058 0.000000 6 C 1.443508 1.101907 2.587408 3.011752 2.539021 7 C 2.455578 2.132210 1.519957 2.519382 2.965068 8 H 2.782487 3.032089 2.170435 2.824211 3.381434 9 H 3.354860 2.384345 2.179622 3.476803 3.937322 10 C 2.513035 2.180362 3.945963 4.421448 3.879401 11 H 2.794260 2.544533 4.751847 5.049368 4.189319 12 H 2.819588 3.088519 4.264825 4.602263 4.188001 13 H 3.430731 2.498093 4.237844 5.025225 4.685792 14 H 1.090503 2.892377 3.857398 3.321824 2.185517 15 H 2.112264 3.757389 3.507493 2.231717 1.086541 16 H 2.065706 2.618088 2.804600 2.157163 1.099918 17 H 3.380980 4.091375 2.180763 1.089207 2.162748 18 H 2.820674 4.021557 2.167354 1.091077 2.183321 19 H 3.847861 3.740489 1.094439 2.140462 3.501731 20 H 3.267102 2.594158 1.093192 2.159216 2.867311 6 7 8 9 10 6 C 0.000000 7 C 1.600075 0.000000 8 H 2.195006 1.091700 0.000000 9 H 2.160878 1.089776 1.762888 0.000000 10 C 1.525720 2.607710 2.794908 2.782452 0.000000 11 H 2.171042 3.559503 3.813454 3.766029 1.090747 12 H 2.170324 2.875920 2.627716 3.176304 1.091475 13 H 2.156905 2.822302 3.092378 2.557192 1.089939 14 H 2.184866 3.300757 3.361036 4.174932 2.656162 15 H 3.448903 3.935294 4.169996 4.954815 4.619942 16 H 2.834981 3.371764 4.051173 4.161423 4.235032 17 H 3.976083 3.476012 3.843723 4.325849 5.439673 18 H 3.441566 2.827410 2.696775 3.842932 4.641292 19 H 3.527036 2.137057 2.458068 2.536580 4.736072 20 H 2.883728 2.157947 3.069794 2.471641 4.288666 11 12 13 14 15 11 H 0.000000 12 H 1.771611 0.000000 13 H 1.765288 1.765932 0.000000 14 H 2.679195 2.698596 3.720733 0.000000 15 H 4.801811 4.789751 5.532513 2.376238 0.000000 16 H 4.430237 4.777313 4.921408 2.885584 1.780544 17 H 6.011516 5.677427 6.015144 4.198062 2.543918 18 H 5.328010 4.561931 5.304074 3.399314 2.494017 19 H 5.641469 4.922153 4.906682 4.780814 4.336631 20 H 4.976920 4.836564 4.463512 4.349416 3.872044 16 17 18 19 20 16 H 0.000000 17 H 2.393381 0.000000 18 H 3.045978 1.761724 0.000000 19 H 3.802439 2.546494 2.451295 0.000000 20 H 2.674577 2.469725 3.067088 1.757320 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3875241 2.1902534 1.5987551 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.1513229926 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.968763 0.296682 -0.684792 2 H 2 1.4430 1.100 -0.974227 0.316709 1.357325 3 C 3 1.9255 1.100 1.629561 0.314060 0.498441 4 C 4 1.9255 1.100 1.412121 0.974550 -0.854179 5 C 5 1.9255 1.100 -0.102857 1.398253 -1.040069 6 C 6 1.9255 1.100 -0.847930 -0.429799 0.556716 7 C 7 1.9255 1.100 0.685753 -0.857455 0.715354 8 H 8 1.4430 1.100 0.882116 -1.663013 0.005194 9 H 9 1.4430 1.100 0.766818 -1.271437 1.720172 10 C 10 1.9255 1.100 -1.815012 -1.596331 0.734965 11 H 11 1.4430 1.100 -2.850687 -1.259772 0.673037 12 H 12 1.4430 1.100 -1.651505 -2.359092 -0.028435 13 H 13 1.4430 1.100 -1.666629 -2.057243 1.711442 14 H 14 1.4430 1.100 -1.697771 -0.047039 -1.419366 15 H 15 1.4430 1.100 -0.301415 1.772510 -2.040607 16 H 16 1.4430 1.100 -0.274262 2.206473 -0.313970 17 H 17 1.4430 1.100 2.004111 1.881352 -0.970924 18 H 18 1.4430 1.100 1.674865 0.297423 -1.668375 19 H 19 1.4430 1.100 2.659019 -0.053983 0.549011 20 H 20 1.4430 1.100 1.514414 1.046911 1.301398 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.50D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000246 -0.000217 -0.000093 Rot= 1.000000 0.000004 0.000033 -0.000031 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5871603. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1392. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1009 210. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1392. Iteration 1 A^-1*A deviation from orthogonality is 1.04D-14 for 1276 1257. Error on total polarization charges = 0.00961 SCF Done: E(RB3LYP) = -274.431560314 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.78251039D+02 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 0.001484403 -0.001403350 -0.000945623 2 1 0.000049666 0.000030256 0.000086438 3 6 -0.000130955 -0.000125477 -0.000272456 4 6 -0.000128323 -0.000345880 -0.000231876 5 6 -0.000940630 0.001143924 0.001193035 6 6 -0.000964215 0.000998215 0.000635675 7 6 0.000024686 -0.000086323 -0.000615511 8 1 -0.000037485 0.000014696 -0.000080753 9 1 -0.000064708 -0.000039001 -0.000058748 10 6 -0.000102630 0.000291968 0.000338210 11 1 -0.000021531 -0.000015430 0.000039613 12 1 0.000016846 0.000053492 0.000008987 13 1 0.000011950 0.000007319 0.000016636 14 1 0.000858882 -0.000567321 -0.000255258 15 1 -0.000014358 0.000143704 0.000103714 16 1 0.000087683 -0.000003307 0.000194355 17 1 -0.000040251 -0.000015315 -0.000068000 18 1 -0.000078115 -0.000040249 -0.000026726 19 1 -0.000013108 -0.000025741 -0.000042778 20 1 0.000002193 -0.000016180 -0.000018934 ------------------------------------------------------------------- Cartesian Forces: Max 0.001484403 RMS 0.000468368 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000005( 1) 3 C 1 -0.000495( 2) 2 -0.001635( 20) 4 C 3 -0.000804( 3) 2 0.000425( 21) 1 0.001091( 38) 0 5 C 1 0.000058( 4) 4 0.000528( 22) 3 0.002796( 39) 0 6 C 1 0.000137( 5) 5 0.000705( 23) 4 0.007192( 40) 0 7 C 3 0.000023( 6) 4 -0.002491( 24) 6 0.001001( 41) 0 8 H 7 0.000034( 7) 3 -0.000027( 25) 6 -0.000159( 42) 0 9 H 7 -0.000056( 8) 3 0.000183( 26) 6 -0.000026( 43) 0 10 C 6 -0.000146( 9) 1 0.000738( 27) 2 -0.001089( 44) 0 11 H 10 0.000013( 10) 6 0.000056( 28) 9 -0.000080( 45) 0 12 H 10 -0.000041( 11) 6 -0.000078( 29) 11 -0.000016( 46) 0 13 H 10 0.000013( 12) 6 -0.000035( 30) 11 0.000006( 47) 0 14 H 1 -0.000351( 13) 5 -0.000035( 31) 6 0.001812( 48) 0 15 H 5 -0.000044( 14) 1 0.000191( 32) 4 0.000276( 49) 0 16 H 5 0.000106( 15) 1 -0.000060( 33) 4 0.000368( 50) 0 17 H 4 -0.000028( 16) 3 0.000155( 34) 5 0.000008( 51) 0 18 H 4 0.000025( 17) 3 0.000019( 35) 5 0.000169( 52) 0 19 H 3 -0.000006( 18) 4 -0.000059( 36) 7 -0.000084( 53) 0 20 H 3 -0.000025( 19) 4 -0.000002( 37) 7 0.000001( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007191545 RMS 0.001202265 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 100 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 0.44957 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965656 0.294073 -0.686374 2 1 0 -0.972952 0.317352 1.359366 3 6 0 1.629300 0.313824 0.497916 4 6 0 1.411872 0.973894 -0.854616 5 6 0 -0.104642 1.400461 -1.037796 6 6 0 -0.849773 -0.427883 0.557958 7 6 0 0.685791 -0.857608 0.714188 8 1 0 0.881213 -1.662678 0.003326 9 1 0 0.765352 -1.272337 1.718838 10 6 0 -1.815213 -1.595762 0.735602 11 1 0 -2.851196 -1.260143 0.673944 12 1 0 -1.651124 -2.357942 -0.028234 13 1 0 -1.666358 -2.057059 1.711834 14 1 0 -1.681320 -0.061422 -1.428390 15 1 0 -0.301797 1.775668 -2.038186 16 1 0 -0.272140 2.206539 -0.309326 17 1 0 2.003202 1.880988 -0.972493 18 1 0 1.673014 0.296495 -1.669010 19 1 0 2.658739 -0.054590 0.548027 20 1 0 1.514450 1.046545 1.300960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.045886 0.000000 3 C 2.852496 2.741135 0.000000 4 C 2.478528 3.319661 1.520628 0.000000 5 C 1.445315 2.770103 2.558466 1.585979 0.000000 6 C 1.443264 1.101274 2.588347 3.012537 2.538600 7 C 2.452595 2.132654 1.519617 2.518480 2.965318 8 H 2.777677 3.032704 2.170441 2.822973 3.382110 9 H 3.351877 2.382862 2.180129 3.476522 3.936975 10 C 2.513015 2.181397 3.945591 4.421086 3.879220 11 H 2.796662 2.546782 4.752179 5.049868 4.189562 12 H 2.817127 3.089102 4.263373 4.600651 4.187651 13 H 3.430773 2.498574 4.237457 5.024822 4.685495 14 H 1.090477 2.901179 3.848594 3.311938 2.185310 15 H 2.112635 3.757724 3.506841 2.231667 1.086476 16 H 2.068974 2.616237 2.801693 2.157001 1.099312 17 H 3.378502 4.091456 2.181263 1.089213 2.162909 18 H 2.815699 4.021521 2.167436 1.091009 2.185688 19 H 3.844679 3.739758 1.094525 2.140062 3.502611 20 H 3.265981 2.592740 1.093137 2.159238 2.866443 6 7 8 9 10 6 C 0.000000 7 C 1.602195 0.000000 8 H 2.197419 1.091628 0.000000 9 H 2.160874 1.089795 1.763171 0.000000 10 C 1.525639 2.607748 2.794892 2.780409 0.000000 11 H 2.170669 3.560046 3.813482 3.764488 1.090735 12 H 2.170464 2.874607 2.626237 3.173351 1.091462 13 H 2.156955 2.822513 3.092677 2.555201 1.089945 14 H 2.184340 3.290557 3.343712 4.166241 2.656123 15 H 3.449040 3.935103 4.170073 4.954227 4.620700 16 H 2.833023 3.369601 4.049545 4.158415 4.234435 17 H 3.976510 3.475683 3.843000 4.326545 5.439271 18 H 3.442175 2.825986 2.694813 3.842213 4.640100 19 H 3.528329 2.136580 2.458098 2.537444 4.735678 20 H 2.883668 2.157956 3.069972 2.472444 4.288131 11 12 13 14 15 11 H 0.000000 12 H 1.771550 0.000000 13 H 1.765257 1.765955 0.000000 14 H 2.688001 2.689861 3.720725 0.000000 15 H 4.803253 4.790337 5.533034 2.376939 0.000000 16 H 4.431279 4.776515 4.920081 2.895124 1.781989 17 H 6.011875 5.675760 6.014939 4.190048 2.541616 18 H 5.327386 4.559395 5.302898 3.381947 2.494819 19 H 5.641684 4.920613 4.906199 4.768899 4.336256 20 H 4.977230 4.835095 4.463038 4.346250 3.870435 16 17 18 19 20 16 H 0.000000 17 H 2.392270 0.000000 18 H 3.046413 1.762037 0.000000 19 H 3.799713 2.547190 2.451565 0.000000 20 H 2.670302 2.470579 3.067317 1.757500 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3895157 2.1899658 1.5997253 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.1706581475 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.965656 0.294073 -0.686374 2 H 2 1.4430 1.100 -0.972952 0.317352 1.359366 3 C 3 1.9255 1.100 1.629300 0.313824 0.497916 4 C 4 1.9255 1.100 1.411872 0.973894 -0.854616 5 C 5 1.9255 1.100 -0.104642 1.400461 -1.037796 6 C 6 1.9255 1.100 -0.849773 -0.427883 0.557958 7 C 7 1.9255 1.100 0.685791 -0.857608 0.714188 8 H 8 1.4430 1.100 0.881213 -1.662678 0.003326 9 H 9 1.4430 1.100 0.765352 -1.272337 1.718838 10 C 10 1.9255 1.100 -1.815213 -1.595762 0.735602 11 H 11 1.4430 1.100 -2.851196 -1.260143 0.673944 12 H 12 1.4430 1.100 -1.651124 -2.357942 -0.028234 13 H 13 1.4430 1.100 -1.666358 -2.057059 1.711834 14 H 14 1.4430 1.100 -1.681320 -0.061422 -1.428390 15 H 15 1.4430 1.100 -0.301797 1.775668 -2.038186 16 H 16 1.4430 1.100 -0.272140 2.206539 -0.309326 17 H 17 1.4430 1.100 2.003202 1.880988 -0.972493 18 H 18 1.4430 1.100 1.673014 0.296495 -1.669010 19 H 19 1.4430 1.100 2.658739 -0.054590 0.548027 20 H 20 1.4430 1.100 1.514450 1.046545 1.300960 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.50D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000242 -0.000211 -0.000090 Rot= 1.000000 0.000007 0.000034 -0.000030 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5838075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1386. Iteration 1 A*A^-1 deviation from orthogonality is 5.75D-15 for 1386 416. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1386. Iteration 1 A^-1*A deviation from orthogonality is 6.51D-15 for 1274 1256. Error on total polarization charges = 0.00960 SCF Done: E(RB3LYP) = -274.431662405 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.78835761D+02 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 0.001757344 -0.001585613 -0.001033134 2 1 0.000048863 0.000037835 0.000094429 3 6 -0.000151028 -0.000144708 -0.000316955 4 6 -0.000161665 -0.000397657 -0.000275417 5 6 -0.001066449 0.001291604 0.001361259 6 6 -0.001096490 0.001134301 0.000714392 7 6 0.000010672 -0.000093600 -0.000704827 8 1 -0.000043719 0.000016688 -0.000091847 9 1 -0.000074762 -0.000044061 -0.000067121 10 6 -0.000122636 0.000337357 0.000386956 11 1 -0.000024923 -0.000016796 0.000044669 12 1 0.000018733 0.000060054 0.000009918 13 1 0.000013173 0.000010113 0.000019742 14 1 0.000968837 -0.000652055 -0.000299915 15 1 -0.000017454 0.000160940 0.000118483 16 1 0.000091050 -0.000002308 0.000220337 17 1 -0.000046333 -0.000018342 -0.000079118 18 1 -0.000090167 -0.000046613 -0.000031021 19 1 -0.000015039 -0.000029141 -0.000048445 20 1 0.000001993 -0.000017998 -0.000022382 ------------------------------------------------------------------- Cartesian Forces: Max 0.001757344 RMS 0.000534390 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000000( 1) 3 C 1 -0.000600( 2) 2 -0.001874( 20) 4 C 3 -0.000919( 3) 2 0.000493( 21) 1 0.001165( 38) 0 5 C 1 0.000054( 4) 4 0.000550( 22) 3 0.003233( 39) 0 6 C 1 0.000145( 5) 5 0.000854( 23) 4 0.008243( 40) 0 7 C 3 0.000034( 6) 4 -0.002869( 24) 6 0.001096( 41) 0 8 H 7 0.000039( 7) 3 -0.000029( 25) 6 -0.000182( 42) 0 9 H 7 -0.000064( 8) 3 0.000209( 26) 6 -0.000027( 43) 0 10 C 6 -0.000166( 9) 1 0.000834( 27) 2 -0.001268( 44) 0 11 H 10 0.000016( 10) 6 0.000063( 28) 9 -0.000087( 45) 0 12 H 10 -0.000046( 11) 6 -0.000088( 29) 11 -0.000018( 46) 0 13 H 10 0.000015( 12) 6 -0.000041( 30) 11 0.000010( 47) 0 14 H 1 -0.000386( 13) 5 -0.000038( 31) 6 0.002069( 48) 0 15 H 5 -0.000051( 14) 1 0.000212( 32) 4 0.000313( 49) 0 16 H 5 0.000123( 15) 1 -0.000078( 33) 4 0.000404( 50) 0 17 H 4 -0.000033( 16) 3 0.000180( 34) 5 0.000011( 51) 0 18 H 4 0.000029( 17) 3 0.000021( 35) 5 0.000196( 52) 0 19 H 3 -0.000007( 18) 4 -0.000066( 36) 7 -0.000095( 53) 0 20 H 3 -0.000029( 19) 4 -0.000004( 37) 7 0.000001( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008242938 RMS 0.001377705 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 100 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06443 NET REACTION COORDINATE UP TO THIS POINT = 0.51400 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962476 0.291477 -0.687911 2 1 0 -0.971859 0.318059 1.361307 3 6 0 1.629037 0.313586 0.497381 4 6 0 1.411596 0.973234 -0.855072 5 6 0 -0.106421 1.402645 -1.035521 6 6 0 -0.851613 -0.425974 0.559178 7 6 0 0.685800 -0.857755 0.713015 8 1 0 0.880297 -1.662343 0.001463 9 1 0 0.763857 -1.273227 1.717498 10 6 0 -1.815423 -1.595188 0.736242 11 1 0 -2.851709 -1.260493 0.674843 12 1 0 -1.650758 -2.356788 -0.028030 13 1 0 -1.666092 -2.056846 1.712235 14 1 0 -1.664586 -0.075696 -1.437111 15 1 0 -0.302186 1.778788 -2.035771 16 1 0 -0.270216 2.206601 -0.304760 17 1 0 2.002275 1.880612 -0.974094 18 1 0 1.671149 0.295555 -1.669653 19 1 0 2.658455 -0.055191 0.547048 20 1 0 1.514476 1.046186 1.300503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.049412 0.000000 3 C 2.849797 2.740629 0.000000 4 C 2.475672 3.320007 1.520377 0.000000 5 C 1.445115 2.769493 2.558838 1.587870 0.000000 6 C 1.443003 1.100661 2.589284 3.013304 2.538153 7 C 2.449518 2.133226 1.519287 2.517577 2.965535 8 H 2.772808 3.033422 2.170447 2.821737 3.382765 9 H 3.348808 2.381548 2.180641 3.476244 3.936595 10 C 2.513013 2.182389 3.945222 4.420715 3.879025 11 H 2.799091 2.548901 4.752505 5.050341 4.189779 12 H 2.814690 3.089655 4.261925 4.599028 4.187284 13 H 3.430801 2.499057 4.237062 5.024402 4.685170 14 H 1.090447 2.909649 3.839499 3.301805 2.185096 15 H 2.113008 3.757969 3.506181 2.231595 1.086420 16 H 2.072132 2.614321 2.798946 2.156973 1.098720 17 H 3.375944 4.091594 2.181769 1.089221 2.163059 18 H 2.810661 4.021532 2.167519 1.090944 2.188042 19 H 3.841411 3.739186 1.094607 2.139686 3.503476 20 H 3.264761 2.591472 1.093084 2.159262 2.865550 6 7 8 9 10 6 C 0.000000 7 C 1.604287 0.000000 8 H 2.199811 1.091557 0.000000 9 H 2.160853 1.089815 1.763447 0.000000 10 C 1.525564 2.607770 2.794873 2.778346 0.000000 11 H 2.170296 3.560565 3.813501 3.762925 1.090724 12 H 2.170596 2.873282 2.624760 3.170384 1.091448 13 H 2.157003 2.822704 3.092972 2.553182 1.089950 14 H 2.183756 3.280087 3.326165 4.157279 2.656138 15 H 3.449146 3.934882 4.170129 4.953612 4.621435 16 H 2.831053 3.367508 4.047985 4.155483 4.233787 17 H 3.976926 3.475355 3.842275 4.327245 5.438865 18 H 3.442764 2.824561 2.692850 3.841491 4.638904 19 H 3.529618 2.136123 2.458139 2.538320 4.735290 20 H 2.883608 2.157971 3.070149 2.473255 4.287595 11 12 13 14 15 11 H 0.000000 12 H 1.771490 0.000000 13 H 1.765233 1.765991 0.000000 14 H 2.696916 2.681246 3.720664 0.000000 15 H 4.804657 4.790893 5.533524 2.377738 0.000000 16 H 4.432208 4.775667 4.918712 2.904371 1.783380 17 H 6.012212 5.674085 6.014720 4.181793 2.539305 18 H 5.326743 4.556854 5.301711 3.364377 2.495612 19 H 5.641896 4.919083 4.905710 4.756678 4.335877 20 H 4.977528 4.833625 4.462549 4.342762 3.868810 16 17 18 19 20 16 H 0.000000 17 H 2.391337 0.000000 18 H 3.046955 1.762343 0.000000 19 H 3.797156 2.547897 2.451848 0.000000 20 H 2.666188 2.471438 3.067544 1.757673 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3916232 2.1896846 1.6007250 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.1921294376 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.962476 0.291477 -0.687911 2 H 2 1.4430 1.100 -0.971859 0.318059 1.361307 3 C 3 1.9255 1.100 1.629037 0.313586 0.497381 4 C 4 1.9255 1.100 1.411596 0.973234 -0.855072 5 C 5 1.9255 1.100 -0.106421 1.402645 -1.035521 6 C 6 1.9255 1.100 -0.851613 -0.425974 0.559178 7 C 7 1.9255 1.100 0.685800 -0.857755 0.713015 8 H 8 1.4430 1.100 0.880297 -1.662343 0.001463 9 H 9 1.4430 1.100 0.763857 -1.273227 1.717498 10 C 10 1.9255 1.100 -1.815423 -1.595188 0.736242 11 H 11 1.4430 1.100 -2.851709 -1.260493 0.674843 12 H 12 1.4430 1.100 -1.650758 -2.356788 -0.028030 13 H 13 1.4430 1.100 -1.666092 -2.056846 1.712235 14 H 14 1.4430 1.100 -1.664586 -0.075696 -1.437111 15 H 15 1.4430 1.100 -0.302186 1.778788 -2.035771 16 H 16 1.4430 1.100 -0.270216 2.206601 -0.304760 17 H 17 1.4430 1.100 2.002275 1.880612 -0.974094 18 H 18 1.4430 1.100 1.671149 0.295555 -1.669653 19 H 19 1.4430 1.100 2.658455 -0.055191 0.547048 20 H 20 1.4430 1.100 1.514476 1.046186 1.300503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.49D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000239 -0.000208 -0.000089 Rot= 1.000000 0.000010 0.000034 -0.000029 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5812992. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1376. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1117 778. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1385. Iteration 1 A^-1*A deviation from orthogonality is 3.90D-15 for 1270 1252. Error on total polarization charges = 0.00959 SCF Done: E(RB3LYP) = -274.431777862 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.79442512D+02 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 0.002027197 -0.001756673 -0.001108714 2 1 0.000046335 0.000045563 0.000101619 3 6 -0.000170674 -0.000162798 -0.000360522 4 6 -0.000197897 -0.000444999 -0.000317991 5 6 -0.001185894 0.001428559 0.001521324 6 6 -0.001222514 0.001262764 0.000788175 7 6 -0.000006962 -0.000098785 -0.000790850 8 1 -0.000050087 0.000018642 -0.000102695 9 1 -0.000084778 -0.000048765 -0.000075383 10 6 -0.000143696 0.000380833 0.000431615 11 1 -0.000028266 -0.000018078 0.000050150 12 1 0.000020078 0.000066839 0.000010292 13 1 0.000014551 0.000012590 0.000022518 14 1 0.001081059 -0.000735999 -0.000341346 15 1 -0.000020378 0.000176855 0.000132470 16 1 0.000091951 -0.000000659 0.000244345 17 1 -0.000052475 -0.000021218 -0.000089949 18 1 -0.000102122 -0.000052626 -0.000035329 19 1 -0.000016983 -0.000032273 -0.000053842 20 1 0.000001555 -0.000019772 -0.000025887 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027197 RMS 0.000597714 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000004( 1) 3 C 1 -0.000711( 2) 2 -0.002114( 20) 4 C 3 -0.001029( 3) 2 0.000559( 21) 1 0.001238( 38) 0 5 C 1 0.000047( 4) 4 0.000562( 22) 3 0.003664( 39) 0 6 C 1 0.000151( 5) 5 0.001012( 23) 4 0.009262( 40) 0 7 C 3 0.000046( 6) 4 -0.003245( 24) 6 0.001180( 41) 0 8 H 7 0.000043( 7) 3 -0.000030( 25) 6 -0.000205( 42) 0 9 H 7 -0.000072( 8) 3 0.000234( 26) 6 -0.000028( 43) 0 10 C 6 -0.000185( 9) 1 0.000918( 27) 2 -0.001441( 44) 0 11 H 10 0.000018( 10) 6 0.000069( 28) 9 -0.000098( 45) 0 12 H 10 -0.000051( 11) 6 -0.000097( 29) 11 -0.000022( 46) 0 13 H 10 0.000017( 12) 6 -0.000048( 30) 11 0.000014( 47) 0 14 H 1 -0.000425( 13) 5 -0.000039( 31) 6 0.002324( 48) 0 15 H 5 -0.000058( 14) 1 0.000232( 32) 4 0.000347( 49) 0 16 H 5 0.000139( 15) 1 -0.000097( 33) 4 0.000434( 50) 0 17 H 4 -0.000037( 16) 3 0.000204( 34) 5 0.000013( 51) 0 18 H 4 0.000033( 17) 3 0.000025( 35) 5 0.000221( 52) 0 19 H 3 -0.000008( 18) 4 -0.000074( 36) 7 -0.000105( 53) 0 20 H 3 -0.000032( 19) 4 -0.000007( 37) 7 0.000003( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009261729 RMS 0.001548902 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 100 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06444 NET REACTION COORDINATE UP TO THIS POINT = 0.57844 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.959233 0.288900 -0.689397 2 1 0 -0.970940 0.318819 1.363159 3 6 0 1.628772 0.313346 0.496839 4 6 0 1.411295 0.972573 -0.855543 5 6 0 -0.108190 1.404799 -1.033249 6 6 0 -0.853445 -0.424076 0.560378 7 6 0 0.685781 -0.857893 0.711838 8 1 0 0.879367 -1.662008 -0.000392 9 1 0 0.762336 -1.274106 1.716154 10 6 0 -1.815642 -1.594612 0.736878 11 1 0 -2.852225 -1.260824 0.675745 12 1 0 -1.650414 -2.355624 -0.027837 13 1 0 -1.665827 -2.056617 1.712638 14 1 0 -1.647543 -0.089902 -1.445550 15 1 0 -0.302580 1.781861 -2.033371 16 1 0 -0.268488 2.206667 -0.300285 17 1 0 2.001332 1.880229 -0.975718 18 1 0 1.669273 0.294608 -1.670303 19 1 0 2.658166 -0.055784 0.546076 20 1 0 1.514492 1.045833 1.300032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.052807 0.000000 3 C 2.847021 2.740264 0.000000 4 C 2.472735 3.320404 1.520136 0.000000 5 C 1.444901 2.768837 2.559194 1.589728 0.000000 6 C 1.442728 1.100070 2.590218 3.014052 2.537683 7 C 2.446358 2.133916 1.518966 2.516677 2.965720 8 H 2.767891 3.034235 2.170454 2.820505 3.383395 9 H 3.345663 2.380391 2.181157 3.475966 3.936186 10 C 2.513030 2.183338 3.944860 4.420336 3.878816 11 H 2.801549 2.550890 4.752826 5.050793 4.189980 12 H 2.812277 3.090178 4.260487 4.597397 4.186895 13 H 3.430816 2.499539 4.236659 5.023966 4.684819 14 H 1.090426 2.917823 3.830108 3.291421 2.184886 15 H 2.113384 3.758140 3.505513 2.231500 1.086374 16 H 2.075179 2.612366 2.796367 2.157074 1.098146 17 H 3.373315 4.091791 2.182280 1.089231 2.163199 18 H 2.805576 4.021592 2.167601 1.090882 2.190374 19 H 3.838070 3.738765 1.094684 2.139332 3.504325 20 H 3.263448 2.590350 1.093031 2.159287 2.864639 6 7 8 9 10 6 C 0.000000 7 C 1.606348 0.000000 8 H 2.202175 1.091488 0.000000 9 H 2.160814 1.089837 1.763716 0.000000 10 C 1.525494 2.607777 2.794849 2.776270 0.000000 11 H 2.169926 3.561060 3.813514 3.761340 1.090714 12 H 2.170723 2.871954 2.623289 3.167420 1.091435 13 H 2.157048 2.822871 3.093251 2.551139 1.089955 14 H 2.183120 3.269332 3.308364 4.148039 2.656202 15 H 3.449224 3.934632 4.170159 4.952970 4.622143 16 H 2.829086 3.365494 4.046499 4.152638 4.233099 17 H 3.977331 3.475030 3.841550 4.327946 5.438456 18 H 3.443334 2.823139 2.690892 3.840767 4.637705 19 H 3.530900 2.135687 2.458192 2.539205 4.734909 20 H 2.883547 2.157987 3.070324 2.474068 4.287061 11 12 13 14 15 11 H 0.000000 12 H 1.771431 0.000000 13 H 1.765213 1.766041 0.000000 14 H 2.705959 2.672717 3.720546 0.000000 15 H 4.806031 4.791409 5.533980 2.378645 0.000000 16 H 4.433038 4.774772 4.917317 2.913358 1.784716 17 H 6.012534 5.672405 6.014488 4.173302 2.536990 18 H 5.326092 4.554311 5.300514 3.346584 2.496385 19 H 5.642105 4.917571 4.905213 4.744140 4.335493 20 H 4.977813 4.832161 4.462048 4.338961 3.867178 16 17 18 19 20 16 H 0.000000 17 H 2.390576 0.000000 18 H 3.047595 1.762642 0.000000 19 H 3.794775 2.548614 2.452146 0.000000 20 H 2.662249 2.472300 3.067766 1.757840 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3938391 2.1894080 1.6017512 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.2155508051 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.959233 0.288900 -0.689397 2 H 2 1.4430 1.100 -0.970940 0.318819 1.363159 3 C 3 1.9255 1.100 1.628772 0.313346 0.496839 4 C 4 1.9255 1.100 1.411295 0.972573 -0.855543 5 C 5 1.9255 1.100 -0.108190 1.404799 -1.033249 6 C 6 1.9255 1.100 -0.853445 -0.424076 0.560378 7 C 7 1.9255 1.100 0.685781 -0.857893 0.711838 8 H 8 1.4430 1.100 0.879367 -1.662008 -0.000392 9 H 9 1.4430 1.100 0.762336 -1.274106 1.716154 10 C 10 1.9255 1.100 -1.815642 -1.594612 0.736878 11 H 11 1.4430 1.100 -2.852225 -1.260824 0.675745 12 H 12 1.4430 1.100 -1.650414 -2.355624 -0.027837 13 H 13 1.4430 1.100 -1.665827 -2.056617 1.712638 14 H 14 1.4430 1.100 -1.647543 -0.089902 -1.445550 15 H 15 1.4430 1.100 -0.302580 1.781861 -2.033371 16 H 16 1.4430 1.100 -0.268488 2.206667 -0.300285 17 H 17 1.4430 1.100 2.001332 1.880229 -0.975718 18 H 18 1.4430 1.100 1.669273 0.294608 -1.670303 19 H 19 1.4430 1.100 2.658166 -0.055784 0.546076 20 H 20 1.4430 1.100 1.514492 1.045833 1.300032 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.49D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000236 -0.000206 -0.000088 Rot= 1.000000 0.000013 0.000036 -0.000029 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5804643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 816. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1101 668. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 405. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 1287 1251. Error on total polarization charges = 0.00958 SCF Done: E(RB3LYP) = -274.431906240 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.80068423D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=653394279. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 9.28D-02 1.08D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 3.85D-03 8.83D-03. 57 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 5.01D-05 1.13D-03. 57 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 1.37D-07 6.22D-05. 57 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 1.72D-10 1.34D-06. 31 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 1.81D-13 4.62D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 2.73D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 318 with 63 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 0.002305077 -0.001932023 -0.001180886 2 1 0.000041980 0.000052934 0.000107647 3 6 -0.000190023 -0.000179735 -0.000402916 4 6 -0.000237165 -0.000489091 -0.000359583 5 6 -0.001301894 0.001558124 0.001674998 6 6 -0.001345954 0.001387023 0.000858851 7 6 -0.000027950 -0.000101889 -0.000875210 8 1 -0.000056469 0.000020662 -0.000113101 9 1 -0.000094834 -0.000053105 -0.000083371 10 6 -0.000165714 0.000422233 0.000472317 11 1 -0.000031606 -0.000019442 0.000056197 12 1 0.000020846 0.000073604 0.000009922 13 1 0.000016316 0.000014536 0.000024681 14 1 0.001190328 -0.000807596 -0.000372735 15 1 -0.000022944 0.000191055 0.000145441 16 1 0.000090439 0.000001291 0.000265851 17 1 -0.000058767 -0.000023798 -0.000100405 18 1 -0.000113686 -0.000058230 -0.000039526 19 1 -0.000018877 -0.000035094 -0.000058880 20 1 0.000000898 -0.000021457 -0.000029293 ------------------------------------------------------------------- Cartesian Forces: Max 0.002305077 RMS 0.000660173 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000009( 1) 3 C 1 -0.000828( 2) 2 -0.002342( 20) 4 C 3 -0.001135( 3) 2 0.000623( 21) 1 0.001313( 38) 0 5 C 1 0.000037( 4) 4 0.000558( 22) 3 0.004078( 39) 0 6 C 1 0.000155( 5) 5 0.001180( 23) 4 0.010230( 40) 0 7 C 3 0.000059( 6) 4 -0.003620( 24) 6 0.001255( 41) 0 8 H 7 0.000047( 7) 3 -0.000032( 25) 6 -0.000227( 42) 0 9 H 7 -0.000080( 8) 3 0.000260( 26) 6 -0.000030( 43) 0 10 C 6 -0.000202( 9) 1 0.000989( 27) 2 -0.001606( 44) 0 11 H 10 0.000020( 10) 6 0.000076( 28) 9 -0.000113( 45) 0 12 H 10 -0.000056( 11) 6 -0.000106( 29) 11 -0.000027( 46) 0 13 H 10 0.000018( 12) 6 -0.000054( 30) 11 0.000015( 47) 0 14 H 1 -0.000470( 13) 5 -0.000042( 31) 6 0.002553( 48) 0 15 H 5 -0.000065( 14) 1 0.000249( 32) 4 0.000377( 49) 0 16 H 5 0.000155( 15) 1 -0.000118( 33) 4 0.000457( 50) 0 17 H 4 -0.000042( 16) 3 0.000228( 34) 5 0.000014( 51) 0 18 H 4 0.000037( 17) 3 0.000028( 35) 5 0.000246( 52) 0 19 H 3 -0.000009( 18) 4 -0.000081( 36) 7 -0.000115( 53) 0 20 H 3 -0.000036( 19) 4 -0.000009( 37) 7 0.000004( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.010230057 RMS 0.001712516 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 100 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06444 NET REACTION COORDINATE UP TO THIS POINT = 0.64287 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955911 0.286335 -0.690833 2 1 0 -0.970233 0.319646 1.364904 3 6 0 1.628507 0.313104 0.496287 4 6 0 1.410964 0.971915 -0.856030 5 6 0 -0.109955 1.406922 -1.030978 6 6 0 -0.855276 -0.422187 0.561555 7 6 0 0.685732 -0.858024 0.710651 8 1 0 0.878424 -1.661675 -0.002240 9 1 0 0.760789 -1.274969 1.714802 10 6 0 -1.815872 -1.594036 0.737511 11 1 0 -2.852749 -1.261142 0.676665 12 1 0 -1.650096 -2.354446 -0.027669 13 1 0 -1.665551 -2.056382 1.713036 14 1 0 -1.630119 -0.103923 -1.453580 15 1 0 -0.302973 1.784870 -2.030993 16 1 0 -0.267009 2.206747 -0.295923 17 1 0 2.000370 1.879842 -0.977357 18 1 0 1.667394 0.293664 -1.670961 19 1 0 2.657875 -0.056365 0.545115 20 1 0 1.514496 1.045483 1.299547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.056056 0.000000 3 C 2.844150 2.740071 0.000000 4 C 2.469698 3.320858 1.519907 0.000000 5 C 1.444665 2.768121 2.559536 1.591550 0.000000 6 C 1.442431 1.099499 2.591156 3.014782 2.537184 7 C 2.443093 2.134753 1.518656 2.515775 2.965866 8 H 2.762913 3.035168 2.170462 2.819282 3.384003 9 H 3.342425 2.379424 2.181671 3.475686 3.935738 10 C 2.513065 2.184240 3.944505 4.419949 3.878589 11 H 2.804056 2.552729 4.753151 5.051232 4.190170 12 H 2.809876 3.090670 4.259060 4.595753 4.186472 13 H 3.430815 2.500034 4.236243 5.023507 4.684438 14 H 1.090247 2.925527 3.820279 3.280652 2.184523 15 H 2.113756 3.758222 3.504833 2.231370 1.086339 16 H 2.078106 2.610368 2.794005 2.157342 1.097585 17 H 3.370602 4.092051 2.182791 1.089243 2.163330 18 H 2.800434 4.021719 2.167684 1.090822 2.192690 19 H 3.834640 3.738530 1.094756 2.139008 3.505162 20 H 3.262028 2.589399 1.092980 2.159315 2.863708 6 7 8 9 10 6 C 0.000000 7 C 1.608381 0.000000 8 H 2.204521 1.091421 0.000000 9 H 2.160759 1.089861 1.763977 0.000000 10 C 1.525430 2.607769 2.794824 2.774181 0.000000 11 H 2.169561 3.561531 3.813527 3.759730 1.090704 12 H 2.170841 2.870625 2.621830 3.164465 1.091424 13 H 2.157092 2.823007 3.093505 2.549065 1.089958 14 H 2.182302 3.258178 3.290253 4.138409 2.656280 15 H 3.449267 3.934341 4.170157 4.952291 4.622823 16 H 2.827122 3.363588 4.045115 4.149907 4.232366 17 H 3.977725 3.474702 3.840828 4.328639 5.438042 18 H 3.443897 2.821722 2.688949 3.840043 4.636517 19 H 3.532185 2.135277 2.458265 2.540099 4.734540 20 H 2.883488 2.158005 3.070496 2.474876 4.286525 11 12 13 14 15 11 H 0.000000 12 H 1.771377 0.000000 13 H 1.765194 1.766107 0.000000 14 H 2.715128 2.664297 3.720323 0.000000 15 H 4.807386 4.791867 5.534400 2.379551 0.000000 16 H 4.433760 4.773822 4.915903 2.921888 1.785984 17 H 6.012847 5.670714 6.014237 4.164439 2.534671 18 H 5.325453 4.551772 5.299308 3.328501 2.497131 19 H 5.642320 4.916083 4.904704 4.731167 4.335101 20 H 4.978085 4.830700 4.461528 4.334679 3.865538 16 17 18 19 20 16 H 0.000000 17 H 2.390026 0.000000 18 H 3.048365 1.762930 0.000000 19 H 3.792620 2.549340 2.452461 0.000000 20 H 2.658537 2.473160 3.067984 1.757997 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3961989 2.1891407 1.6028089 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.2419960460 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.955911 0.286335 -0.690833 2 H 2 1.4430 1.100 -0.970233 0.319646 1.364904 3 C 3 1.9255 1.100 1.628507 0.313104 0.496287 4 C 4 1.9255 1.100 1.410964 0.971915 -0.856030 5 C 5 1.9255 1.100 -0.109955 1.406922 -1.030978 6 C 6 1.9255 1.100 -0.855276 -0.422187 0.561555 7 C 7 1.9255 1.100 0.685732 -0.858024 0.710651 8 H 8 1.4430 1.100 0.878424 -1.661675 -0.002240 9 H 9 1.4430 1.100 0.760789 -1.274969 1.714802 10 C 10 1.9255 1.100 -1.815872 -1.594036 0.737511 11 H 11 1.4430 1.100 -2.852749 -1.261142 0.676665 12 H 12 1.4430 1.100 -1.650096 -2.354446 -0.027669 13 H 13 1.4430 1.100 -1.665551 -2.056382 1.713036 14 H 14 1.4430 1.100 -1.630119 -0.103923 -1.453580 15 H 15 1.4430 1.100 -0.302973 1.784870 -2.030993 16 H 16 1.4430 1.100 -0.267009 2.206747 -0.295923 17 H 17 1.4430 1.100 2.000370 1.879842 -0.977357 18 H 18 1.4430 1.100 1.667394 0.293664 -1.670961 19 H 19 1.4430 1.100 2.657875 -0.056365 0.545115 20 H 20 1.4430 1.100 1.514496 1.045483 1.299547 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.48D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000233 -0.000202 -0.000086 Rot= 1.000000 0.000015 0.000037 -0.000030 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5779632. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1363. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1361 948. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1363. Iteration 1 A^-1*A deviation from orthogonality is 8.41D-15 for 1266 1248. Error on total polarization charges = 0.00958 SCF Done: E(RB3LYP) = -274.432046646 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.80704906D+02 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 0.002642404 -0.002077217 -0.001181537 2 1 0.000039567 0.000059201 0.000113644 3 6 -0.000210768 -0.000194595 -0.000444000 4 6 -0.000277717 -0.000523800 -0.000395866 5 6 -0.001403604 0.001680137 0.001814324 6 6 -0.001459814 0.001501433 0.000928666 7 6 -0.000052927 -0.000101170 -0.000951225 8 1 -0.000064025 0.000022711 -0.000123843 9 1 -0.000104680 -0.000057524 -0.000091329 10 6 -0.000189003 0.000461230 0.000506345 11 1 -0.000035627 -0.000021310 0.000063169 12 1 0.000020848 0.000079794 0.000010132 13 1 0.000018919 0.000016060 0.000026385 14 1 0.001224761 -0.000899622 -0.000469856 15 1 -0.000026533 0.000201757 0.000158780 16 1 0.000090069 0.000004211 0.000288139 17 1 -0.000064969 -0.000026329 -0.000110740 18 1 -0.000126559 -0.000063364 -0.000044227 19 1 -0.000020292 -0.000038323 -0.000064111 20 1 -0.000000051 -0.000023280 -0.000032850 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642404 RMS 0.000719319 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000014( 1) 3 C 1 -0.000949( 2) 2 -0.002594( 20) 4 C 3 -0.001238( 3) 2 0.000681( 21) 1 0.001389( 38) 0 5 C 1 0.000032( 4) 4 0.000529( 22) 3 0.004479( 39) 0 6 C 1 0.000162( 5) 5 0.001346( 23) 4 0.011162( 40) 0 7 C 3 0.000072( 6) 4 -0.003989( 24) 6 0.001309( 41) 0 8 H 7 0.000051( 7) 3 -0.000031( 25) 6 -0.000252( 42) 0 9 H 7 -0.000089( 8) 3 0.000286( 26) 6 -0.000034( 43) 0 10 C 6 -0.000215( 9) 1 0.001049( 27) 2 -0.001760( 44) 0 11 H 10 0.000023( 10) 6 0.000084( 28) 9 -0.000131( 45) 0 12 H 10 -0.000060( 11) 6 -0.000113( 29) 11 -0.000032( 46) 0 13 H 10 0.000019( 12) 6 -0.000061( 30) 11 0.000015( 47) 0 14 H 1 -0.000414( 13) 5 -0.000056( 31) 6 0.002782( 48) 0 15 H 5 -0.000073( 14) 1 0.000261( 32) 4 0.000405( 49) 0 16 H 5 0.000172( 15) 1 -0.000136( 33) 4 0.000482( 50) 0 17 H 4 -0.000046( 16) 3 0.000252( 34) 5 0.000016( 51) 0 18 H 4 0.000040( 17) 3 0.000034( 35) 5 0.000273( 52) 0 19 H 3 -0.000009( 18) 4 -0.000088( 36) 7 -0.000125( 53) 0 20 H 3 -0.000040( 19) 4 -0.000012( 37) 7 0.000006( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011161693 RMS 0.001870795 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 100 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06444 NET REACTION COORDINATE UP TO THIS POINT = 0.70732 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952508 0.283758 -0.692236 2 1 0 -0.969622 0.320510 1.366598 3 6 0 1.628238 0.312862 0.495727 4 6 0 1.410609 0.971264 -0.856526 5 6 0 -0.111706 1.409032 -1.028704 6 6 0 -0.857105 -0.420305 0.562728 7 6 0 0.685657 -0.858146 0.709460 8 1 0 0.877451 -1.661333 -0.004095 9 1 0 0.759224 -1.275832 1.713441 10 6 0 -1.816113 -1.593457 0.738140 11 1 0 -2.853286 -1.261458 0.677613 12 1 0 -1.649802 -2.353259 -0.027515 13 1 0 -1.665259 -2.056145 1.713425 14 1 0 -1.612683 -0.117830 -1.461538 15 1 0 -0.303385 1.787833 -2.028618 16 1 0 -0.265651 2.206832 -0.291598 17 1 0 1.999400 1.879449 -0.979020 18 1 0 1.665481 0.292719 -1.671627 19 1 0 2.657577 -0.056943 0.544153 20 1 0 1.514489 1.045137 1.299051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.059233 0.000000 3 C 2.841188 2.739954 0.000000 4 C 2.466572 3.321335 1.519686 0.000000 5 C 1.444437 2.767376 2.559860 1.593339 0.000000 6 C 1.442130 1.098942 2.592094 3.015506 2.536680 7 C 2.439729 2.135651 1.518354 2.514878 2.965990 8 H 2.757837 3.036145 2.170473 2.818061 3.384582 9 H 3.339106 2.378553 2.182192 3.475410 3.935273 10 C 2.513111 2.185126 3.944156 4.419558 3.878361 11 H 2.806623 2.554508 4.753485 5.051676 4.190380 12 H 2.807478 3.091154 4.257643 4.594109 4.186042 13 H 3.430797 2.500538 4.235812 5.023029 4.684042 14 H 1.090381 2.933261 3.810505 3.269933 2.184395 15 H 2.114123 3.758244 3.504144 2.231224 1.086305 16 H 2.080984 2.608333 2.791740 2.157688 1.097045 17 H 3.367824 4.092348 2.183309 1.089256 2.163454 18 H 2.795201 4.021859 2.167768 1.090767 2.194971 19 H 3.831116 3.738377 1.094825 2.138701 3.505980 20 H 3.260520 2.588523 1.092929 2.159343 2.862756 6 7 8 9 10 6 C 0.000000 7 C 1.610388 0.000000 8 H 2.206836 1.091356 0.000000 9 H 2.160691 1.089886 1.764233 0.000000 10 C 1.525369 2.607749 2.794782 2.772085 0.000000 11 H 2.169210 3.561992 3.813531 3.758107 1.090695 12 H 2.170959 2.869297 2.620366 3.161515 1.091414 13 H 2.157125 2.823111 3.093723 2.546960 1.089962 14 H 2.181751 3.247102 3.272203 4.128850 2.656585 15 H 3.449283 3.934016 4.170110 4.951584 4.623464 16 H 2.825161 3.361724 4.043766 4.147227 4.231606 17 H 3.978126 3.474380 3.840103 4.329340 5.437634 18 H 3.444443 2.820306 2.687001 3.839315 4.635314 19 H 3.533465 2.134882 2.458352 2.540998 4.734175 20 H 2.883427 2.158023 3.070666 2.475690 4.285990 11 12 13 14 15 11 H 0.000000 12 H 1.771329 0.000000 13 H 1.765174 1.766178 0.000000 14 H 2.724508 2.656114 3.720244 0.000000 15 H 4.808727 4.792274 5.534777 2.380628 0.000000 16 H 4.434439 4.772844 4.914467 2.930410 1.787239 17 H 6.013177 5.669026 6.013975 4.155610 2.532365 18 H 5.324814 4.549220 5.298072 3.310445 2.497847 19 H 5.642542 4.914609 4.904174 4.718223 4.334703 20 H 4.978355 4.829245 4.460992 4.330421 3.863890 16 17 18 19 20 16 H 0.000000 17 H 2.389600 0.000000 18 H 3.049193 1.763213 0.000000 19 H 3.790570 2.550073 2.452795 0.000000 20 H 2.654919 2.474030 3.068201 1.758153 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3986318 2.1888662 1.6038850 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.2685306711 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.952508 0.283758 -0.692236 2 H 2 1.4430 1.100 -0.969622 0.320510 1.366598 3 C 3 1.9255 1.100 1.628238 0.312862 0.495727 4 C 4 1.9255 1.100 1.410609 0.971264 -0.856526 5 C 5 1.9255 1.100 -0.111706 1.409032 -1.028704 6 C 6 1.9255 1.100 -0.857105 -0.420305 0.562728 7 C 7 1.9255 1.100 0.685657 -0.858146 0.709460 8 H 8 1.4430 1.100 0.877451 -1.661333 -0.004095 9 H 9 1.4430 1.100 0.759224 -1.275832 1.713441 10 C 10 1.9255 1.100 -1.816113 -1.593457 0.738140 11 H 11 1.4430 1.100 -2.853286 -1.261458 0.677613 12 H 12 1.4430 1.100 -1.649802 -2.353259 -0.027515 13 H 13 1.4430 1.100 -1.665259 -2.056145 1.713425 14 H 14 1.4430 1.100 -1.612683 -0.117830 -1.461538 15 H 15 1.4430 1.100 -0.303385 1.787833 -2.028618 16 H 16 1.4430 1.100 -0.265651 2.206832 -0.291598 17 H 17 1.4430 1.100 1.999400 1.879449 -0.979020 18 H 18 1.4430 1.100 1.665481 0.292719 -1.671627 19 H 19 1.4430 1.100 2.657577 -0.056943 0.544153 20 H 20 1.4430 1.100 1.514489 1.045137 1.299051 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.48D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000227 -0.000200 -0.000087 Rot= 1.000000 0.000016 0.000038 -0.000030 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5796300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1375. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 962 507. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1375. Iteration 1 A^-1*A deviation from orthogonality is 4.45D-15 for 1270 1252. Error on total polarization charges = 0.00958 SCF Done: E(RB3LYP) = -274.432197839 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.81355371D+02 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 0.002853913 -0.002260285 -0.001291800 2 1 0.000027664 0.000070408 0.000114358 3 6 -0.000226507 -0.000210079 -0.000482980 4 6 -0.000323566 -0.000554630 -0.000437804 5 6 -0.001494570 0.001772482 0.001950063 6 6 -0.001561816 0.001595928 0.000972360 7 6 -0.000084115 -0.000103064 -0.001027544 8 1 -0.000069904 0.000024828 -0.000132930 9 1 -0.000113509 -0.000061267 -0.000099122 10 6 -0.000213273 0.000495548 0.000544166 11 1 -0.000039450 -0.000022962 0.000070663 12 1 0.000020806 0.000087846 0.000008663 13 1 0.000021330 0.000017118 0.000027663 14 1 0.001382785 -0.000909807 -0.000417275 15 1 -0.000028689 0.000216255 0.000170041 16 1 0.000078889 0.000002978 0.000302867 17 1 -0.000070026 -0.000028924 -0.000120045 18 1 -0.000136549 -0.000067653 -0.000047611 19 1 -0.000022835 -0.000040032 -0.000068083 20 1 -0.000000579 -0.000024687 -0.000035649 ------------------------------------------------------------------- Cartesian Forces: Max 0.002853913 RMS 0.000773022 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000022( 1) 3 C 1 -0.001074( 2) 2 -0.002748( 20) 4 C 3 -0.001327( 3) 2 0.000731( 21) 1 0.001499( 38) 0 5 C 1 0.000008( 4) 4 0.000451( 22) 3 0.004782( 39) 0 6 C 1 0.000162( 5) 5 0.001531( 23) 4 0.011925( 40) 0 7 C 3 0.000090( 6) 4 -0.004353( 24) 6 0.001365( 41) 0 8 H 7 0.000054( 7) 3 -0.000032( 25) 6 -0.000272( 42) 0 9 H 7 -0.000099( 8) 3 0.000310( 26) 6 -0.000040( 43) 0 10 C 6 -0.000224( 9) 1 0.001111( 27) 2 -0.001911( 44) 0 11 H 10 0.000026( 10) 6 0.000092( 28) 9 -0.000154( 45) 0 12 H 10 -0.000065( 11) 6 -0.000123( 29) 11 -0.000041( 46) 0 13 H 10 0.000021( 12) 6 -0.000066( 30) 11 0.000014( 47) 0 14 H 1 -0.000563( 13) 5 -0.000070( 31) 6 0.002919( 48) 0 15 H 5 -0.000078( 14) 1 0.000279( 32) 4 0.000434( 49) 0 16 H 5 0.000182( 15) 1 -0.000167( 33) 4 0.000486( 50) 0 17 H 4 -0.000050( 16) 3 0.000273( 34) 5 0.000018( 51) 0 18 H 4 0.000043( 17) 3 0.000038( 35) 5 0.000294( 52) 0 19 H 3 -0.000011( 18) 4 -0.000093( 36) 7 -0.000133( 53) 0 20 H 3 -0.000043( 19) 4 -0.000014( 37) 7 0.000008( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011925090 RMS 0.002002335 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 100 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 0.77177 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.949016 0.281174 -0.693605 2 1 0 -0.969203 0.321457 1.368174 3 6 0 1.627965 0.312620 0.495158 4 6 0 1.410223 0.970623 -0.857038 5 6 0 -0.113445 1.411111 -1.026421 6 6 0 -0.858933 -0.418437 0.563874 7 6 0 0.685548 -0.858259 0.708260 8 1 0 0.876454 -1.660984 -0.005958 9 1 0 0.757636 -1.276694 1.712063 10 6 0 -1.816367 -1.592876 0.738772 11 1 0 -2.853840 -1.261775 0.678610 12 1 0 -1.649538 -2.352044 -0.027385 13 1 0 -1.664943 -2.055911 1.713807 14 1 0 -1.594944 -0.131423 -1.469108 15 1 0 -0.303809 1.790782 -2.026231 16 1 0 -0.264527 2.206895 -0.287326 17 1 0 1.998423 1.879049 -0.980708 18 1 0 1.663545 0.291777 -1.672302 19 1 0 2.657272 -0.057514 0.543196 20 1 0 1.514473 1.044792 1.298544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.062271 0.000000 3 C 2.838130 2.739985 0.000000 4 C 2.463343 3.321845 1.519479 0.000000 5 C 1.444196 2.766541 2.560156 1.595081 0.000000 6 C 1.441813 1.098408 2.593035 3.016214 2.536146 7 C 2.436254 2.136683 1.518065 2.513986 2.966066 8 H 2.752667 3.037229 2.170484 2.816843 3.385116 9 H 3.335694 2.377881 2.182717 3.475139 3.934765 10 C 2.513178 2.185979 3.943816 4.419165 3.878116 11 H 2.809274 2.556165 4.753836 5.052133 4.190610 12 H 2.805070 3.091610 4.256233 4.592448 4.185569 13 H 3.430765 2.501079 4.235362 5.022529 4.683613 14 H 1.090350 2.940548 3.800350 3.258859 2.184083 15 H 2.114498 3.758144 3.503444 2.231049 1.086282 16 H 2.083744 2.606170 2.789640 2.158177 1.096521 17 H 3.364971 4.092693 2.183831 1.089270 2.163572 18 H 2.789881 4.022031 2.167852 1.090715 2.197217 19 H 3.827493 3.738386 1.094888 2.138423 3.506770 20 H 3.258918 2.587799 1.092879 2.159376 2.861777 6 7 8 9 10 6 C 0.000000 7 C 1.612362 0.000000 8 H 2.209118 1.091293 0.000000 9 H 2.160611 1.089911 1.764481 0.000000 10 C 1.525312 2.607714 2.794735 2.769974 0.000000 11 H 2.168879 3.562439 3.813541 3.756462 1.090687 12 H 2.171055 2.867960 2.618904 3.158567 1.091405 13 H 2.157155 2.823172 3.093906 2.544812 1.089965 14 H 2.181079 3.235717 3.253947 4.118996 2.656993 15 H 3.449269 3.933661 4.170038 4.950850 4.624091 16 H 2.823159 3.359912 4.042462 4.144608 4.230762 17 H 3.978525 3.474062 3.839373 4.330044 5.437232 18 H 3.444965 2.818889 2.685050 3.838581 4.634111 19 H 3.534741 2.134511 2.458456 2.541903 4.733818 20 H 2.883372 2.158044 3.070834 2.476509 4.285455 11 12 13 14 15 11 H 0.000000 12 H 1.771288 0.000000 13 H 1.765152 1.766262 0.000000 14 H 2.734083 2.648151 3.720148 0.000000 15 H 4.810086 4.792638 5.535125 2.381656 0.000000 16 H 4.435002 4.771766 4.912964 2.938426 1.788430 17 H 6.013532 5.667327 6.013698 4.146422 2.530056 18 H 5.324197 4.546654 5.296811 3.292132 2.498553 19 H 5.642778 4.913151 4.903618 4.704909 4.334300 20 H 4.978627 4.827789 4.460435 4.325719 3.862224 16 17 18 19 20 16 H 0.000000 17 H 2.389394 0.000000 18 H 3.050130 1.763484 0.000000 19 H 3.788697 2.550812 2.453147 0.000000 20 H 2.651473 2.474911 3.068416 1.758300 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4012286 2.1885993 1.6049920 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.2981981944 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.949016 0.281174 -0.693605 2 H 2 1.4430 1.100 -0.969203 0.321457 1.368174 3 C 3 1.9255 1.100 1.627965 0.312620 0.495158 4 C 4 1.9255 1.100 1.410223 0.970623 -0.857038 5 C 5 1.9255 1.100 -0.113445 1.411111 -1.026421 6 C 6 1.9255 1.100 -0.858933 -0.418437 0.563874 7 C 7 1.9255 1.100 0.685548 -0.858259 0.708260 8 H 8 1.4430 1.100 0.876454 -1.660984 -0.005958 9 H 9 1.4430 1.100 0.757636 -1.276694 1.712063 10 C 10 1.9255 1.100 -1.816367 -1.592876 0.738772 11 H 11 1.4430 1.100 -2.853840 -1.261775 0.678610 12 H 12 1.4430 1.100 -1.649538 -2.352044 -0.027385 13 H 13 1.4430 1.100 -1.664943 -2.055911 1.713807 14 H 14 1.4430 1.100 -1.594944 -0.131423 -1.469108 15 H 15 1.4430 1.100 -0.303809 1.790782 -2.026231 16 H 16 1.4430 1.100 -0.264527 2.206895 -0.287326 17 H 17 1.4430 1.100 1.998423 1.879049 -0.980708 18 H 18 1.4430 1.100 1.663545 0.291777 -1.672302 19 H 19 1.4430 1.100 2.657272 -0.057514 0.543196 20 H 20 1.4430 1.100 1.514473 1.044792 1.298544 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.48D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000223 -0.000193 -0.000084 Rot= 1.000000 0.000015 0.000038 -0.000029 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5779632. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 407. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1383 1187. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1353. Iteration 1 A^-1*A deviation from orthogonality is 8.11D-15 for 1269 1251. Error on total polarization charges = 0.00957 SCF Done: E(RB3LYP) = -274.432358915 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.82005784D+02 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 0.003108924 -0.002384367 -0.001320333 2 1 0.000016519 0.000079914 0.000112803 3 6 -0.000241336 -0.000224632 -0.000520683 4 6 -0.000370746 -0.000576450 -0.000475251 5 6 -0.001566722 0.001850564 0.002073019 6 6 -0.001651755 0.001676048 0.001007561 7 6 -0.000120035 -0.000101851 -0.001096710 8 1 -0.000076042 0.000026746 -0.000141179 9 1 -0.000121241 -0.000064803 -0.000105897 10 6 -0.000238800 0.000526261 0.000577605 11 1 -0.000043129 -0.000024232 0.000078536 12 1 0.000018795 0.000094760 0.000007479 13 1 0.000024902 0.000017677 0.000028435 14 1 0.001471140 -0.000953673 -0.000434236 15 1 -0.000031568 0.000225573 0.000180632 16 1 0.000067504 0.000002621 0.000317656 17 1 -0.000074238 -0.000031145 -0.000128424 18 1 -0.000146505 -0.000070925 -0.000051006 19 1 -0.000024438 -0.000041950 -0.000071632 20 1 -0.000001227 -0.000026137 -0.000038376 ------------------------------------------------------------------- Cartesian Forces: Max 0.003108924 RMS 0.000820603 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000033( 1) 3 C 1 -0.001195( 2) 2 -0.002943( 20) 4 C 3 -0.001416( 3) 2 0.000780( 21) 1 0.001607( 38) 0 5 C 1 -0.000015( 4) 4 0.000347( 22) 3 0.005081( 39) 0 6 C 1 0.000163( 5) 5 0.001724( 23) 4 0.012660( 40) 0 7 C 3 0.000109( 6) 4 -0.004701( 24) 6 0.001403( 41) 0 8 H 7 0.000057( 7) 3 -0.000032( 25) 6 -0.000291( 42) 0 9 H 7 -0.000109( 8) 3 0.000332( 26) 6 -0.000049( 43) 0 10 C 6 -0.000230( 9) 1 0.001166( 27) 2 -0.002056( 44) 0 11 H 10 0.000029( 10) 6 0.000100( 28) 9 -0.000182( 45) 0 12 H 10 -0.000069( 11) 6 -0.000129( 29) 11 -0.000051( 46) 0 13 H 10 0.000021( 12) 6 -0.000073( 30) 11 0.000011( 47) 0 14 H 1 -0.000608( 13) 5 -0.000083( 31) 6 0.003080( 48) 0 15 H 5 -0.000084( 14) 1 0.000289( 32) 4 0.000458( 49) 0 16 H 5 0.000193( 15) 1 -0.000198( 33) 4 0.000489( 50) 0 17 H 4 -0.000054( 16) 3 0.000291( 34) 5 0.000020( 51) 0 18 H 4 0.000045( 17) 3 0.000043( 35) 5 0.000315( 52) 0 19 H 3 -0.000013( 18) 4 -0.000098( 36) 7 -0.000139( 53) 0 20 H 3 -0.000046( 19) 4 -0.000016( 37) 7 0.000009( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.012660263 RMS 0.002130983 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 100 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06444 NET REACTION COORDINATE UP TO THIS POINT = 0.83621 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945443 0.278595 -0.694932 2 1 0 -0.968957 0.322473 1.369640 3 6 0 1.627692 0.312375 0.494579 4 6 0 1.409806 0.969996 -0.857562 5 6 0 -0.115165 1.413159 -1.024131 6 6 0 -0.860757 -0.416587 0.564994 7 6 0 0.685404 -0.858365 0.707051 8 1 0 0.875431 -1.660630 -0.007826 9 1 0 0.756032 -1.277553 1.710673 10 6 0 -1.816636 -1.592294 0.739406 11 1 0 -2.854412 -1.262089 0.679663 12 1 0 -1.649320 -2.350807 -0.027282 13 1 0 -1.664594 -2.055684 1.714178 14 1 0 -1.576970 -0.144800 -1.476417 15 1 0 -0.304246 1.793689 -2.023839 16 1 0 -0.263617 2.206947 -0.283111 17 1 0 1.997442 1.878643 -0.982412 18 1 0 1.661586 0.290845 -1.672985 19 1 0 2.656963 -0.058078 0.542244 20 1 0 1.514449 1.044446 1.298028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.065172 0.000000 3 C 2.834979 2.740150 0.000000 4 C 2.460016 3.322383 1.519284 0.000000 5 C 1.443942 2.765627 2.560421 1.596770 0.000000 6 C 1.441480 1.097894 2.593979 3.016908 2.535586 7 C 2.432673 2.137829 1.517789 2.513100 2.966095 8 H 2.747415 3.038400 2.170497 2.815635 3.385606 9 H 3.332199 2.377388 2.183242 3.474870 3.934217 10 C 2.513271 2.186798 3.943488 4.418774 3.877862 11 H 2.812007 2.557703 4.754204 5.052605 4.190864 12 H 2.802670 3.092040 4.254843 4.590790 4.185066 13 H 3.430722 2.501649 4.234888 5.022004 4.683155 14 H 1.090325 2.947552 3.789947 3.247550 2.183729 15 H 2.114861 3.757927 3.502728 2.230839 1.086265 16 H 2.086390 2.603907 2.787697 2.158793 1.096014 17 H 3.362048 4.093084 2.184356 1.089286 2.163683 18 H 2.784482 4.022229 2.167936 1.090667 2.199419 19 H 3.823778 3.738542 1.094945 2.138175 3.507529 20 H 3.257220 2.587214 1.092832 2.159412 2.860771 6 7 8 9 10 6 C 0.000000 7 C 1.614300 0.000000 8 H 2.211360 1.091233 0.000000 9 H 2.160521 1.089937 1.764721 0.000000 10 C 1.525258 2.607663 2.794682 2.767858 0.000000 11 H 2.168567 3.562870 3.813555 3.754800 1.090680 12 H 2.171136 2.866631 2.617459 3.155643 1.091397 13 H 2.157178 2.823184 3.094041 2.542622 1.089967 14 H 2.180410 3.224135 3.235548 4.108962 2.657545 15 H 3.449214 3.933263 4.169924 4.950080 4.624687 16 H 2.821132 3.358154 4.041207 4.142052 4.229850 17 H 3.978925 3.473750 3.838643 4.330748 5.436842 18 H 3.445465 2.817479 2.683104 3.837843 4.632912 19 H 3.536015 2.134165 2.458578 2.542810 4.733474 20 H 2.883324 2.158067 3.070998 2.477327 4.284925 11 12 13 14 15 11 H 0.000000 12 H 1.771249 0.000000 13 H 1.765130 1.766356 0.000000 14 H 2.743879 2.640397 3.720088 0.000000 15 H 4.811450 4.792944 5.535431 2.382696 0.000000 16 H 4.435466 4.770612 4.911407 2.946114 1.789572 17 H 6.013915 5.665633 6.013405 4.137002 2.527756 18 H 5.323607 4.544091 5.295521 3.273633 2.499226 19 H 5.643029 4.911725 4.903031 4.691343 4.333887 20 H 4.978898 4.826347 4.459854 4.320731 3.860546 16 17 18 19 20 16 H 0.000000 17 H 2.389392 0.000000 18 H 3.051164 1.763744 0.000000 19 H 3.786995 2.551555 2.453520 0.000000 20 H 2.648193 2.475797 3.068628 1.758438 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4039724 2.1883340 1.6061247 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.3301719107 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.945443 0.278595 -0.694932 2 H 2 1.4430 1.100 -0.968957 0.322473 1.369640 3 C 3 1.9255 1.100 1.627692 0.312375 0.494579 4 C 4 1.9255 1.100 1.409806 0.969996 -0.857562 5 C 5 1.9255 1.100 -0.115165 1.413159 -1.024131 6 C 6 1.9255 1.100 -0.860757 -0.416587 0.564994 7 C 7 1.9255 1.100 0.685404 -0.858365 0.707051 8 H 8 1.4430 1.100 0.875431 -1.660630 -0.007826 9 H 9 1.4430 1.100 0.756032 -1.277553 1.710673 10 C 10 1.9255 1.100 -1.816636 -1.592294 0.739406 11 H 11 1.4430 1.100 -2.854412 -1.262089 0.679663 12 H 12 1.4430 1.100 -1.649320 -2.350807 -0.027282 13 H 13 1.4430 1.100 -1.664594 -2.055684 1.714178 14 H 14 1.4430 1.100 -1.576970 -0.144800 -1.476417 15 H 15 1.4430 1.100 -0.304246 1.793689 -2.023839 16 H 16 1.4430 1.100 -0.263617 2.206947 -0.283111 17 H 17 1.4430 1.100 1.997442 1.878643 -0.982412 18 H 18 1.4430 1.100 1.661586 0.290845 -1.672985 19 H 19 1.4430 1.100 2.656963 -0.058078 0.542244 20 H 20 1.4430 1.100 1.514449 1.044446 1.298028 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.47D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000218 -0.000188 -0.000083 Rot= 1.000000 0.000015 0.000038 -0.000029 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5779632. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1378. Iteration 1 A*A^-1 deviation from orthogonality is 4.70D-15 for 1378 414. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1378. Iteration 1 A^-1*A deviation from orthogonality is 7.02D-15 for 1269 1251. Error on total polarization charges = 0.00957 SCF Done: E(RB3LYP) = -274.432528955 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.82653237D+02 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 0.003347067 -0.002497988 -0.001341136 2 1 0.000004604 0.000089014 0.000110695 3 6 -0.000254387 -0.000238500 -0.000556278 4 6 -0.000417896 -0.000590910 -0.000508652 5 6 -0.001625574 0.001915640 0.002183470 6 6 -0.001733028 0.001743298 0.001033814 7 6 -0.000158922 -0.000098488 -0.001159824 8 1 -0.000082211 0.000028502 -0.000148761 9 1 -0.000128629 -0.000067761 -0.000112297 10 6 -0.000265465 0.000553115 0.000607936 11 1 -0.000046816 -0.000024976 0.000086873 12 1 0.000015608 0.000101228 0.000005910 13 1 0.000029086 0.000017819 0.000028915 14 1 0.001557408 -0.000987806 -0.000444846 15 1 -0.000033986 0.000232715 0.000189901 16 1 0.000055045 0.000002969 0.000330242 17 1 -0.000078065 -0.000033076 -0.000135895 18 1 -0.000156078 -0.000073387 -0.000054292 19 1 -0.000025963 -0.000043757 -0.000074853 20 1 -0.000001798 -0.000027654 -0.000040924 ------------------------------------------------------------------- Cartesian Forces: Max 0.003347067 RMS 0.000863619 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000045( 1) 3 C 1 -0.001311( 2) 2 -0.003147( 20) 4 C 3 -0.001502( 3) 2 0.000830( 21) 1 0.001717( 38) 0 5 C 1 -0.000038( 4) 4 0.000205( 22) 3 0.005356( 39) 0 6 C 1 0.000163( 5) 5 0.001930( 23) 4 0.013330( 40) 0 7 C 3 0.000129( 6) 4 -0.005035( 24) 6 0.001427( 41) 0 8 H 7 0.000060( 7) 3 -0.000031( 25) 6 -0.000310( 42) 0 9 H 7 -0.000118( 8) 3 0.000353( 26) 6 -0.000058( 43) 0 10 C 6 -0.000231( 9) 1 0.001212( 27) 2 -0.002195( 44) 0 11 H 10 0.000031( 10) 6 0.000106( 28) 9 -0.000214( 45) 0 12 H 10 -0.000073( 11) 6 -0.000133( 29) 11 -0.000063( 46) 0 13 H 10 0.000022( 12) 6 -0.000079( 30) 11 0.000006( 47) 0 14 H 1 -0.000658( 13) 5 -0.000100( 31) 6 0.003222( 48) 0 15 H 5 -0.000089( 14) 1 0.000297( 32) 4 0.000476( 49) 0 16 H 5 0.000204( 15) 1 -0.000228( 33) 4 0.000487( 50) 0 17 H 4 -0.000057( 16) 3 0.000308( 34) 5 0.000022( 51) 0 18 H 4 0.000047( 17) 3 0.000049( 35) 5 0.000334( 52) 0 19 H 3 -0.000014( 18) 4 -0.000102( 36) 7 -0.000146( 53) 0 20 H 3 -0.000048( 19) 4 -0.000017( 37) 7 0.000011( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.013329646 RMS 0.002250438 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 100 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 0.90066 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.941795 0.276023 -0.696217 2 1 0 -0.968878 0.323550 1.371002 3 6 0 1.627419 0.312128 0.493991 4 6 0 1.409359 0.969385 -0.858095 5 6 0 -0.116862 1.415174 -1.021836 6 6 0 -0.862579 -0.414756 0.566087 7 6 0 0.685226 -0.858461 0.705835 8 1 0 0.874379 -1.660269 -0.009697 9 1 0 0.754410 -1.278406 1.709269 10 6 0 -1.816920 -1.591712 0.740042 11 1 0 -2.855001 -1.262398 0.680776 12 1 0 -1.649157 -2.349549 -0.027205 13 1 0 -1.664207 -2.055468 1.714538 14 1 0 -1.558753 -0.157951 -1.483478 15 1 0 -0.304690 1.796545 -2.021449 16 1 0 -0.262912 2.206992 -0.278956 17 1 0 1.996458 1.878235 -0.984127 18 1 0 1.659602 0.289929 -1.673676 19 1 0 2.656648 -0.058638 0.541296 20 1 0 1.514420 1.044097 1.297504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.067943 0.000000 3 C 2.831741 2.740444 0.000000 4 C 2.456599 3.322949 1.519103 0.000000 5 C 1.443678 2.764643 2.560655 1.598402 0.000000 6 C 1.441132 1.097399 2.594927 3.017589 2.535003 7 C 2.428992 2.139078 1.517525 2.512223 2.966076 8 H 2.742084 3.039649 2.170512 2.814438 3.386050 9 H 3.328622 2.377059 2.183769 3.474605 3.933628 10 C 2.513389 2.187583 3.943174 4.418386 3.877600 11 H 2.814820 2.559122 4.754588 5.053093 4.191144 12 H 2.800280 3.092446 4.253483 4.589142 4.184538 13 H 3.430666 2.502244 4.234388 5.021452 4.682668 14 H 1.090298 2.954294 3.779291 3.235997 2.183320 15 H 2.115213 3.757603 3.501995 2.230593 1.086254 16 H 2.088930 2.601558 2.785911 2.159528 1.095526 17 H 3.359063 4.093519 2.184883 1.089302 2.163786 18 H 2.779008 4.022450 2.168020 1.090621 2.201567 19 H 3.819978 3.738839 1.094997 2.137957 3.508257 20 H 3.255434 2.586765 1.092786 2.159451 2.859740 6 7 8 9 10 6 C 0.000000 7 C 1.616200 0.000000 8 H 2.213561 1.091175 0.000000 9 H 2.160419 1.089964 1.764953 0.000000 10 C 1.525206 2.607598 2.794620 2.765738 0.000000 11 H 2.168271 3.563286 3.813572 3.753120 1.090675 12 H 2.171203 2.865316 2.616037 3.152749 1.091389 13 H 2.157193 2.823144 3.094122 2.540386 1.089969 14 H 2.179753 3.212358 3.217005 4.098753 2.658263 15 H 3.449120 3.932819 4.169761 4.949270 4.625252 16 H 2.819089 3.356453 4.040005 4.139563 4.228883 17 H 3.979330 3.473443 3.837914 4.331449 5.436465 18 H 3.445942 2.816075 2.681170 3.837104 4.631719 19 H 3.537286 2.133845 2.458719 2.543719 4.733142 20 H 2.883287 2.158092 3.071160 2.478142 4.284400 11 12 13 14 15 11 H 0.000000 12 H 1.771213 0.000000 13 H 1.765111 1.766460 0.000000 14 H 2.753917 2.632870 3.720080 0.000000 15 H 4.812820 4.793192 5.535692 2.383724 0.000000 16 H 4.435841 4.769394 4.909808 2.953478 1.790669 17 H 6.014328 5.663954 6.013093 4.127340 2.525469 18 H 5.323045 4.541541 5.294203 3.254931 2.499856 19 H 5.643295 4.910339 4.902409 4.677518 4.333461 20 H 4.979168 4.824926 4.459248 4.315457 3.858857 16 17 18 19 20 16 H 0.000000 17 H 2.389582 0.000000 18 H 3.052284 1.763992 0.000000 19 H 3.785462 2.552302 2.453916 0.000000 20 H 2.645081 2.476688 3.068837 1.758568 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4068639 2.1880681 1.6072808 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.3643795755 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.941795 0.276023 -0.696217 2 H 2 1.4430 1.100 -0.968878 0.323550 1.371002 3 C 3 1.9255 1.100 1.627419 0.312128 0.493991 4 C 4 1.9255 1.100 1.409359 0.969385 -0.858095 5 C 5 1.9255 1.100 -0.116862 1.415174 -1.021836 6 C 6 1.9255 1.100 -0.862579 -0.414756 0.566087 7 C 7 1.9255 1.100 0.685226 -0.858461 0.705835 8 H 8 1.4430 1.100 0.874379 -1.660269 -0.009697 9 H 9 1.4430 1.100 0.754410 -1.278406 1.709269 10 C 10 1.9255 1.100 -1.816920 -1.591712 0.740042 11 H 11 1.4430 1.100 -2.855001 -1.262398 0.680776 12 H 12 1.4430 1.100 -1.649157 -2.349549 -0.027205 13 H 13 1.4430 1.100 -1.664207 -2.055468 1.714538 14 H 14 1.4430 1.100 -1.558753 -0.157951 -1.483478 15 H 15 1.4430 1.100 -0.304690 1.796545 -2.021449 16 H 16 1.4430 1.100 -0.262912 2.206992 -0.278956 17 H 17 1.4430 1.100 1.996458 1.878235 -0.984127 18 H 18 1.4430 1.100 1.659602 0.289929 -1.673676 19 H 19 1.4430 1.100 2.656648 -0.058638 0.541296 20 H 20 1.4430 1.100 1.514420 1.044097 1.297504 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.47D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000214 -0.000184 -0.000082 Rot= 1.000000 0.000015 0.000039 -0.000028 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5779632. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 411. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1202 110. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 411. Iteration 1 A^-1*A deviation from orthogonality is 4.78D-15 for 1270 1252. Error on total polarization charges = 0.00957 SCF Done: E(RB3LYP) = -274.432707020 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.83293794D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=653394279. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 9.56D-02 1.19D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 3.82D-03 8.72D-03. 57 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 5.05D-05 1.20D-03. 57 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 1.40D-07 5.83D-05. 57 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 1.78D-10 1.33D-06. 31 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 1.80D-13 4.39D-08. 1 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 2.67D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 317 with 63 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 0.003577062 -0.002598323 -0.001352678 2 1 -0.000008253 0.000097611 0.000107347 3 6 -0.000265479 -0.000251727 -0.000589520 4 6 -0.000464915 -0.000598472 -0.000538379 5 6 -0.001672420 0.001968100 0.002282299 6 6 -0.001806456 0.001797554 0.001051324 7 6 -0.000200454 -0.000093346 -0.001217635 8 1 -0.000088229 0.000030152 -0.000155479 9 1 -0.000135487 -0.000070224 -0.000118053 10 6 -0.000292735 0.000576290 0.000635406 11 1 -0.000049117 -0.000024911 0.000094742 12 1 0.000011356 0.000107015 0.000004049 13 1 0.000033612 0.000017546 0.000028992 14 1 0.001631933 -0.001014162 -0.000449923 15 1 -0.000035965 0.000237700 0.000197738 16 1 0.000041383 0.000003452 0.000340120 17 1 -0.000081282 -0.000034686 -0.000142347 18 1 -0.000164985 -0.000074948 -0.000057227 19 1 -0.000027382 -0.000045441 -0.000077660 20 1 -0.000002187 -0.000029180 -0.000043115 ------------------------------------------------------------------- Cartesian Forces: Max 0.003577062 RMS 0.000902362 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000057( 1) 3 C 1 -0.001422( 2) 2 -0.003344( 20) 4 C 3 -0.001584( 3) 2 0.000879( 21) 1 0.001829( 38) 0 5 C 1 -0.000060( 4) 4 0.000036( 22) 3 0.005599( 39) 0 6 C 1 0.000162( 5) 5 0.002146( 23) 4 0.013920( 40) 0 7 C 3 0.000149( 6) 4 -0.005351( 24) 6 0.001437( 41) 0 8 H 7 0.000062( 7) 3 -0.000029( 25) 6 -0.000327( 42) 0 9 H 7 -0.000128( 8) 3 0.000373( 26) 6 -0.000068( 43) 0 10 C 6 -0.000230( 9) 1 0.001250( 27) 2 -0.002326( 44) 0 11 H 10 0.000033( 10) 6 0.000110( 28) 9 -0.000248( 45) 0 12 H 10 -0.000076( 11) 6 -0.000134( 29) 11 -0.000075( 46) 0 13 H 10 0.000023( 12) 6 -0.000086( 30) 11 -0.000000( 47) 0 14 H 1 -0.000705( 13) 5 -0.000115( 31) 6 0.003338( 48) 0 15 H 5 -0.000094( 14) 1 0.000302( 32) 4 0.000491( 49) 0 16 H 5 0.000213( 15) 1 -0.000256( 33) 4 0.000480( 50) 0 17 H 4 -0.000059( 16) 3 0.000322( 34) 5 0.000024( 51) 0 18 H 4 0.000048( 17) 3 0.000055( 35) 5 0.000351( 52) 0 19 H 3 -0.000014( 18) 4 -0.000106( 36) 7 -0.000152( 53) 0 20 H 3 -0.000051( 19) 4 -0.000018( 37) 7 0.000012( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.013920476 RMS 0.002358366 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 100 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 0.96511 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938064 0.273458 -0.697458 2 1 0 -0.968991 0.324697 1.372247 3 6 0 1.627147 0.311876 0.493391 4 6 0 1.408878 0.968793 -0.858638 5 6 0 -0.118537 1.417154 -1.019535 6 6 0 -0.864400 -0.412949 0.567145 7 6 0 0.685011 -0.858547 0.704607 8 1 0 0.873300 -1.659906 -0.011571 9 1 0 0.752772 -1.279249 1.707852 10 6 0 -1.817221 -1.591133 0.740681 11 1 0 -2.855601 -1.262691 0.681942 12 1 0 -1.649054 -2.348271 -0.027156 13 1 0 -1.663781 -2.055264 1.714885 14 1 0 -1.540230 -0.170811 -1.490185 15 1 0 -0.305135 1.799336 -2.019066 16 1 0 -0.262442 2.207040 -0.274877 17 1 0 1.995477 1.877825 -0.985845 18 1 0 1.657598 0.289034 -1.674377 19 1 0 2.656331 -0.059193 0.540356 20 1 0 1.514388 1.043742 1.296974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.070570 0.000000 3 C 2.828410 2.740891 0.000000 4 C 2.453081 3.323548 1.518935 0.000000 5 C 1.443398 2.763577 2.560859 1.599973 0.000000 6 C 1.440764 1.096927 2.595885 3.018255 2.534392 7 C 2.425199 2.140451 1.517275 2.511353 2.966002 8 H 2.736672 3.040993 2.170529 2.813259 3.386448 9 H 3.324957 2.376918 2.184290 3.474340 3.932990 10 C 2.513535 2.188327 3.942875 4.418004 3.877328 11 H 2.817702 2.560395 4.754981 5.053582 4.191433 12 H 2.797905 3.092827 4.252158 4.587508 4.183984 13 H 3.430599 2.502868 4.233864 5.020874 4.682149 14 H 1.090136 2.960635 3.768267 3.224095 2.182740 15 H 2.115550 3.757163 3.501241 2.230299 1.086252 16 H 2.091358 2.599124 2.784319 2.160404 1.095054 17 H 3.356013 4.094004 2.185406 1.089320 2.163887 18 H 2.773459 4.022705 2.168102 1.090579 2.203662 19 H 3.816087 3.739301 1.095043 2.137775 3.508954 20 H 3.253555 2.586477 1.092743 2.159494 2.858688 6 7 8 9 10 6 C 0.000000 7 C 1.618063 0.000000 8 H 2.215720 1.091118 0.000000 9 H 2.160309 1.089992 1.765174 0.000000 10 C 1.525155 2.607517 2.794551 2.763613 0.000000 11 H 2.167976 3.563675 3.813587 3.751416 1.090668 12 H 2.171255 2.864020 2.614643 3.149894 1.091381 13 H 2.157201 2.823050 3.094146 2.538105 1.089971 14 H 2.178987 3.200279 3.198254 4.088268 2.659097 15 H 3.448981 3.932318 4.169544 4.948411 4.625785 16 H 2.817037 3.354829 4.038875 4.137159 4.227861 17 H 3.979738 3.473137 3.837190 4.332139 5.436103 18 H 3.446400 2.814682 2.679256 3.836364 4.630539 19 H 3.538561 2.133553 2.458883 2.544625 4.732825 20 H 2.883268 2.158118 3.071319 2.478945 4.283882 11 12 13 14 15 11 H 0.000000 12 H 1.771175 0.000000 13 H 1.765100 1.766572 0.000000 14 H 2.764152 2.625572 3.720067 0.000000 15 H 4.814180 4.793378 5.535906 2.384671 0.000000 16 H 4.436103 4.768115 4.908171 2.960387 1.791714 17 H 6.014757 5.662294 6.012761 4.117340 2.523196 18 H 5.322504 4.539016 5.292862 3.235968 2.500428 19 H 5.643567 4.909001 4.901753 4.663334 4.333019 20 H 4.979428 4.823530 4.458615 4.309767 3.857163 16 17 18 19 20 16 H 0.000000 17 H 2.389991 0.000000 18 H 3.053506 1.764226 0.000000 19 H 3.784132 2.553049 2.454338 0.000000 20 H 2.642178 2.477580 3.069042 1.758684 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4099320 2.1878058 1.6084632 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.4017310584 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.938064 0.273458 -0.697458 2 H 2 1.4430 1.100 -0.968991 0.324697 1.372247 3 C 3 1.9255 1.100 1.627147 0.311876 0.493391 4 C 4 1.9255 1.100 1.408878 0.968793 -0.858638 5 C 5 1.9255 1.100 -0.118537 1.417154 -1.019535 6 C 6 1.9255 1.100 -0.864400 -0.412949 0.567145 7 C 7 1.9255 1.100 0.685011 -0.858547 0.704607 8 H 8 1.4430 1.100 0.873300 -1.659906 -0.011571 9 H 9 1.4430 1.100 0.752772 -1.279249 1.707852 10 C 10 1.9255 1.100 -1.817221 -1.591133 0.740681 11 H 11 1.4430 1.100 -2.855601 -1.262691 0.681942 12 H 12 1.4430 1.100 -1.649054 -2.348271 -0.027156 13 H 13 1.4430 1.100 -1.663781 -2.055264 1.714885 14 H 14 1.4430 1.100 -1.540230 -0.170811 -1.490185 15 H 15 1.4430 1.100 -0.305135 1.799336 -2.019066 16 H 16 1.4430 1.100 -0.262442 2.207040 -0.274877 17 H 17 1.4430 1.100 1.995477 1.877825 -0.985845 18 H 18 1.4430 1.100 1.657598 0.289034 -1.674377 19 H 19 1.4430 1.100 2.656331 -0.059193 0.540356 20 H 20 1.4430 1.100 1.514388 1.043742 1.296974 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.46D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000210 -0.000178 -0.000080 Rot= 1.000000 0.000015 0.000039 -0.000028 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5804643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 406. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1253 66. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1372. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 1271 1253. Error on total polarization charges = 0.00956 SCF Done: E(RB3LYP) = -274.432891928 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.83920972D+02 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 0.003838875 -0.002655737 -0.001297609 2 1 -0.000018725 0.000103564 0.000103280 3 6 -0.000276680 -0.000263281 -0.000619935 4 6 -0.000509282 -0.000596349 -0.000560564 5 6 -0.001703453 0.002012000 0.002364564 6 6 -0.001868476 0.001840238 0.001066493 7 6 -0.000243091 -0.000085223 -0.001266067 8 1 -0.000094759 0.000031652 -0.000161919 9 1 -0.000142154 -0.000072429 -0.000123375 10 6 -0.000318815 0.000595881 0.000656196 11 1 -0.000051842 -0.000024073 0.000102569 12 1 0.000006351 0.000111647 0.000002815 13 1 0.000038074 0.000017276 0.000029101 14 1 0.001642046 -0.001067904 -0.000514510 15 1 -0.000038455 0.000239291 0.000205118 16 1 0.000029697 0.000004011 0.000348887 17 1 -0.000084321 -0.000035779 -0.000148171 18 1 -0.000174220 -0.000075960 -0.000060551 19 1 -0.000028130 -0.000047756 -0.000080755 20 1 -0.000002640 -0.000031068 -0.000045568 ------------------------------------------------------------------- Cartesian Forces: Max 0.003838875 RMS 0.000936136 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000071( 1) 3 C 1 -0.001527( 2) 2 -0.003575( 20) 4 C 3 -0.001662( 3) 2 0.000929( 21) 1 0.001930( 38) 0 5 C 1 -0.000075( 4) 4 -0.000143( 22) 3 0.005842( 39) 0 6 C 1 0.000163( 5) 5 0.002358( 23) 4 0.014475( 40) 0 7 C 3 0.000169( 6) 4 -0.005642( 24) 6 0.001425( 41) 0 8 H 7 0.000063( 7) 3 -0.000026( 25) 6 -0.000344( 42) 0 9 H 7 -0.000137( 8) 3 0.000391( 26) 6 -0.000078( 43) 0 10 C 6 -0.000227( 9) 1 0.001276( 27) 2 -0.002447( 44) 0 11 H 10 0.000035( 10) 6 0.000113( 28) 9 -0.000281( 45) 0 12 H 10 -0.000080( 11) 6 -0.000133( 29) 11 -0.000087( 46) 0 13 H 10 0.000024( 12) 6 -0.000092( 30) 11 -0.000006( 47) 0 14 H 1 -0.000659( 13) 5 -0.000127( 31) 6 0.003467( 48) 0 15 H 5 -0.000100( 14) 1 0.000302( 32) 4 0.000501( 49) 0 16 H 5 0.000221( 15) 1 -0.000281( 33) 4 0.000474( 50) 0 17 H 4 -0.000061( 16) 3 0.000335( 34) 5 0.000025( 51) 0 18 H 4 0.000048( 17) 3 0.000063( 35) 5 0.000368( 52) 0 19 H 3 -0.000014( 18) 4 -0.000110( 36) 7 -0.000158( 53) 0 20 H 3 -0.000054( 19) 4 -0.000019( 37) 7 0.000013( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.014475322 RMS 0.002461605 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 100 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 1.02956 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934254 0.270892 -0.698660 2 1 0 -0.969211 0.325879 1.373423 3 6 0 1.626874 0.311621 0.492782 4 6 0 1.408373 0.968223 -0.859185 5 6 0 -0.120186 1.419114 -1.017229 6 6 0 -0.866221 -0.411160 0.568187 7 6 0 0.684762 -0.858624 0.703372 8 1 0 0.872184 -1.659535 -0.013453 9 1 0 0.751116 -1.280090 1.706422 10 6 0 -1.817537 -1.590552 0.741320 11 1 0 -2.856212 -1.262963 0.683160 12 1 0 -1.649011 -2.346981 -0.027128 13 1 0 -1.663322 -2.055070 1.715220 14 1 0 -1.521696 -0.183560 -1.496817 15 1 0 -0.305592 1.802068 -2.016686 16 1 0 -0.262110 2.207089 -0.270837 17 1 0 1.994497 1.877417 -0.987572 18 1 0 1.655559 0.288161 -1.675086 19 1 0 2.656008 -0.059755 0.539411 20 1 0 1.514356 1.043380 1.296439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.073107 0.000000 3 C 2.824989 2.741421 0.000000 4 C 2.449477 3.324162 1.518777 0.000000 5 C 1.443123 2.762466 2.561033 1.601492 0.000000 6 C 1.440390 1.096466 2.596848 3.018918 2.533775 7 C 2.421304 2.141879 1.517036 2.510492 2.965890 8 H 2.731168 3.042373 2.170550 2.812094 3.386805 9 H 3.321210 2.376879 2.184816 3.474081 3.932320 10 C 2.513704 2.189045 3.942588 4.417628 3.877059 11 H 2.820649 2.561572 4.755377 5.054078 4.191741 12 H 2.795549 3.093194 4.250869 4.585901 4.183429 13 H 3.430518 2.503504 4.233316 5.020276 4.681612 14 H 1.090261 2.966992 3.757286 3.212239 2.182383 15 H 2.115870 3.756642 3.500469 2.229974 1.086252 16 H 2.093721 2.596638 2.782834 2.161355 1.094599 17 H 3.352905 4.094524 2.185934 1.089338 2.163979 18 H 2.767821 4.022965 2.168185 1.090540 2.205697 19 H 3.812103 3.739854 1.095085 2.137616 3.509621 20 H 3.251591 2.586280 1.092701 2.159536 2.857615 6 7 8 9 10 6 C 0.000000 7 C 1.619892 0.000000 8 H 2.217837 1.091065 0.000000 9 H 2.160185 1.090020 1.765391 0.000000 10 C 1.525104 2.607424 2.794466 2.761482 0.000000 11 H 2.167683 3.564042 3.813591 3.749689 1.090662 12 H 2.171304 2.862749 2.613273 3.147071 1.091374 13 H 2.157196 2.822909 3.094115 2.535780 1.089972 14 H 2.178460 3.188260 3.179549 4.077841 2.660151 15 H 3.448804 3.931768 4.169268 4.947511 4.626278 16 H 2.814984 3.353244 4.037778 4.134803 4.226806 17 H 3.980160 3.472840 3.836473 4.332834 5.435759 18 H 3.446839 2.813295 2.677354 3.835626 4.629360 19 H 3.539832 2.133281 2.459061 2.545535 4.732516 20 H 2.883260 2.158141 3.071474 2.479745 4.283371 11 12 13 14 15 11 H 0.000000 12 H 1.771140 0.000000 13 H 1.765097 1.766689 0.000000 14 H 2.774589 2.618509 3.720186 0.000000 15 H 4.815521 4.793508 5.536069 2.385768 0.000000 16 H 4.436297 4.766806 4.906507 2.967286 1.792742 17 H 6.015206 5.660666 6.012418 4.107379 2.520945 18 H 5.321972 4.536510 5.291491 3.217024 2.500943 19 H 5.643841 4.907704 4.901063 4.649168 4.332562 20 H 4.979678 4.822164 4.457960 4.304099 3.855466 16 17 18 19 20 16 H 0.000000 17 H 2.390537 0.000000 18 H 3.054775 1.764451 0.000000 19 H 3.782921 2.553802 2.454780 0.000000 20 H 2.639394 2.478479 3.069243 1.758797 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4131116 2.1875330 1.6096615 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.4396649507 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.934254 0.270892 -0.698660 2 H 2 1.4430 1.100 -0.969211 0.325879 1.373423 3 C 3 1.9255 1.100 1.626874 0.311621 0.492782 4 C 4 1.9255 1.100 1.408373 0.968223 -0.859185 5 C 5 1.9255 1.100 -0.120186 1.419114 -1.017229 6 C 6 1.9255 1.100 -0.866221 -0.411160 0.568187 7 C 7 1.9255 1.100 0.684762 -0.858624 0.703372 8 H 8 1.4430 1.100 0.872184 -1.659535 -0.013453 9 H 9 1.4430 1.100 0.751116 -1.280090 1.706422 10 C 10 1.9255 1.100 -1.817537 -1.590552 0.741320 11 H 11 1.4430 1.100 -2.856212 -1.262963 0.683160 12 H 12 1.4430 1.100 -1.649011 -2.346981 -0.027128 13 H 13 1.4430 1.100 -1.663322 -2.055070 1.715220 14 H 14 1.4430 1.100 -1.521696 -0.183560 -1.496817 15 H 15 1.4430 1.100 -0.305592 1.802068 -2.016686 16 H 16 1.4430 1.100 -0.262110 2.207089 -0.270837 17 H 17 1.4430 1.100 1.994497 1.877417 -0.987572 18 H 18 1.4430 1.100 1.655559 0.288161 -1.675086 19 H 19 1.4430 1.100 2.656008 -0.059755 0.539411 20 H 20 1.4430 1.100 1.514356 1.043380 1.296439 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.45D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000203 -0.000175 -0.000081 Rot= 1.000000 0.000014 0.000039 -0.000027 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5804643. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 407. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1391 904. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 407. Iteration 1 A^-1*A deviation from orthogonality is 8.44D-15 for 1288 1253. Error on total polarization charges = 0.00955 SCF Done: E(RB3LYP) = -274.433082363 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.84538089D+02 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 0.003984246 -0.002756472 -0.001350061 2 1 -0.000035165 0.000114182 0.000097868 3 6 -0.000281723 -0.000275842 -0.000647542 4 6 -0.000555617 -0.000587863 -0.000584127 5 6 -0.001722577 0.002027224 0.002432033 6 6 -0.001916103 0.001862346 0.001059667 7 6 -0.000289317 -0.000078365 -0.001310567 8 1 -0.000100183 0.000033100 -0.000166951 9 1 -0.000147162 -0.000073832 -0.000128527 10 6 -0.000344251 0.000612314 0.000678955 11 1 -0.000053698 -0.000022555 0.000109731 12 1 0.000002120 0.000117356 0.000000621 13 1 0.000041761 0.000016875 0.000028705 14 1 0.001746658 -0.001041363 -0.000439152 15 1 -0.000039774 0.000243262 0.000210253 16 1 0.000010595 0.000003692 0.000353551 17 1 -0.000085800 -0.000037227 -0.000152402 18 1 -0.000181521 -0.000075641 -0.000062647 19 1 -0.000030036 -0.000048690 -0.000082646 20 1 -0.000002454 -0.000032499 -0.000046759 ------------------------------------------------------------------- Cartesian Forces: Max 0.003984246 RMS 0.000963208 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000084( 1) 3 C 1 -0.001630( 2) 2 -0.003688( 20) 4 C 3 -0.001721( 3) 2 0.000972( 21) 1 0.002046( 38) 0 5 C 1 -0.000103( 4) 4 -0.000364( 22) 3 0.005984( 39) 0 6 C 1 0.000158( 5) 5 0.002575( 23) 4 0.014834( 40) 0 7 C 3 0.000191( 6) 4 -0.005913( 24) 6 0.001407( 41) 0 8 H 7 0.000065( 7) 3 -0.000024( 25) 6 -0.000359( 42) 0 9 H 7 -0.000146( 8) 3 0.000406( 26) 6 -0.000088( 43) 0 10 C 6 -0.000223( 9) 1 0.001299( 27) 2 -0.002561( 44) 0 11 H 10 0.000037( 10) 6 0.000113( 28) 9 -0.000314( 45) 0 12 H 10 -0.000083( 11) 6 -0.000134( 29) 11 -0.000100( 46) 0 13 H 10 0.000024( 12) 6 -0.000097( 30) 11 -0.000012( 47) 0 14 H 1 -0.000791( 13) 5 -0.000132( 31) 6 0.003484( 48) 0 15 H 5 -0.000103( 14) 1 0.000306( 32) 4 0.000512( 49) 0 16 H 5 0.000228( 15) 1 -0.000313( 33) 4 0.000453( 50) 0 17 H 4 -0.000063( 16) 3 0.000343( 34) 5 0.000028( 51) 0 18 H 4 0.000048( 17) 3 0.000070( 35) 5 0.000381( 52) 0 19 H 3 -0.000016( 18) 4 -0.000112( 36) 7 -0.000162( 53) 0 20 H 3 -0.000056( 19) 4 -0.000019( 37) 7 0.000013( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.014834210 RMS 0.002533470 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 100 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 1.09401 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930364 0.268325 -0.699828 2 1 0 -0.969603 0.327131 1.374488 3 6 0 1.626602 0.311362 0.492162 4 6 0 1.407837 0.967677 -0.859739 5 6 0 -0.121810 1.421038 -1.014919 6 6 0 -0.868039 -0.409395 0.569196 7 6 0 0.684475 -0.858692 0.702127 8 1 0 0.871033 -1.659157 -0.015344 9 1 0 0.749443 -1.280930 1.704973 10 6 0 -1.817869 -1.589971 0.741963 11 1 0 -2.856832 -1.263211 0.684429 12 1 0 -1.649021 -2.345666 -0.027123 13 1 0 -1.662831 -2.054885 1.715544 14 1 0 -1.502927 -0.196034 -1.503064 15 1 0 -0.306055 1.804762 -2.014304 16 1 0 -0.261995 2.207121 -0.266846 17 1 0 1.993524 1.877007 -0.989303 18 1 0 1.653487 0.287314 -1.675805 19 1 0 2.655679 -0.060318 0.538465 20 1 0 1.514327 1.043008 1.295901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.075520 0.000000 3 C 2.821483 2.742084 0.000000 4 C 2.445781 3.324799 1.518633 0.000000 5 C 1.442840 2.761277 2.561176 1.602946 0.000000 6 C 1.440004 1.096029 2.597818 3.019568 2.533133 7 C 2.417303 2.143413 1.516810 2.509642 2.965723 8 H 2.725571 3.043832 2.170573 2.810946 3.387106 9 H 3.317380 2.377015 2.185340 3.473825 3.931606 10 C 2.513899 2.189731 3.942314 4.417260 3.876780 11 H 2.823658 2.562616 4.755777 5.054573 4.192054 12 H 2.793197 3.093536 4.249606 4.584307 4.182843 13 H 3.430427 2.504173 4.232748 5.019657 4.681048 14 H 1.090251 2.972952 3.745975 3.200099 2.181901 15 H 2.116187 3.756008 3.499683 2.229609 1.086260 16 H 2.095977 2.594041 2.781510 2.162426 1.094163 17 H 3.349743 4.095088 2.186462 1.089357 2.164071 18 H 2.762097 4.023242 2.168267 1.090505 2.207664 19 H 3.808029 3.740551 1.095121 2.137489 3.510252 20 H 3.249550 2.586225 1.092661 2.159583 2.856526 6 7 8 9 10 6 C 0.000000 7 C 1.621678 0.000000 8 H 2.219902 1.091015 0.000000 9 H 2.160049 1.090048 1.765597 0.000000 10 C 1.525052 2.607313 2.794368 2.759345 0.000000 11 H 2.167389 3.564380 3.813585 3.747938 1.090654 12 H 2.171330 2.861486 2.611916 3.144273 1.091365 13 H 2.157184 2.822718 3.094033 2.533414 1.089973 14 H 2.177813 3.175959 3.160652 4.067146 2.661276 15 H 3.448592 3.931175 4.168946 4.946574 4.626748 16 H 2.812901 3.351705 4.036721 4.132503 4.225677 17 H 3.980590 3.472549 3.835758 4.333524 5.435433 18 H 3.447249 2.811917 2.675465 3.834885 4.628186 19 H 3.541100 2.133034 2.459259 2.546443 4.732217 20 H 2.883269 2.158166 3.071625 2.480539 4.282867 11 12 13 14 15 11 H 0.000000 12 H 1.771108 0.000000 13 H 1.765101 1.766814 0.000000 14 H 2.785148 2.611640 3.720259 0.000000 15 H 4.816853 4.793589 5.536197 2.386850 0.000000 16 H 4.436361 4.765415 4.904784 2.973770 1.793723 17 H 6.015671 5.659054 6.012063 4.097148 2.518713 18 H 5.321448 4.534015 5.290095 3.197877 2.501407 19 H 5.644115 4.906440 4.900341 4.634681 4.332092 20 H 4.979916 4.820816 4.457283 4.298052 3.853766 16 17 18 19 20 16 H 0.000000 17 H 2.391295 0.000000 18 H 3.056125 1.764663 0.000000 19 H 3.781882 2.554555 2.455245 0.000000 20 H 2.636789 2.479383 3.069442 1.758898 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4164715 2.1872635 1.6108844 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.4806634325 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.930364 0.268325 -0.699828 2 H 2 1.4430 1.100 -0.969603 0.327131 1.374488 3 C 3 1.9255 1.100 1.626602 0.311362 0.492162 4 C 4 1.9255 1.100 1.407837 0.967677 -0.859739 5 C 5 1.9255 1.100 -0.121810 1.421038 -1.014919 6 C 6 1.9255 1.100 -0.868039 -0.409395 0.569196 7 C 7 1.9255 1.100 0.684475 -0.858692 0.702127 8 H 8 1.4430 1.100 0.871033 -1.659157 -0.015344 9 H 9 1.4430 1.100 0.749443 -1.280930 1.704973 10 C 10 1.9255 1.100 -1.817869 -1.589971 0.741963 11 H 11 1.4430 1.100 -2.856832 -1.263211 0.684429 12 H 12 1.4430 1.100 -1.649021 -2.345666 -0.027123 13 H 13 1.4430 1.100 -1.662831 -2.054885 1.715544 14 H 14 1.4430 1.100 -1.502927 -0.196034 -1.503064 15 H 15 1.4430 1.100 -0.306055 1.804762 -2.014304 16 H 16 1.4430 1.100 -0.261995 2.207121 -0.266846 17 H 17 1.4430 1.100 1.993524 1.877007 -0.989303 18 H 18 1.4430 1.100 1.653487 0.287314 -1.675805 19 H 19 1.4430 1.100 2.655679 -0.060318 0.538465 20 H 20 1.4430 1.100 1.514327 1.043008 1.295901 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.45D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000199 -0.000169 -0.000077 Rot= 1.000000 0.000013 0.000039 -0.000026 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5787963. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1385. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1379 906. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1385. Iteration 1 A^-1*A deviation from orthogonality is 7.57D-15 for 1287 1252. Error on total polarization charges = 0.00955 SCF Done: E(RB3LYP) = -274.433277299 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.85136562D+02 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 0.004151242 -0.002804375 -0.001331032 2 1 -0.000049937 0.000121762 0.000090184 3 6 -0.000285336 -0.000287293 -0.000672491 4 6 -0.000600409 -0.000571105 -0.000601986 5 6 -0.001727962 0.002029712 0.002482848 6 6 -0.001950444 0.001874270 0.001048426 7 6 -0.000336442 -0.000069222 -0.001347581 8 1 -0.000105392 0.000034357 -0.000170879 9 1 -0.000151083 -0.000075039 -0.000132358 10 6 -0.000367396 0.000626915 0.000696226 11 1 -0.000055442 -0.000020523 0.000116493 12 1 -0.000002554 0.000120928 -0.000001126 13 1 0.000045427 0.000016436 0.000028263 14 1 0.001792337 -0.001046522 -0.000422911 15 1 -0.000041401 0.000243401 0.000214098 16 1 -0.000007590 0.000002695 0.000356086 17 1 -0.000086546 -0.000037924 -0.000155445 18 1 -0.000188054 -0.000074412 -0.000064622 19 1 -0.000030893 -0.000049950 -0.000084327 20 1 -0.000002126 -0.000034112 -0.000047867 ------------------------------------------------------------------- Cartesian Forces: Max 0.004151242 RMS 0.000984272 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000100( 1) 3 C 1 -0.001724( 2) 2 -0.003818( 20) 4 C 3 -0.001771( 3) 2 0.001016( 21) 1 0.002139( 38) 0 5 C 1 -0.000129( 4) 4 -0.000575( 22) 3 0.006139( 39) 0 6 C 1 0.000152( 5) 5 0.002772( 23) 4 0.015159( 40) 0 7 C 3 0.000212( 6) 4 -0.006151( 24) 6 0.001371( 41) 0 8 H 7 0.000065( 7) 3 -0.000021( 25) 6 -0.000371( 42) 0 9 H 7 -0.000154( 8) 3 0.000419( 26) 6 -0.000098( 43) 0 10 C 6 -0.000219( 9) 1 0.001314( 27) 2 -0.002664( 44) 0 11 H 10 0.000039( 10) 6 0.000113( 28) 9 -0.000344( 45) 0 12 H 10 -0.000085( 11) 6 -0.000133( 29) 11 -0.000111( 46) 0 13 H 10 0.000025( 12) 6 -0.000102( 30) 11 -0.000017( 47) 0 14 H 1 -0.000834( 13) 5 -0.000131( 31) 6 0.003526( 48) 0 15 H 5 -0.000107( 14) 1 0.000304( 32) 4 0.000516( 49) 0 16 H 5 0.000232( 15) 1 -0.000343( 33) 4 0.000432( 50) 0 17 H 4 -0.000063( 16) 3 0.000350( 34) 5 0.000030( 51) 0 18 H 4 0.000047( 17) 3 0.000078( 35) 5 0.000392( 52) 0 19 H 3 -0.000017( 18) 4 -0.000114( 36) 7 -0.000166( 53) 0 20 H 3 -0.000058( 19) 4 -0.000018( 37) 7 0.000013( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.015159087 RMS 0.002600598 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 100 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 1.15846 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.926397 0.265763 -0.700954 2 1 0 -0.970150 0.328442 1.375450 3 6 0 1.626332 0.311096 0.491531 4 6 0 1.407269 0.967159 -0.860298 5 6 0 -0.123407 1.422926 -1.012608 6 6 0 -0.869852 -0.407653 0.570176 7 6 0 0.684150 -0.858750 0.700873 8 1 0 0.869845 -1.658771 -0.017244 9 1 0 0.747758 -1.281766 1.703509 10 6 0 -1.818216 -1.589387 0.742609 11 1 0 -2.857460 -1.263430 0.685749 12 1 0 -1.649084 -2.344335 -0.027135 13 1 0 -1.662310 -2.054706 1.715858 14 1 0 -1.483997 -0.208322 -1.509006 15 1 0 -0.306527 1.807404 -2.011924 16 1 0 -0.262086 2.207141 -0.262907 17 1 0 1.992561 1.876599 -0.991033 18 1 0 1.651383 0.286499 -1.676533 19 1 0 2.655347 -0.060885 0.537517 20 1 0 1.514302 1.042623 1.295361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.077811 0.000000 3 C 2.817889 2.742869 0.000000 4 C 2.441995 3.325455 1.518502 0.000000 5 C 1.442549 2.760017 2.561286 1.604335 0.000000 6 C 1.439604 1.095610 2.598792 3.020206 2.532471 7 C 2.413194 2.145038 1.516598 2.508804 2.965503 8 H 2.719885 3.045356 2.170600 2.809818 3.387353 9 H 3.313470 2.377309 2.185861 3.473575 3.930850 10 C 2.514119 2.190381 3.942053 4.416898 3.876492 11 H 2.826726 2.563529 4.756179 5.055066 4.192371 12 H 2.790864 3.093854 4.248374 4.582733 4.182237 13 H 3.430324 2.504866 4.232157 5.019020 4.680457 14 H 1.090239 2.978631 3.734446 3.187789 2.181419 15 H 2.116492 3.755267 3.498882 2.229204 1.086273 16 H 2.098128 2.591347 2.780339 2.163602 1.093744 17 H 3.346528 4.095692 2.186989 1.089376 2.164163 18 H 2.756289 4.023530 2.168348 1.090472 2.209557 19 H 3.803866 3.741381 1.095151 2.137396 3.510849 20 H 3.247429 2.586305 1.092623 2.159633 2.855423 6 7 8 9 10 6 C 0.000000 7 C 1.623420 0.000000 8 H 2.221915 1.090967 0.000000 9 H 2.159902 1.090077 1.765794 0.000000 10 C 1.524999 2.607183 2.794255 2.757205 0.000000 11 H 2.167094 3.564687 3.813567 3.746167 1.090646 12 H 2.171341 2.860234 2.610574 3.141502 1.091356 13 H 2.157165 2.822477 3.093899 2.531011 1.089974 14 H 2.177132 3.163460 3.141612 4.056262 2.662482 15 H 3.448341 3.930533 4.168570 4.945597 4.627185 16 H 2.810792 3.350211 4.035702 4.130259 4.224479 17 H 3.981029 3.472264 3.835049 4.334208 5.435126 18 H 3.447633 2.810550 2.673596 3.834145 4.627019 19 H 3.542364 2.132813 2.459475 2.547348 4.731928 20 H 2.883294 2.158191 3.071773 2.481322 4.282369 11 12 13 14 15 11 H 0.000000 12 H 1.771081 0.000000 13 H 1.765113 1.766942 0.000000 14 H 2.795818 2.604946 3.720306 0.000000 15 H 4.818166 4.793619 5.536280 2.387994 0.000000 16 H 4.436302 4.763957 4.903007 2.979981 1.794666 17 H 6.016152 5.657470 6.011697 4.086765 2.516508 18 H 5.320932 4.531543 5.288677 3.178604 2.501810 19 H 5.644389 4.905212 4.899588 4.619974 4.331611 20 H 4.980142 4.819491 4.456583 4.291752 3.852070 16 17 18 19 20 16 H 0.000000 17 H 2.392249 0.000000 18 H 3.057542 1.764860 0.000000 19 H 3.781010 2.555308 2.455735 0.000000 20 H 2.634360 2.480291 3.069636 1.758988 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4200003 2.1869950 1.6121296 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.5241717390 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.926397 0.265763 -0.700954 2 H 2 1.4430 1.100 -0.970150 0.328442 1.375450 3 C 3 1.9255 1.100 1.626332 0.311096 0.491531 4 C 4 1.9255 1.100 1.407269 0.967159 -0.860298 5 C 5 1.9255 1.100 -0.123407 1.422926 -1.012608 6 C 6 1.9255 1.100 -0.869852 -0.407653 0.570176 7 C 7 1.9255 1.100 0.684150 -0.858750 0.700873 8 H 8 1.4430 1.100 0.869845 -1.658771 -0.017244 9 H 9 1.4430 1.100 0.747758 -1.281766 1.703509 10 C 10 1.9255 1.100 -1.818216 -1.589387 0.742609 11 H 11 1.4430 1.100 -2.857460 -1.263430 0.685749 12 H 12 1.4430 1.100 -1.649084 -2.344335 -0.027135 13 H 13 1.4430 1.100 -1.662310 -2.054706 1.715858 14 H 14 1.4430 1.100 -1.483997 -0.208322 -1.509006 15 H 15 1.4430 1.100 -0.306527 1.807404 -2.011924 16 H 16 1.4430 1.100 -0.262086 2.207141 -0.262907 17 H 17 1.4430 1.100 1.992561 1.876599 -0.991033 18 H 18 1.4430 1.100 1.651383 0.286499 -1.676533 19 H 19 1.4430 1.100 2.655347 -0.060885 0.537517 20 H 20 1.4430 1.100 1.514302 1.042623 1.295361 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.44D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000193 -0.000165 -0.000075 Rot= 1.000000 0.000013 0.000039 -0.000025 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5771307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 408. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 1353 922. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 408. Iteration 1 A^-1*A deviation from orthogonality is 5.72D-15 for 1271 1251. Error on total polarization charges = 0.00954 SCF Done: E(RB3LYP) = -274.433475436 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.85715250D+02 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 0.004299565 -0.002843163 -0.001304388 2 1 -0.000064100 0.000128531 0.000082577 3 6 -0.000286551 -0.000297850 -0.000694544 4 6 -0.000642574 -0.000546645 -0.000614773 5 6 -0.001721718 0.002018335 0.002515527 6 6 -0.001972589 0.001874639 0.001031740 7 6 -0.000383021 -0.000058662 -0.001376862 8 1 -0.000110362 0.000035382 -0.000173932 9 1 -0.000154128 -0.000075671 -0.000135562 10 6 -0.000387741 0.000638750 0.000708804 11 1 -0.000056853 -0.000018213 0.000122784 12 1 -0.000007141 0.000123389 -0.000002506 13 1 0.000048745 0.000016206 0.000027744 14 1 0.001820917 -0.001041232 -0.000401360 15 1 -0.000042956 0.000241643 0.000216500 16 1 -0.000025724 0.000001947 0.000356456 17 1 -0.000086818 -0.000038158 -0.000157268 18 1 -0.000193809 -0.000072283 -0.000066397 19 1 -0.000031598 -0.000051152 -0.000085839 20 1 -0.000001545 -0.000035792 -0.000048701 ------------------------------------------------------------------- Cartesian Forces: Max 0.004299565 RMS 0.001000035 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000116( 1) 3 C 1 -0.001812( 2) 2 -0.003904( 20) 4 C 3 -0.001807( 3) 2 0.001059( 21) 1 0.002217( 38) 0 5 C 1 -0.000155( 4) 4 -0.000788( 22) 3 0.006264( 39) 0 6 C 1 0.000145( 5) 5 0.002949( 23) 4 0.015384( 40) 0 7 C 3 0.000233( 6) 4 -0.006357( 24) 6 0.001320( 41) 0 8 H 7 0.000065( 7) 3 -0.000017( 25) 6 -0.000382( 42) 0 9 H 7 -0.000161( 8) 3 0.000428( 26) 6 -0.000107( 43) 0 10 C 6 -0.000215( 9) 1 0.001323( 27) 2 -0.002752( 44) 0 11 H 10 0.000041( 10) 6 0.000111( 28) 9 -0.000371( 45) 0 12 H 10 -0.000086( 11) 6 -0.000130( 29) 11 -0.000121( 46) 0 13 H 10 0.000025( 12) 6 -0.000106( 30) 11 -0.000022( 47) 0 14 H 1 -0.000870( 13) 5 -0.000128( 31) 6 0.003532( 48) 0 15 H 5 -0.000109( 14) 1 0.000300( 32) 4 0.000518( 49) 0 16 H 5 0.000235( 15) 1 -0.000371( 33) 4 0.000407( 50) 0 17 H 4 -0.000063( 16) 3 0.000353( 34) 5 0.000031( 51) 0 18 H 4 0.000046( 17) 3 0.000086( 35) 5 0.000401( 52) 0 19 H 3 -0.000017( 18) 4 -0.000116( 36) 7 -0.000170( 53) 0 20 H 3 -0.000060( 19) 4 -0.000016( 37) 7 0.000013( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.015384147 RMS 0.002651317 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 100 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 1.22291 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922344 0.263195 -0.702043 2 1 0 -0.970847 0.329813 1.376315 3 6 0 1.626064 0.310824 0.490888 4 6 0 1.406668 0.966672 -0.860861 5 6 0 -0.124977 1.424780 -1.010297 6 6 0 -0.871663 -0.405933 0.571129 7 6 0 0.683784 -0.858797 0.699606 8 1 0 0.868614 -1.658378 -0.019156 9 1 0 0.746059 -1.282599 1.702025 10 6 0 -1.818577 -1.588798 0.743259 11 1 0 -2.858096 -1.263622 0.687121 12 1 0 -1.649198 -2.342990 -0.027161 13 1 0 -1.661758 -2.054530 1.716164 14 1 0 -1.464962 -0.220397 -1.514626 15 1 0 -0.307012 1.809998 -2.009546 16 1 0 -0.262378 2.207144 -0.259014 17 1 0 1.991606 1.876195 -0.992762 18 1 0 1.649241 0.285718 -1.677271 19 1 0 2.655010 -0.061460 0.536563 20 1 0 1.514285 1.042224 1.294818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.079990 0.000000 3 C 2.814202 2.743772 0.000000 4 C 2.438114 3.326127 1.518386 0.000000 5 C 1.442253 2.758688 2.561366 1.605656 0.000000 6 C 1.439190 1.095209 2.599772 3.020833 2.531789 7 C 2.408969 2.146749 1.516399 2.507979 2.965229 8 H 2.714095 3.046943 2.170629 2.808712 3.387543 9 H 3.309470 2.377756 2.186381 3.473329 3.930050 10 C 2.514361 2.190999 3.941803 4.416542 3.876196 11 H 2.829856 2.564320 4.756583 5.055559 4.192693 12 H 2.788545 3.094153 4.247169 4.581183 4.181614 13 H 3.430205 2.505583 4.231545 5.018362 4.679838 14 H 1.090223 2.984027 3.722730 3.175343 2.180944 15 H 2.116789 3.754421 3.498067 2.228761 1.086291 16 H 2.100182 2.588551 2.779316 2.164880 1.093343 17 H 3.343260 4.096334 2.187516 1.089396 2.164256 18 H 2.750386 4.023828 2.168428 1.090443 2.211372 19 H 3.799606 3.742340 1.095176 2.137336 3.511411 20 H 3.245228 2.586514 1.092587 2.159686 2.854310 6 7 8 9 10 6 C 0.000000 7 C 1.625118 0.000000 8 H 2.223875 1.090922 0.000000 9 H 2.159744 1.090106 1.765982 0.000000 10 C 1.524942 2.607033 2.794122 2.755059 0.000000 11 H 2.166796 3.564962 3.813532 3.744372 1.090637 12 H 2.171337 2.858990 2.609240 3.138753 1.091348 13 H 2.157135 2.822186 3.093712 2.528569 1.089974 14 H 2.176419 3.150791 3.122467 4.045210 2.663758 15 H 3.448051 3.929841 4.168139 4.944580 4.627588 16 H 2.808653 3.348756 4.034716 4.128066 4.223207 17 H 3.981479 3.471987 3.834349 4.334888 5.434837 18 H 3.447990 2.809193 2.671748 3.833406 4.625855 19 H 3.543624 2.132618 2.459711 2.548250 4.731645 20 H 2.883337 2.158215 3.071917 2.482095 4.281877 11 12 13 14 15 11 H 0.000000 12 H 1.771064 0.000000 13 H 1.765131 1.767074 0.000000 14 H 2.806569 2.598440 3.720319 0.000000 15 H 4.819458 4.793602 5.536318 2.389204 0.000000 16 H 4.436118 4.762430 4.901169 2.985921 1.795572 17 H 6.016650 5.655914 6.011319 4.076261 2.514334 18 H 5.320422 4.529091 5.287237 3.159251 2.502151 19 H 5.644661 4.904015 4.898803 4.605084 4.331120 20 H 4.980356 4.818187 4.455858 4.285219 3.850380 16 17 18 19 20 16 H 0.000000 17 H 2.393399 0.000000 18 H 3.059022 1.765045 0.000000 19 H 3.780298 2.556061 2.456250 0.000000 20 H 2.632103 2.481203 3.069826 1.759069 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4237071 2.1867281 1.6133978 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.5702746740 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.922344 0.263195 -0.702043 2 H 2 1.4430 1.100 -0.970847 0.329813 1.376315 3 C 3 1.9255 1.100 1.626064 0.310824 0.490888 4 C 4 1.9255 1.100 1.406668 0.966672 -0.860861 5 C 5 1.9255 1.100 -0.124977 1.424780 -1.010297 6 C 6 1.9255 1.100 -0.871663 -0.405933 0.571129 7 C 7 1.9255 1.100 0.683784 -0.858797 0.699606 8 H 8 1.4430 1.100 0.868614 -1.658378 -0.019156 9 H 9 1.4430 1.100 0.746059 -1.282599 1.702025 10 C 10 1.9255 1.100 -1.818577 -1.588798 0.743259 11 H 11 1.4430 1.100 -2.858096 -1.263622 0.687121 12 H 12 1.4430 1.100 -1.649198 -2.342990 -0.027161 13 H 13 1.4430 1.100 -1.661758 -2.054530 1.716164 14 H 14 1.4430 1.100 -1.464962 -0.220397 -1.514626 15 H 15 1.4430 1.100 -0.307012 1.809998 -2.009546 16 H 16 1.4430 1.100 -0.262378 2.207144 -0.259014 17 H 17 1.4430 1.100 1.991606 1.876195 -0.992762 18 H 18 1.4430 1.100 1.649241 0.285718 -1.677271 19 H 19 1.4430 1.100 2.655010 -0.061460 0.536563 20 H 20 1.4430 1.100 1.514285 1.042224 1.294818 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.43D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000187 -0.000160 -0.000072 Rot= 1.000000 0.000012 0.000038 -0.000025 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5746368. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 404. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1382 927. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 404. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 1267 1250. Error on total polarization charges = 0.00954 SCF Done: E(RB3LYP) = -274.433675318 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.86272505D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=653394279. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 9.77D-02 1.32D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 3.89D-03 1.06D-02. 57 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 4.97D-05 1.21D-03. 57 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 1.41D-07 5.23D-05. 57 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 1.84D-10 1.37D-06. 31 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 1.75D-13 4.24D-08. 1 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 2.42D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 317 with 63 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 0.004420649 -0.002866320 -0.001264814 2 1 -0.000077558 0.000134690 0.000074089 3 6 -0.000284996 -0.000307499 -0.000713740 4 6 -0.000681637 -0.000513628 -0.000623063 5 6 -0.001701649 0.001990016 0.002529707 6 6 -0.001979897 0.001862035 0.001007869 7 6 -0.000428676 -0.000047379 -0.001397514 8 1 -0.000114902 0.000036214 -0.000175855 9 1 -0.000155805 -0.000075889 -0.000137951 10 6 -0.000405253 0.000647658 0.000717885 11 1 -0.000057882 -0.000015790 0.000128312 12 1 -0.000011541 0.000124150 -0.000003468 13 1 0.000051648 0.000016134 0.000027141 14 1 0.001833497 -0.001026523 -0.000378665 15 1 -0.000044604 0.000238443 0.000217455 16 1 -0.000044008 0.000000478 0.000354459 17 1 -0.000086158 -0.000037986 -0.000157778 18 1 -0.000198482 -0.000069090 -0.000067797 19 1 -0.000032099 -0.000052250 -0.000087118 20 1 -0.000000647 -0.000037464 -0.000049155 ------------------------------------------------------------------- Cartesian Forces: Max 0.004420649 RMS 0.001009203 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000132( 1) 3 C 1 -0.001889( 2) 2 -0.003949( 20) 4 C 3 -0.001829( 3) 2 0.001099( 21) 1 0.002284( 38) 0 5 C 1 -0.000181( 4) 4 -0.001007( 22) 3 0.006355( 39) 0 6 C 1 0.000139( 5) 5 0.003099( 23) 4 0.015506( 40) 0 7 C 3 0.000252( 6) 4 -0.006523( 24) 6 0.001256( 41) 0 8 H 7 0.000065( 7) 3 -0.000012( 25) 6 -0.000390( 42) 0 9 H 7 -0.000166( 8) 3 0.000434( 26) 6 -0.000115( 43) 0 10 C 6 -0.000209( 9) 1 0.001329( 27) 2 -0.002826( 44) 0 11 H 10 0.000042( 10) 6 0.000109( 28) 9 -0.000394( 45) 0 12 H 10 -0.000087( 11) 6 -0.000124( 29) 11 -0.000128( 46) 0 13 H 10 0.000025( 12) 6 -0.000110( 30) 11 -0.000027( 47) 0 14 H 1 -0.000897( 13) 5 -0.000128( 31) 6 0.003509( 48) 0 15 H 5 -0.000111( 14) 1 0.000293( 32) 4 0.000516( 49) 0 16 H 5 0.000236( 15) 1 -0.000397( 33) 4 0.000380( 50) 0 17 H 4 -0.000063( 16) 3 0.000354( 34) 5 0.000032( 51) 0 18 H 4 0.000043( 17) 3 0.000095( 35) 5 0.000408( 52) 0 19 H 3 -0.000017( 18) 4 -0.000117( 36) 7 -0.000173( 53) 0 20 H 3 -0.000061( 19) 4 -0.000014( 37) 7 0.000012( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.015505750 RMS 0.002684784 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 100 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 1.28736 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918203 0.260622 -0.703089 2 1 0 -0.971711 0.331257 1.377066 3 6 0 1.625801 0.310542 0.490228 4 6 0 1.406032 0.966221 -0.861430 5 6 0 -0.126519 1.426591 -1.007984 6 6 0 -0.873471 -0.404235 0.572048 7 6 0 0.683376 -0.858833 0.698325 8 1 0 0.867340 -1.657981 -0.021077 9 1 0 0.744352 -1.283428 1.700521 10 6 0 -1.818953 -1.588205 0.743914 11 1 0 -2.858739 -1.263786 0.688542 12 1 0 -1.649356 -2.341641 -0.027191 13 1 0 -1.661179 -2.054353 1.716464 14 1 0 -1.445773 -0.232192 -1.519839 15 1 0 -0.307511 1.812539 -2.007170 16 1 0 -0.262901 2.207128 -0.255174 17 1 0 1.990667 1.875795 -0.994482 18 1 0 1.647061 0.284981 -1.678022 19 1 0 2.654670 -0.062044 0.535601 20 1 0 1.514281 1.041805 1.294275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.082042 0.000000 3 C 2.810419 2.744810 0.000000 4 C 2.434134 3.326816 1.518286 0.000000 5 C 1.441946 2.757276 2.561412 1.606902 0.000000 6 C 1.438753 1.094830 2.600762 3.021447 2.531079 7 C 2.404619 2.148561 1.516215 2.507168 2.964892 8 H 2.708198 3.048603 2.170663 2.807635 3.387672 9 H 3.305377 2.378382 2.186892 3.473086 3.929200 10 C 2.514623 2.191583 3.941564 4.416192 3.875884 11 H 2.833044 2.564976 4.756988 5.056048 4.193013 12 H 2.786251 3.094435 4.245992 4.579661 4.180976 13 H 3.430067 2.506330 4.230912 5.017687 4.679184 14 H 1.090080 2.989025 3.710727 3.162671 2.180363 15 H 2.117078 3.753454 3.497241 2.228274 1.086318 16 H 2.102127 2.585636 2.778464 2.166272 1.092960 17 H 3.339943 4.097014 2.188038 1.089415 2.164358 18 H 2.744388 4.024137 2.168506 1.090415 2.213100 19 H 3.795245 3.743446 1.095194 2.137315 3.511937 20 H 3.242944 2.586869 1.092554 2.159744 2.853188 6 7 8 9 10 6 C 0.000000 7 C 1.626769 0.000000 8 H 2.225781 1.090880 0.000000 9 H 2.159579 1.090135 1.766158 0.000000 10 C 1.524880 2.606858 2.793967 2.752911 0.000000 11 H 2.166492 3.565201 3.813478 3.742559 1.090628 12 H 2.171320 2.857749 2.607908 3.136023 1.091344 13 H 2.157095 2.821845 3.093472 2.526095 1.089973 14 H 2.175574 3.137866 3.103168 4.033914 2.665073 15 H 3.447719 3.929096 4.167655 4.943521 4.627957 16 H 2.806477 3.347345 4.033772 4.125928 4.221852 17 H 3.981939 3.471714 3.833660 4.335554 5.434567 18 H 3.448321 2.807851 2.669932 3.832668 4.624701 19 H 3.544884 2.132453 2.459971 2.549143 4.731370 20 H 2.883401 2.158237 3.072056 2.482848 4.281390 11 12 13 14 15 11 H 0.000000 12 H 1.771060 0.000000 13 H 1.765155 1.767204 0.000000 14 H 2.817376 2.592146 3.720259 0.000000 15 H 4.820727 4.793546 5.536310 2.390409 0.000000 16 H 4.435789 4.760834 4.899261 2.991462 1.796435 17 H 6.017165 5.654395 6.010929 4.065553 2.512202 18 H 5.319919 4.526671 5.285780 3.139763 2.502424 19 H 5.644932 4.902850 4.897987 4.589925 4.330619 20 H 4.980559 4.816906 4.455107 4.278343 3.848700 16 17 18 19 20 16 H 0.000000 17 H 2.394770 0.000000 18 H 3.060572 1.765214 0.000000 19 H 3.779773 2.556809 2.456793 0.000000 20 H 2.630046 2.482114 3.070010 1.759135 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4276211 2.1864674 1.6146915 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.6198286903 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.918203 0.260622 -0.703089 2 H 2 1.4430 1.100 -0.971711 0.331257 1.377066 3 C 3 1.9255 1.100 1.625801 0.310542 0.490228 4 C 4 1.9255 1.100 1.406032 0.966221 -0.861430 5 C 5 1.9255 1.100 -0.126519 1.426591 -1.007984 6 C 6 1.9255 1.100 -0.873471 -0.404235 0.572048 7 C 7 1.9255 1.100 0.683376 -0.858833 0.698325 8 H 8 1.4430 1.100 0.867340 -1.657981 -0.021077 9 H 9 1.4430 1.100 0.744352 -1.283428 1.700521 10 C 10 1.9255 1.100 -1.818953 -1.588205 0.743914 11 H 11 1.4430 1.100 -2.858739 -1.263786 0.688542 12 H 12 1.4430 1.100 -1.649356 -2.341641 -0.027191 13 H 13 1.4430 1.100 -1.661179 -2.054353 1.716464 14 H 14 1.4430 1.100 -1.445773 -0.232192 -1.519839 15 H 15 1.4430 1.100 -0.307511 1.812539 -2.007170 16 H 16 1.4430 1.100 -0.262901 2.207128 -0.255174 17 H 17 1.4430 1.100 1.990667 1.875795 -0.994482 18 H 18 1.4430 1.100 1.647061 0.284981 -1.678022 19 H 19 1.4430 1.100 2.654670 -0.062044 0.535601 20 H 20 1.4430 1.100 1.514281 1.041805 1.294275 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.43D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000181 -0.000154 -0.000068 Rot= 1.000000 0.000011 0.000037 -0.000024 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5704923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1372. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1378 939. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1372. Iteration 1 A^-1*A deviation from orthogonality is 6.76D-15 for 1281 1247. Error on total polarization charges = 0.00953 SCF Done: E(RB3LYP) = -274.433875631 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.86805518D+02 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 0.004541247 -0.002840436 -0.001162353 2 1 -0.000087612 0.000137688 0.000065075 3 6 -0.000282857 -0.000314918 -0.000729816 4 6 -0.000714634 -0.000471418 -0.000623768 5 6 -0.001666370 0.001951957 0.002524592 6 6 -0.001972943 0.001838798 0.000984552 7 6 -0.000470701 -0.000034518 -0.001407207 8 1 -0.000119441 0.000036838 -0.000177054 9 1 -0.000156997 -0.000075776 -0.000139562 10 6 -0.000419536 0.000651712 0.000720556 11 1 -0.000059219 -0.000013691 0.000132939 12 1 -0.000016292 0.000123302 -0.000002929 13 1 0.000054311 0.000016608 0.000027233 14 1 0.001796113 -0.001040852 -0.000415731 15 1 -0.000046763 0.000232055 0.000218202 16 1 -0.000059041 -0.000001879 0.000350859 17 1 -0.000085351 -0.000036859 -0.000157394 18 1 -0.000202377 -0.000065241 -0.000069460 19 1 -0.000031877 -0.000053969 -0.000088850 20 1 0.000000340 -0.000039399 -0.000049883 ------------------------------------------------------------------- Cartesian Forces: Max 0.004541247 RMS 0.001011456 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000148( 1) 3 C 1 -0.001951( 2) 2 -0.004013( 20) 4 C 3 -0.001842( 3) 2 0.001137( 21) 1 0.002331( 38) 0 5 C 1 -0.000201( 4) 4 -0.001210( 22) 3 0.006452( 39) 0 6 C 1 0.000138( 5) 5 0.003216( 23) 4 0.015592( 40) 0 7 C 3 0.000269( 6) 4 -0.006643( 24) 6 0.001173( 41) 0 8 H 7 0.000065( 7) 3 -0.000007( 25) 6 -0.000398( 42) 0 9 H 7 -0.000170( 8) 3 0.000439( 26) 6 -0.000121( 43) 0 10 C 6 -0.000201( 9) 1 0.001331( 27) 2 -0.002883( 44) 0 11 H 10 0.000044( 10) 6 0.000107( 28) 9 -0.000411( 45) 0 12 H 10 -0.000087( 11) 6 -0.000116( 29) 11 -0.000133( 46) 0 13 H 10 0.000025( 12) 6 -0.000115( 30) 11 -0.000030( 47) 0 14 H 1 -0.000842( 13) 5 -0.000132( 31) 6 0.003517( 48) 0 15 H 5 -0.000113( 14) 1 0.000281( 32) 4 0.000511( 49) 0 16 H 5 0.000235( 15) 1 -0.000418( 33) 4 0.000357( 50) 0 17 H 4 -0.000062( 16) 3 0.000353( 34) 5 0.000032( 51) 0 18 H 4 0.000041( 17) 3 0.000105( 35) 5 0.000412( 52) 0 19 H 3 -0.000016( 18) 4 -0.000120( 36) 7 -0.000177( 53) 0 20 H 3 -0.000063( 19) 4 -0.000012( 37) 7 0.000011( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.015592269 RMS 0.002712023 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 100 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 1.35181 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913987 0.258042 -0.704093 2 1 0 -0.972674 0.332738 1.377746 3 6 0 1.625540 0.310252 0.489554 4 6 0 1.405369 0.965807 -0.862000 5 6 0 -0.128031 1.428372 -1.005672 6 6 0 -0.875276 -0.402557 0.572951 7 6 0 0.682931 -0.858859 0.697034 8 1 0 0.866018 -1.657576 -0.023011 9 1 0 0.742632 -1.284255 1.698999 10 6 0 -1.819343 -1.587608 0.744574 11 1 0 -2.859392 -1.263926 0.690013 12 1 0 -1.649564 -2.340298 -0.027217 13 1 0 -1.660574 -2.054169 1.716764 14 1 0 -1.426608 -0.243874 -1.524959 15 1 0 -0.308032 1.815023 -2.004795 16 1 0 -0.263567 2.207095 -0.251368 17 1 0 1.989737 1.875408 -0.996197 18 1 0 1.644844 0.284290 -1.678787 19 1 0 2.654325 -0.062645 0.534618 20 1 0 1.514290 1.041368 1.293728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.084005 0.000000 3 C 2.806549 2.745926 0.000000 4 C 2.430077 3.327510 1.518197 0.000000 5 C 1.441648 2.755816 2.561426 1.608081 0.000000 6 C 1.438309 1.094459 2.601756 3.022059 2.530361 7 C 2.400161 2.150418 1.516042 2.506374 2.964506 8 H 2.702199 3.050288 2.170701 2.806588 3.387747 9 H 3.301200 2.379106 2.187405 3.472854 3.928314 10 C 2.514902 2.192142 3.941336 4.415854 3.875569 11 H 2.836287 2.565545 4.757399 5.056544 4.193347 12 H 2.783992 3.094709 4.244853 4.578188 4.180349 13 H 3.429907 2.507083 4.230258 5.016999 4.678508 14 H 1.090193 2.994033 3.698774 3.150070 2.179993 15 H 2.117356 3.752399 3.496400 2.227755 1.086345 16 H 2.103999 2.582646 2.777716 2.167721 1.092591 17 H 3.336586 4.097720 2.188562 1.089436 2.164456 18 H 2.738308 4.024443 2.168582 1.090392 2.214744 19 H 3.790790 3.744638 1.095208 2.137322 3.512425 20 H 3.240589 2.587316 1.092521 2.159799 2.852057 6 7 8 9 10 6 C 0.000000 7 C 1.628379 0.000000 8 H 2.227633 1.090841 0.000000 9 H 2.159399 1.090165 1.766327 0.000000 10 C 1.524816 2.606666 2.793787 2.750757 0.000000 11 H 2.166190 3.565415 3.813403 3.740728 1.090619 12 H 2.171305 2.856524 2.606584 3.133313 1.091342 13 H 2.157041 2.821459 3.093182 2.523585 1.089973 14 H 2.174942 3.124998 3.083915 4.022673 2.666578 15 H 3.447347 3.928299 4.167110 4.942420 4.628282 16 H 2.804277 3.345953 4.032839 4.123820 4.220440 17 H 3.982417 3.471454 3.832990 4.336222 5.434322 18 H 3.448635 2.806527 2.668147 3.831939 4.623556 19 H 3.546138 2.132307 2.460243 2.550036 4.731099 20 H 2.883481 2.158255 3.072191 2.483591 4.280911 11 12 13 14 15 11 H 0.000000 12 H 1.771068 0.000000 13 H 1.765182 1.767332 0.000000 14 H 2.828334 2.586104 3.720305 0.000000 15 H 4.821967 4.793456 5.536246 2.391760 0.000000 16 H 4.435369 4.759203 4.897299 2.996990 1.797277 17 H 6.017705 5.652929 6.010533 4.054919 2.510111 18 H 5.319429 4.524297 5.284311 3.120327 2.502628 19 H 5.645202 4.901716 4.897141 4.574791 4.330105 20 H 4.980758 4.815655 4.454332 4.271501 3.847031 16 17 18 19 20 16 H 0.000000 17 H 2.396282 0.000000 18 H 3.062146 1.765372 0.000000 19 H 3.779363 2.557561 2.457352 0.000000 20 H 2.628120 2.483027 3.070188 1.759197 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4316757 2.1861974 1.6159997 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.6703761902 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.913987 0.258042 -0.704093 2 H 2 1.4430 1.100 -0.972674 0.332738 1.377746 3 C 3 1.9255 1.100 1.625540 0.310252 0.489554 4 C 4 1.9255 1.100 1.405369 0.965807 -0.862000 5 C 5 1.9255 1.100 -0.128031 1.428372 -1.005672 6 C 6 1.9255 1.100 -0.875276 -0.402557 0.572951 7 C 7 1.9255 1.100 0.682931 -0.858859 0.697034 8 H 8 1.4430 1.100 0.866018 -1.657576 -0.023011 9 H 9 1.4430 1.100 0.742632 -1.284255 1.698999 10 C 10 1.9255 1.100 -1.819343 -1.587608 0.744574 11 H 11 1.4430 1.100 -2.859392 -1.263926 0.690013 12 H 12 1.4430 1.100 -1.649564 -2.340298 -0.027217 13 H 13 1.4430 1.100 -1.660574 -2.054169 1.716764 14 H 14 1.4430 1.100 -1.426608 -0.243874 -1.524959 15 H 15 1.4430 1.100 -0.308032 1.815023 -2.004795 16 H 16 1.4430 1.100 -0.263567 2.207095 -0.251368 17 H 17 1.4430 1.100 1.989737 1.875408 -0.996197 18 H 18 1.4430 1.100 1.644844 0.284290 -1.678787 19 H 19 1.4430 1.100 2.654325 -0.062645 0.534618 20 H 20 1.4430 1.100 1.514290 1.041368 1.293728 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.42D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000174 -0.000152 -0.000069 Rot= 1.000000 0.000011 0.000036 -0.000023 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5713200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1372. Iteration 1 A*A^-1 deviation from orthogonality is 1.54D-15 for 1013 754. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1372. Iteration 1 A^-1*A deviation from orthogonality is 6.81D-15 for 1269 1250. Error on total polarization charges = 0.00953 SCF Done: E(RB3LYP) = -274.434075027 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.87319377D+02 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 0.004556449 -0.002864768 -0.001166256 2 1 -0.000101375 0.000144938 0.000056718 3 6 -0.000274240 -0.000322665 -0.000742904 4 6 -0.000745427 -0.000422661 -0.000623961 5 6 -0.001620776 0.001887210 0.002502719 6 6 -0.001954737 0.001796066 0.000941435 7 6 -0.000511921 -0.000022731 -0.001410880 8 1 -0.000122847 0.000037158 -0.000176870 9 1 -0.000156235 -0.000074669 -0.000140870 10 6 -0.000431885 0.000651441 0.000725293 11 1 -0.000059226 -0.000011402 0.000136405 12 1 -0.000019689 0.000121233 -0.000002441 13 1 0.000055883 0.000017085 0.000026788 14 1 0.001830848 -0.000969920 -0.000323384 15 1 -0.000048213 0.000228067 0.000217004 16 1 -0.000078117 -0.000003304 0.000345434 17 1 -0.000083063 -0.000036120 -0.000155062 18 1 -0.000204663 -0.000059810 -0.000069954 19 1 -0.000032672 -0.000054417 -0.000089537 20 1 0.000001903 -0.000040731 -0.000049678 ------------------------------------------------------------------- Cartesian Forces: Max 0.004556449 RMS 0.001007100 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000161( 1) 3 C 1 -0.002004( 2) 2 -0.003938( 20) 4 C 3 -0.001835( 3) 2 0.001161( 21) 1 0.002399( 38) 0 5 C 1 -0.000229( 4) 4 -0.001453( 22) 3 0.006420( 39) 0 6 C 1 0.000133( 5) 5 0.003325( 23) 4 0.015452( 40) 0 7 C 3 0.000286( 6) 4 -0.006726( 24) 6 0.001084( 41) 0 8 H 7 0.000064( 7) 3 -0.000002( 25) 6 -0.000402( 42) 0 9 H 7 -0.000173( 8) 3 0.000438( 26) 6 -0.000126( 43) 0 10 C 6 -0.000192( 9) 1 0.001340( 27) 2 -0.002926( 44) 0 11 H 10 0.000044( 10) 6 0.000104( 28) 9 -0.000422( 45) 0 12 H 10 -0.000086( 11) 6 -0.000108( 29) 11 -0.000135( 46) 0 13 H 10 0.000024( 12) 6 -0.000118( 30) 11 -0.000031( 47) 0 14 H 1 -0.000942( 13) 5 -0.000137( 31) 6 0.003392( 48) 0 15 H 5 -0.000113( 14) 1 0.000274( 32) 4 0.000507( 49) 0 16 H 5 0.000234( 15) 1 -0.000442( 33) 4 0.000324( 50) 0 17 H 4 -0.000060( 16) 3 0.000347( 34) 5 0.000033( 51) 0 18 H 4 0.000038( 17) 3 0.000115( 35) 5 0.000413( 52) 0 19 H 3 -0.000017( 18) 4 -0.000120( 36) 7 -0.000179( 53) 0 20 H 3 -0.000064( 19) 4 -0.000009( 37) 7 0.000008( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.015451578 RMS 0.002701981 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= -0.0000197286 Current lowest Hessian eigenvalue = 0.0001654061 Pt 22 Step number 1 out of a maximum of 100 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 1.41626 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909693 0.255451 -0.705060 2 1 0 -0.973786 0.334289 1.378319 3 6 0 1.625284 0.309954 0.488861 4 6 0 1.404672 0.965436 -0.862573 5 6 0 -0.129511 1.430108 -1.003362 6 6 0 -0.877078 -0.400904 0.573822 7 6 0 0.682444 -0.858874 0.695730 8 1 0 0.864647 -1.657163 -0.024958 9 1 0 0.740905 -1.285080 1.697455 10 6 0 -1.819747 -1.587007 0.745242 11 1 0 -2.860055 -1.264044 0.691532 12 1 0 -1.649814 -2.338968 -0.027228 13 1 0 -1.659947 -2.053974 1.717068 14 1 0 -1.407301 -0.255237 -1.529708 15 1 0 -0.308575 1.817474 -2.002411 16 1 0 -0.264438 2.207029 -0.247595 17 1 0 1.988824 1.875033 -0.997899 18 1 0 1.642585 0.283653 -1.679567 19 1 0 2.653975 -0.063261 0.533617 20 1 0 1.514317 1.040911 1.293177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.085855 0.000000 3 C 2.802593 2.747161 0.000000 4 C 2.425938 3.328214 1.518124 0.000000 5 C 1.441349 2.754273 2.561402 1.609179 0.000000 6 C 1.437848 1.094110 2.602759 3.022664 2.529619 7 C 2.395586 2.152362 1.515883 2.505600 2.964055 8 H 2.696092 3.052033 2.170744 2.805576 3.387752 9 H 3.296936 2.379993 2.187912 3.472629 3.927376 10 C 2.515200 2.192673 3.941121 4.415532 3.875242 11 H 2.839585 2.566000 4.757816 5.057046 4.193684 12 H 2.781770 3.094976 4.243749 4.576765 4.179724 13 H 3.429728 2.507862 4.229586 5.016302 4.677799 14 H 1.090165 2.998682 3.686548 3.137245 2.179490 15 H 2.117634 3.751223 3.495549 2.227199 1.086377 16 H 2.105774 2.579520 2.777105 2.169258 1.092243 17 H 3.333197 4.098459 2.189084 1.089455 2.164563 18 H 2.732139 4.024752 2.168657 1.090371 2.216289 19 H 3.786242 3.745961 1.095216 2.137364 3.512869 20 H 3.238166 2.587899 1.092490 2.159856 2.850918 6 7 8 9 10 6 C 0.000000 7 C 1.629940 0.000000 8 H 2.229423 1.090805 0.000000 9 H 2.159209 1.090194 1.766484 0.000000 10 C 1.524746 2.606452 2.793582 2.748601 0.000000 11 H 2.165886 3.565596 3.813305 3.738881 1.090610 12 H 2.171284 2.855307 2.605259 3.130615 1.091344 13 H 2.156974 2.821027 3.092845 2.521046 1.089972 14 H 2.174211 3.111910 3.064542 4.011227 2.668168 15 H 3.446936 3.927457 4.166518 4.941280 4.628577 16 H 2.802030 3.344579 4.031920 4.121742 4.218937 17 H 3.982913 3.471203 3.832336 4.336882 5.434104 18 H 3.448925 2.805223 2.666400 3.831218 4.622425 19 H 3.547387 2.132186 2.460534 2.550922 4.730833 20 H 2.883587 2.158272 3.072321 2.484319 4.280441 11 12 13 14 15 11 H 0.000000 12 H 1.771090 0.000000 13 H 1.765212 1.767454 0.000000 14 H 2.839382 2.580347 3.720328 0.000000 15 H 4.823186 4.793357 5.536139 2.393068 0.000000 16 H 4.434809 4.757512 4.895253 3.002116 1.798076 17 H 6.018273 5.651521 6.010131 4.044074 2.508068 18 H 5.318951 4.521975 5.282836 3.100752 2.502770 19 H 5.645471 4.900611 4.896266 4.559400 4.329585 20 H 4.980956 4.814434 4.453532 4.264332 3.845372 16 17 18 19 20 16 H 0.000000 17 H 2.397993 0.000000 18 H 3.063765 1.765515 0.000000 19 H 3.779107 2.558310 2.457934 0.000000 20 H 2.626363 2.483937 3.070358 1.759247 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4359389 2.1859286 1.6173286 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.7241631265 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.909693 0.255451 -0.705060 2 H 2 1.4430 1.100 -0.973786 0.334289 1.378319 3 C 3 1.9255 1.100 1.625284 0.309954 0.488861 4 C 4 1.9255 1.100 1.404672 0.965436 -0.862573 5 C 5 1.9255 1.100 -0.129511 1.430108 -1.003362 6 C 6 1.9255 1.100 -0.877078 -0.400904 0.573822 7 C 7 1.9255 1.100 0.682444 -0.858874 0.695730 8 H 8 1.4430 1.100 0.864647 -1.657163 -0.024958 9 H 9 1.4430 1.100 0.740905 -1.285080 1.697455 10 C 10 1.9255 1.100 -1.819747 -1.587007 0.745242 11 H 11 1.4430 1.100 -2.860055 -1.264044 0.691532 12 H 12 1.4430 1.100 -1.649814 -2.338968 -0.027228 13 H 13 1.4430 1.100 -1.659947 -2.053974 1.717068 14 H 14 1.4430 1.100 -1.407301 -0.255237 -1.529708 15 H 15 1.4430 1.100 -0.308575 1.817474 -2.002411 16 H 16 1.4430 1.100 -0.264438 2.207029 -0.247595 17 H 17 1.4430 1.100 1.988824 1.875033 -0.997899 18 H 18 1.4430 1.100 1.642585 0.283653 -1.679567 19 H 19 1.4430 1.100 2.653975 -0.063261 0.533617 20 H 20 1.4430 1.100 1.514317 1.040911 1.293177 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.41D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000169 -0.000146 -0.000064 Rot= 1.000000 0.000009 0.000035 -0.000022 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5688387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1359. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1248 65. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1359. Iteration 1 A^-1*A deviation from orthogonality is 8.01D-15 for 1281 1248. Error on total polarization charges = 0.00953 SCF Done: E(RB3LYP) = -274.434272448 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.87810475D+02 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 0.004577691 -0.002826415 -0.001098806 2 1 -0.000112415 0.000148180 0.000046104 3 6 -0.000264034 -0.000328538 -0.000753236 4 6 -0.000770371 -0.000367079 -0.000618550 5 6 -0.001563643 0.001813808 0.002468725 6 6 -0.001925646 0.001743535 0.000894972 7 6 -0.000549378 -0.000009698 -0.001406436 8 1 -0.000125500 0.000037212 -0.000175256 9 1 -0.000154420 -0.000073205 -0.000140575 10 6 -0.000441156 0.000645490 0.000725745 11 1 -0.000059089 -0.000009268 0.000138366 12 1 -0.000023931 0.000117835 -0.000000618 13 1 0.000057024 0.000018020 0.000026972 14 1 0.001813120 -0.000939415 -0.000298412 15 1 -0.000049924 0.000221009 0.000214826 16 1 -0.000094091 -0.000006461 0.000337312 17 1 -0.000080128 -0.000034246 -0.000151357 18 1 -0.000205351 -0.000053532 -0.000070369 19 1 -0.000032418 -0.000055172 -0.000090116 20 1 0.000003660 -0.000042060 -0.000049293 ------------------------------------------------------------------- Cartesian Forces: Max 0.004577691 RMS 0.000996281 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000176( 1) 3 C 1 -0.002037( 2) 2 -0.003900( 20) 4 C 3 -0.001822( 3) 2 0.001184( 21) 1 0.002454( 38) 0 5 C 1 -0.000255( 4) 4 -0.001675( 22) 3 0.006399( 39) 0 6 C 1 0.000129( 5) 5 0.003413( 23) 4 0.015295( 40) 0 7 C 3 0.000299( 6) 4 -0.006761( 24) 6 0.000982( 41) 0 8 H 7 0.000062( 7) 3 0.000003( 25) 6 -0.000404( 42) 0 9 H 7 -0.000174( 8) 3 0.000433( 26) 6 -0.000128( 43) 0 10 C 6 -0.000178( 9) 1 0.001347( 27) 2 -0.002955( 44) 0 11 H 10 0.000045( 10) 6 0.000100( 28) 9 -0.000427( 45) 0 12 H 10 -0.000086( 11) 6 -0.000096( 29) 11 -0.000135( 46) 0 13 H 10 0.000024( 12) 6 -0.000121( 30) 11 -0.000032( 47) 0 14 H 1 -0.000952( 13) 5 -0.000138( 31) 6 0.003315( 48) 0 15 H 5 -0.000113( 14) 1 0.000261( 32) 4 0.000499( 49) 0 16 H 5 0.000229( 15) 1 -0.000462( 33) 4 0.000294( 50) 0 17 H 4 -0.000057( 16) 3 0.000338( 34) 5 0.000032( 51) 0 18 H 4 0.000034( 17) 3 0.000125( 35) 5 0.000410( 52) 0 19 H 3 -0.000017( 18) 4 -0.000121( 36) 7 -0.000180( 53) 0 20 H 3 -0.000065( 19) 4 -0.000006( 37) 7 0.000005( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.015295073 RMS 0.002689125 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 100 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 1.48071 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905330 0.252860 -0.705981 2 1 0 -0.975034 0.335896 1.378788 3 6 0 1.625035 0.309646 0.488150 4 6 0 1.403944 0.965115 -0.863148 5 6 0 -0.130955 1.431798 -1.001054 6 6 0 -0.878876 -0.399280 0.574661 7 6 0 0.681916 -0.858876 0.694413 8 1 0 0.863227 -1.656746 -0.026913 9 1 0 0.739172 -1.285896 1.695893 10 6 0 -1.820166 -1.586405 0.745920 11 1 0 -2.860725 -1.264138 0.693091 12 1 0 -1.650115 -2.337660 -0.027216 13 1 0 -1.659302 -2.053763 1.717382 14 1 0 -1.387895 -0.266383 -1.534194 15 1 0 -0.309144 1.819876 -2.000021 16 1 0 -0.265495 2.206931 -0.243862 17 1 0 1.987930 1.874676 -0.999580 18 1 0 1.640291 0.283081 -1.680363 19 1 0 2.653624 -0.063896 0.532593 20 1 0 1.514366 1.040432 1.292623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.087586 0.000000 3 C 2.798557 2.748507 0.000000 4 C 2.421726 3.328924 1.518067 0.000000 5 C 1.441048 2.752656 2.561339 1.610195 0.000000 6 C 1.437369 1.093778 2.603773 3.023266 2.528855 7 C 2.390902 2.154375 1.515738 2.504848 2.963538 8 H 2.689893 3.053820 2.170792 2.804606 3.387691 9 H 3.292591 2.381022 2.188413 3.472415 3.926386 10 C 2.515520 2.193173 3.940922 4.415228 3.874906 11 H 2.842931 2.566343 4.758239 5.057554 4.194024 12 H 2.779608 3.095235 4.242693 4.575411 4.179117 13 H 3.429529 2.508652 4.228899 5.015599 4.677058 14 H 1.090147 3.003108 3.674158 3.124301 2.178980 15 H 2.117904 3.749928 3.494687 2.226605 1.086412 16 H 2.107448 2.576279 2.776623 2.170864 1.091911 17 H 3.329781 4.099224 2.189601 1.089475 2.164676 18 H 2.725899 4.025062 2.168730 1.090354 2.217730 19 H 3.781607 3.747404 1.095218 2.137441 3.513268 20 H 3.235679 2.588611 1.092462 2.159911 2.849773 6 7 8 9 10 6 C 0.000000 7 C 1.631454 0.000000 8 H 2.231151 1.090771 0.000000 9 H 2.159011 1.090223 1.766630 0.000000 10 C 1.524671 2.606217 2.793352 2.746446 0.000000 11 H 2.165578 3.565746 3.813183 3.737023 1.090600 12 H 2.171263 2.854106 2.603946 3.127940 1.091349 13 H 2.156893 2.820554 3.092465 2.518483 1.089972 14 H 2.173484 3.098686 3.045087 3.999661 2.669876 15 H 3.446482 3.926562 4.165874 4.940098 4.628837 16 H 2.799742 3.343220 4.031014 4.119690 4.217353 17 H 3.983427 3.470964 3.831707 4.337533 5.433917 18 H 3.449196 2.803946 2.664705 3.830511 4.621320 19 H 3.548634 2.132090 2.460841 2.551799 4.730575 20 H 2.883721 2.158285 3.072446 2.485025 4.279983 11 12 13 14 15 11 H 0.000000 12 H 1.771121 0.000000 13 H 1.765247 1.767571 0.000000 14 H 2.850534 2.574865 3.720368 0.000000 15 H 4.824372 4.793253 5.535982 2.394405 0.000000 16 H 4.434120 4.755777 4.893127 3.006995 1.798836 17 H 6.018866 5.650190 6.009727 4.033131 2.506080 18 H 5.318488 4.519729 5.281366 3.081102 2.502843 19 H 5.645740 4.899546 4.895367 4.543840 4.329056 20 H 4.981154 4.813254 4.452710 4.256968 3.843726 16 17 18 19 20 16 H 0.000000 17 H 2.399881 0.000000 18 H 3.065413 1.765643 0.000000 19 H 3.778993 2.559055 2.458538 0.000000 20 H 2.624769 2.484839 3.070519 1.759288 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4403974 2.1856549 1.6186733 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.7804723787 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.905330 0.252860 -0.705981 2 H 2 1.4430 1.100 -0.975034 0.335896 1.378788 3 C 3 1.9255 1.100 1.625035 0.309646 0.488150 4 C 4 1.9255 1.100 1.403944 0.965115 -0.863148 5 C 5 1.9255 1.100 -0.130955 1.431798 -1.001054 6 C 6 1.9255 1.100 -0.878876 -0.399280 0.574661 7 C 7 1.9255 1.100 0.681916 -0.858876 0.694413 8 H 8 1.4430 1.100 0.863227 -1.656746 -0.026913 9 H 9 1.4430 1.100 0.739172 -1.285896 1.695893 10 C 10 1.9255 1.100 -1.820166 -1.586405 0.745920 11 H 11 1.4430 1.100 -2.860725 -1.264138 0.693091 12 H 12 1.4430 1.100 -1.650115 -2.337660 -0.027216 13 H 13 1.4430 1.100 -1.659302 -2.053763 1.717382 14 H 14 1.4430 1.100 -1.387895 -0.266383 -1.534194 15 H 15 1.4430 1.100 -0.309144 1.819876 -2.000021 16 H 16 1.4430 1.100 -0.265495 2.206931 -0.243862 17 H 17 1.4430 1.100 1.987930 1.874676 -0.999580 18 H 18 1.4430 1.100 1.640291 0.283081 -1.680363 19 H 19 1.4430 1.100 2.653624 -0.063896 0.532593 20 H 20 1.4430 1.100 1.514366 1.040432 1.292623 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.40D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000163 -0.000141 -0.000062 Rot= 1.000000 0.000008 0.000033 -0.000021 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5688387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 65. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1247 65. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1375. Iteration 1 A^-1*A deviation from orthogonality is 8.39D-15 for 1264 1247. Error on total polarization charges = 0.00953 SCF Done: E(RB3LYP) = -274.434466886 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.88279853D+02 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 0.004565450 -0.002778574 -0.001032708 2 1 -0.000121998 0.000149978 0.000036462 3 6 -0.000251458 -0.000332641 -0.000760395 4 6 -0.000788270 -0.000306042 -0.000608050 5 6 -0.001498345 0.001732723 0.002420963 6 6 -0.001888136 0.001681029 0.000844787 7 6 -0.000581820 0.000003910 -0.001394199 8 1 -0.000127447 0.000036874 -0.000172579 9 1 -0.000151938 -0.000070917 -0.000139491 10 6 -0.000448330 0.000634219 0.000723236 11 1 -0.000058584 -0.000007070 0.000139125 12 1 -0.000028700 0.000113660 0.000001947 13 1 0.000057400 0.000019341 0.000027529 14 1 0.001789494 -0.000902879 -0.000269663 15 1 -0.000051335 0.000212605 0.000211458 16 1 -0.000108052 -0.000009029 0.000327774 17 1 -0.000076980 -0.000031628 -0.000146292 18 1 -0.000204655 -0.000046336 -0.000070655 19 1 -0.000031977 -0.000055875 -0.000090605 20 1 0.000005682 -0.000043346 -0.000048645 ------------------------------------------------------------------- Cartesian Forces: Max 0.004565450 RMS 0.000980301 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000189( 1) 3 C 1 -0.002051( 2) 2 -0.003852( 20) 4 C 3 -0.001802( 3) 2 0.001204( 21) 1 0.002506( 38) 0 5 C 1 -0.000278( 4) 4 -0.001899( 22) 3 0.006347( 39) 0 6 C 1 0.000128( 5) 5 0.003493( 23) 4 0.015065( 40) 0 7 C 3 0.000309( 6) 4 -0.006752( 24) 6 0.000871( 41) 0 8 H 7 0.000060( 7) 3 0.000009( 25) 6 -0.000403( 42) 0 9 H 7 -0.000173( 8) 3 0.000426( 26) 6 -0.000128( 43) 0 10 C 6 -0.000162( 9) 1 0.001352( 27) 2 -0.002972( 44) 0 11 H 10 0.000045( 10) 6 0.000096( 28) 9 -0.000427( 45) 0 12 H 10 -0.000085( 11) 6 -0.000082( 29) 11 -0.000134( 46) 0 13 H 10 0.000024( 12) 6 -0.000124( 30) 11 -0.000030( 47) 0 14 H 1 -0.000960( 13) 5 -0.000139( 31) 6 0.003222( 48) 0 15 H 5 -0.000113( 14) 1 0.000247( 32) 4 0.000487( 49) 0 16 H 5 0.000223( 15) 1 -0.000476( 33) 4 0.000264( 50) 0 17 H 4 -0.000054( 16) 3 0.000327( 34) 5 0.000030( 51) 0 18 H 4 0.000030( 17) 3 0.000135( 35) 5 0.000404( 52) 0 19 H 3 -0.000016( 18) 4 -0.000122( 36) 7 -0.000182( 53) 0 20 H 3 -0.000065( 19) 4 -0.000002( 37) 7 0.000002( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.015065081 RMS 0.002664213 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 100 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 1.54516 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900904 0.250267 -0.706858 2 1 0 -0.976413 0.337549 1.379159 3 6 0 1.624795 0.309329 0.487418 4 6 0 1.403188 0.964847 -0.863723 5 6 0 -0.132364 1.433441 -0.998750 6 6 0 -0.880672 -0.397688 0.575467 7 6 0 0.681349 -0.858865 0.693084 8 1 0 0.861760 -1.656325 -0.028873 9 1 0 0.737435 -1.286700 1.694315 10 6 0 -1.820600 -1.585803 0.746609 11 1 0 -2.861402 -1.264208 0.694689 12 1 0 -1.650474 -2.336381 -0.027176 13 1 0 -1.658643 -2.053530 1.717711 14 1 0 -1.368384 -0.277315 -1.538424 15 1 0 -0.309738 1.822229 -1.997628 16 1 0 -0.266727 2.206802 -0.240170 17 1 0 1.987054 1.874346 -1.001232 18 1 0 1.637967 0.282583 -1.681178 19 1 0 2.653270 -0.064552 0.531543 20 1 0 1.514441 1.039927 1.292067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.089207 0.000000 3 C 2.794447 2.749960 0.000000 4 C 2.417451 3.329643 1.518024 0.000000 5 C 1.440748 2.750972 2.561236 1.611127 0.000000 6 C 1.436876 1.093462 2.604800 3.023869 2.528073 7 C 2.386113 2.156451 1.515607 2.504122 2.962954 8 H 2.683606 3.055645 2.170846 2.803688 3.387565 9 H 3.288169 2.382181 2.188907 3.472211 3.925342 10 C 2.515862 2.193639 3.940742 4.414951 3.874565 11 H 2.846317 2.566575 4.758670 5.058069 4.194365 12 H 2.777512 3.095487 4.241695 4.574141 4.178537 13 H 3.429313 2.509446 4.228201 5.014899 4.676286 14 H 1.090130 3.007323 3.661599 3.111238 2.178459 15 H 2.118166 3.748522 3.493814 2.225973 1.086451 16 H 2.109029 2.572933 2.776264 2.172529 1.091597 17 H 3.326348 4.100017 2.190112 1.089494 2.164795 18 H 2.719597 4.025378 2.168801 1.090339 2.219066 19 H 3.776890 3.748965 1.095215 2.137554 3.513621 20 H 3.233134 2.589455 1.092434 2.159965 2.848625 6 7 8 9 10 6 C 0.000000 7 C 1.632920 0.000000 8 H 2.232815 1.090739 0.000000 9 H 2.158804 1.090253 1.766764 0.000000 10 C 1.524589 2.605965 2.793098 2.744294 0.000000 11 H 2.165263 3.565865 3.813034 3.735156 1.090591 12 H 2.171246 2.852933 2.602652 3.125296 1.091354 13 H 2.156798 2.820044 3.092047 2.515903 1.089971 14 H 2.172761 3.085326 3.025551 3.987974 2.671707 15 H 3.445984 3.925615 4.165182 4.938871 4.629062 16 H 2.797420 3.341875 4.030121 4.117660 4.215697 17 H 3.983964 3.470737 3.831111 4.338172 5.433766 18 H 3.449457 2.802703 2.663077 3.829825 4.620249 19 H 3.549881 2.132018 2.461162 2.552667 4.730325 20 H 2.883889 2.158295 3.072565 2.485706 4.279542 11 12 13 14 15 11 H 0.000000 12 H 1.771155 0.000000 13 H 1.765285 1.767682 0.000000 14 H 2.861792 2.569669 3.720431 0.000000 15 H 4.825521 4.793150 5.535774 2.395764 0.000000 16 H 4.433307 4.754012 4.890926 3.011636 1.799556 17 H 6.019485 5.648949 6.009324 4.022088 2.504152 18 H 5.318047 4.517581 5.279916 3.061374 2.502839 19 H 5.646008 4.898529 4.894448 4.528105 4.328517 20 H 4.981356 4.812126 4.451867 4.249411 3.842098 16 17 18 19 20 16 H 0.000000 17 H 2.401931 0.000000 18 H 3.067080 1.765757 0.000000 19 H 3.779017 2.559798 2.459162 0.000000 20 H 2.623339 2.485727 3.070671 1.759319 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4450512 2.1853720 1.6200298 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.8391382383 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.900904 0.250267 -0.706858 2 H 2 1.4430 1.100 -0.976413 0.337549 1.379159 3 C 3 1.9255 1.100 1.624795 0.309329 0.487418 4 C 4 1.9255 1.100 1.403188 0.964847 -0.863723 5 C 5 1.9255 1.100 -0.132364 1.433441 -0.998750 6 C 6 1.9255 1.100 -0.880672 -0.397688 0.575467 7 C 7 1.9255 1.100 0.681349 -0.858865 0.693084 8 H 8 1.4430 1.100 0.861760 -1.656325 -0.028873 9 H 9 1.4430 1.100 0.737435 -1.286700 1.694315 10 C 10 1.9255 1.100 -1.820600 -1.585803 0.746609 11 H 11 1.4430 1.100 -2.861402 -1.264208 0.694689 12 H 12 1.4430 1.100 -1.650474 -2.336381 -0.027176 13 H 13 1.4430 1.100 -1.658643 -2.053530 1.717711 14 H 14 1.4430 1.100 -1.368384 -0.277315 -1.538424 15 H 15 1.4430 1.100 -0.309738 1.822229 -1.997628 16 H 16 1.4430 1.100 -0.266727 2.206802 -0.240170 17 H 17 1.4430 1.100 1.987054 1.874346 -1.001232 18 H 18 1.4430 1.100 1.637967 0.282583 -1.681178 19 H 19 1.4430 1.100 2.653270 -0.064552 0.531543 20 H 20 1.4430 1.100 1.514441 1.039927 1.292067 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.40D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000157 -0.000136 -0.000059 Rot= 1.000000 0.000007 0.000032 -0.000021 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5721483. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 401. Iteration 1 A*A^-1 deviation from orthogonality is 3.73D-15 for 1379 922. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 401. Iteration 1 A^-1*A deviation from orthogonality is 8.42D-15 for 1283 1250. Error on total polarization charges = 0.00952 SCF Done: E(RB3LYP) = -274.434657422 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.88728564D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=653394279. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 9.92D-02 1.45D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 3.92D-03 9.58D-03. 57 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 4.84D-05 1.16D-03. 57 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 1.43D-07 4.61D-05. 57 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 1.87D-10 1.48D-06. 31 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 1.80D-13 4.51D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 316 with 63 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 0.004526775 -0.002722608 -0.000970864 2 1 -0.000130206 0.000150278 0.000027192 3 6 -0.000236551 -0.000334935 -0.000764345 4 6 -0.000799095 -0.000240260 -0.000593000 5 6 -0.001426499 0.001644469 0.002361461 6 6 -0.001843838 0.001610163 0.000791432 7 6 -0.000608881 0.000017746 -0.001374971 8 1 -0.000128421 0.000036193 -0.000168621 9 1 -0.000148773 -0.000067909 -0.000137484 10 6 -0.000454459 0.000618547 0.000718605 11 1 -0.000057775 -0.000004677 0.000138859 12 1 -0.000033923 0.000109085 0.000004297 13 1 0.000057027 0.000020780 0.000028336 14 1 0.001756437 -0.000860818 -0.000235023 15 1 -0.000052403 0.000202931 0.000206702 16 1 -0.000120238 -0.000011488 0.000316506 17 1 -0.000073472 -0.000028278 -0.000139882 18 1 -0.000202382 -0.000038230 -0.000070642 19 1 -0.000031312 -0.000056483 -0.000090917 20 1 0.000007989 -0.000044506 -0.000047641 ------------------------------------------------------------------- Cartesian Forces: Max 0.004526775 RMS 0.000959980 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000202( 1) 3 C 1 -0.002043( 2) 2 -0.003795( 20) 4 C 3 -0.001777( 3) 2 0.001225( 21) 1 0.002551( 38) 0 5 C 1 -0.000299( 4) 4 -0.002132( 22) 3 0.006268( 39) 0 6 C 1 0.000127( 5) 5 0.003574( 23) 4 0.014766( 40) 0 7 C 3 0.000316( 6) 4 -0.006702( 24) 6 0.000756( 41) 0 8 H 7 0.000058( 7) 3 0.000014( 25) 6 -0.000398( 42) 0 9 H 7 -0.000172( 8) 3 0.000416( 26) 6 -0.000126( 43) 0 10 C 6 -0.000143( 9) 1 0.001350( 27) 2 -0.002979( 44) 0 11 H 10 0.000045( 10) 6 0.000091( 28) 9 -0.000424( 45) 0 12 H 10 -0.000085( 11) 6 -0.000067( 29) 11 -0.000134( 46) 0 13 H 10 0.000024( 12) 6 -0.000125( 30) 11 -0.000027( 47) 0 14 H 1 -0.000967( 13) 5 -0.000135( 31) 6 0.003107( 48) 0 15 H 5 -0.000111( 14) 1 0.000231( 32) 4 0.000473( 49) 0 16 H 5 0.000217( 15) 1 -0.000486( 33) 4 0.000235( 50) 0 17 H 4 -0.000050( 16) 3 0.000313( 34) 5 0.000027( 51) 0 18 H 4 0.000026( 17) 3 0.000146( 35) 5 0.000394( 52) 0 19 H 3 -0.000015( 18) 4 -0.000122( 36) 7 -0.000183( 53) 0 20 H 3 -0.000066( 19) 4 0.000002( 37) 7 -0.000002( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.014766307 RMS 0.002628314 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 100 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 1.60961 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896413 0.247671 -0.707690 2 1 0 -0.977938 0.339255 1.379420 3 6 0 1.624565 0.308999 0.486664 4 6 0 1.402401 0.964641 -0.864297 5 6 0 -0.133734 1.435029 -0.996452 6 6 0 -0.882467 -0.396129 0.576234 7 6 0 0.680741 -0.858841 0.691742 8 1 0 0.860249 -1.655908 -0.030828 9 1 0 0.735697 -1.287480 1.692723 10 6 0 -1.821052 -1.585202 0.747311 11 1 0 -2.862086 -1.264247 0.696320 12 1 0 -1.650906 -2.335131 -0.027108 13 1 0 -1.657977 -2.053276 1.718056 14 1 0 -1.348730 -0.287983 -1.542282 15 1 0 -0.310357 1.824523 -1.995235 16 1 0 -0.268152 2.206641 -0.236531 17 1 0 1.986203 1.874048 -1.002839 18 1 0 1.635617 0.282176 -1.682014 19 1 0 2.652918 -0.065230 0.530466 20 1 0 1.514548 1.039395 1.291510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.090709 0.000000 3 C 2.790265 2.751536 0.000000 4 C 2.413114 3.330374 1.517998 0.000000 5 C 1.440445 2.749212 2.561092 1.611968 0.000000 6 C 1.436361 1.093166 2.605847 3.024475 2.527267 7 C 2.381217 2.158599 1.515491 2.503425 2.962297 8 H 2.677240 3.057516 2.170907 2.802834 3.387377 9 H 3.283665 2.383479 2.189387 3.472017 3.924237 10 C 2.516229 2.194068 3.940585 4.414706 3.874215 11 H 2.849739 2.566682 4.759107 5.058589 4.194696 12 H 2.775485 3.095730 4.240767 4.572972 4.177984 13 H 3.429079 2.510245 4.227500 5.014209 4.675483 14 H 1.089981 3.011188 3.648766 3.097976 2.177824 15 H 2.118418 3.746996 3.492930 2.225299 1.086493 16 H 2.110514 2.569479 2.776047 2.174259 1.091299 17 H 3.322904 4.100839 2.190611 1.089513 2.164928 18 H 2.713241 4.025705 2.168872 1.090325 2.220286 19 H 3.772093 3.750659 1.095205 2.137706 3.513927 20 H 3.230536 2.590446 1.092409 2.160016 2.847478 6 7 8 9 10 6 C 0.000000 7 C 1.634339 0.000000 8 H 2.234418 1.090710 0.000000 9 H 2.158590 1.090283 1.766885 0.000000 10 C 1.524501 2.605696 2.792825 2.742153 0.000000 11 H 2.164934 3.565950 3.812862 3.733283 1.090580 12 H 2.171232 2.851799 2.601395 3.122702 1.091361 13 H 2.156690 2.819503 3.091595 2.513316 1.089969 14 H 2.171913 3.071724 3.005877 3.976064 2.673593 15 H 3.445439 3.924609 4.164445 4.937593 4.629252 16 H 2.795063 3.340549 4.029254 4.115656 4.213966 17 H 3.984525 3.470521 3.830557 4.338788 5.433656 18 H 3.449714 2.801504 2.661537 3.829168 4.619229 19 H 3.551132 2.131973 2.461498 2.553522 4.730089 20 H 2.884100 2.158299 3.072677 2.486349 4.279122 11 12 13 14 15 11 H 0.000000 12 H 1.771185 0.000000 13 H 1.765331 1.767792 0.000000 14 H 2.873095 2.564737 3.720443 0.000000 15 H 4.826622 4.793049 5.535516 2.397095 0.000000 16 H 4.432355 4.752217 4.888652 3.015922 1.800232 17 H 6.020128 5.647814 6.008926 4.010880 2.502297 18 H 5.317634 4.515556 5.278501 3.041535 2.502750 19 H 5.646275 4.897575 4.893517 4.512104 4.327970 20 H 4.981561 4.811058 4.451008 4.241541 3.840494 16 17 18 19 20 16 H 0.000000 17 H 2.404156 0.000000 18 H 3.068766 1.765855 0.000000 19 H 3.779197 2.560533 2.459808 0.000000 20 H 2.622097 2.486592 3.070811 1.759338 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4499302 2.1850797 1.6213972 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.9008949168 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.896413 0.247671 -0.707690 2 H 2 1.4430 1.100 -0.977938 0.339255 1.379420 3 C 3 1.9255 1.100 1.624565 0.308999 0.486664 4 C 4 1.9255 1.100 1.402401 0.964641 -0.864297 5 C 5 1.9255 1.100 -0.133734 1.435029 -0.996452 6 C 6 1.9255 1.100 -0.882467 -0.396129 0.576234 7 C 7 1.9255 1.100 0.680741 -0.858841 0.691742 8 H 8 1.4430 1.100 0.860249 -1.655908 -0.030828 9 H 9 1.4430 1.100 0.735697 -1.287480 1.692723 10 C 10 1.9255 1.100 -1.821052 -1.585202 0.747311 11 H 11 1.4430 1.100 -2.862086 -1.264247 0.696320 12 H 12 1.4430 1.100 -1.650906 -2.335131 -0.027108 13 H 13 1.4430 1.100 -1.657977 -2.053276 1.718056 14 H 14 1.4430 1.100 -1.348730 -0.287983 -1.542282 15 H 15 1.4430 1.100 -0.310357 1.824523 -1.995235 16 H 16 1.4430 1.100 -0.268152 2.206641 -0.236531 17 H 17 1.4430 1.100 1.986203 1.874048 -1.002839 18 H 18 1.4430 1.100 1.635617 0.282176 -1.682014 19 H 19 1.4430 1.100 2.652918 -0.065230 0.530466 20 H 20 1.4430 1.100 1.514548 1.039395 1.291510 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.39D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000152 -0.000131 -0.000054 Rot= 1.000000 0.000006 0.000031 -0.000021 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5738067. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1375. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1367 1219. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1375. Iteration 1 A^-1*A deviation from orthogonality is 5.75D-15 for 1269 1251. Error on total polarization charges = 0.00952 SCF Done: E(RB3LYP) = -274.434843095 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.89155600D+02 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 0.004496909 -0.002625316 -0.000853381 2 1 -0.000134709 0.000147090 0.000018496 3 6 -0.000221761 -0.000334041 -0.000764746 4 6 -0.000799979 -0.000170178 -0.000571430 5 6 -0.001347932 0.001555698 0.002289763 6 6 -0.001792722 0.001535317 0.000743440 7 6 -0.000628043 0.000032179 -0.001346821 8 1 -0.000128622 0.000035113 -0.000163776 9 1 -0.000145821 -0.000064321 -0.000134589 10 6 -0.000460617 0.000599094 0.000708491 11 1 -0.000057430 -0.000002084 0.000138370 12 1 -0.000039993 0.000104373 0.000007054 13 1 0.000056140 0.000022300 0.000029529 14 1 0.001675188 -0.000854858 -0.000263740 15 1 -0.000053305 0.000190660 0.000201073 16 1 -0.000128704 -0.000014323 0.000304181 17 1 -0.000070451 -0.000023634 -0.000132709 18 1 -0.000198532 -0.000029660 -0.000070859 19 1 -0.000030037 -0.000057598 -0.000091678 20 1 0.000010420 -0.000045809 -0.000046669 ------------------------------------------------------------------- Cartesian Forces: Max 0.004496909 RMS 0.000935582 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000216( 1) 3 C 1 -0.002007( 2) 2 -0.003805( 20) 4 C 3 -0.001756( 3) 2 0.001254( 21) 1 0.002575( 38) 0 5 C 1 -0.000314( 4) 4 -0.002361( 22) 3 0.006216( 39) 0 6 C 1 0.000129( 5) 5 0.003659( 23) 4 0.014486( 40) 0 7 C 3 0.000319( 6) 4 -0.006607( 24) 6 0.000637( 41) 0 8 H 7 0.000056( 7) 3 0.000020( 25) 6 -0.000392( 42) 0 9 H 7 -0.000170( 8) 3 0.000405( 26) 6 -0.000123( 43) 0 10 C 6 -0.000120( 9) 1 0.001335( 27) 2 -0.002980( 44) 0 11 H 10 0.000046( 10) 6 0.000085( 28) 9 -0.000420( 45) 0 12 H 10 -0.000084( 11) 6 -0.000050( 29) 11 -0.000134( 46) 0 13 H 10 0.000025( 12) 6 -0.000126( 30) 11 -0.000023( 47) 0 14 H 1 -0.000890( 13) 5 -0.000131( 31) 6 0.003037( 48) 0 15 H 5 -0.000110( 14) 1 0.000212( 32) 4 0.000454( 49) 0 16 H 5 0.000208( 15) 1 -0.000490( 33) 4 0.000210( 50) 0 17 H 4 -0.000045( 16) 3 0.000298( 34) 5 0.000021( 51) 0 18 H 4 0.000021( 17) 3 0.000156( 35) 5 0.000381( 52) 0 19 H 3 -0.000014( 18) 4 -0.000123( 36) 7 -0.000184( 53) 0 20 H 3 -0.000066( 19) 4 0.000006( 37) 7 -0.000006( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.014486033 RMS 0.002595502 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 100 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 1.67406 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.891859 0.245063 -0.708483 2 1 0 -0.979548 0.340980 1.379613 3 6 0 1.624345 0.308661 0.485888 4 6 0 1.401595 0.964500 -0.864866 5 6 0 -0.135066 1.436578 -0.994158 6 6 0 -0.884265 -0.394600 0.576979 7 6 0 0.680098 -0.858802 0.690388 8 1 0 0.858695 -1.655491 -0.032782 9 1 0 0.733946 -1.288242 1.691121 10 6 0 -1.821524 -1.584601 0.748025 11 1 0 -2.862783 -1.264255 0.697994 12 1 0 -1.651419 -2.333905 -0.027014 13 1 0 -1.657306 -2.052999 1.718421 14 1 0 -1.329132 -0.298562 -1.546052 15 1 0 -0.311002 1.826748 -1.992845 16 1 0 -0.269705 2.206453 -0.232925 17 1 0 1.985362 1.873800 -1.004402 18 1 0 1.633254 0.281865 -1.682871 19 1 0 2.652564 -0.065940 0.529346 20 1 0 1.514691 1.038834 1.290953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.092136 0.000000 3 C 2.786009 2.753189 0.000000 4 C 2.408729 3.331112 1.517984 0.000000 5 C 1.440157 2.747412 2.560910 1.612732 0.000000 6 C 1.435841 1.092876 2.606913 3.025099 2.526456 7 C 2.376218 2.160772 1.515386 2.502759 2.961581 8 H 2.670790 3.059395 2.170975 2.802045 3.387138 9 H 3.279080 2.384840 2.189862 3.471839 3.923079 10 C 2.516619 2.194468 3.940454 4.414503 3.873870 11 H 2.853202 2.566701 4.759555 5.059130 4.195034 12 H 2.773519 3.095968 4.239912 4.571910 4.177468 13 H 3.428829 2.511032 4.226797 5.013537 4.674660 14 H 1.090072 3.015085 3.636004 3.084835 2.177405 15 H 2.118656 3.745388 3.492029 2.224589 1.086536 16 H 2.111937 2.565959 2.775920 2.176015 1.091013 17 H 3.319450 4.101678 2.191108 1.089532 2.165060 18 H 2.706840 4.026045 2.168943 1.090316 2.221407 19 H 3.767210 3.752435 1.095193 2.137885 3.514186 20 H 3.227894 2.591542 1.092385 2.160063 2.846336 6 7 8 9 10 6 C 0.000000 7 C 1.635719 0.000000 8 H 2.235971 1.090681 0.000000 9 H 2.158359 1.090313 1.766996 0.000000 10 C 1.524407 2.605422 2.792537 2.740016 0.000000 11 H 2.164597 3.566014 3.812676 3.731398 1.090571 12 H 2.171230 2.850714 2.600183 3.120155 1.091365 13 H 2.156565 2.818939 3.091114 2.510714 1.089969 14 H 2.171265 3.058192 2.986274 3.964220 2.675657 15 H 3.444852 3.923544 4.163655 4.936261 4.629401 16 H 2.792687 3.339225 4.028394 4.113655 4.212185 17 H 3.985117 3.470323 3.830055 4.339400 5.433592 18 H 3.449989 2.800355 2.660091 3.828552 4.618274 19 H 3.552385 2.131944 2.461834 2.554376 4.729864 20 H 2.884351 2.158297 3.072783 2.486961 4.278729 11 12 13 14 15 11 H 0.000000 12 H 1.771212 0.000000 13 H 1.765379 1.767905 0.000000 14 H 2.884509 2.560071 3.720556 0.000000 15 H 4.827680 4.792936 5.535202 2.398573 0.000000 16 H 4.431306 4.750408 4.886320 3.020229 1.800888 17 H 6.020801 5.646791 6.008540 3.999801 2.500504 18 H 5.317270 4.513667 5.277136 3.021812 2.502574 19 H 5.646543 4.896679 4.892574 4.496141 4.327404 20 H 4.981776 4.810058 4.450138 4.233740 3.838918 16 17 18 19 20 16 H 0.000000 17 H 2.406484 0.000000 18 H 3.070446 1.765943 0.000000 19 H 3.779481 2.561275 2.460460 0.000000 20 H 2.620994 2.487439 3.070942 1.759353 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4549722 2.1847595 1.6227649 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.9632315159 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.891859 0.245063 -0.708483 2 H 2 1.4430 1.100 -0.979548 0.340980 1.379613 3 C 3 1.9255 1.100 1.624345 0.308661 0.485888 4 C 4 1.9255 1.100 1.401595 0.964500 -0.864866 5 C 5 1.9255 1.100 -0.135066 1.436578 -0.994158 6 C 6 1.9255 1.100 -0.884265 -0.394600 0.576979 7 C 7 1.9255 1.100 0.680098 -0.858802 0.690388 8 H 8 1.4430 1.100 0.858695 -1.655491 -0.032782 9 H 9 1.4430 1.100 0.733946 -1.288242 1.691121 10 C 10 1.9255 1.100 -1.821524 -1.584601 0.748025 11 H 11 1.4430 1.100 -2.862783 -1.264255 0.697994 12 H 12 1.4430 1.100 -1.651419 -2.333905 -0.027014 13 H 13 1.4430 1.100 -1.657306 -2.052999 1.718421 14 H 14 1.4430 1.100 -1.329132 -0.298562 -1.546052 15 H 15 1.4430 1.100 -0.311002 1.826748 -1.992845 16 H 16 1.4430 1.100 -0.269705 2.206453 -0.232925 17 H 17 1.4430 1.100 1.985362 1.873800 -1.004402 18 H 18 1.4430 1.100 1.633254 0.281865 -1.682871 19 H 19 1.4430 1.100 2.652564 -0.065940 0.529346 20 H 20 1.4430 1.100 1.514691 1.038834 1.290953 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.38D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000145 -0.000128 -0.000054 Rot= 1.000000 0.000006 0.000030 -0.000021 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5754675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 405. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1135 701. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 405. Iteration 1 A^-1*A deviation from orthogonality is 5.97D-15 for 1273 1255. Error on total polarization charges = 0.00951 SCF Done: E(RB3LYP) = -274.435022878 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.89565103D+02 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 0.004378225 -0.002582412 -0.000844051 2 1 -0.000141448 0.000148348 0.000010675 3 6 -0.000200605 -0.000332648 -0.000761301 4 6 -0.000795560 -0.000094734 -0.000548659 5 6 -0.001261908 0.001443884 0.002201419 6 6 -0.001732846 0.001445114 0.000678373 7 6 -0.000643552 0.000044776 -0.001312310 8 1 -0.000127411 0.000033671 -0.000157338 9 1 -0.000140704 -0.000059825 -0.000131414 10 6 -0.000467440 0.000578824 0.000700998 11 1 -0.000056057 0.000000820 0.000137061 12 1 -0.000046734 0.000099914 0.000009435 13 1 0.000054139 0.000023108 0.000029730 14 1 0.001651188 -0.000770033 -0.000168675 15 1 -0.000053700 0.000180849 0.000194509 16 1 -0.000140284 -0.000016311 0.000291353 17 1 -0.000065817 -0.000019597 -0.000123577 18 1 -0.000193194 -0.000019656 -0.000070034 19 1 -0.000029590 -0.000057507 -0.000091343 20 1 0.000013298 -0.000046585 -0.000044851 ------------------------------------------------------------------- Cartesian Forces: Max 0.004378225 RMS 0.000906003 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000229( 1) 3 C 1 -0.001951( 2) 2 -0.003710( 20) 4 C 3 -0.001724( 3) 2 0.001281( 21) 1 0.002601( 38) 0 5 C 1 -0.000335( 4) 4 -0.002661( 22) 3 0.006056( 39) 0 6 C 1 0.000127( 5) 5 0.003773( 23) 4 0.014014( 40) 0 7 C 3 0.000319( 6) 4 -0.006473( 24) 6 0.000526( 41) 0 8 H 7 0.000053( 7) 3 0.000025( 25) 6 -0.000381( 42) 0 9 H 7 -0.000168( 8) 3 0.000390( 26) 6 -0.000121( 43) 0 10 C 6 -0.000096( 9) 1 0.001316( 27) 2 -0.002983( 44) 0 11 H 10 0.000045( 10) 6 0.000078( 28) 9 -0.000417( 45) 0 12 H 10 -0.000084( 11) 6 -0.000033( 29) 11 -0.000136( 46) 0 13 H 10 0.000024( 12) 6 -0.000125( 30) 11 -0.000020( 47) 0 14 H 1 -0.000951( 13) 5 -0.000116( 31) 6 0.002830( 48) 0 15 H 5 -0.000107( 14) 1 0.000197( 32) 4 0.000437( 49) 0 16 H 5 0.000201( 15) 1 -0.000497( 33) 4 0.000179( 50) 0 17 H 4 -0.000040( 16) 3 0.000279( 34) 5 0.000017( 51) 0 18 H 4 0.000016( 17) 3 0.000167( 35) 5 0.000365( 52) 0 19 H 3 -0.000013( 18) 4 -0.000123( 36) 7 -0.000184( 53) 0 20 H 3 -0.000066( 19) 4 0.000011( 37) 7 -0.000010( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.014014099 RMS 0.002534134 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 100 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 1.73852 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887238 0.242438 -0.709242 2 1 0 -0.981286 0.342756 1.379698 3 6 0 1.624138 0.308313 0.485086 4 6 0 1.400767 0.964434 -0.865430 5 6 0 -0.136357 1.438068 -0.991872 6 6 0 -0.886064 -0.393107 0.577685 7 6 0 0.679418 -0.858749 0.689022 8 1 0 0.857102 -1.655080 -0.034728 9 1 0 0.732192 -1.288976 1.689505 10 6 0 -1.822023 -1.584000 0.748757 11 1 0 -2.863493 -1.264221 0.699720 12 1 0 -1.652039 -2.332698 -0.026894 13 1 0 -1.656634 -2.052704 1.718805 14 1 0 -1.309473 -0.308891 -1.549443 15 1 0 -0.311676 1.828922 -1.990450 16 1 0 -0.271447 2.206213 -0.229355 17 1 0 1.984547 1.873603 -1.005907 18 1 0 1.630878 0.281670 -1.683754 19 1 0 2.652209 -0.066679 0.528185 20 1 0 1.514877 1.038240 1.290397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.093462 0.000000 3 C 2.781685 2.754950 0.000000 4 C 2.404296 3.331855 1.517987 0.000000 5 C 1.439873 2.745535 2.560682 1.613402 0.000000 6 C 1.435305 1.092606 2.608003 3.025739 2.525624 7 C 2.371111 2.163005 1.515295 2.502132 2.960788 8 H 2.664257 3.061310 2.171052 2.801338 3.386835 9 H 3.274412 2.386323 2.190326 3.471677 3.921853 10 C 2.517034 2.194838 3.940356 4.414351 3.873520 11 H 2.856708 2.566603 4.760018 5.059695 4.195370 12 H 2.771614 3.096203 4.239151 4.570979 4.176979 13 H 3.428565 2.511835 4.226101 5.012892 4.673810 14 H 1.090037 3.018645 3.623027 3.071584 2.176913 15 H 2.118890 3.743657 3.491119 2.223841 1.086582 16 H 2.113268 2.562302 2.775913 2.177821 1.090747 17 H 3.316000 4.102532 2.191595 1.089550 2.165206 18 H 2.700393 4.026397 2.169014 1.090308 2.222403 19 H 3.762243 3.754331 1.095175 2.138099 3.514391 20 H 3.225216 2.592779 1.092363 2.160106 2.845204 6 7 8 9 10 6 C 0.000000 7 C 1.637056 0.000000 8 H 2.237466 1.090655 0.000000 9 H 2.158119 1.090342 1.767092 0.000000 10 C 1.524307 2.605143 2.792242 2.737894 0.000000 11 H 2.164246 3.566055 3.812481 3.729510 1.090561 12 H 2.171232 2.849694 2.599041 3.117682 1.091366 13 H 2.156431 2.818354 3.090607 2.508112 1.089968 14 H 2.170493 3.044463 2.966585 3.952182 2.677748 15 H 3.444220 3.922425 4.162831 4.934878 4.629519 16 H 2.790257 3.337897 4.027541 4.111650 4.210309 17 H 3.985743 3.470143 3.829611 4.339994 5.433584 18 H 3.450279 2.799267 2.658761 3.827981 4.617398 19 H 3.553644 2.131935 2.462174 2.555218 4.729659 20 H 2.884654 2.158289 3.072881 2.487532 4.278367 11 12 13 14 15 11 H 0.000000 12 H 1.771224 0.000000 13 H 1.765432 1.768017 0.000000 14 H 2.895923 2.555641 3.720598 0.000000 15 H 4.828698 4.792829 5.534844 2.400069 0.000000 16 H 4.430101 4.748551 4.883896 3.024215 1.801505 17 H 6.021511 5.645900 6.008172 3.988643 2.498792 18 H 5.316964 4.511945 5.275835 3.002077 2.502313 19 H 5.646814 4.895867 4.891625 4.479970 4.326829 20 H 4.982003 4.809141 4.449264 4.225684 3.837373 16 17 18 19 20 16 H 0.000000 17 H 2.408977 0.000000 18 H 3.072130 1.766015 0.000000 19 H 3.779904 2.562013 2.461126 0.000000 20 H 2.620069 2.488259 3.071063 1.759357 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4602481 2.1844181 1.6241350 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.0282166764 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.887238 0.242438 -0.709242 2 H 2 1.4430 1.100 -0.981286 0.342756 1.379698 3 C 3 1.9255 1.100 1.624138 0.308313 0.485086 4 C 4 1.9255 1.100 1.400767 0.964434 -0.865430 5 C 5 1.9255 1.100 -0.136357 1.438068 -0.991872 6 C 6 1.9255 1.100 -0.886064 -0.393107 0.577685 7 C 7 1.9255 1.100 0.679418 -0.858749 0.689022 8 H 8 1.4430 1.100 0.857102 -1.655080 -0.034728 9 H 9 1.4430 1.100 0.732192 -1.288976 1.689505 10 C 10 1.9255 1.100 -1.822023 -1.584000 0.748757 11 H 11 1.4430 1.100 -2.863493 -1.264221 0.699720 12 H 12 1.4430 1.100 -1.652039 -2.332698 -0.026894 13 H 13 1.4430 1.100 -1.656634 -2.052704 1.718805 14 H 14 1.4430 1.100 -1.309473 -0.308891 -1.549443 15 H 15 1.4430 1.100 -0.311676 1.828922 -1.990450 16 H 16 1.4430 1.100 -0.271447 2.206213 -0.229355 17 H 17 1.4430 1.100 1.984547 1.873603 -1.005907 18 H 18 1.4430 1.100 1.630878 0.281670 -1.683754 19 H 19 1.4430 1.100 2.652209 -0.066679 0.528185 20 H 20 1.4430 1.100 1.514877 1.038240 1.290397 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.37D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000139 -0.000122 -0.000048 Rot= 1.000000 0.000005 0.000029 -0.000020 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5746368. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 412. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1186 422. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 412. Iteration 1 A^-1*A deviation from orthogonality is 5.01D-15 for 1277 1253. Error on total polarization charges = 0.00951 SCF Done: E(RB3LYP) = -274.435195960 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.89954686D+02 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 0.004257407 -0.002492222 -0.000773273 2 1 -0.000144769 0.000145446 0.000001832 3 6 -0.000178267 -0.000328632 -0.000754205 4 6 -0.000781964 -0.000015789 -0.000520593 5 6 -0.001169221 0.001328258 0.002102946 6 6 -0.001665041 0.001352317 0.000615614 7 6 -0.000651393 0.000057453 -0.001270631 8 1 -0.000125107 0.000031783 -0.000149727 9 1 -0.000135037 -0.000054958 -0.000126559 10 6 -0.000475752 0.000557448 0.000690427 11 1 -0.000054881 0.000004446 0.000135841 12 1 -0.000054475 0.000094045 0.000011614 13 1 0.000051830 0.000023695 0.000030075 14 1 0.001586936 -0.000722921 -0.000139318 15 1 -0.000053902 0.000168507 0.000186294 16 1 -0.000148175 -0.000020518 0.000275769 17 1 -0.000060927 -0.000014232 -0.000113289 18 1 -0.000185478 -0.000009191 -0.000069104 19 1 -0.000028185 -0.000057636 -0.000090899 20 1 0.000016399 -0.000047297 -0.000042814 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257407 RMS 0.000871486 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000245( 1) 3 C 1 -0.001860( 2) 2 -0.003699( 20) 4 C 3 -0.001700( 3) 2 0.001326( 21) 1 0.002590( 38) 0 5 C 1 -0.000355( 4) 4 -0.002972( 22) 3 0.005940( 39) 0 6 C 1 0.000126( 5) 5 0.003897( 23) 4 0.013583( 40) 0 7 C 3 0.000314( 6) 4 -0.006296( 24) 6 0.000418( 41) 0 8 H 7 0.000050( 7) 3 0.000030( 25) 6 -0.000367( 42) 0 9 H 7 -0.000164( 8) 3 0.000372( 26) 6 -0.000119( 43) 0 10 C 6 -0.000069( 9) 1 0.001286( 27) 2 -0.002988( 44) 0 11 H 10 0.000045( 10) 6 0.000070( 28) 9 -0.000414( 45) 0 12 H 10 -0.000082( 11) 6 -0.000013( 29) 11 -0.000138( 46) 0 13 H 10 0.000024( 12) 6 -0.000122( 30) 11 -0.000016( 47) 0 14 H 1 -0.000932( 13) 5 -0.000107( 31) 6 0.002681( 48) 0 15 H 5 -0.000104( 14) 1 0.000179( 32) 4 0.000416( 49) 0 16 H 5 0.000189( 15) 1 -0.000499( 33) 4 0.000152( 50) 0 17 H 4 -0.000034( 16) 3 0.000257( 34) 5 0.000011( 51) 0 18 H 4 0.000011( 17) 3 0.000177( 35) 5 0.000344( 52) 0 19 H 3 -0.000012( 18) 4 -0.000122( 36) 7 -0.000183( 53) 0 20 H 3 -0.000065( 19) 4 0.000016( 37) 7 -0.000016( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.013582716 RMS 0.002480991 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 100 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 1.80297 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.882559 0.239796 -0.709963 2 1 0 -0.983136 0.344571 1.379682 3 6 0 1.623948 0.307955 0.484258 4 6 0 1.399921 0.964455 -0.865986 5 6 0 -0.137600 1.439495 -0.989598 6 6 0 -0.887867 -0.391653 0.578354 7 6 0 0.678703 -0.858680 0.687643 8 1 0 0.855471 -1.654677 -0.036660 9 1 0 0.730435 -1.289676 1.687882 10 6 0 -1.822555 -1.583395 0.749510 11 1 0 -2.864222 -1.264134 0.701511 12 1 0 -1.652790 -2.331516 -0.026744 13 1 0 -1.655964 -2.052388 1.719211 14 1 0 -1.289784 -0.319037 -1.552569 15 1 0 -0.312380 1.831028 -1.988057 16 1 0 -0.273362 2.205917 -0.225828 17 1 0 1.983756 1.873474 -1.007338 18 1 0 1.628507 0.281608 -1.684662 19 1 0 2.651858 -0.067454 0.526978 20 1 0 1.515114 1.037610 1.289845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.094686 0.000000 3 C 2.777299 2.756812 0.000000 4 C 2.399831 3.332603 1.518006 0.000000 5 C 1.439596 2.743589 2.560408 1.613974 0.000000 6 C 1.434753 1.092350 2.609122 3.026404 2.524773 7 C 2.365902 2.165281 1.515220 2.501548 2.959915 8 H 2.657652 3.063249 2.171138 2.800725 3.386470 9 H 3.269662 2.387902 2.190776 3.471535 3.920556 10 C 2.517475 2.195176 3.940298 4.414263 3.873168 11 H 2.860254 2.566385 4.760497 5.060294 4.195703 12 H 2.769781 3.096436 4.238508 4.570207 4.176531 13 H 3.428286 2.512646 4.225417 5.012286 4.672935 14 H 1.090005 3.022004 3.609934 3.058310 2.176442 15 H 2.119115 3.741809 3.490195 2.223053 1.086631 16 H 2.114507 2.558525 2.776016 2.179657 1.090495 17 H 3.312566 4.103395 2.192069 1.089568 2.165365 18 H 2.693927 4.026767 2.169086 1.090304 2.223275 19 H 3.757197 3.756335 1.095151 2.138348 3.514538 20 H 3.222510 2.594152 1.092342 2.160146 2.844088 6 7 8 9 10 6 C 0.000000 7 C 1.638353 0.000000 8 H 2.238906 1.090629 0.000000 9 H 2.157869 1.090372 1.767174 0.000000 10 C 1.524200 2.604867 2.791947 2.735795 0.000000 11 H 2.163879 3.566077 3.812288 3.727619 1.090551 12 H 2.171249 2.848764 2.597996 3.115307 1.091364 13 H 2.156285 2.817754 3.090074 2.505516 1.089966 14 H 2.169711 3.030628 2.946869 3.940044 2.679928 15 H 3.443539 3.921243 4.161967 4.933435 4.629599 16 H 2.787776 3.336557 4.026691 4.109630 4.208346 17 H 3.986406 3.469984 3.829241 4.340568 5.433642 18 H 3.450603 2.798252 2.657574 3.827469 4.616629 19 H 3.554912 2.131946 2.462513 2.556050 4.729480 20 H 2.885018 2.158274 3.072971 2.488054 4.278045 11 12 13 14 15 11 H 0.000000 12 H 1.771222 0.000000 13 H 1.765488 1.768129 0.000000 14 H 2.907394 2.551467 3.720636 0.000000 15 H 4.829669 4.792726 5.534435 2.401614 0.000000 16 H 4.428743 4.746657 4.881385 3.027994 1.802087 17 H 6.022262 5.645172 6.007829 3.977492 2.497169 18 H 5.316743 4.510435 5.274622 2.982390 2.501958 19 H 5.647092 4.895160 4.890676 4.463671 4.326239 20 H 4.982243 4.808330 4.448390 4.217494 3.835869 16 17 18 19 20 16 H 0.000000 17 H 2.411609 0.000000 18 H 3.073804 1.766071 0.000000 19 H 3.780456 2.562750 2.461797 0.000000 20 H 2.619322 2.489044 3.071171 1.759352 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4657479 2.1840444 1.6255001 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.0950106550 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.882559 0.239796 -0.709963 2 H 2 1.4430 1.100 -0.983136 0.344571 1.379682 3 C 3 1.9255 1.100 1.623948 0.307955 0.484258 4 C 4 1.9255 1.100 1.399921 0.964455 -0.865986 5 C 5 1.9255 1.100 -0.137600 1.439495 -0.989598 6 C 6 1.9255 1.100 -0.887867 -0.391653 0.578354 7 C 7 1.9255 1.100 0.678703 -0.858680 0.687643 8 H 8 1.4430 1.100 0.855471 -1.654677 -0.036660 9 H 9 1.4430 1.100 0.730435 -1.289676 1.687882 10 C 10 1.9255 1.100 -1.822555 -1.583395 0.749510 11 H 11 1.4430 1.100 -2.864222 -1.264134 0.701511 12 H 12 1.4430 1.100 -1.652790 -2.331516 -0.026744 13 H 13 1.4430 1.100 -1.655964 -2.052388 1.719211 14 H 14 1.4430 1.100 -1.289784 -0.319037 -1.552569 15 H 15 1.4430 1.100 -0.312380 1.831028 -1.988057 16 H 16 1.4430 1.100 -0.273362 2.205917 -0.225828 17 H 17 1.4430 1.100 1.983756 1.873474 -1.007338 18 H 18 1.4430 1.100 1.628507 0.281608 -1.684662 19 H 19 1.4430 1.100 2.651858 -0.067454 0.526978 20 H 20 1.4430 1.100 1.515114 1.037610 1.289845 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.36D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000132 -0.000117 -0.000044 Rot= 1.000000 0.000004 0.000028 -0.000019 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5746368. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 404. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 945 489. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 404. Iteration 1 A^-1*A deviation from orthogonality is 6.59D-15 for 1270 1253. Error on total polarization charges = 0.00950 SCF Done: E(RB3LYP) = -274.435361568 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.90325061D+02 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 0.004104047 -0.002398136 -0.000706545 2 1 -0.000146007 0.000141157 -0.000005851 3 6 -0.000153780 -0.000322081 -0.000742960 4 6 -0.000758258 0.000065355 -0.000488015 5 6 -0.001071159 0.001206456 0.001992277 6 6 -0.001591855 0.001253602 0.000552673 7 6 -0.000650982 0.000069387 -0.001222188 8 1 -0.000121684 0.000029386 -0.000141062 9 1 -0.000128956 -0.000049377 -0.000120947 10 6 -0.000486497 0.000534046 0.000678682 11 1 -0.000053745 0.000008606 0.000134817 12 1 -0.000062546 0.000087549 0.000013632 13 1 0.000048997 0.000024109 0.000030400 14 1 0.001518158 -0.000669255 -0.000110461 15 1 -0.000053541 0.000154992 0.000176981 16 1 -0.000153622 -0.000024095 0.000259063 17 1 -0.000056018 -0.000008041 -0.000101777 18 1 -0.000175632 0.000001876 -0.000067954 19 1 -0.000026592 -0.000057651 -0.000090284 20 1 0.000019672 -0.000047885 -0.000040479 ------------------------------------------------------------------- Cartesian Forces: Max 0.004104047 RMS 0.000832720 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000262( 1) 3 C 1 -0.001736( 2) 2 -0.003720( 20) 4 C 3 -0.001682( 3) 2 0.001385( 21) 1 0.002555( 38) 0 5 C 1 -0.000371( 4) 4 -0.003321( 22) 3 0.005817( 39) 0 6 C 1 0.000127( 5) 5 0.004042( 23) 4 0.013119( 40) 0 7 C 3 0.000306( 6) 4 -0.006077( 24) 6 0.000316( 41) 0 8 H 7 0.000047( 7) 3 0.000035( 25) 6 -0.000350( 42) 0 9 H 7 -0.000160( 8) 3 0.000353( 26) 6 -0.000115( 43) 0 10 C 6 -0.000038( 9) 1 0.001250( 27) 2 -0.002995( 44) 0 11 H 10 0.000046( 10) 6 0.000061( 28) 9 -0.000411( 45) 0 12 H 10 -0.000080( 11) 6 0.000008( 29) 11 -0.000140( 46) 0 13 H 10 0.000024( 12) 6 -0.000118( 30) 11 -0.000011( 47) 0 14 H 1 -0.000911( 13) 5 -0.000105( 31) 6 0.002519( 48) 0 15 H 5 -0.000100( 14) 1 0.000159( 32) 4 0.000391( 49) 0 16 H 5 0.000176( 15) 1 -0.000495( 33) 4 0.000126( 50) 0 17 H 4 -0.000027( 16) 3 0.000233( 34) 5 0.000003( 51) 0 18 H 4 0.000005( 17) 3 0.000186( 35) 5 0.000318( 52) 0 19 H 3 -0.000010( 18) 4 -0.000122( 36) 7 -0.000182( 53) 0 20 H 3 -0.000064( 19) 4 0.000021( 37) 7 -0.000022( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.013119448 RMS 0.002425740 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 100 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 1.86742 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877829 0.237132 -0.710646 2 1 0 -0.985091 0.346417 1.379565 3 6 0 1.623778 0.307587 0.483402 4 6 0 1.399063 0.964572 -0.866532 5 6 0 -0.138793 1.440851 -0.987339 6 6 0 -0.889676 -0.390242 0.578985 7 6 0 0.677956 -0.858595 0.686251 8 1 0 0.853809 -1.654289 -0.038569 9 1 0 0.728673 -1.290331 1.686255 10 6 0 -1.823128 -1.582788 0.750288 11 1 0 -2.864974 -1.263982 0.703383 12 1 0 -1.653695 -2.330362 -0.026559 13 1 0 -1.655300 -2.052052 1.719643 14 1 0 -1.270056 -0.328975 -1.555460 15 1 0 -0.313113 1.833052 -1.985672 16 1 0 -0.275443 2.205562 -0.222351 17 1 0 1.982989 1.873429 -1.008676 18 1 0 1.626160 0.281702 -1.685600 19 1 0 2.651512 -0.068268 0.525717 20 1 0 1.515409 1.036940 1.289299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.095813 0.000000 3 C 2.772860 2.758770 0.000000 4 C 2.395351 3.333356 1.518041 0.000000 5 C 1.439331 2.741576 2.560082 1.614446 0.000000 6 C 1.434184 1.092108 2.610278 3.027106 2.523905 7 C 2.360594 2.167594 1.515159 2.501013 2.958958 8 H 2.650986 3.065205 2.171236 2.800224 3.386046 9 H 3.264831 2.389558 2.191212 3.471416 3.919178 10 C 2.517941 2.195479 3.940293 4.414257 3.872819 11 H 2.863838 2.566042 4.761000 5.060939 4.196037 12 H 2.768026 3.096669 4.238003 4.569626 4.176131 13 H 3.427991 2.513461 4.224753 5.011732 4.672035 14 H 1.089968 3.025183 3.596727 3.045009 2.175959 15 H 2.119330 3.739848 3.489257 2.222224 1.086683 16 H 2.115661 2.554635 2.776227 2.181513 1.090258 17 H 3.309165 4.104262 2.192531 1.089585 2.165534 18 H 2.687468 4.027165 2.169158 1.090301 2.224018 19 H 3.752080 3.758444 1.095123 2.138631 3.514624 20 H 3.219792 2.595664 1.092322 2.160181 2.842993 6 7 8 9 10 6 C 0.000000 7 C 1.639613 0.000000 8 H 2.240296 1.090604 0.000000 9 H 2.157605 1.090402 1.767241 0.000000 10 C 1.524088 2.604607 2.791666 2.733725 0.000000 11 H 2.163493 3.566089 3.812110 3.725726 1.090541 12 H 2.171283 2.847946 2.597074 3.113049 1.091359 13 H 2.156129 2.817148 3.089522 2.502930 1.089965 14 H 2.168939 3.016706 2.927151 3.927829 2.682240 15 H 3.442808 3.919994 4.161065 4.931925 4.629642 16 H 2.785251 3.335204 4.025846 4.107590 4.206300 17 H 3.987114 3.469848 3.828962 4.341122 5.433776 18 H 3.450983 2.797328 2.656557 3.827032 4.616001 19 H 3.556194 2.131973 2.462847 2.556872 4.729335 20 H 2.885452 2.158251 3.073054 2.488518 4.277773 11 12 13 14 15 11 H 0.000000 12 H 1.771208 0.000000 13 H 1.765545 1.768242 0.000000 14 H 2.918969 2.547601 3.720714 0.000000 15 H 4.830594 4.792630 5.533973 2.403160 0.000000 16 H 4.427234 4.744736 4.878794 3.031553 1.802633 17 H 6.023060 5.644633 6.007518 3.966340 2.495644 18 H 5.316641 4.509185 5.273525 2.962757 2.501502 19 H 5.647382 4.894577 4.889733 4.447242 4.325632 20 H 4.982500 4.807643 4.447523 4.209180 3.834413 16 17 18 19 20 16 H 0.000000 17 H 2.414361 0.000000 18 H 3.075457 1.766111 0.000000 19 H 3.781134 2.563488 2.462467 0.000000 20 H 2.618762 2.489786 3.071266 1.759338 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4714759 2.1836273 1.6268518 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.1632551789 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.877829 0.237132 -0.710646 2 H 2 1.4430 1.100 -0.985091 0.346417 1.379565 3 C 3 1.9255 1.100 1.623778 0.307587 0.483402 4 C 4 1.9255 1.100 1.399063 0.964572 -0.866532 5 C 5 1.9255 1.100 -0.138793 1.440851 -0.987339 6 C 6 1.9255 1.100 -0.889676 -0.390242 0.578985 7 C 7 1.9255 1.100 0.677956 -0.858595 0.686251 8 H 8 1.4430 1.100 0.853809 -1.654289 -0.038569 9 H 9 1.4430 1.100 0.728673 -1.290331 1.686255 10 C 10 1.9255 1.100 -1.823128 -1.582788 0.750288 11 H 11 1.4430 1.100 -2.864974 -1.263982 0.703383 12 H 12 1.4430 1.100 -1.653695 -2.330362 -0.026559 13 H 13 1.4430 1.100 -1.655300 -2.052052 1.719643 14 H 14 1.4430 1.100 -1.270056 -0.328975 -1.555460 15 H 15 1.4430 1.100 -0.313113 1.833052 -1.985672 16 H 16 1.4430 1.100 -0.275443 2.205562 -0.222351 17 H 17 1.4430 1.100 1.982989 1.873429 -1.008676 18 H 18 1.4430 1.100 1.626160 0.281702 -1.685600 19 H 19 1.4430 1.100 2.651512 -0.068268 0.525717 20 H 20 1.4430 1.100 1.515409 1.036940 1.289299 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.36D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000126 -0.000111 -0.000039 Rot= 1.000000 0.000004 0.000027 -0.000019 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5754675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1379. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1004 204. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1379. Iteration 1 A^-1*A deviation from orthogonality is 4.35D-15 for 1272 1255. Error on total polarization charges = 0.00949 SCF Done: E(RB3LYP) = -274.435518877 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.90677188D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=653394279. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 1.00D-01 1.55D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 3.91D-03 1.03D-02. 57 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 4.71D-05 1.04D-03. 57 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 1.44D-07 4.43D-05. 57 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 2.36D-10 1.57D-06. 33 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 2.53D-13 5.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 318 with 63 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 0.003926635 -0.002295084 -0.000641480 2 1 -0.000145354 0.000135472 -0.000012921 3 6 -0.000127226 -0.000313055 -0.000727441 4 6 -0.000724235 0.000147634 -0.000451398 5 6 -0.000968128 0.001080530 0.001871710 6 6 -0.001515488 0.001149044 0.000488411 7 6 -0.000642369 0.000080224 -0.001167909 8 1 -0.000116492 0.000026199 -0.000130814 9 1 -0.000122373 -0.000043227 -0.000114461 10 6 -0.000499551 0.000508071 0.000666448 11 1 -0.000052612 0.000013037 0.000133812 12 1 -0.000070407 0.000080388 0.000015364 13 1 0.000045638 0.000024256 0.000030698 14 1 0.001437096 -0.000613380 -0.000084794 15 1 -0.000052549 0.000140580 0.000166584 16 1 -0.000156445 -0.000027255 0.000240831 17 1 -0.000050951 -0.000001105 -0.000089054 18 1 -0.000163492 0.000013436 -0.000066488 19 1 -0.000024773 -0.000057487 -0.000089325 20 1 0.000023077 -0.000048277 -0.000037772 ------------------------------------------------------------------- Cartesian Forces: Max 0.003926635 RMS 0.000790218 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000280( 1) 3 C 1 -0.001580( 2) 2 -0.003766( 20) 4 C 3 -0.001668( 3) 2 0.001455( 21) 1 0.002501( 38) 0 5 C 1 -0.000384( 4) 4 -0.003700( 22) 3 0.005680( 39) 0 6 C 1 0.000131( 5) 5 0.004206( 23) 4 0.012618( 40) 0 7 C 3 0.000293( 6) 4 -0.005813( 24) 6 0.000222( 41) 0 8 H 7 0.000043( 7) 3 0.000039( 25) 6 -0.000329( 42) 0 9 H 7 -0.000155( 8) 3 0.000332( 26) 6 -0.000112( 43) 0 10 C 6 -0.000003( 9) 1 0.001210( 27) 2 -0.003000( 44) 0 11 H 10 0.000046( 10) 6 0.000052( 28) 9 -0.000407( 45) 0 12 H 10 -0.000078( 11) 6 0.000030( 29) 11 -0.000142( 46) 0 13 H 10 0.000023( 12) 6 -0.000114( 30) 11 -0.000006( 47) 0 14 H 1 -0.000879( 13) 5 -0.000103( 31) 6 0.002343( 48) 0 15 H 5 -0.000096( 14) 1 0.000139( 32) 4 0.000364( 49) 0 16 H 5 0.000163( 15) 1 -0.000486( 33) 4 0.000102( 50) 0 17 H 4 -0.000020( 16) 3 0.000207( 34) 5 -0.000006( 51) 0 18 H 4 0.000000( 17) 3 0.000195( 35) 5 0.000289( 52) 0 19 H 3 -0.000009( 18) 4 -0.000121( 36) 7 -0.000179( 53) 0 20 H 3 -0.000063( 19) 4 0.000027( 37) 7 -0.000028( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.012618021 RMS 0.002367677 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 100 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 1.93187 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873045 0.234438 -0.711290 2 1 0 -0.987163 0.348298 1.379329 3 6 0 1.623634 0.307208 0.482513 4 6 0 1.398199 0.964803 -0.867064 5 6 0 -0.139927 1.442125 -0.985096 6 6 0 -0.891502 -0.388881 0.579566 7 6 0 0.677177 -0.858491 0.684843 8 1 0 0.852130 -1.653930 -0.040436 9 1 0 0.726906 -1.290924 1.684627 10 6 0 -1.823754 -1.582179 0.751100 11 1 0 -2.865757 -1.263755 0.705353 12 1 0 -1.654780 -2.329245 -0.026328 13 1 0 -1.654648 -2.051695 1.720108 14 1 0 -1.250279 -0.338621 -1.558050 15 1 0 -0.313874 1.834982 -1.983298 16 1 0 -0.277701 2.205144 -0.218938 17 1 0 1.982258 1.873486 -1.009896 18 1 0 1.623860 0.281982 -1.686571 19 1 0 2.651174 -0.069127 0.524396 20 1 0 1.515775 1.036222 1.288761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.096826 0.000000 3 C 2.768369 2.760838 0.000000 4 C 2.390867 3.334114 1.518095 0.000000 5 C 1.439076 2.739484 2.559699 1.614806 0.000000 6 C 1.433589 1.091882 2.611487 3.027858 2.523017 7 C 2.355179 2.169949 1.515115 2.500538 2.957903 8 H 2.644278 3.067189 2.171349 2.799869 3.385575 9 H 3.259907 2.391295 2.191626 3.471321 3.917701 10 C 2.518438 2.195745 3.940355 4.414357 3.872475 11 H 2.867467 2.565556 4.761535 5.061648 4.196374 12 H 2.766361 3.096905 4.237664 4.569273 4.175793 13 H 3.427682 2.514286 4.224121 5.011246 4.671112 14 H 1.089819 3.028083 3.583346 3.031635 2.175366 15 H 2.119532 3.737754 3.488302 2.221347 1.086738 16 H 2.116725 2.550621 2.776556 2.183381 1.090036 17 H 3.305812 4.105126 2.192971 1.089602 2.165723 18 H 2.681039 4.027603 2.169232 1.090302 2.224622 19 H 3.746891 3.760672 1.095090 2.138953 3.514640 20 H 3.217067 2.597334 1.092305 2.160210 2.841924 6 7 8 9 10 6 C 0.000000 7 C 1.640844 0.000000 8 H 2.241651 1.090578 0.000000 9 H 2.157333 1.090431 1.767285 0.000000 10 C 1.523967 2.604375 2.791421 2.731697 0.000000 11 H 2.163079 3.566096 3.811971 3.723835 1.090531 12 H 2.171338 2.847262 2.596313 3.110933 1.091354 13 H 2.155964 2.816543 3.088959 2.500366 1.089963 14 H 2.168098 3.002652 2.907458 3.915495 2.684675 15 H 3.442018 3.918667 4.160142 4.930333 4.629649 16 H 2.782683 3.333837 4.025025 4.105519 4.204172 17 H 3.987880 3.469737 3.828800 4.341642 5.434008 18 H 3.451446 2.796515 2.655765 3.826688 4.615558 19 H 3.557505 2.132019 2.463168 2.557682 4.729239 20 H 2.885977 2.158218 3.073127 2.488903 4.277565 11 12 13 14 15 11 H 0.000000 12 H 1.771183 0.000000 13 H 1.765605 1.768353 0.000000 14 H 2.930637 2.544086 3.720813 0.000000 15 H 4.831472 4.792551 5.533457 2.404629 0.000000 16 H 4.425563 4.742797 4.876121 3.034777 1.803135 17 H 6.023920 5.644324 6.007250 3.955147 2.494236 18 H 5.316697 4.508258 5.272583 2.943186 2.500934 19 H 5.647691 4.894146 4.888805 4.430638 4.325005 20 H 4.982780 4.807104 4.446671 4.200665 3.833014 16 17 18 19 20 16 H 0.000000 17 H 2.417235 0.000000 18 H 3.077082 1.766132 0.000000 19 H 3.781952 2.564224 2.463134 0.000000 20 H 2.618413 2.490469 3.071345 1.759313 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4774702 2.1831549 1.6281820 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.2332874089 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.873045 0.234438 -0.711290 2 H 2 1.4430 1.100 -0.987163 0.348298 1.379329 3 C 3 1.9255 1.100 1.623634 0.307208 0.482513 4 C 4 1.9255 1.100 1.398199 0.964803 -0.867064 5 C 5 1.9255 1.100 -0.139927 1.442125 -0.985096 6 C 6 1.9255 1.100 -0.891502 -0.388881 0.579566 7 C 7 1.9255 1.100 0.677177 -0.858491 0.684843 8 H 8 1.4430 1.100 0.852130 -1.653930 -0.040436 9 H 9 1.4430 1.100 0.726906 -1.290924 1.684627 10 C 10 1.9255 1.100 -1.823754 -1.582179 0.751100 11 H 11 1.4430 1.100 -2.865757 -1.263755 0.705353 12 H 12 1.4430 1.100 -1.654780 -2.329245 -0.026328 13 H 13 1.4430 1.100 -1.654648 -2.051695 1.720108 14 H 14 1.4430 1.100 -1.250279 -0.338621 -1.558050 15 H 15 1.4430 1.100 -0.313874 1.834982 -1.983298 16 H 16 1.4430 1.100 -0.277701 2.205144 -0.218938 17 H 17 1.4430 1.100 1.982258 1.873486 -1.009896 18 H 18 1.4430 1.100 1.623860 0.281982 -1.686571 19 H 19 1.4430 1.100 2.651174 -0.069127 0.524396 20 H 20 1.4430 1.100 1.515775 1.036222 1.288761 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.35D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000119 -0.000103 -0.000033 Rot= 1.000000 0.000004 0.000026 -0.000018 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5762988. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1370. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 945 489. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1370. Iteration 1 A^-1*A deviation from orthogonality is 6.15D-15 for 1273 1256. Error on total polarization charges = 0.00948 SCF Done: E(RB3LYP) = -274.435666924 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.91009549D+02 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 0.003746701 -0.002151231 -0.000534478 2 1 -0.000140872 0.000126558 -0.000018756 3 6 -0.000101243 -0.000300124 -0.000707143 4 6 -0.000676097 0.000229275 -0.000409796 5 6 -0.000859985 0.000957888 0.001742701 6 6 -0.001434981 0.001040854 0.000430208 7 6 -0.000622648 0.000089642 -0.001105210 8 1 -0.000110952 0.000022973 -0.000120513 9 1 -0.000116373 -0.000036363 -0.000107078 10 6 -0.000513148 0.000478360 0.000650095 11 1 -0.000052381 0.000017384 0.000132921 12 1 -0.000075859 0.000069713 0.000017883 13 1 0.000042008 0.000024545 0.000031621 14 1 0.001313575 -0.000590079 -0.000116336 15 1 -0.000050990 0.000124184 0.000155752 16 1 -0.000154913 -0.000029618 0.000222254 17 1 -0.000046683 0.000007133 -0.000075693 18 1 -0.000149175 0.000025257 -0.000064905 19 1 -0.000022415 -0.000057711 -0.000088579 20 1 0.000026431 -0.000048638 -0.000034949 ------------------------------------------------------------------- Cartesian Forces: Max 0.003746701 RMS 0.000743445 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000298( 1) 3 C 1 -0.001392( 2) 2 -0.003862( 20) 4 C 3 -0.001654( 3) 2 0.001536( 21) 1 0.002433( 38) 0 5 C 1 -0.000389( 4) 4 -0.004048( 22) 3 0.005551( 39) 0 6 C 1 0.000141( 5) 5 0.004350( 23) 4 0.012117( 40) 0 7 C 3 0.000275( 6) 4 -0.005501( 24) 6 0.000128( 41) 0 8 H 7 0.000040( 7) 3 0.000043( 25) 6 -0.000306( 42) 0 9 H 7 -0.000149( 8) 3 0.000309( 26) 6 -0.000102( 43) 0 10 C 6 0.000037( 9) 1 0.001172( 27) 2 -0.002991( 44) 0 11 H 10 0.000047( 10) 6 0.000043( 28) 9 -0.000395( 45) 0 12 H 10 -0.000073( 11) 6 0.000052( 29) 11 -0.000137( 46) 0 13 H 10 0.000024( 12) 6 -0.000109( 30) 11 -0.000001( 47) 0 14 H 1 -0.000773( 13) 5 -0.000102( 31) 6 0.002210( 48) 0 15 H 5 -0.000091( 14) 1 0.000118( 32) 4 0.000333( 49) 0 16 H 5 0.000149( 15) 1 -0.000469( 33) 4 0.000082( 50) 0 17 H 4 -0.000012( 16) 3 0.000181( 34) 5 -0.000018( 51) 0 18 H 4 -0.000005( 17) 3 0.000202( 35) 5 0.000255( 52) 0 19 H 3 -0.000006( 18) 4 -0.000120( 36) 7 -0.000178( 53) 0 20 H 3 -0.000061( 19) 4 0.000033( 37) 7 -0.000033( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.012117412 RMS 0.002310424 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 100 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 1.99632 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868205 0.231703 -0.711910 2 1 0 -0.989300 0.350186 1.379013 3 6 0 1.623514 0.306819 0.481589 4 6 0 1.397342 0.965155 -0.867580 5 6 0 -0.141000 1.443332 -0.982863 6 6 0 -0.893351 -0.387566 0.580113 7 6 0 0.676372 -0.858370 0.683416 8 1 0 0.850425 -1.653596 -0.042274 9 1 0 0.725115 -1.291456 1.683000 10 6 0 -1.824442 -1.581567 0.751950 11 1 0 -2.866585 -1.263456 0.707435 12 1 0 -1.656026 -2.328188 -0.026025 13 1 0 -1.654016 -2.051303 1.720620 14 1 0 -1.230663 -0.348140 -1.560600 15 1 0 -0.314659 1.836812 -1.980930 16 1 0 -0.280079 2.204666 -0.215565 17 1 0 1.981542 1.873677 -1.010986 18 1 0 1.621636 0.282470 -1.687582 19 1 0 2.650842 -0.070047 0.522996 20 1 0 1.516222 1.035452 1.288234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.097775 0.000000 3 C 2.763828 2.762978 0.000000 4 C 2.386397 3.334881 1.518163 0.000000 5 C 1.438849 2.737341 2.559256 1.615067 0.000000 6 C 1.432986 1.091662 2.612755 3.028687 2.522125 7 C 2.349662 2.172309 1.515084 2.500127 2.956758 8 H 2.637509 3.069167 2.171480 2.799662 3.385055 9 H 3.254885 2.393035 2.192029 3.471260 3.916127 10 C 2.518972 2.195983 3.940494 4.414585 3.872152 11 H 2.871161 2.564968 4.762117 5.062456 4.196739 12 H 2.764804 3.097151 4.237489 4.569177 4.175548 13 H 3.427363 2.515093 4.223522 5.010847 4.670172 14 H 1.089894 3.031046 3.570131 3.018515 2.174975 15 H 2.119717 3.735561 3.487319 2.220424 1.086794 16 H 2.117742 2.546521 2.776961 2.185235 1.089825 17 H 3.302512 4.105974 2.193401 1.089618 2.165912 18 H 2.674662 4.028098 2.169309 1.090307 2.225109 19 H 3.741622 3.762977 1.095055 2.139300 3.514585 20 H 3.214356 2.599129 1.092288 2.160234 2.840886 6 7 8 9 10 6 C 0.000000 7 C 1.642059 0.000000 8 H 2.242978 1.090553 0.000000 9 H 2.157037 1.090462 1.767319 0.000000 10 C 1.523842 2.604185 2.791217 2.729700 0.000000 11 H 2.162648 3.566120 3.811881 3.721938 1.090522 12 H 2.171426 2.846709 2.595695 3.108925 1.091353 13 H 2.155780 2.815952 3.088396 2.497808 1.089963 14 H 2.167484 2.988767 2.887985 3.903313 2.687341 15 H 3.441175 3.917256 4.159178 4.928649 4.629620 16 H 2.780085 3.332440 4.024209 4.103393 4.201987 17 H 3.988712 3.469662 3.828771 4.342147 5.434351 18 H 3.452035 2.795832 2.655213 3.826463 4.615344 19 H 3.558846 2.132070 2.463465 2.558491 4.729194 20 H 2.886600 2.158174 3.073194 2.489216 4.277432 11 12 13 14 15 11 H 0.000000 12 H 1.771178 0.000000 13 H 1.765664 1.768457 0.000000 14 H 2.942453 2.540953 3.721074 0.000000 15 H 4.832318 4.792509 5.532882 2.406191 0.000000 16 H 4.423778 4.740877 4.873375 3.038016 1.803615 17 H 6.024858 5.644264 6.007031 3.944212 2.492929 18 H 5.316965 4.507701 5.271833 2.923936 2.500254 19 H 5.648030 4.893847 4.887891 4.414158 4.324344 20 H 4.983102 4.806715 4.445832 4.192322 3.831676 16 17 18 19 20 16 H 0.000000 17 H 2.420161 0.000000 18 H 3.078666 1.766141 0.000000 19 H 3.782868 2.564980 2.463776 0.000000 20 H 2.618238 2.491095 3.071413 1.759284 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4836776 2.1825982 1.6294760 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.3023531057 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.868205 0.231703 -0.711910 2 H 2 1.4430 1.100 -0.989300 0.350186 1.379013 3 C 3 1.9255 1.100 1.623514 0.306819 0.481589 4 C 4 1.9255 1.100 1.397342 0.965155 -0.867580 5 C 5 1.9255 1.100 -0.141000 1.443332 -0.982863 6 C 6 1.9255 1.100 -0.893351 -0.387566 0.580113 7 C 7 1.9255 1.100 0.676372 -0.858370 0.683416 8 H 8 1.4430 1.100 0.850425 -1.653596 -0.042274 9 H 9 1.4430 1.100 0.725115 -1.291456 1.683000 10 C 10 1.9255 1.100 -1.824442 -1.581567 0.751950 11 H 11 1.4430 1.100 -2.866585 -1.263456 0.707435 12 H 12 1.4430 1.100 -1.656026 -2.328188 -0.026025 13 H 13 1.4430 1.100 -1.654016 -2.051303 1.720620 14 H 14 1.4430 1.100 -1.230663 -0.348140 -1.560600 15 H 15 1.4430 1.100 -0.314659 1.836812 -1.980930 16 H 16 1.4430 1.100 -0.280079 2.204666 -0.215565 17 H 17 1.4430 1.100 1.981542 1.873677 -1.010986 18 H 18 1.4430 1.100 1.621636 0.282470 -1.687582 19 H 19 1.4430 1.100 2.650842 -0.070047 0.522996 20 H 20 1.4430 1.100 1.516222 1.035452 1.288234 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.34D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000112 -0.000098 -0.000030 Rot= 1.000000 0.000004 0.000026 -0.000017 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5771307. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 405. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1385 923. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 405. Iteration 1 A^-1*A deviation from orthogonality is 8.06D-15 for 1282 1259. Error on total polarization charges = 0.00948 SCF Done: E(RB3LYP) = -274.435804468 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.91324971D+02 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 0.003485059 -0.002058815 -0.000526672 2 1 -0.000137908 0.000121262 -0.000024411 3 6 -0.000069075 -0.000286426 -0.000681461 4 6 -0.000619935 0.000313213 -0.000366284 5 6 -0.000746263 0.000815128 0.001599253 6 6 -0.001345552 0.000919163 0.000352698 7 6 -0.000597840 0.000096387 -0.001037313 8 1 -0.000104278 0.000020359 -0.000108347 9 1 -0.000107881 -0.000029302 -0.000099701 10 6 -0.000522783 0.000443886 0.000636650 11 1 -0.000050769 0.000020369 0.000129707 12 1 -0.000079587 0.000059733 0.000021908 13 1 0.000036974 0.000025033 0.000032177 14 1 0.001228014 -0.000485496 -0.000034423 15 1 -0.000049098 0.000111059 0.000144544 16 1 -0.000154883 -0.000032512 0.000202769 17 1 -0.000040362 0.000014397 -0.000060520 18 1 -0.000133030 0.000037765 -0.000062663 19 1 -0.000020703 -0.000056652 -0.000086370 20 1 0.000029901 -0.000048553 -0.000031542 ------------------------------------------------------------------- Cartesian Forces: Max 0.003485059 RMS 0.000691740 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000316( 1) 3 C 1 -0.001187( 2) 2 -0.003798( 20) 4 C 3 -0.001618( 3) 2 0.001611( 21) 1 0.002386( 38) 0 5 C 1 -0.000399( 4) 4 -0.004415( 22) 3 0.005276( 39) 0 6 C 1 0.000146( 5) 5 0.004466( 23) 4 0.011372( 40) 0 7 C 3 0.000254( 6) 4 -0.005146( 24) 6 0.000039( 41) 0 8 H 7 0.000035( 7) 3 0.000046( 25) 6 -0.000281( 42) 0 9 H 7 -0.000141( 8) 3 0.000281( 26) 6 -0.000093( 43) 0 10 C 6 0.000078( 9) 1 0.001146( 27) 2 -0.002963( 44) 0 11 H 10 0.000047( 10) 6 0.000035( 28) 9 -0.000374( 45) 0 12 H 10 -0.000069( 11) 6 0.000072( 29) 11 -0.000128( 46) 0 13 H 10 0.000023( 12) 6 -0.000102( 30) 11 0.000007( 47) 0 14 H 1 -0.000784( 13) 5 -0.000095( 31) 6 0.001924( 48) 0 15 H 5 -0.000086( 14) 1 0.000101( 32) 4 0.000306( 49) 0 16 H 5 0.000134( 15) 1 -0.000454( 33) 4 0.000060( 50) 0 17 H 4 -0.000004( 16) 3 0.000149( 34) 5 -0.000028( 51) 0 18 H 4 -0.000010( 17) 3 0.000209( 35) 5 0.000217( 52) 0 19 H 3 -0.000005( 18) 4 -0.000117( 36) 7 -0.000174( 53) 0 20 H 3 -0.000059( 19) 4 0.000039( 37) 7 -0.000040( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011371535 RMS 0.002217147 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 100 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 2.06077 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863303 0.228910 -0.712509 2 1 0 -0.991545 0.352117 1.378558 3 6 0 1.623430 0.306417 0.480622 4 6 0 1.396499 0.965660 -0.868077 5 6 0 -0.142000 1.444441 -0.980640 6 6 0 -0.895232 -0.386308 0.580601 7 6 0 0.675536 -0.858229 0.681964 8 1 0 0.848690 -1.653289 -0.044078 9 1 0 0.723308 -1.291918 1.681365 10 6 0 -1.825204 -1.580953 0.752854 11 1 0 -2.867466 -1.263084 0.709637 12 1 0 -1.657446 -2.327210 -0.025616 13 1 0 -1.653415 -2.050857 1.721203 14 1 0 -1.211191 -0.357308 -1.562855 15 1 0 -0.315482 1.838562 -1.978548 16 1 0 -0.282639 2.204083 -0.212223 17 1 0 1.980867 1.874024 -1.011908 18 1 0 1.619506 0.283219 -1.688642 19 1 0 2.650520 -0.071036 0.521509 20 1 0 1.516769 1.034616 1.287722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.098616 0.000000 3 C 2.759241 2.765225 0.000000 4 C 2.381955 3.335649 1.518251 0.000000 5 C 1.438641 2.735089 2.558736 1.615204 0.000000 6 C 1.432358 1.091460 2.614101 3.029607 2.521205 7 C 2.344025 2.174704 1.515071 2.499797 2.955487 8 H 2.630665 3.071158 2.171630 2.799635 3.384456 9 H 3.249752 2.394841 2.192413 3.471238 3.914420 10 C 2.519553 2.196190 3.940729 4.414977 3.871845 11 H 2.874928 2.564257 4.762764 5.063386 4.197129 12 H 2.763375 3.097406 4.237501 4.569389 4.175405 13 H 3.427035 2.515902 4.222972 5.010560 4.669201 14 H 1.089847 3.033717 3.556881 3.005496 2.174499 15 H 2.119892 3.733195 3.486312 2.219457 1.086853 16 H 2.118670 2.542225 2.777457 2.187085 1.089632 17 H 3.299295 4.106794 2.193809 1.089633 2.166122 18 H 2.668357 4.028654 2.169392 1.090314 2.225446 19 H 3.736271 3.765398 1.095014 2.139685 3.514440 20 H 3.211671 2.601094 1.092273 2.160251 2.839883 6 7 8 9 10 6 C 0.000000 7 C 1.643258 0.000000 8 H 2.244266 1.090523 0.000000 9 H 2.156729 1.090491 1.767332 0.000000 10 C 1.523710 2.604045 2.791065 2.727743 0.000000 11 H 2.162196 3.566165 3.811845 3.720046 1.090513 12 H 2.171536 2.846293 2.595233 3.107025 1.091356 13 H 2.155582 2.815385 3.087848 2.495273 1.089963 14 H 2.166812 2.974873 2.868686 3.891110 2.690135 15 H 3.440263 3.915753 4.158184 4.926860 4.629568 16 H 2.777403 3.330979 4.023368 4.101173 4.199687 17 H 3.989629 3.469625 3.828897 4.342621 5.434834 18 H 3.452773 2.795309 2.654959 3.826378 4.615416 19 H 3.560231 2.132130 2.463737 2.559289 4.729214 20 H 2.887351 2.158119 3.073248 2.489437 4.277390 11 12 13 14 15 11 H 0.000000 12 H 1.771188 0.000000 13 H 1.765721 1.768548 0.000000 14 H 2.954301 2.538260 3.721384 0.000000 15 H 4.833133 4.792544 5.532251 2.407684 0.000000 16 H 4.421810 4.738938 4.870490 3.040911 1.804048 17 H 6.025902 5.644508 6.006878 3.933398 2.491761 18 H 5.317491 4.507595 5.271334 2.904986 2.499464 19 H 5.648410 4.893694 4.887004 4.397651 4.323658 20 H 4.983485 4.806493 4.445010 4.183898 3.830404 16 17 18 19 20 16 H 0.000000 17 H 2.423199 0.000000 18 H 3.080209 1.766130 0.000000 19 H 3.783906 2.565747 2.464397 0.000000 20 H 2.618273 2.491644 3.071465 1.759244 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4902018 2.1819509 1.6307281 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.3724048071 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.863303 0.228910 -0.712509 2 H 2 1.4430 1.100 -0.991545 0.352117 1.378558 3 C 3 1.9255 1.100 1.623430 0.306417 0.480622 4 C 4 1.9255 1.100 1.396499 0.965660 -0.868077 5 C 5 1.9255 1.100 -0.142000 1.444441 -0.980640 6 C 6 1.9255 1.100 -0.895232 -0.386308 0.580601 7 C 7 1.9255 1.100 0.675536 -0.858229 0.681964 8 H 8 1.4430 1.100 0.848690 -1.653289 -0.044078 9 H 9 1.4430 1.100 0.723308 -1.291918 1.681365 10 C 10 1.9255 1.100 -1.825204 -1.580953 0.752854 11 H 11 1.4430 1.100 -2.867466 -1.263084 0.709637 12 H 12 1.4430 1.100 -1.657446 -2.327210 -0.025616 13 H 13 1.4430 1.100 -1.653415 -2.050857 1.721203 14 H 14 1.4430 1.100 -1.211191 -0.357308 -1.562855 15 H 15 1.4430 1.100 -0.315482 1.838562 -1.978548 16 H 16 1.4430 1.100 -0.282639 2.204083 -0.212223 17 H 17 1.4430 1.100 1.980867 1.874024 -1.011908 18 H 18 1.4430 1.100 1.619506 0.283219 -1.688642 19 H 19 1.4430 1.100 2.650520 -0.071036 0.521509 20 H 20 1.4430 1.100 1.516769 1.034616 1.287722 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.34D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000103 -0.000088 -0.000021 Rot= 1.000000 0.000002 0.000024 -0.000015 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5771307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1367. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 1385 921. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1367. Iteration 1 A^-1*A deviation from orthogonality is 4.77D-15 for 1290 1258. Error on total polarization charges = 0.00947 SCF Done: E(RB3LYP) = -274.435930576 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.91619439D+02 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 0.003197615 -0.001910484 -0.000465951 2 1 -0.000130570 0.000111594 -0.000030180 3 6 -0.000036372 -0.000269612 -0.000650238 4 6 -0.000550379 0.000395081 -0.000318080 5 6 -0.000627269 0.000673386 0.001449846 6 6 -0.001248051 0.000795303 0.000278583 7 6 -0.000562689 0.000102164 -0.000963284 8 1 -0.000096636 0.000017349 -0.000096442 9 1 -0.000098946 -0.000022341 -0.000090897 10 6 -0.000526369 0.000404020 0.000620397 11 1 -0.000049062 0.000022542 0.000124382 12 1 -0.000082168 0.000051342 0.000025796 13 1 0.000031320 0.000026238 0.000033683 14 1 0.001109552 -0.000424828 -0.000015429 15 1 -0.000047047 0.000096005 0.000132126 16 1 -0.000149840 -0.000036661 0.000181766 17 1 -0.000034111 0.000022875 -0.000044419 18 1 -0.000114090 0.000049878 -0.000060121 19 1 -0.000018165 -0.000055688 -0.000083746 20 1 0.000033278 -0.000048163 -0.000027791 ------------------------------------------------------------------- Cartesian Forces: Max 0.003197615 RMS 0.000633506 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000335( 1) 3 C 1 -0.000952( 2) 2 -0.003766( 20) 4 C 3 -0.001575( 3) 2 0.001700( 21) 1 0.002333( 38) 0 5 C 1 -0.000405( 4) 4 -0.004710( 22) 3 0.005018( 39) 0 6 C 1 0.000153( 5) 5 0.004526( 23) 4 0.010632( 40) 0 7 C 3 0.000229( 6) 4 -0.004749( 24) 6 -0.000040( 41) 0 8 H 7 0.000031( 7) 3 0.000047( 25) 6 -0.000254( 42) 0 9 H 7 -0.000131( 8) 3 0.000252( 26) 6 -0.000080( 43) 0 10 C 6 0.000116( 9) 1 0.001119( 27) 2 -0.002910( 44) 0 11 H 10 0.000046( 10) 6 0.000028( 28) 9 -0.000346( 45) 0 12 H 10 -0.000066( 11) 6 0.000089( 29) 11 -0.000119( 46) 0 13 H 10 0.000023( 12) 6 -0.000096( 30) 11 0.000017( 47) 0 14 H 1 -0.000721( 13) 5 -0.000085( 31) 6 0.001709( 48) 0 15 H 5 -0.000080( 14) 1 0.000081( 32) 4 0.000275( 49) 0 16 H 5 0.000117( 15) 1 -0.000431( 33) 4 0.000044( 50) 0 17 H 4 0.000005( 16) 3 0.000117( 34) 5 -0.000040( 51) 0 18 H 4 -0.000015( 17) 3 0.000214( 35) 5 0.000174( 52) 0 19 H 3 -0.000003( 18) 4 -0.000114( 36) 7 -0.000168( 53) 0 20 H 3 -0.000056( 19) 4 0.000045( 37) 7 -0.000046( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.010632053 RMS 0.002124050 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 100 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 2.12522 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858370 0.226059 -0.713088 2 1 0 -0.993872 0.354069 1.377970 3 6 0 1.623390 0.306000 0.479607 4 6 0 1.395687 0.966345 -0.868546 5 6 0 -0.142915 1.445440 -0.978426 6 6 0 -0.897155 -0.385116 0.581026 7 6 0 0.674673 -0.858064 0.680478 8 1 0 0.846926 -1.653011 -0.045852 9 1 0 0.721479 -1.292295 1.679720 10 6 0 -1.826049 -1.580338 0.753828 11 1 0 -2.868408 -1.262636 0.711961 12 1 0 -1.659056 -2.326306 -0.025088 13 1 0 -1.652862 -2.050344 1.721878 14 1 0 -1.191905 -0.366235 -1.564916 15 1 0 -0.316342 1.840212 -1.976154 16 1 0 -0.285359 2.203378 -0.208915 17 1 0 1.980232 1.874575 -1.012613 18 1 0 1.617527 0.284283 -1.689758 19 1 0 2.650212 -0.072112 0.519917 20 1 0 1.517438 1.033701 1.287231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.099350 0.000000 3 C 2.754641 2.767567 0.000000 4 C 2.377597 3.336422 1.518361 0.000000 5 C 1.438461 2.732731 2.558127 1.615210 0.000000 6 C 1.431702 1.091269 2.615544 3.030649 2.520258 7 C 2.338284 2.177109 1.515077 2.499561 2.954073 8 H 2.623766 3.073138 2.171803 2.799820 3.383767 9 H 3.244512 2.396664 2.192776 3.471264 3.912559 10 C 2.520182 2.196361 3.941078 4.415572 3.871560 11 H 2.878755 2.563433 4.763492 5.064471 4.197546 12 H 2.762066 3.097653 4.237712 4.569948 4.175356 13 H 3.426702 2.516693 4.222489 5.010425 4.668199 14 H 1.089802 3.036220 3.543707 2.992714 2.174055 15 H 2.120051 3.730658 3.485273 2.218442 1.086914 16 H 2.119510 2.537742 2.778026 2.188900 1.089453 17 H 3.296208 4.107568 2.194193 1.089647 2.166352 18 H 2.662206 4.029297 2.169482 1.090326 2.225632 19 H 3.730866 3.767922 1.094970 2.140107 3.514194 20 H 3.209054 2.603230 1.092259 2.160263 2.838926 6 7 8 9 10 6 C 0.000000 7 C 1.644450 0.000000 8 H 2.245519 1.090490 0.000000 9 H 2.156405 1.090519 1.767329 0.000000 10 C 1.523568 2.603972 2.790980 2.725829 0.000000 11 H 2.161718 3.566244 3.811874 3.718162 1.090504 12 H 2.171655 2.846024 2.594938 3.105237 1.091360 13 H 2.155370 2.814865 3.087342 2.492771 1.089963 14 H 2.166172 2.961048 2.849594 3.878955 2.693095 15 H 3.439272 3.914141 4.157146 4.924946 4.629490 16 H 2.774635 3.329431 4.022487 4.098829 4.197274 17 H 3.990645 3.469634 3.829213 4.343062 5.435486 18 H 3.453720 2.794987 2.655064 3.826472 4.615858 19 H 3.561674 2.132195 2.463975 2.560079 4.729310 20 H 2.888256 2.158049 3.073291 2.489550 4.277455 11 12 13 14 15 11 H 0.000000 12 H 1.771205 0.000000 13 H 1.765778 1.768639 0.000000 14 H 2.966204 2.535977 3.721790 0.000000 15 H 4.833908 4.792641 5.531559 2.409177 0.000000 16 H 4.419661 4.736969 4.867461 3.043596 1.804435 17 H 6.027069 5.645088 6.006813 3.922846 2.490752 18 H 5.318348 4.508026 5.271166 2.886463 2.498557 19 H 5.648840 4.893691 4.886159 4.381199 4.322939 20 H 4.983948 4.806447 4.444215 4.175536 3.829215 16 17 18 19 20 16 H 0.000000 17 H 2.426303 0.000000 18 H 3.081688 1.766100 0.000000 19 H 3.785054 2.566537 2.464979 0.000000 20 H 2.618525 2.492093 3.071500 1.759196 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4970449 2.1811852 1.6319205 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.4420875300 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.858370 0.226059 -0.713088 2 H 2 1.4430 1.100 -0.993872 0.354069 1.377970 3 C 3 1.9255 1.100 1.623390 0.306000 0.479607 4 C 4 1.9255 1.100 1.395687 0.966345 -0.868546 5 C 5 1.9255 1.100 -0.142915 1.445440 -0.978426 6 C 6 1.9255 1.100 -0.897155 -0.385116 0.581026 7 C 7 1.9255 1.100 0.674673 -0.858064 0.680478 8 H 8 1.4430 1.100 0.846926 -1.653011 -0.045852 9 H 9 1.4430 1.100 0.721479 -1.292295 1.679720 10 C 10 1.9255 1.100 -1.826049 -1.580338 0.753828 11 H 11 1.4430 1.100 -2.868408 -1.262636 0.711961 12 H 12 1.4430 1.100 -1.659056 -2.326306 -0.025088 13 H 13 1.4430 1.100 -1.652862 -2.050344 1.721878 14 H 14 1.4430 1.100 -1.191905 -0.366235 -1.564916 15 H 15 1.4430 1.100 -0.316342 1.840212 -1.976154 16 H 16 1.4430 1.100 -0.285359 2.203378 -0.208915 17 H 17 1.4430 1.100 1.980232 1.874575 -1.012613 18 H 18 1.4430 1.100 1.617527 0.284283 -1.689758 19 H 19 1.4430 1.100 2.650212 -0.072112 0.519917 20 H 20 1.4430 1.100 1.517438 1.033701 1.287231 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.33D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000094 -0.000079 -0.000013 Rot= 1.000000 0.000001 0.000022 -0.000014 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5762988. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1359. Iteration 1 A*A^-1 deviation from orthogonality is 1.31D-15 for 1199 107. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1359. Iteration 1 A^-1*A deviation from orthogonality is 4.53D-15 for 1283 1260. Error on total polarization charges = 0.00947 SCF Done: E(RB3LYP) = -274.436044444 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.91891783D+02 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 0.002874119 -0.001753830 -0.000411354 2 1 -0.000120849 0.000100604 -0.000034042 3 6 -0.000002816 -0.000249652 -0.000612470 4 6 -0.000468611 0.000471445 -0.000265962 5 6 -0.000508100 0.000530754 0.001292029 6 6 -0.001146577 0.000671518 0.000208354 7 6 -0.000517203 0.000105874 -0.000886368 8 1 -0.000088023 0.000013972 -0.000085065 9 1 -0.000089737 -0.000015415 -0.000081916 10 6 -0.000523635 0.000361323 0.000600781 11 1 -0.000047027 0.000024070 0.000117649 12 1 -0.000083299 0.000043832 0.000029262 13 1 0.000025159 0.000026986 0.000035136 14 1 0.000982924 -0.000362906 0.000004556 15 1 -0.000044279 0.000080294 0.000118700 16 1 -0.000141867 -0.000040124 0.000160041 17 1 -0.000028189 0.000031876 -0.000027507 18 1 -0.000092965 0.000061317 -0.000057552 19 1 -0.000015483 -0.000054409 -0.000080521 20 1 0.000036459 -0.000047532 -0.000023751 ------------------------------------------------------------------- Cartesian Forces: Max 0.002874119 RMS 0.000571384 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000356( 1) 3 C 1 -0.000696( 2) 2 -0.003683( 20) 4 C 3 -0.001521( 3) 2 0.001802( 21) 1 0.002278( 38) 0 5 C 1 -0.000407( 4) 4 -0.004952( 22) 3 0.004732( 39) 0 6 C 1 0.000162( 5) 5 0.004536( 23) 4 0.009821( 40) 0 7 C 3 0.000198( 6) 4 -0.004327( 24) 6 -0.000098( 41) 0 8 H 7 0.000028( 7) 3 0.000047( 25) 6 -0.000227( 42) 0 9 H 7 -0.000120( 8) 3 0.000221( 26) 6 -0.000067( 43) 0 10 C 6 0.000152( 9) 1 0.001087( 27) 2 -0.002829( 44) 0 11 H 10 0.000045( 10) 6 0.000022( 28) 9 -0.000314( 45) 0 12 H 10 -0.000063( 11) 6 0.000102( 29) 11 -0.000110( 46) 0 13 H 10 0.000024( 12) 6 -0.000088( 30) 11 0.000027( 47) 0 14 H 1 -0.000653( 13) 5 -0.000072( 31) 6 0.001483( 48) 0 15 H 5 -0.000074( 14) 1 0.000062( 32) 4 0.000242( 49) 0 16 H 5 0.000099( 15) 1 -0.000403( 33) 4 0.000031( 50) 0 17 H 4 0.000014( 16) 3 0.000083( 34) 5 -0.000053( 51) 0 18 H 4 -0.000018( 17) 3 0.000216( 35) 5 0.000128( 52) 0 19 H 3 -0.000000( 18) 4 -0.000109( 36) 7 -0.000162( 53) 0 20 H 3 -0.000053( 19) 4 0.000051( 37) 7 -0.000052( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009821107 RMS 0.002019756 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 100 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 2.18967 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.853427 0.223134 -0.713651 2 1 0 -0.996267 0.356036 1.377247 3 6 0 1.623405 0.305569 0.478537 4 6 0 1.394930 0.967249 -0.868979 5 6 0 -0.143731 1.446305 -0.976226 6 6 0 -0.899135 -0.383993 0.581383 7 6 0 0.673791 -0.857874 0.678944 8 1 0 0.845133 -1.652766 -0.047607 9 1 0 0.719621 -1.292579 1.678056 10 6 0 -1.826993 -1.579722 0.754888 11 1 0 -2.869425 -1.262103 0.714427 12 1 0 -1.660880 -2.325469 -0.024430 13 1 0 -1.652371 -2.049757 1.722666 14 1 0 -1.172899 -0.374923 -1.566775 15 1 0 -0.317239 1.841735 -1.973749 16 1 0 -0.288243 2.202529 -0.205645 17 1 0 1.979638 1.875391 -1.013037 18 1 0 1.615766 0.285738 -1.690943 19 1 0 2.649926 -0.073295 0.518201 20 1 0 1.518256 1.032688 1.286772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.099981 0.000000 3 C 2.750055 2.770002 0.000000 4 C 2.373382 3.337205 1.518493 0.000000 5 C 1.438319 2.730264 2.557418 1.615078 0.000000 6 C 1.431016 1.091090 2.617113 3.031854 2.519280 7 C 2.332443 2.179518 1.515101 2.499436 2.952485 8 H 2.616815 3.075102 2.172007 2.800251 3.382961 9 H 3.239155 2.398476 2.193114 3.471348 3.910508 10 C 2.520858 2.196495 3.941566 4.416423 3.871300 11 H 2.882635 2.562503 4.764322 5.065759 4.197998 12 H 2.760866 3.097882 4.238145 4.570911 4.175396 13 H 3.426366 2.517464 4.222100 5.010488 4.667168 14 H 1.089750 3.038546 3.530678 2.980284 2.173662 15 H 2.120192 3.727943 3.484194 2.217378 1.086978 16 H 2.120261 2.533058 2.778661 2.190662 1.089290 17 H 3.293303 4.108273 2.194547 1.089660 2.166603 18 H 2.656300 4.030068 2.169584 1.090344 2.225661 19 H 3.725427 3.770545 1.094923 2.140564 3.513832 20 H 3.206548 2.605547 1.092246 2.160267 2.838034 6 7 8 9 10 6 C 0.000000 7 C 1.645653 0.000000 8 H 2.246750 1.090453 0.000000 9 H 2.156059 1.090548 1.767315 0.000000 10 C 1.523414 2.603987 2.790984 2.723956 0.000000 11 H 2.161209 3.566376 3.811989 3.716284 1.090497 12 H 2.171772 2.845919 2.594835 3.103564 1.091361 13 H 2.155147 2.814421 3.086907 2.490312 1.089964 14 H 2.165551 2.947330 2.830760 3.866866 2.696200 15 H 3.438193 3.912391 4.156040 4.922874 4.629383 16 H 2.771768 3.327772 4.021544 4.096327 4.194734 17 H 3.991782 3.469694 3.829758 4.343462 5.436341 18 H 3.454957 2.794911 2.655602 3.826789 4.616775 19 H 3.563194 2.132255 2.464172 2.560858 4.729497 20 H 2.889349 2.157963 3.073325 2.489536 4.277649 11 12 13 14 15 11 H 0.000000 12 H 1.771225 0.000000 13 H 1.765833 1.768738 0.000000 14 H 2.978115 2.534084 3.722282 0.000000 15 H 4.834641 4.792787 5.530802 2.410676 0.000000 16 H 4.417319 4.734948 4.864274 3.046071 1.804773 17 H 6.028384 5.646055 6.006858 3.912676 2.489928 18 H 5.319638 4.509110 5.271430 2.868543 2.497521 19 H 5.649337 4.893852 4.885375 4.364870 4.322177 20 H 4.984515 4.806597 4.443461 4.167303 3.828132 16 17 18 19 20 16 H 0.000000 17 H 2.429441 0.000000 18 H 3.083091 1.766057 0.000000 19 H 3.786312 2.567363 2.465504 0.000000 20 H 2.619021 2.492417 3.071519 1.759141 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5042400 2.1802695 1.6330333 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.5105392001 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.853427 0.223134 -0.713651 2 H 2 1.4430 1.100 -0.996267 0.356036 1.377247 3 C 3 1.9255 1.100 1.623405 0.305569 0.478537 4 C 4 1.9255 1.100 1.394930 0.967249 -0.868979 5 C 5 1.9255 1.100 -0.143731 1.446305 -0.976226 6 C 6 1.9255 1.100 -0.899135 -0.383993 0.581383 7 C 7 1.9255 1.100 0.673791 -0.857874 0.678944 8 H 8 1.4430 1.100 0.845133 -1.652766 -0.047607 9 H 9 1.4430 1.100 0.719621 -1.292579 1.678056 10 C 10 1.9255 1.100 -1.826993 -1.579722 0.754888 11 H 11 1.4430 1.100 -2.869425 -1.262103 0.714427 12 H 12 1.4430 1.100 -1.660880 -2.325469 -0.024430 13 H 13 1.4430 1.100 -1.652371 -2.049757 1.722666 14 H 14 1.4430 1.100 -1.172899 -0.374923 -1.566775 15 H 15 1.4430 1.100 -0.317239 1.841735 -1.973749 16 H 16 1.4430 1.100 -0.288243 2.202529 -0.205645 17 H 17 1.4430 1.100 1.979638 1.875391 -1.013037 18 H 18 1.4430 1.100 1.615766 0.285738 -1.690943 19 H 19 1.4430 1.100 2.649926 -0.073295 0.518201 20 H 20 1.4430 1.100 1.518256 1.032688 1.286772 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.32D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000085 -0.000069 -0.000004 Rot= 1.000000 -0.000002 0.000019 -0.000012 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5746368. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 414. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 946 490. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 414. Iteration 1 A^-1*A deviation from orthogonality is 1.06D-14 for 1277 1259. Error on total polarization charges = 0.00946 SCF Done: E(RB3LYP) = -274.436145485 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.92140307D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=653394279. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 1.01D-01 1.60D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 3.87D-03 9.89D-03. 57 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 4.63D-05 9.81D-04. 57 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 1.80D-07 4.49D-05. 57 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 3.01D-10 1.59D-06. 32 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 3.34D-13 5.21D-08. 1 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 1.41D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 318 with 63 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 0.002513804 -0.001582317 -0.000353044 2 1 -0.000108812 0.000088498 -0.000036127 3 6 0.000031188 -0.000226936 -0.000567883 4 6 -0.000376225 0.000539761 -0.000210882 5 6 -0.000389972 0.000387472 0.001125720 6 6 -0.001042388 0.000550923 0.000144568 7 6 -0.000461881 0.000106586 -0.000809278 8 1 -0.000078321 0.000010424 -0.000074428 9 1 -0.000080034 -0.000009084 -0.000072980 10 6 -0.000514577 0.000317471 0.000577269 11 1 -0.000044517 0.000025007 0.000109812 12 1 -0.000083299 0.000037213 0.000031995 13 1 0.000018824 0.000026874 0.000035991 14 1 0.000854312 -0.000306452 0.000018054 15 1 -0.000040823 0.000064404 0.000104396 16 1 -0.000131371 -0.000043319 0.000137183 17 1 -0.000022428 0.000040920 -0.000010097 18 1 -0.000070000 0.000071745 -0.000054487 19 1 -0.000012654 -0.000052607 -0.000076398 20 1 0.000039174 -0.000046585 -0.000019383 ------------------------------------------------------------------- Cartesian Forces: Max 0.002513804 RMS 0.000505580 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000377( 1) 3 C 1 -0.000421( 2) 2 -0.003561( 20) 4 C 3 -0.001458( 3) 2 0.001921( 21) 1 0.002217( 38) 0 5 C 1 -0.000406( 4) 4 -0.005133( 22) 3 0.004435( 39) 0 6 C 1 0.000171( 5) 5 0.004497( 23) 4 0.008967( 40) 0 7 C 3 0.000163( 6) 4 -0.003893( 24) 6 -0.000125( 41) 0 8 H 7 0.000026( 7) 3 0.000046( 25) 6 -0.000199( 42) 0 9 H 7 -0.000109( 8) 3 0.000191( 26) 6 -0.000055( 43) 0 10 C 6 0.000183( 9) 1 0.001046( 27) 2 -0.002721( 44) 0 11 H 10 0.000043( 10) 6 0.000016( 28) 9 -0.000282( 45) 0 12 H 10 -0.000061( 11) 6 0.000112( 29) 11 -0.000101( 46) 0 13 H 10 0.000024( 12) 6 -0.000079( 30) 11 0.000036( 47) 0 14 H 1 -0.000579( 13) 5 -0.000057( 31) 6 0.001266( 48) 0 15 H 5 -0.000066( 14) 1 0.000043( 32) 4 0.000207( 49) 0 16 H 5 0.000080( 15) 1 -0.000370( 33) 4 0.000019( 50) 0 17 H 4 0.000023( 16) 3 0.000048( 34) 5 -0.000067( 51) 0 18 H 4 -0.000021( 17) 3 0.000215( 35) 5 0.000080( 52) 0 19 H 3 0.000002( 18) 4 -0.000104( 36) 7 -0.000155( 53) 0 20 H 3 -0.000050( 19) 4 0.000057( 37) 7 -0.000057( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008967317 RMS 0.001908780 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 100 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 2.25411 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.848524 0.220130 -0.714183 2 1 0 -0.998723 0.358001 1.376387 3 6 0 1.623496 0.305122 0.477405 4 6 0 1.394261 0.968423 -0.869361 5 6 0 -0.144425 1.446992 -0.974055 6 6 0 -0.901198 -0.382951 0.581663 7 6 0 0.672899 -0.857656 0.677335 8 1 0 0.843320 -1.652562 -0.049358 9 1 0 0.717729 -1.292749 1.676356 10 6 0 -1.828053 -1.579106 0.756053 11 1 0 -2.870530 -1.261473 0.717055 12 1 0 -1.662954 -2.324689 -0.023630 13 1 0 -1.651963 -2.049101 1.723583 14 1 0 -1.154182 -0.383370 -1.568367 15 1 0 -0.318173 1.843079 -1.971352 16 1 0 -0.291293 2.201506 -0.202458 17 1 0 1.979102 1.876546 -1.013085 18 1 0 1.614325 0.287677 -1.692204 19 1 0 2.649673 -0.074601 0.516348 20 1 0 1.519255 1.031552 1.286361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.100488 0.000000 3 C 2.745541 2.772544 0.000000 4 C 2.369411 3.338019 1.518649 0.000000 5 C 1.438221 2.727693 2.556590 1.614788 0.000000 6 C 1.430279 1.090921 2.618854 3.033284 2.518265 7 C 2.326516 2.181930 1.515144 2.499439 2.950680 8 H 2.609848 3.077050 2.172253 2.800982 3.382002 9 H 3.233671 2.400242 2.193420 3.471493 3.908218 10 C 2.521571 2.196585 3.942227 4.417599 3.871066 11 H 2.886537 2.561460 4.765283 5.067306 4.198486 12 H 2.759758 3.098076 4.238832 4.572352 4.175502 13 H 3.426022 2.518215 4.221843 5.010817 4.666111 14 H 1.089619 3.040621 3.517769 2.968250 2.173255 15 H 2.120309 3.725045 3.483073 2.216266 1.087048 16 H 2.120900 2.528185 2.779371 2.192337 1.089139 17 H 3.290673 4.108893 2.194856 1.089672 2.166889 18 H 2.650795 4.031032 2.169699 1.090373 2.225522 19 H 3.720008 3.773276 1.094872 2.141062 3.513336 20 H 3.204209 2.608063 1.092234 2.160265 2.837235 6 7 8 9 10 6 C 0.000000 7 C 1.646900 0.000000 8 H 2.247986 1.090413 0.000000 9 H 2.155692 1.090576 1.767294 0.000000 10 C 1.523240 2.604122 2.791114 2.722125 0.000000 11 H 2.160648 3.566586 3.812220 3.714409 1.090490 12 H 2.171865 2.846005 2.594962 3.102016 1.091356 13 H 2.154921 2.814100 3.086584 2.487918 1.089962 14 H 2.164863 2.933658 2.812161 3.854769 2.699411 15 H 3.437007 3.910465 4.154832 4.920598 4.629236 16 H 2.768799 3.325985 4.020525 4.093639 4.192064 17 H 3.993079 3.469806 3.830584 4.343799 5.437446 18 H 3.456598 2.795136 2.656674 3.827378 4.618312 19 H 3.564833 2.132306 2.464325 2.561623 4.729802 20 H 2.890676 2.157855 3.073353 2.489361 4.277994 11 12 13 14 15 11 H 0.000000 12 H 1.771237 0.000000 13 H 1.765888 1.768847 0.000000 14 H 2.989995 2.532545 3.722819 0.000000 15 H 4.835318 4.792948 5.529974 2.412133 0.000000 16 H 4.414770 4.732850 4.860938 3.048256 1.805042 17 H 6.029883 5.647475 6.007054 3.902951 2.489351 18 H 5.321495 4.511003 5.272264 2.851362 2.496347 19 H 5.649919 4.894203 4.884684 4.348642 4.321372 20 H 4.985207 4.806962 4.442771 4.159175 3.827193 16 17 18 19 20 16 H 0.000000 17 H 2.432572 0.000000 18 H 3.084390 1.766004 0.000000 19 H 3.787694 2.568230 2.465946 0.000000 20 H 2.619819 2.492574 3.071520 1.759073 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5118389 2.1791635 1.6340384 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.5770559705 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.848524 0.220130 -0.714183 2 H 2 1.4430 1.100 -0.998723 0.358001 1.376387 3 C 3 1.9255 1.100 1.623496 0.305122 0.477405 4 C 4 1.9255 1.100 1.394261 0.968423 -0.869361 5 C 5 1.9255 1.100 -0.144425 1.446992 -0.974055 6 C 6 1.9255 1.100 -0.901198 -0.382951 0.581663 7 C 7 1.9255 1.100 0.672899 -0.857656 0.677335 8 H 8 1.4430 1.100 0.843320 -1.652562 -0.049358 9 H 9 1.4430 1.100 0.717729 -1.292749 1.676356 10 C 10 1.9255 1.100 -1.828053 -1.579106 0.756053 11 H 11 1.4430 1.100 -2.870530 -1.261473 0.717055 12 H 12 1.4430 1.100 -1.662954 -2.324689 -0.023630 13 H 13 1.4430 1.100 -1.651963 -2.049101 1.723583 14 H 14 1.4430 1.100 -1.154182 -0.383370 -1.568367 15 H 15 1.4430 1.100 -0.318173 1.843079 -1.971352 16 H 16 1.4430 1.100 -0.291293 2.201506 -0.202458 17 H 17 1.4430 1.100 1.979102 1.876546 -1.013085 18 H 18 1.4430 1.100 1.614325 0.287677 -1.692204 19 H 19 1.4430 1.100 2.649673 -0.074601 0.516348 20 H 20 1.4430 1.100 1.519255 1.031552 1.286361 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.32D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000078 -0.000058 0.000008 Rot= 1.000000 -0.000005 0.000017 -0.000011 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5738067. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1379. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1003 211. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1379. Iteration 1 A^-1*A deviation from orthogonality is 1.23D-14 for 1290 1258. Error on total polarization charges = 0.00946 SCF Done: E(RB3LYP) = -274.436233484 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.92361154D+02 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 0.002151682 -0.001382424 -0.000267455 2 1 -0.000093716 0.000074642 -0.000034453 3 6 0.000060902 -0.000200247 -0.000516505 4 6 -0.000272895 0.000592709 -0.000154916 5 6 -0.000276695 0.000255472 0.000952608 6 6 -0.000939477 0.000441477 0.000102599 7 6 -0.000396769 0.000104231 -0.000734524 8 1 -0.000068270 0.000007032 -0.000065822 9 1 -0.000071116 -0.000003874 -0.000064834 10 6 -0.000500330 0.000272567 0.000546711 11 1 -0.000042724 0.000025154 0.000101869 12 1 -0.000082900 0.000029952 0.000033497 13 1 0.000013286 0.000025852 0.000036681 14 1 0.000704655 -0.000283356 -0.000011248 15 1 -0.000035752 0.000046989 0.000089395 16 1 -0.000118276 -0.000042890 0.000116076 17 1 -0.000018617 0.000050244 0.000006637 18 1 -0.000044747 0.000082408 -0.000050063 19 1 -0.000009262 -0.000050857 -0.000071814 20 1 0.000041019 -0.000045080 -0.000014441 ------------------------------------------------------------------- Cartesian Forces: Max 0.002151682 RMS 0.000438613 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000399( 1) 3 C 1 -0.000133( 2) 2 -0.003441( 20) 4 C 3 -0.001391( 3) 2 0.002071( 21) 1 0.002143( 38) 0 5 C 1 -0.000396( 4) 4 -0.005223( 22) 3 0.004180( 39) 0 6 C 1 0.000190( 5) 5 0.004405( 23) 4 0.008146( 40) 0 7 C 3 0.000124( 6) 4 -0.003469( 24) 6 -0.000113( 41) 0 8 H 7 0.000025( 7) 3 0.000041( 25) 6 -0.000173( 42) 0 9 H 7 -0.000099( 8) 3 0.000164( 26) 6 -0.000044( 43) 0 10 C 6 0.000211( 9) 1 0.000993( 27) 2 -0.002585( 44) 0 11 H 10 0.000042( 10) 6 0.000012( 28) 9 -0.000252( 45) 0 12 H 10 -0.000057( 11) 6 0.000120( 29) 11 -0.000092( 46) 0 13 H 10 0.000024( 12) 6 -0.000070( 30) 11 0.000042( 47) 0 14 H 1 -0.000454( 13) 5 -0.000036( 31) 6 0.001103( 48) 0 15 H 5 -0.000060( 14) 1 0.000025( 32) 4 0.000168( 49) 0 16 H 5 0.000064( 15) 1 -0.000331( 33) 4 0.000011( 50) 0 17 H 4 0.000031( 16) 3 0.000016( 34) 5 -0.000083( 51) 0 18 H 4 -0.000025( 17) 3 0.000211( 35) 5 0.000027( 52) 0 19 H 3 0.000005( 18) 4 -0.000097( 36) 7 -0.000146( 53) 0 20 H 3 -0.000045( 19) 4 0.000062( 37) 7 -0.000060( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008145567 RMS 0.001800882 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 100 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06444 NET REACTION COORDINATE UP TO THIS POINT = 2.31856 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.843714 0.217028 -0.714701 2 1 0 -1.001161 0.359930 1.375464 3 6 0 1.623674 0.304664 0.476214 4 6 0 1.393731 0.969912 -0.869670 5 6 0 -0.144976 1.447482 -0.971937 6 6 0 -0.903363 -0.381985 0.581897 7 6 0 0.672017 -0.857416 0.675622 8 1 0 0.841496 -1.652385 -0.051163 9 1 0 0.715795 -1.292834 1.674578 10 6 0 -1.829256 -1.578491 0.757347 11 1 0 -2.871751 -1.260741 0.719903 12 1 0 -1.665338 -2.323976 -0.022667 13 1 0 -1.651647 -2.048383 1.724649 14 1 0 -1.136018 -0.391753 -1.569878 15 1 0 -0.319101 1.844191 -1.968999 16 1 0 -0.294475 2.200308 -0.199378 17 1 0 1.978591 1.878155 -1.012652 18 1 0 1.613359 0.290221 -1.693547 19 1 0 2.649460 -0.076057 0.514338 20 1 0 1.520461 1.030270 1.286025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.100952 0.000000 3 C 2.741160 2.775151 0.000000 4 C 2.365800 3.338894 1.518826 0.000000 5 C 1.438201 2.725090 2.555640 1.614358 0.000000 6 C 1.429524 1.090757 2.620795 3.035014 2.517241 7 C 2.320532 2.184316 1.515204 2.499585 2.948641 8 H 2.602868 3.078970 2.172549 2.802028 3.380847 9 H 3.228066 2.401881 2.193700 3.471717 3.905676 10 C 2.522322 2.196654 3.943100 4.419185 3.870884 11 H 2.890471 2.560360 4.766416 5.069210 4.199059 12 H 2.758746 3.098266 4.239838 4.574387 4.175705 13 H 3.425679 2.518935 4.221747 5.011480 4.665052 14 H 1.089671 3.042737 3.505336 2.957034 2.173127 15 H 2.120411 3.722051 3.481893 2.215103 1.087119 16 H 2.121467 2.523198 2.780141 2.193902 1.089011 17 H 3.288392 4.109383 2.195122 1.089683 2.167181 18 H 2.645885 4.032295 2.169833 1.090408 2.225246 19 H 3.714660 3.776063 1.094824 2.141585 3.512700 20 H 3.202123 2.610734 1.092223 2.160261 2.836572 6 7 8 9 10 6 C 0.000000 7 C 1.648223 0.000000 8 H 2.249269 1.090374 0.000000 9 H 2.155289 1.090606 1.767275 0.000000 10 C 1.523053 2.604419 2.791427 2.720331 0.000000 11 H 2.160049 3.566921 3.812627 3.712535 1.090487 12 H 2.171966 2.846337 2.595393 3.100595 1.091348 13 H 2.154692 2.813944 3.086436 2.485587 1.089962 14 H 2.164338 2.920291 2.793966 3.842870 2.702758 15 H 3.435737 3.908326 4.153447 4.918088 4.629069 16 H 2.765750 3.324065 4.019408 4.090770 4.189296 17 H 3.994556 3.469978 3.831730 4.344080 5.438842 18 H 3.458814 2.795738 2.658367 3.828309 4.620667 19 H 3.566609 2.132325 2.464413 2.562374 4.730249 20 H 2.892262 2.157732 3.073386 2.489030 4.278521 11 12 13 14 15 11 H 0.000000 12 H 1.771246 0.000000 13 H 1.765941 1.768970 0.000000 14 H 3.001834 2.531310 3.723467 0.000000 15 H 4.835992 4.793139 5.529091 2.413731 0.000000 16 H 4.412062 4.730713 4.857487 3.050450 1.805265 17 H 6.031603 5.649442 6.007424 3.894069 2.489004 18 H 5.324137 4.513947 5.273841 2.835393 2.495015 19 H 5.650619 4.894792 4.884101 4.332835 4.320494 20 H 4.986055 4.807594 4.442157 4.151531 3.826439 16 17 18 19 20 16 H 0.000000 17 H 2.435575 0.000000 18 H 3.085580 1.765941 0.000000 19 H 3.789193 2.569184 2.466257 0.000000 20 H 2.620955 2.492531 3.071507 1.759005 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5197827 2.1777967 1.6348917 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.6371659576 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.843714 0.217028 -0.714701 2 H 2 1.4430 1.100 -1.001161 0.359930 1.375464 3 C 3 1.9255 1.100 1.623674 0.304664 0.476214 4 C 4 1.9255 1.100 1.393731 0.969912 -0.869670 5 C 5 1.9255 1.100 -0.144976 1.447482 -0.971937 6 C 6 1.9255 1.100 -0.903363 -0.381985 0.581897 7 C 7 1.9255 1.100 0.672017 -0.857416 0.675622 8 H 8 1.4430 1.100 0.841496 -1.652385 -0.051163 9 H 9 1.4430 1.100 0.715795 -1.292834 1.674578 10 C 10 1.9255 1.100 -1.829256 -1.578491 0.757347 11 H 11 1.4430 1.100 -2.871751 -1.260741 0.719903 12 H 12 1.4430 1.100 -1.665338 -2.323976 -0.022667 13 H 13 1.4430 1.100 -1.651647 -2.048383 1.724649 14 H 14 1.4430 1.100 -1.136018 -0.391753 -1.569878 15 H 15 1.4430 1.100 -0.319101 1.844191 -1.968999 16 H 16 1.4430 1.100 -0.294475 2.200308 -0.199378 17 H 17 1.4430 1.100 1.978591 1.878155 -1.012652 18 H 18 1.4430 1.100 1.613359 0.290221 -1.693547 19 H 19 1.4430 1.100 2.649460 -0.076057 0.514338 20 H 20 1.4430 1.100 1.520461 1.030270 1.286025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.31D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000070 -0.000049 0.000018 Rot= 1.000000 -0.000008 0.000014 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5680128. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1374. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 736 465. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1370. Iteration 1 A^-1*A deviation from orthogonality is 1.04D-14 for 1286 1254. Error on total polarization charges = 0.00945 SCF Done: E(RB3LYP) = -274.436308385 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.92557666D+02 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 0.001755193 -0.001231804 -0.000253393 2 1 -0.000080974 0.000064130 -0.000033754 3 6 0.000092195 -0.000173258 -0.000457287 4 6 -0.000170113 0.000637455 -0.000096815 5 6 -0.000169733 0.000114856 0.000770620 6 6 -0.000836092 0.000334417 0.000049833 7 6 -0.000329546 0.000097546 -0.000667026 8 1 -0.000058082 0.000004747 -0.000058382 9 1 -0.000060488 -0.000000144 -0.000058216 10 6 -0.000479254 0.000229554 0.000518250 11 1 -0.000039160 0.000024729 0.000093438 12 1 -0.000081163 0.000027130 0.000034591 13 1 0.000007332 0.000023494 0.000035487 14 1 0.000586095 -0.000197216 0.000053208 15 1 -0.000031169 0.000032330 0.000073908 16 1 -0.000106046 -0.000045578 0.000091381 17 1 -0.000012910 0.000057020 0.000023792 18 1 -0.000020604 0.000091376 -0.000044762 19 1 -0.000006943 -0.000047089 -0.000064964 20 1 0.000041462 -0.000043695 -0.000009909 ------------------------------------------------------------------- Cartesian Forces: Max 0.001755193 RMS 0.000374256 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000424( 1) 3 C 1 0.000142( 2) 2 -0.003158( 20) 4 C 3 -0.001303( 3) 2 0.002231( 21) 1 0.002069( 38) 0 5 C 1 -0.000391( 4) 4 -0.005288( 22) 3 0.003844( 39) 0 6 C 1 0.000201( 5) 5 0.004271( 23) 4 0.007158( 40) 0 7 C 3 0.000086( 6) 4 -0.003079( 24) 6 -0.000056( 41) 0 8 H 7 0.000023( 7) 3 0.000034( 25) 6 -0.000149( 42) 0 9 H 7 -0.000090( 8) 3 0.000138( 26) 6 -0.000040( 43) 0 10 C 6 0.000231( 9) 1 0.000939( 27) 2 -0.002432( 44) 0 11 H 10 0.000039( 10) 6 0.000007( 28) 9 -0.000226( 45) 0 12 H 10 -0.000055( 11) 6 0.000122( 29) 11 -0.000086( 46) 0 13 H 10 0.000023( 12) 6 -0.000057( 30) 11 0.000046( 47) 0 14 H 1 -0.000425( 13) 5 -0.000005( 31) 6 0.000819( 48) 0 15 H 5 -0.000051( 14) 1 0.000009( 32) 4 0.000133( 49) 0 16 H 5 0.000044( 15) 1 -0.000293( 33) 4 -0.000001( 50) 0 17 H 4 0.000038( 16) 3 -0.000019( 34) 5 -0.000095( 51) 0 18 H 4 -0.000028( 17) 3 0.000204( 35) 5 -0.000023( 52) 0 19 H 3 0.000006( 18) 4 -0.000088( 36) 7 -0.000133( 53) 0 20 H 3 -0.000041( 19) 4 0.000067( 37) 7 -0.000061( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007157631 RMS 0.001672524 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 100 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06444 NET REACTION COORDINATE UP TO THIS POINT = 2.38300 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.839065 0.213810 -0.715182 2 1 0 -1.003576 0.361837 1.374437 3 6 0 1.623965 0.304196 0.474964 4 6 0 1.393401 0.971815 -0.869869 5 6 0 -0.145334 1.447677 -0.969925 6 6 0 -0.905660 -0.381112 0.582063 7 6 0 0.671159 -0.857151 0.673744 8 1 0 0.839664 -1.652216 -0.053101 9 1 0 0.713827 -1.292859 1.672653 10 6 0 -1.830636 -1.577870 0.758813 11 1 0 -2.873114 -1.259872 0.723058 12 1 0 -1.668126 -2.323295 -0.021528 13 1 0 -1.651435 -2.047621 1.725890 14 1 0 -1.118711 -0.399879 -1.571015 15 1 0 -0.320032 1.844974 -1.966735 16 1 0 -0.297841 2.198851 -0.196495 17 1 0 1.978148 1.880346 -1.011553 18 1 0 1.613043 0.293552 -1.694971 19 1 0 2.649304 -0.077679 0.512177 20 1 0 1.521897 1.028794 1.285808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.101305 0.000000 3 C 2.736994 2.777832 0.000000 4 C 2.362711 3.339833 1.519030 0.000000 5 C 1.438258 2.722437 2.554540 1.613741 0.000000 6 C 1.428709 1.090604 2.622999 3.037136 2.516194 7 C 2.314487 2.186696 1.515282 2.499899 2.946277 8 H 2.595869 3.080878 2.172908 2.803440 3.379368 9 H 3.222310 2.403419 2.193945 3.472029 3.902809 10 C 2.523092 2.196699 3.944238 4.421302 3.870751 11 H 2.894413 2.559181 4.767764 5.071586 4.199737 12 H 2.757789 3.098432 4.241236 4.577158 4.175953 13 H 3.425324 2.519668 4.221860 5.012582 4.663997 14 H 1.089617 3.044528 3.493426 2.946838 2.173070 15 H 2.120490 3.718919 3.480663 2.213904 1.087195 16 H 2.121874 2.518037 2.780992 2.195302 1.088906 17 H 3.286619 4.109683 2.195319 1.089694 2.167513 18 H 2.641813 4.033934 2.169988 1.090448 2.224766 19 H 3.709460 3.778915 1.094775 2.142144 3.511885 20 H 3.200360 2.613561 1.092213 2.160256 2.836099 6 7 8 9 10 6 C 0.000000 7 C 1.649660 0.000000 8 H 2.250621 1.090333 0.000000 9 H 2.154857 1.090633 1.767257 0.000000 10 C 1.522844 2.604929 2.791995 2.718571 0.000000 11 H 2.159392 3.567420 3.813276 3.710655 1.090486 12 H 2.172039 2.846970 2.596219 3.099314 1.091330 13 H 2.154477 2.814013 3.086539 2.483337 1.089961 14 H 2.163674 2.907177 2.776265 3.831056 2.706030 15 H 3.434354 3.905902 4.151775 4.915283 4.628866 16 H 2.762572 3.321962 4.018109 4.087692 4.186371 17 H 3.996267 3.470207 3.833246 4.344272 5.440615 18 H 3.461780 2.796797 2.660802 3.829645 4.624089 19 H 3.568574 2.132308 2.464447 2.563091 4.730884 20 H 2.894153 2.157583 3.073424 2.488513 4.279240 11 12 13 14 15 11 H 0.000000 12 H 1.771234 0.000000 13 H 1.765989 1.769108 0.000000 14 H 3.013351 2.530275 3.724033 0.000000 15 H 4.836660 4.793293 5.528146 2.415336 0.000000 16 H 4.409124 4.728436 4.853895 3.052300 1.805401 17 H 6.033621 5.652085 6.008027 3.886253 2.489027 18 H 5.327813 4.518226 5.276380 2.821116 2.493501 19 H 5.651473 4.895695 4.883659 4.317573 4.319555 20 H 4.987063 4.808521 4.441625 4.144316 3.825950 16 17 18 19 20 16 H 0.000000 17 H 2.438420 0.000000 18 H 3.086596 1.765865 0.000000 19 H 3.790840 2.570226 2.466404 0.000000 20 H 2.622538 2.492223 3.071471 1.758930 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5282166 2.1761136 1.6355485 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.6912024156 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.839065 0.213810 -0.715182 2 H 2 1.4430 1.100 -1.003576 0.361837 1.374437 3 C 3 1.9255 1.100 1.623965 0.304196 0.474964 4 C 4 1.9255 1.100 1.393401 0.971815 -0.869869 5 C 5 1.9255 1.100 -0.145334 1.447677 -0.969925 6 C 6 1.9255 1.100 -0.905660 -0.381112 0.582063 7 C 7 1.9255 1.100 0.671159 -0.857151 0.673744 8 H 8 1.4430 1.100 0.839664 -1.652216 -0.053101 9 H 9 1.4430 1.100 0.713827 -1.292859 1.672653 10 C 10 1.9255 1.100 -1.830636 -1.577870 0.758813 11 H 11 1.4430 1.100 -2.873114 -1.259872 0.723058 12 H 12 1.4430 1.100 -1.668126 -2.323295 -0.021528 13 H 13 1.4430 1.100 -1.651435 -2.047621 1.725890 14 H 14 1.4430 1.100 -1.118711 -0.399879 -1.571015 15 H 15 1.4430 1.100 -0.320032 1.844974 -1.966735 16 H 16 1.4430 1.100 -0.297841 2.198851 -0.196495 17 H 17 1.4430 1.100 1.978148 1.880346 -1.011553 18 H 18 1.4430 1.100 1.613043 0.293552 -1.694971 19 H 19 1.4430 1.100 2.649304 -0.077679 0.512177 20 H 20 1.4430 1.100 1.521897 1.028794 1.285808 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.31D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000057 -0.000034 0.000034 Rot= 1.000000 -0.000014 0.000008 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5655387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1364. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1250 64. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1364. Iteration 1 A^-1*A deviation from orthogonality is 5.43D-15 for 1268 1250. Error on total polarization charges = 0.00945 SCF Done: E(RB3LYP) = -274.436370648 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.92719264D+02 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 0.001368240 -0.001048889 -0.000195923 2 1 -0.000064676 0.000051320 -0.000030399 3 6 0.000115477 -0.000143812 -0.000391215 4 6 -0.000065295 0.000664208 -0.000038373 5 6 -0.000069362 -0.000007137 0.000590270 6 6 -0.000733652 0.000244221 0.000020349 7 6 -0.000257674 0.000086631 -0.000610311 8 1 -0.000047019 0.000003296 -0.000053139 9 1 -0.000050685 0.000001057 -0.000052646 10 6 -0.000452452 0.000190858 0.000485997 11 1 -0.000035321 0.000024216 0.000085536 12 1 -0.000078959 0.000022290 0.000034183 13 1 0.000002918 0.000020152 0.000033514 14 1 0.000455433 -0.000153981 0.000058468 15 1 -0.000025766 0.000015809 0.000056791 16 1 -0.000089748 -0.000046459 0.000066278 17 1 -0.000008880 0.000062793 0.000039365 18 1 0.000001844 0.000098013 -0.000036801 19 1 -0.000004406 -0.000042683 -0.000056941 20 1 0.000039985 -0.000041903 -0.000005003 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368240 RMS 0.000311847 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000448( 1) 3 C 1 0.000405( 2) 2 -0.002917( 20) 4 C 3 -0.001216( 3) 2 0.002407( 21) 1 0.001964( 38) 0 5 C 1 -0.000373( 4) 4 -0.005246( 22) 3 0.003582( 39) 0 6 C 1 0.000220( 5) 5 0.004067( 23) 4 0.006259( 40) 0 7 C 3 0.000046( 6) 4 -0.002733( 24) 6 0.000053( 41) 0 8 H 7 0.000023( 7) 3 0.000024( 25) 6 -0.000127( 42) 0 9 H 7 -0.000081( 8) 3 0.000117( 26) 6 -0.000040( 43) 0 10 C 6 0.000243( 9) 1 0.000881( 27) 2 -0.002260( 44) 0 11 H 10 0.000036( 10) 6 0.000003( 28) 9 -0.000204( 45) 0 12 H 10 -0.000051( 11) 6 0.000123( 29) 11 -0.000080( 46) 0 13 H 10 0.000022( 12) 6 -0.000045( 30) 11 0.000046( 47) 0 14 H 1 -0.000341( 13) 5 0.000020( 31) 6 0.000623( 48) 0 15 H 5 -0.000042( 14) 1 -0.000008( 32) 4 0.000093( 49) 0 16 H 5 0.000024( 15) 1 -0.000247( 33) 4 -0.000009( 50) 0 17 H 4 0.000043( 16) 3 -0.000050( 34) 5 -0.000106( 51) 0 18 H 4 -0.000033( 17) 3 0.000192( 35) 5 -0.000068( 52) 0 19 H 3 0.000007( 18) 4 -0.000077( 36) 7 -0.000118( 53) 0 20 H 3 -0.000036( 19) 4 0.000070( 37) 7 -0.000059( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006259139 RMS 0.001554310 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 100 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06442 NET REACTION COORDINATE UP TO THIS POINT = 2.44742 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834726 0.210483 -0.715609 2 1 0 -1.005845 0.363665 1.373384 3 6 0 1.624389 0.303730 0.473680 4 6 0 1.393357 0.974217 -0.869902 5 6 0 -0.145437 1.447492 -0.968104 6 6 0 -0.908113 -0.380342 0.582182 7 6 0 0.670361 -0.856876 0.671620 8 1 0 0.837865 -1.652015 -0.055314 9 1 0 0.711838 -1.292909 1.670467 10 6 0 -1.832224 -1.577242 0.760499 11 1 0 -2.874643 -1.258835 0.726624 12 1 0 -1.671418 -2.322647 -0.020180 13 1 0 -1.651330 -2.046839 1.727332 14 1 0 -1.102694 -0.407756 -1.571825 15 1 0 -0.320902 1.845252 -1.964682 16 1 0 -0.301339 2.197135 -0.193974 17 1 0 1.977785 1.883273 -1.009589 18 1 0 1.613612 0.297829 -1.696432 19 1 0 2.649222 -0.079464 0.509902 20 1 0 1.523549 1.027077 1.285781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.101579 0.000000 3 C 2.733194 2.780502 0.000000 4 C 2.360392 3.340849 1.519256 0.000000 5 C 1.438424 2.719843 2.553276 1.612924 0.000000 6 C 1.427838 1.090458 2.625508 3.039760 2.515161 7 C 2.308451 2.189032 1.515374 2.500383 2.943525 8 H 2.588909 3.082760 2.173337 2.805212 3.377427 9 H 3.216428 2.404773 2.194153 3.472435 3.899587 10 C 2.523858 2.196737 3.945694 4.424085 3.870702 11 H 2.898309 2.557970 4.769369 5.074569 4.200581 12 H 2.756887 3.098594 4.243124 4.580850 4.176258 13 H 3.424954 2.520409 4.222222 5.014233 4.662987 14 H 1.089556 3.046100 3.482425 2.938166 2.173193 15 H 2.120534 3.715768 3.479376 2.212675 1.087276 16 H 2.122119 2.512877 2.781936 2.196452 1.088828 17 H 3.285554 4.109722 2.195434 1.089702 2.167879 18 H 2.638939 4.036045 2.170147 1.090488 2.224060 19 H 3.704570 3.781730 1.094729 2.142731 3.510871 20 H 3.199038 2.616414 1.092203 2.160257 2.835888 6 7 8 9 10 6 C 0.000000 7 C 1.651261 0.000000 8 H 2.252108 1.090292 0.000000 9 H 2.154387 1.090661 1.767246 0.000000 10 C 1.522613 2.605717 2.792941 2.716825 0.000000 11 H 2.158670 3.568144 3.814281 3.708753 1.090490 12 H 2.172102 2.847982 2.597591 3.098153 1.091306 13 H 2.154288 2.814390 3.087039 2.481171 1.089959 14 H 2.162951 2.894560 2.759303 3.819486 2.709178 15 H 3.432870 3.903100 4.149614 4.912119 4.628625 16 H 2.759344 3.319705 4.016586 4.084492 4.183366 17 H 3.998261 3.470481 3.835142 4.344359 5.442844 18 H 3.465702 2.798346 2.664009 3.831404 4.628843 19 H 3.570767 2.132232 2.464426 2.563751 4.731754 20 H 2.896353 2.157407 3.073472 2.487810 4.280142 11 12 13 14 15 11 H 0.000000 12 H 1.771205 0.000000 13 H 1.766030 1.769258 0.000000 14 H 3.024402 2.529398 3.724518 0.000000 15 H 4.837363 4.793366 5.527150 2.416936 0.000000 16 H 4.406033 4.726072 4.850280 3.053867 1.805440 17 H 6.036004 5.655562 6.008910 3.879984 2.489501 18 H 5.332808 4.524173 5.280103 2.809216 2.491750 19 H 5.652519 4.897018 4.883385 4.303282 4.318534 20 H 4.988201 4.809782 4.441147 4.137851 3.825823 16 17 18 19 20 16 H 0.000000 17 H 2.440931 0.000000 18 H 3.087358 1.765788 0.000000 19 H 3.792644 2.571384 2.466323 0.000000 20 H 2.624676 2.491611 3.071402 1.758852 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5371146 2.1740283 1.6359393 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.7349319531 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.834726 0.210483 -0.715609 2 H 2 1.4430 1.100 -1.005845 0.363665 1.373384 3 C 3 1.9255 1.100 1.624389 0.303730 0.473680 4 C 4 1.9255 1.100 1.393357 0.974217 -0.869902 5 C 5 1.9255 1.100 -0.145437 1.447492 -0.968104 6 C 6 1.9255 1.100 -0.908113 -0.380342 0.582182 7 C 7 1.9255 1.100 0.670361 -0.856876 0.671620 8 H 8 1.4430 1.100 0.837865 -1.652015 -0.055314 9 H 9 1.4430 1.100 0.711838 -1.292909 1.670467 10 C 10 1.9255 1.100 -1.832224 -1.577242 0.760499 11 H 11 1.4430 1.100 -2.874643 -1.258835 0.726624 12 H 12 1.4430 1.100 -1.671418 -2.322647 -0.020180 13 H 13 1.4430 1.100 -1.651330 -2.046839 1.727332 14 H 14 1.4430 1.100 -1.102694 -0.407756 -1.571825 15 H 15 1.4430 1.100 -0.320902 1.845252 -1.964682 16 H 16 1.4430 1.100 -0.301339 2.197135 -0.193974 17 H 17 1.4430 1.100 1.977785 1.883273 -1.009589 18 H 18 1.4430 1.100 1.613612 0.297829 -1.696432 19 H 19 1.4430 1.100 2.649222 -0.079464 0.509902 20 H 20 1.4430 1.100 1.523549 1.027077 1.285781 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.31D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000045 -0.000019 0.000050 Rot= 1.000000 -0.000020 0.000002 -0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5671875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 412. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1084 600. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 412. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 1312 1251. Error on total polarization charges = 0.00945 SCF Done: E(RB3LYP) = -274.436421371 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.92842215D+02 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 0.001007037 -0.000872724 -0.000138188 2 1 -0.000048213 0.000039311 -0.000024688 3 6 0.000128216 -0.000112352 -0.000318069 4 6 0.000031373 0.000667940 0.000017891 5 6 0.000017248 -0.000106376 0.000416549 6 6 -0.000635884 0.000170099 0.000005027 7 6 -0.000186838 0.000070734 -0.000568247 8 1 -0.000035946 0.000003348 -0.000050394 9 1 -0.000041782 -0.000000588 -0.000049586 10 6 -0.000419202 0.000156305 0.000454252 11 1 -0.000031046 0.000023182 0.000078551 12 1 -0.000075833 0.000018195 0.000033320 13 1 -0.000000212 0.000016437 0.000030975 14 1 0.000335050 -0.000117557 0.000055111 15 1 -0.000019785 0.000000045 0.000039497 16 1 -0.000072897 -0.000045238 0.000041182 17 1 -0.000006231 0.000065408 0.000052169 18 1 0.000021443 0.000100931 -0.000027610 19 1 -0.000002475 -0.000037089 -0.000047461 20 1 0.000035980 -0.000040012 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001007037 RMS 0.000256711 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000469( 1) 3 C 1 0.000625( 2) 2 -0.002664( 20) 4 C 3 -0.001124( 3) 2 0.002579( 21) 1 0.001840( 38) 0 5 C 1 -0.000343( 4) 4 -0.005093( 22) 3 0.003350( 39) 0 6 C 1 0.000246( 5) 5 0.003793( 23) 4 0.005402( 40) 0 7 C 3 0.000010( 6) 4 -0.002461( 24) 6 0.000213( 41) 0 8 H 7 0.000023( 7) 3 0.000009( 25) 6 -0.000110( 42) 0 9 H 7 -0.000075( 8) 3 0.000103( 26) 6 -0.000045( 43) 0 10 C 6 0.000247( 9) 1 0.000834( 27) 2 -0.002075( 44) 0 11 H 10 0.000032( 10) 6 0.000000( 28) 9 -0.000186( 45) 0 12 H 10 -0.000047( 11) 6 0.000123( 29) 11 -0.000073( 46) 0 13 H 10 0.000021( 12) 6 -0.000034( 30) 11 0.000044( 47) 0 14 H 1 -0.000257( 13) 5 0.000037( 31) 6 0.000453( 48) 0 15 H 5 -0.000033( 14) 1 -0.000023( 32) 4 0.000053( 49) 0 16 H 5 0.000006( 15) 1 -0.000197( 33) 4 -0.000018( 50) 0 17 H 4 0.000046( 16) 3 -0.000075( 34) 5 -0.000115( 51) 0 18 H 4 -0.000037( 17) 3 0.000173( 35) 5 -0.000106( 52) 0 19 H 3 0.000008( 18) 4 -0.000063( 36) 7 -0.000100( 53) 0 20 H 3 -0.000031( 19) 4 0.000073( 37) 7 -0.000052( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005401555 RMS 0.001437429 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 100 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06440 NET REACTION COORDINATE UP TO THIS POINT = 2.51183 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.830881 0.207099 -0.715954 2 1 0 -1.007813 0.365349 1.372397 3 6 0 1.624939 0.303293 0.472427 4 6 0 1.393691 0.977160 -0.869699 5 6 0 -0.145222 1.446849 -0.966601 6 6 0 -0.910714 -0.379687 0.582276 7 6 0 0.669667 -0.856619 0.669149 8 1 0 0.836163 -1.651698 -0.058018 9 1 0 0.709864 -1.293158 1.667856 10 6 0 -1.834029 -1.576608 0.762453 11 1 0 -2.876345 -1.257616 0.730709 12 1 0 -1.675274 -2.322025 -0.018595 13 1 0 -1.651311 -2.046073 1.729005 14 1 0 -1.088567 -0.415224 -1.572280 15 1 0 -0.321623 1.844821 -1.963021 16 1 0 -0.304896 2.195211 -0.192064 17 1 0 1.977533 1.887026 -1.006592 18 1 0 1.615300 0.303126 -1.697841 19 1 0 2.649221 -0.081351 0.507640 20 1 0 1.525309 1.025095 1.286036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.101798 0.000000 3 C 2.729936 2.783016 0.000000 4 C 2.359099 3.341935 1.519498 0.000000 5 C 1.438726 2.717465 2.551860 1.611909 0.000000 6 C 1.426917 1.090320 2.628320 3.042951 2.514207 7 C 2.302531 2.191278 1.515467 2.501002 2.940355 8 H 2.582061 3.084609 2.173828 2.807233 3.374853 9 H 3.210485 2.405900 2.194327 3.472917 3.896046 10 C 2.524600 2.196784 3.947480 4.427621 3.870787 11 H 2.902093 2.556793 4.771237 5.078261 4.201669 12 H 2.756044 3.098765 4.245563 4.585580 4.176624 13 H 3.424574 2.521153 4.222833 5.016496 4.662092 14 H 1.089487 3.047447 3.472780 2.931544 2.173491 15 H 2.120532 3.712776 3.478048 2.211445 1.087360 16 H 2.122194 2.507992 2.783013 2.197279 1.088783 17 H 3.285393 4.109425 2.195456 1.089710 2.168281 18 H 2.637636 4.038683 2.170290 1.090528 2.223118 19 H 3.700201 3.784342 1.094690 2.143330 3.509657 20 H 3.198236 2.619052 1.092192 2.160282 2.836005 6 7 8 9 10 6 C 0.000000 7 C 1.653062 0.000000 8 H 2.253790 1.090249 0.000000 9 H 2.153877 1.090687 1.767242 0.000000 10 C 1.522364 2.606834 2.794412 2.715049 0.000000 11 H 2.157891 3.569144 3.815771 3.706805 1.090498 12 H 2.172159 2.849413 2.599656 3.097026 1.091278 13 H 2.154138 2.815143 3.088124 2.479066 1.089956 14 H 2.162176 2.882745 2.743436 3.808359 2.712103 15 H 3.431327 3.899841 4.146703 4.908579 4.628365 16 H 2.756215 3.317398 4.014809 4.081392 4.180426 17 H 4.000558 3.470765 3.837327 4.344332 5.445574 18 H 3.470723 2.800335 2.667848 3.833518 4.635118 19 H 3.573194 2.132079 2.464373 2.564310 4.732890 20 H 2.898776 2.157203 3.073537 2.486974 4.281139 11 12 13 14 15 11 H 0.000000 12 H 1.771157 0.000000 13 H 1.766060 1.769415 0.000000 14 H 3.034721 2.528646 3.724893 0.000000 15 H 4.838171 4.793305 5.526136 2.418406 0.000000 16 H 4.402939 4.723711 4.846836 3.055078 1.805364 17 H 6.038801 5.659969 6.010096 3.875735 2.490513 18 H 5.339349 4.532016 5.285145 2.800480 2.489742 19 H 5.653781 4.898857 4.883282 4.290523 4.317432 20 H 4.989361 4.811342 4.440632 4.132413 3.826157 16 17 18 19 20 16 H 0.000000 17 H 2.442931 0.000000 18 H 3.087799 1.765723 0.000000 19 H 3.794618 2.572658 2.465961 0.000000 20 H 2.627471 2.490697 3.071297 1.758779 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5463738 2.1714907 1.6360005 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.7646796515 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.830881 0.207099 -0.715954 2 H 2 1.4430 1.100 -1.007813 0.365349 1.372397 3 C 3 1.9255 1.100 1.624939 0.303293 0.472427 4 C 4 1.9255 1.100 1.393691 0.977160 -0.869699 5 C 5 1.9255 1.100 -0.145222 1.446849 -0.966601 6 C 6 1.9255 1.100 -0.910714 -0.379687 0.582276 7 C 7 1.9255 1.100 0.669667 -0.856619 0.669149 8 H 8 1.4430 1.100 0.836163 -1.651698 -0.058018 9 H 9 1.4430 1.100 0.709864 -1.293158 1.667856 10 C 10 1.9255 1.100 -1.834029 -1.576608 0.762453 11 H 11 1.4430 1.100 -2.876345 -1.257616 0.730709 12 H 12 1.4430 1.100 -1.675274 -2.322025 -0.018595 13 H 13 1.4430 1.100 -1.651311 -2.046073 1.729005 14 H 14 1.4430 1.100 -1.088567 -0.415224 -1.572280 15 H 15 1.4430 1.100 -0.321623 1.844821 -1.963021 16 H 16 1.4430 1.100 -0.304896 2.195211 -0.192064 17 H 17 1.4430 1.100 1.977533 1.887026 -1.006592 18 H 18 1.4430 1.100 1.615300 0.303126 -1.697841 19 H 19 1.4430 1.100 2.649221 -0.081351 0.507640 20 H 20 1.4430 1.100 1.525309 1.025095 1.286036 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.31D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000032 -0.000004 0.000065 Rot= 1.000000 -0.000027 -0.000007 0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5713200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1360. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 955 507. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1360. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-14 for 1287 1255. Error on total polarization charges = 0.00944 SCF Done: E(RB3LYP) = -274.436462338 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.92923438D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=653394279. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 1.01D-01 1.59D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 3.83D-03 8.91D-03. 57 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 4.64D-05 9.87D-04. 57 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 2.12D-07 4.52D-05. 57 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 3.33D-10 1.54D-06. 32 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 3.83D-13 5.79D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 3.60D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 319 with 63 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 0.000704003 -0.000710264 -0.000083645 2 1 -0.000032560 0.000028431 -0.000017898 3 6 0.000126680 -0.000080878 -0.000241547 4 6 0.000109933 0.000645509 0.000066958 5 6 0.000084590 -0.000173489 0.000262033 6 6 -0.000546146 0.000115195 0.000002265 7 6 -0.000124392 0.000050657 -0.000542414 8 1 -0.000024703 0.000004898 -0.000049363 9 1 -0.000034215 -0.000005149 -0.000049235 10 6 -0.000380060 0.000128104 0.000425651 11 1 -0.000026119 0.000021619 0.000072645 12 1 -0.000071614 0.000015084 0.000032447 13 1 -0.000001679 0.000012990 0.000028014 14 1 0.000227419 -0.000092635 0.000042308 15 1 -0.000013673 -0.000013702 0.000023025 16 1 -0.000056351 -0.000041980 0.000017702 17 1 -0.000005434 0.000063508 0.000060857 18 1 0.000036436 0.000100231 -0.000017144 19 1 -0.000001142 -0.000030327 -0.000036600 20 1 0.000029028 -0.000037803 0.000003941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710264 RMS 0.000212443 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000483( 1) 3 C 1 0.000776( 2) 2 -0.002418( 20) 4 C 3 -0.001027( 3) 2 0.002714( 21) 1 0.001691( 38) 0 5 C 1 -0.000301( 4) 4 -0.004813( 22) 3 0.003150( 39) 0 6 C 1 0.000274( 5) 5 0.003449( 23) 4 0.004624( 40) 0 7 C 3 -0.000018( 6) 4 -0.002271( 24) 6 0.000409( 41) 0 8 H 7 0.000024( 7) 3 -0.000009( 25) 6 -0.000096( 42) 0 9 H 7 -0.000070( 8) 3 0.000097( 26) 6 -0.000055( 43) 0 10 C 6 0.000240( 9) 1 0.000805( 27) 2 -0.001888( 44) 0 11 H 10 0.000027( 10) 6 -0.000002( 28) 9 -0.000172( 45) 0 12 H 10 -0.000044( 11) 6 0.000119( 29) 11 -0.000066( 46) 0 13 H 10 0.000020( 12) 6 -0.000026( 30) 11 0.000039( 47) 0 14 H 1 -0.000175( 13) 5 0.000050( 31) 6 0.000319( 48) 0 15 H 5 -0.000023( 14) 1 -0.000035( 32) 4 0.000016( 49) 0 16 H 5 -0.000010( 15) 1 -0.000147( 33) 4 -0.000026( 50) 0 17 H 4 0.000044( 16) 3 -0.000093( 34) 5 -0.000118( 51) 0 18 H 4 -0.000040( 17) 3 0.000150( 35) 5 -0.000133( 52) 0 19 H 3 0.000007( 18) 4 -0.000048( 36) 7 -0.000080( 53) 0 20 H 3 -0.000026( 19) 4 0.000072( 37) 7 -0.000039( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004813249 RMS 0.001322262 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 100 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06438 NET REACTION COORDINATE UP TO THIS POINT = 2.57620 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827695 0.203748 -0.716176 2 1 0 -1.009299 0.366809 1.371590 3 6 0 1.625565 0.302931 0.471306 4 6 0 1.394444 0.980576 -0.869211 5 6 0 -0.144632 1.445730 -0.965546 6 6 0 -0.913432 -0.379150 0.582370 7 6 0 0.669128 -0.856419 0.666238 8 1 0 0.834693 -1.651183 -0.061419 9 1 0 0.707928 -1.293808 1.664653 10 6 0 -1.836006 -1.575970 0.764696 11 1 0 -2.878173 -1.256232 0.735347 12 1 0 -1.679659 -2.321414 -0.016764 13 1 0 -1.651325 -2.045355 1.730904 14 1 0 -1.077051 -0.422074 -1.572326 15 1 0 -0.322117 1.843527 -1.961940 16 1 0 -0.308336 2.193195 -0.191022 17 1 0 1.977438 1.891504 -1.002559 18 1 0 1.618192 0.309283 -1.699039 19 1 0 2.649292 -0.083173 0.505631 20 1 0 1.526916 1.022884 1.286649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.101984 0.000000 3 C 2.727349 2.785157 0.000000 4 C 2.358979 3.343034 1.519738 0.000000 5 C 1.439193 2.715497 2.550320 1.610716 0.000000 6 C 1.425953 1.090190 2.631364 3.046677 2.513421 7 C 2.296845 2.193382 1.515540 2.501647 2.936803 8 H 2.575463 3.086440 2.174359 2.809272 3.371556 9 H 3.204553 2.406741 2.194472 3.473412 3.892284 10 C 2.525286 2.196850 3.949534 4.431860 3.871066 11 H 2.905671 2.555730 4.773297 5.082635 4.203080 12 H 2.755261 3.098943 4.248518 4.591287 4.177064 13 H 3.424184 2.521872 4.223629 5.019319 4.661399 14 H 1.089414 3.048535 3.464996 2.927471 2.174000 15 H 2.120474 3.710167 3.476721 2.210277 1.087449 16 H 2.122126 2.503755 2.784196 2.197691 1.088757 17 H 3.286230 4.108756 2.195372 1.089703 2.168702 18 H 2.638090 4.041754 2.170367 1.090556 2.221953 19 H 3.696562 3.786509 1.094655 2.143920 3.508264 20 H 3.197888 2.621076 1.092176 2.160341 2.836416 6 7 8 9 10 6 C 0.000000 7 C 1.655088 0.000000 8 H 2.255764 1.090205 0.000000 9 H 2.153311 1.090710 1.767233 0.000000 10 C 1.522091 2.608283 2.796561 2.713142 0.000000 11 H 2.157054 3.570430 3.817878 3.704746 1.090507 12 H 2.172200 2.851228 2.602531 3.095757 1.091243 13 H 2.154032 2.816307 3.089996 2.476952 1.089948 14 H 2.161325 2.872101 2.729160 3.797908 2.714619 15 H 3.429790 3.896100 4.142848 4.904696 4.628106 16 H 2.753405 3.315188 4.012799 4.078666 4.177771 17 H 4.003124 3.470971 3.839563 4.344179 5.448754 18 H 3.476764 2.802520 2.671909 3.835740 4.642806 19 H 3.575821 2.131842 2.464340 2.564734 4.734284 20 H 2.901209 2.156963 3.073613 2.486100 4.282023 11 12 13 14 15 11 H 0.000000 12 H 1.771078 0.000000 13 H 1.766071 1.769563 0.000000 14 H 3.043881 2.527924 3.725072 0.000000 15 H 4.839141 4.793054 5.525151 2.419643 0.000000 16 H 4.400087 4.721502 4.843834 3.055905 1.805161 17 H 6.041980 5.665230 6.011539 3.873910 2.492121 18 H 5.347371 4.541634 5.291368 2.795582 2.487534 19 H 5.655237 4.901268 4.883314 4.279999 4.316289 20 H 4.990303 4.813039 4.439896 4.128231 3.826972 16 17 18 19 20 16 H 0.000000 17 H 2.444253 0.000000 18 H 3.087839 1.765663 0.000000 19 H 3.796674 2.573980 2.465311 0.000000 20 H 2.630835 2.489567 3.071138 1.758715 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5558106 2.1685322 1.6357162 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.7790575780 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.827695 0.203748 -0.716176 2 H 2 1.4430 1.100 -1.009299 0.366809 1.371590 3 C 3 1.9255 1.100 1.625565 0.302931 0.471306 4 C 4 1.9255 1.100 1.394444 0.980576 -0.869211 5 C 5 1.9255 1.100 -0.144632 1.445730 -0.965546 6 C 6 1.9255 1.100 -0.913432 -0.379150 0.582370 7 C 7 1.9255 1.100 0.669128 -0.856419 0.666238 8 H 8 1.4430 1.100 0.834693 -1.651183 -0.061419 9 H 9 1.4430 1.100 0.707928 -1.293808 1.664653 10 C 10 1.9255 1.100 -1.836006 -1.575970 0.764696 11 H 11 1.4430 1.100 -2.878173 -1.256232 0.735347 12 H 12 1.4430 1.100 -1.679659 -2.321414 -0.016764 13 H 13 1.4430 1.100 -1.651325 -2.045355 1.730904 14 H 14 1.4430 1.100 -1.077051 -0.422074 -1.572326 15 H 15 1.4430 1.100 -0.322117 1.843527 -1.961940 16 H 16 1.4430 1.100 -0.308336 2.193195 -0.191022 17 H 17 1.4430 1.100 1.977438 1.891504 -1.002559 18 H 18 1.4430 1.100 1.618192 0.309283 -1.699039 19 H 19 1.4430 1.100 2.649292 -0.083173 0.505631 20 H 20 1.4430 1.100 1.526916 1.022884 1.286649 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.31D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000016 0.000009 0.000078 Rot= 1.000000 -0.000031 -0.000016 0.000016 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5713200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1365. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 1243 401. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1365. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-14 for 1286 1254. Error on total polarization charges = 0.00944 SCF Done: E(RB3LYP) = -274.436495829 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.92957673D+02 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 0.000469645 -0.000561274 -0.000040173 2 1 -0.000017894 0.000019531 -0.000010676 3 6 0.000107486 -0.000051811 -0.000169179 4 6 0.000161715 0.000598300 0.000103888 5 6 0.000129127 -0.000222463 0.000132008 6 6 -0.000456858 0.000080076 0.000013626 7 6 -0.000077462 0.000026866 -0.000522990 8 1 -0.000017353 0.000008306 -0.000052994 9 1 -0.000026612 -0.000012800 -0.000050333 10 6 -0.000339593 0.000108502 0.000399320 11 1 -0.000024594 0.000020191 0.000068821 12 1 -0.000065214 0.000010225 0.000029206 13 1 -0.000000618 0.000010175 0.000027464 14 1 0.000143871 -0.000077739 0.000020548 15 1 -0.000005514 -0.000024180 0.000010568 16 1 -0.000046314 -0.000031602 0.000004596 17 1 -0.000002427 0.000063243 0.000063488 18 1 0.000048015 0.000093562 -0.000011793 19 1 0.000000458 -0.000023839 -0.000025144 20 1 0.000020136 -0.000033268 0.000009750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598300 RMS 0.000178559 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000490( 1) 3 C 1 0.000844( 2) 2 -0.002191( 20) 4 C 3 -0.000923( 3) 2 0.002811( 21) 1 0.001529( 38) 0 5 C 1 -0.000260( 4) 4 -0.004430( 22) 3 0.002987( 39) 0 6 C 1 0.000310( 5) 5 0.003039( 23) 4 0.003968( 40) 0 7 C 3 -0.000033( 6) 4 -0.002165( 24) 6 0.000612( 41) 0 8 H 7 0.000025( 7) 3 -0.000027( 25) 6 -0.000094( 42) 0 9 H 7 -0.000066( 8) 3 0.000096( 26) 6 -0.000071( 43) 0 10 C 6 0.000226( 9) 1 0.000794( 27) 2 -0.001709( 44) 0 11 H 10 0.000026( 10) 6 -0.000001( 28) 9 -0.000161( 45) 0 12 H 10 -0.000037( 11) 6 0.000112( 29) 11 -0.000057( 46) 0 13 H 10 0.000020( 12) 6 -0.000024( 30) 11 0.000034( 47) 0 14 H 1 -0.000102( 13) 5 0.000052( 31) 6 0.000230( 48) 0 15 H 5 -0.000017( 14) 1 -0.000039( 32) 4 -0.000017( 49) 0 16 H 5 -0.000012( 15) 1 -0.000108( 33) 4 -0.000036( 50) 0 17 H 4 0.000045( 16) 3 -0.000100( 34) 5 -0.000115( 51) 0 18 H 4 -0.000037( 17) 3 0.000127( 35) 5 -0.000150( 52) 0 19 H 3 0.000007( 18) 4 -0.000031( 36) 7 -0.000059( 53) 0 20 H 3 -0.000017( 19) 4 0.000070( 37) 7 -0.000023( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004430409 RMS 0.001212918 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 100 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06436 NET REACTION COORDINATE UP TO THIS POINT = 2.64056 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825235 0.200561 -0.716304 2 1 0 -1.010124 0.368024 1.371053 3 6 0 1.626162 0.302667 0.470426 4 6 0 1.395584 0.984278 -0.868431 5 6 0 -0.143729 1.444207 -0.965012 6 6 0 -0.916104 -0.378707 0.582507 7 6 0 0.668735 -0.856340 0.662889 8 1 0 0.833447 -1.650327 -0.065750 9 1 0 0.706170 -1.295194 1.660739 10 6 0 -1.838061 -1.575309 0.767205 11 1 0 -2.880055 -1.254712 0.740501 12 1 0 -1.684394 -2.320807 -0.014700 13 1 0 -1.651274 -2.044665 1.733019 14 1 0 -1.068312 -0.428185 -1.572102 15 1 0 -0.322247 1.841394 -1.961557 16 1 0 -0.311604 2.191258 -0.190949 17 1 0 1.977480 1.896502 -0.997682 18 1 0 1.622184 0.315967 -1.699936 19 1 0 2.649381 -0.084770 0.504133 20 1 0 1.528076 1.020535 1.287660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.102210 0.000000 3 C 2.725454 2.786648 0.000000 4 C 2.359956 3.344023 1.519967 0.000000 5 C 1.439778 2.714040 2.548747 1.609455 0.000000 6 C 1.425033 1.090070 2.634378 3.050713 2.512845 7 C 2.291541 2.195252 1.515587 2.502224 2.933032 8 H 2.569092 3.088187 2.174871 2.810950 3.367445 9 H 3.198878 2.407463 2.194627 3.473901 3.888601 10 C 2.525932 2.196965 3.951672 4.436581 3.871539 11 H 2.909018 2.554899 4.775391 5.087516 4.204809 12 H 2.754578 3.099155 4.251793 4.597685 4.177568 13 H 3.423823 2.522531 4.224417 5.022488 4.660933 14 H 1.089402 3.049507 3.459227 2.925916 2.174687 15 H 2.120374 3.708138 3.475417 2.209189 1.087533 16 H 2.121954 2.500392 2.785521 2.197787 1.088780 17 H 3.287948 4.107667 2.195240 1.089707 2.169140 18 H 2.640210 4.045087 2.170407 1.090591 2.220695 19 H 3.693757 3.787948 1.094633 2.144483 3.506797 20 H 3.197859 2.622058 1.092167 2.160463 2.837069 6 7 8 9 10 6 C 0.000000 7 C 1.657199 0.000000 8 H 2.257915 1.090165 0.000000 9 H 2.152743 1.090733 1.767224 0.000000 10 C 1.521833 2.609948 2.799356 2.711084 0.000000 11 H 2.156259 3.571923 3.820556 3.702632 1.090526 12 H 2.172252 2.853245 2.606084 3.094151 1.091217 13 H 2.153966 2.817755 3.092719 2.474768 1.089945 14 H 2.160544 2.862836 2.716507 3.788370 2.716756 15 H 3.428378 3.891983 4.137854 4.900700 4.627926 16 H 2.751067 3.313299 4.010560 4.076758 4.175543 17 H 4.005796 3.471087 3.841524 4.344002 5.452216 18 H 3.483536 2.804694 2.675628 3.837845 4.651560 19 H 3.578439 2.131544 2.464418 2.564943 4.735826 20 H 2.903297 2.156726 3.073716 2.485422 4.282541 11 12 13 14 15 11 H 0.000000 12 H 1.771014 0.000000 13 H 1.766075 1.769710 0.000000 14 H 3.051834 2.527266 3.725141 0.000000 15 H 4.840390 4.792663 5.524280 2.420595 0.000000 16 H 4.397641 4.719570 4.841426 3.056415 1.804875 17 H 6.045418 5.671091 6.013101 3.874400 2.494161 18 H 5.356577 4.552588 5.298424 2.794436 2.485193 19 H 5.656792 4.904147 4.883338 4.271993 4.315126 20 H 4.990766 4.814631 4.438701 4.125319 3.828174 16 17 18 19 20 16 H 0.000000 17 H 2.444914 0.000000 18 H 3.087603 1.765641 0.000000 19 H 3.798799 2.575333 2.464477 0.000000 20 H 2.634634 2.488387 3.070994 1.758675 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5650418 2.1653154 1.6351522 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.7785323044 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.825235 0.200561 -0.716304 2 H 2 1.4430 1.100 -1.010124 0.368024 1.371053 3 C 3 1.9255 1.100 1.626162 0.302667 0.470426 4 C 4 1.9255 1.100 1.395584 0.984278 -0.868431 5 C 5 1.9255 1.100 -0.143729 1.444207 -0.965012 6 C 6 1.9255 1.100 -0.916104 -0.378707 0.582507 7 C 7 1.9255 1.100 0.668735 -0.856340 0.662889 8 H 8 1.4430 1.100 0.833447 -1.650327 -0.065750 9 H 9 1.4430 1.100 0.706170 -1.295194 1.660739 10 C 10 1.9255 1.100 -1.838061 -1.575309 0.767205 11 H 11 1.4430 1.100 -2.880055 -1.254712 0.740501 12 H 12 1.4430 1.100 -1.684394 -2.320807 -0.014700 13 H 13 1.4430 1.100 -1.651274 -2.044665 1.733019 14 H 14 1.4430 1.100 -1.068312 -0.428185 -1.572102 15 H 15 1.4430 1.100 -0.322247 1.841394 -1.961557 16 H 16 1.4430 1.100 -0.311604 2.191258 -0.190949 17 H 17 1.4430 1.100 1.977480 1.896502 -0.997682 18 H 18 1.4430 1.100 1.622184 0.315967 -1.699936 19 H 19 1.4430 1.100 2.649381 -0.084770 0.504133 20 H 20 1.4430 1.100 1.528076 1.020535 1.287660 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.31D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000005 0.000019 0.000083 Rot= 1.000000 -0.000034 -0.000025 0.000026 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5729772. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1367. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1049 222. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1367. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-14 for 1274 1257. Error on total polarization charges = 0.00943 SCF Done: E(RB3LYP) = -274.436524128 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.92957355D+02 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 0.000311402 -0.000463766 -0.000021031 2 1 -0.000008332 0.000013647 -0.000007446 3 6 0.000083577 -0.000028915 -0.000105787 4 6 0.000187960 0.000538581 0.000127257 5 6 0.000152149 -0.000231447 0.000040843 6 6 -0.000384707 0.000056770 0.000015031 7 6 -0.000044655 0.000004417 -0.000515297 8 1 -0.000010605 0.000011529 -0.000055982 9 1 -0.000021955 -0.000019309 -0.000053736 10 6 -0.000294950 0.000098992 0.000378345 11 1 -0.000018275 0.000018613 0.000064579 12 1 -0.000060233 0.000010859 0.000030073 13 1 -0.000000075 0.000009115 0.000024447 14 1 0.000089479 -0.000052435 0.000028836 15 1 -0.000001777 -0.000030186 0.000001088 16 1 -0.000035034 -0.000030007 -0.000012165 17 1 -0.000005532 0.000051934 0.000063860 18 1 0.000051594 0.000089471 0.000000824 19 1 0.000000011 -0.000016312 -0.000014458 20 1 0.000009960 -0.000031550 0.000010720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538581 RMS 0.000156096 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000485( 1) 3 C 1 0.000830( 2) 2 -0.001958( 20) 4 C 3 -0.000825( 3) 2 0.002812( 21) 1 0.001371( 38) 0 5 C 1 -0.000215( 4) 4 -0.003996( 22) 3 0.002812( 39) 0 6 C 1 0.000324( 5) 5 0.002633( 23) 4 0.003394( 40) 0 7 C 3 -0.000041( 6) 4 -0.002114( 24) 6 0.000791( 41) 0 8 H 7 0.000026( 7) 3 -0.000043( 25) 6 -0.000092( 42) 0 9 H 7 -0.000065( 8) 3 0.000098( 26) 6 -0.000083( 43) 0 10 C 6 0.000195( 9) 1 0.000795( 27) 2 -0.001556( 44) 0 11 H 10 0.000019( 10) 6 -0.000004( 28) 9 -0.000149( 45) 0 12 H 10 -0.000037( 11) 6 0.000104( 29) 11 -0.000051( 46) 0 13 H 10 0.000018( 12) 6 -0.000022( 30) 11 0.000030( 47) 0 14 H 1 -0.000072( 13) 5 0.000059( 31) 6 0.000134( 48) 0 15 H 5 -0.000011( 14) 1 -0.000043( 32) 4 -0.000036( 49) 0 16 H 5 -0.000024( 15) 1 -0.000074( 33) 4 -0.000042( 50) 0 17 H 4 0.000034( 16) 3 -0.000102( 34) 5 -0.000108( 51) 0 18 H 4 -0.000043( 17) 3 0.000102( 35) 5 -0.000154( 52) 0 19 H 3 0.000005( 18) 4 -0.000016( 36) 7 -0.000039( 53) 0 20 H 3 -0.000014( 19) 4 0.000065( 37) 7 -0.000005( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003996005 RMS 0.001106163 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 100 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06438 NET REACTION COORDINATE UP TO THIS POINT = 2.70494 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823397 0.197601 -0.716332 2 1 0 -1.010299 0.369024 1.370756 3 6 0 1.626647 0.302509 0.469835 4 6 0 1.396976 0.988047 -0.867400 5 6 0 -0.142589 1.442418 -0.964967 6 6 0 -0.918637 -0.378331 0.582676 7 6 0 0.668479 -0.856409 0.659148 8 1 0 0.832464 -1.649127 -0.070984 9 1 0 0.704581 -1.297374 1.656138 10 6 0 -1.840086 -1.574598 0.769918 11 1 0 -2.881877 -1.253053 0.746020 12 1 0 -1.689306 -2.320174 -0.012436 13 1 0 -1.651113 -2.043956 1.735299 14 1 0 -1.062087 -0.433516 -1.571557 15 1 0 -0.322078 1.838589 -1.961829 16 1 0 -0.314599 2.189487 -0.191776 17 1 0 1.977637 1.901655 -0.992294 18 1 0 1.626920 0.322749 -1.700430 19 1 0 2.649452 -0.085986 0.503292 20 1 0 1.528554 1.018138 1.289012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.102441 0.000000 3 C 2.724099 2.787394 0.000000 4 C 2.361712 3.344773 1.520167 0.000000 5 C 1.440447 2.713061 2.547203 1.608177 0.000000 6 C 1.424145 1.089960 2.637185 3.054794 2.512483 7 C 2.286608 2.196899 1.515591 2.502613 2.929195 8 H 2.562958 3.089874 2.175338 2.812052 3.362675 9 H 3.193475 2.408140 2.194800 3.474306 3.885145 10 C 2.526516 2.197094 3.953710 4.441456 3.872171 11 H 2.912080 2.554258 4.777325 5.092566 4.206749 12 H 2.753990 3.099365 4.255185 4.604392 4.178127 13 H 3.423476 2.523095 4.225045 5.025726 4.660674 14 H 1.089353 3.050239 3.455185 2.926375 2.175444 15 H 2.120241 3.706668 3.474199 2.208244 1.087612 16 H 2.121708 2.497917 2.786906 2.197593 1.088818 17 H 3.290251 4.106182 2.195059 1.089700 2.169563 18 H 2.643514 4.048363 2.170360 1.090612 2.219397 19 H 3.691692 3.788576 1.094614 2.145003 3.505324 20 H 3.197868 2.621794 1.092153 2.160632 2.837808 6 7 8 9 10 6 C 0.000000 7 C 1.659319 0.000000 8 H 2.260209 1.090131 0.000000 9 H 2.152161 1.090753 1.767211 0.000000 10 C 1.521573 2.611698 2.802712 2.708796 0.000000 11 H 2.155489 3.573499 3.823702 3.700400 1.090545 12 H 2.172290 2.855308 2.610183 3.092080 1.091191 13 H 2.153920 2.819375 3.096239 2.472437 1.089940 14 H 2.159709 2.854775 2.705319 3.779601 2.718429 15 H 3.427115 3.887638 4.131879 4.896731 4.627810 16 H 2.749241 3.311796 4.008154 4.075747 4.173763 17 H 4.008400 3.471033 3.842953 4.343806 5.455707 18 H 3.490550 2.806533 2.678535 3.839538 4.660759 19 H 3.580925 2.131220 2.464680 2.564964 4.737406 20 H 2.904785 2.156475 3.073830 2.485017 4.282461 11 12 13 14 15 11 H 0.000000 12 H 1.770940 0.000000 13 H 1.766063 1.769840 0.000000 14 H 3.058503 2.526606 3.725019 0.000000 15 H 4.841824 4.792155 5.523517 2.421236 0.000000 16 H 4.395618 4.717947 4.839621 3.056580 1.804514 17 H 6.048867 5.677185 6.014602 3.876660 2.496530 18 H 5.366331 4.564177 5.305753 2.796301 2.482880 19 H 5.658318 4.907381 4.883272 4.266298 4.314023 20 H 4.990495 4.815882 4.436876 4.123297 3.829614 16 17 18 19 20 16 H 0.000000 17 H 2.445000 0.000000 18 H 3.087109 1.765617 0.000000 19 H 3.800855 2.576593 2.463539 0.000000 20 H 2.638561 2.487295 3.070832 1.758653 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5739319 2.1620592 1.6344414 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.7705873552 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.823397 0.197601 -0.716332 2 H 2 1.4430 1.100 -1.010299 0.369024 1.370756 3 C 3 1.9255 1.100 1.626647 0.302509 0.469835 4 C 4 1.9255 1.100 1.396976 0.988047 -0.867400 5 C 5 1.9255 1.100 -0.142589 1.442418 -0.964967 6 C 6 1.9255 1.100 -0.918637 -0.378331 0.582676 7 C 7 1.9255 1.100 0.668479 -0.856409 0.659148 8 H 8 1.4430 1.100 0.832464 -1.649127 -0.070984 9 H 9 1.4430 1.100 0.704581 -1.297374 1.656138 10 C 10 1.9255 1.100 -1.840086 -1.574598 0.769918 11 H 11 1.4430 1.100 -2.881877 -1.253053 0.746020 12 H 12 1.4430 1.100 -1.689306 -2.320174 -0.012436 13 H 13 1.4430 1.100 -1.651113 -2.043956 1.735299 14 H 14 1.4430 1.100 -1.062087 -0.433516 -1.571557 15 H 15 1.4430 1.100 -0.322078 1.838589 -1.961829 16 H 16 1.4430 1.100 -0.314599 2.189487 -0.191776 17 H 17 1.4430 1.100 1.977637 1.901655 -0.992294 18 H 18 1.4430 1.100 1.626920 0.322749 -1.700430 19 H 19 1.4430 1.100 2.649452 -0.085986 0.503292 20 H 20 1.4430 1.100 1.528554 1.018138 1.289012 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.31D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000007 0.000026 0.000084 Rot= 1.000000 -0.000033 -0.000033 0.000037 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5721483. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 413. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1368 1333. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 413. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-14 for 1271 1254. Error on total polarization charges = 0.00943 SCF Done: E(RB3LYP) = -274.436549026 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.92924209D+02 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 0.000215922 -0.000379247 0.000000550 2 1 0.000000095 0.000008566 -0.000004267 3 6 0.000054848 -0.000013278 -0.000057690 4 6 0.000194101 0.000475784 0.000139499 5 6 0.000157566 -0.000224117 -0.000017324 6 6 -0.000322197 0.000047170 0.000025957 7 6 -0.000023756 -0.000016445 -0.000506348 8 1 -0.000007272 0.000015680 -0.000058948 9 1 -0.000018138 -0.000025087 -0.000057216 10 6 -0.000257185 0.000096573 0.000359419 11 1 -0.000014062 0.000017705 0.000060979 12 1 -0.000054952 0.000010454 0.000029714 13 1 0.000001262 0.000008905 0.000022667 14 1 0.000053369 -0.000049784 0.000013333 15 1 0.000002415 -0.000033383 -0.000005022 16 1 -0.000027774 -0.000025493 -0.000021211 17 1 -0.000007475 0.000043851 0.000060964 18 1 0.000051800 0.000081647 0.000008463 19 1 0.000000473 -0.000010718 -0.000005633 20 1 0.000000958 -0.000028783 0.000012114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506348 RMS 0.000139410 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000472( 1) 3 C 1 0.000776( 2) 2 -0.001804( 20) 4 C 3 -0.000742( 3) 2 0.002760( 21) 1 0.001216( 38) 0 5 C 1 -0.000176( 4) 4 -0.003566( 22) 3 0.002688( 39) 0 6 C 1 0.000336( 5) 5 0.002263( 23) 4 0.003004( 40) 0 7 C 3 -0.000040( 6) 4 -0.002085( 24) 6 0.000926( 41) 0 8 H 7 0.000025( 7) 3 -0.000056( 25) 6 -0.000095( 42) 0 9 H 7 -0.000064( 8) 3 0.000101( 26) 6 -0.000094( 43) 0 10 C 6 0.000164( 9) 1 0.000792( 27) 2 -0.001432( 44) 0 11 H 10 0.000015( 10) 6 -0.000006( 28) 9 -0.000139( 45) 0 12 H 10 -0.000036( 11) 6 0.000096( 29) 11 -0.000044( 46) 0 13 H 10 0.000017( 12) 6 -0.000023( 30) 11 0.000026( 47) 0 14 H 1 -0.000036( 13) 5 0.000057( 31) 6 0.000106( 48) 0 15 H 5 -0.000007( 14) 1 -0.000042( 32) 4 -0.000049( 49) 0 16 H 5 -0.000028( 15) 1 -0.000050( 33) 4 -0.000047( 50) 0 17 H 4 0.000026( 16) 3 -0.000097( 34) 5 -0.000101( 51) 0 18 H 4 -0.000044( 17) 3 0.000080( 35) 5 -0.000149( 52) 0 19 H 3 0.000004( 18) 4 -0.000003( 36) 7 -0.000022( 53) 0 20 H 3 -0.000011( 19) 4 0.000060( 37) 7 0.000011( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003566367 RMS 0.001018566 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 100 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06440 NET REACTION COORDINATE UP TO THIS POINT = 2.76934 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.821987 0.194861 -0.716300 2 1 0 -1.009902 0.369868 1.370670 3 6 0 1.626976 0.302440 0.469516 4 6 0 1.398493 0.991721 -0.866188 5 6 0 -0.141327 1.440508 -0.965295 6 6 0 -0.920975 -0.377982 0.582889 7 6 0 0.668317 -0.856629 0.655106 8 1 0 0.831682 -1.647602 -0.077015 9 1 0 0.703169 -1.300320 1.650952 10 6 0 -1.842031 -1.573812 0.772768 11 1 0 -2.883592 -1.251264 0.751752 12 1 0 -1.694246 -2.319501 -0.010015 13 1 0 -1.650837 -2.043182 1.737701 14 1 0 -1.057585 -0.438289 -1.570846 15 1 0 -0.321643 1.835343 -1.962616 16 1 0 -0.317356 2.187938 -0.193290 17 1 0 1.977851 1.906727 -0.986712 18 1 0 1.632036 0.329329 -1.700545 19 1 0 2.649477 -0.086803 0.503090 20 1 0 1.528313 1.015758 1.290619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.102708 0.000000 3 C 2.723078 2.787427 0.000000 4 C 2.363892 3.345235 1.520335 0.000000 5 C 1.441157 2.712457 2.545737 1.606946 0.000000 6 C 1.423320 1.089856 2.639674 3.058732 2.512295 7 C 2.281972 2.198351 1.515556 2.502777 2.925417 8 H 2.556946 3.091505 2.175741 2.812489 3.357411 9 H 3.188346 2.408879 2.195006 3.474611 3.882017 10 C 2.527057 2.197229 3.955539 4.446249 3.872903 11 H 2.914905 2.553790 4.779004 5.097545 4.208789 12 H 2.753487 3.099567 4.258525 4.611101 4.178730 13 H 3.423149 2.523553 4.225434 5.028846 4.660569 14 H 1.089327 3.050886 3.452335 2.928103 2.176258 15 H 2.120101 3.705686 3.473064 2.207423 1.087684 16 H 2.121450 2.496191 2.788340 2.197240 1.088867 17 H 3.292825 4.104369 2.194869 1.089686 2.169961 18 H 2.647461 4.051400 2.170234 1.090623 2.218136 19 H 3.690164 3.788443 1.094599 2.145483 3.503915 20 H 3.197735 2.620328 1.092139 2.160844 2.838531 6 7 8 9 10 6 C 0.000000 7 C 1.661375 0.000000 8 H 2.262567 1.090104 0.000000 9 H 2.151583 1.090772 1.767198 0.000000 10 C 1.521318 2.613435 2.806477 2.706297 0.000000 11 H 2.154763 3.575072 3.827166 3.698083 1.090564 12 H 2.172321 2.857286 2.614622 3.089520 1.091165 13 H 2.153876 2.821063 3.100416 2.469962 1.089935 14 H 2.158905 2.847562 2.695050 3.771383 2.719797 15 H 3.426018 3.883195 4.125112 4.892902 4.627769 16 H 2.747864 3.310698 4.005643 4.075616 4.172369 17 H 4.010826 3.470818 3.843761 4.343643 5.459067 18 H 3.497460 2.807908 2.680424 3.840714 4.669943 19 H 3.583194 2.130900 2.465156 2.564825 4.738941 20 H 2.905581 2.156224 3.073956 2.484939 4.281736 11 12 13 14 15 11 H 0.000000 12 H 1.770865 0.000000 13 H 1.766044 1.769956 0.000000 14 H 3.064261 2.525963 3.724797 0.000000 15 H 4.843400 4.791599 5.522867 2.421672 0.000000 16 H 4.393949 4.716611 4.838313 3.056578 1.804122 17 H 6.052172 5.683241 6.015944 3.879971 2.499031 18 H 5.376145 4.575844 5.312966 2.800022 2.480649 19 H 5.659740 4.910819 4.883072 4.262283 4.312992 20 H 4.989456 4.816688 4.434410 4.121784 3.831135 16 17 18 19 20 16 H 0.000000 17 H 2.444703 0.000000 18 H 3.086483 1.765596 0.000000 19 H 3.802827 2.577742 2.462592 0.000000 20 H 2.642439 2.486392 3.070669 1.758651 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5823954 2.1589066 1.6336998 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.7598444560 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.821987 0.194861 -0.716300 2 H 2 1.4430 1.100 -1.009902 0.369868 1.370670 3 C 3 1.9255 1.100 1.626976 0.302440 0.469516 4 C 4 1.9255 1.100 1.398493 0.991721 -0.866188 5 C 5 1.9255 1.100 -0.141327 1.440508 -0.965295 6 C 6 1.9255 1.100 -0.920975 -0.377982 0.582889 7 C 7 1.9255 1.100 0.668317 -0.856629 0.655106 8 H 8 1.4430 1.100 0.831682 -1.647602 -0.077015 9 H 9 1.4430 1.100 0.703169 -1.300320 1.650952 10 C 10 1.9255 1.100 -1.842031 -1.573812 0.772768 11 H 11 1.4430 1.100 -2.883592 -1.251264 0.751752 12 H 12 1.4430 1.100 -1.694246 -2.319501 -0.010015 13 H 13 1.4430 1.100 -1.650837 -2.043182 1.737701 14 H 14 1.4430 1.100 -1.057585 -0.438289 -1.570846 15 H 15 1.4430 1.100 -0.321643 1.835343 -1.962616 16 H 16 1.4430 1.100 -0.317356 2.187938 -0.193290 17 H 17 1.4430 1.100 1.977851 1.906727 -0.986712 18 H 18 1.4430 1.100 1.632036 0.329329 -1.700545 19 H 19 1.4430 1.100 2.649477 -0.086803 0.503090 20 H 20 1.4430 1.100 1.528313 1.015758 1.290619 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.31D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000014 0.000028 0.000079 Rot= 1.000000 -0.000029 -0.000038 0.000046 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5738067. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1381. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1375 921. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1381. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-14 for 1289 1256. Error on total polarization charges = 0.00942 SCF Done: E(RB3LYP) = -274.436571611 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.92870628D+02 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 0.000161009 -0.000321337 0.000008558 2 1 0.000005636 0.000005607 -0.000002766 3 6 0.000029893 -0.000004331 -0.000023711 4 6 0.000186655 0.000419659 0.000144276 5 6 0.000153127 -0.000211776 -0.000052198 6 6 -0.000270263 0.000042197 0.000032043 7 6 -0.000012203 -0.000033275 -0.000492887 8 1 -0.000005361 0.000018766 -0.000059886 9 1 -0.000015080 -0.000028951 -0.000060524 10 6 -0.000225939 0.000098186 0.000342235 11 1 -0.000011211 0.000017413 0.000057634 12 1 -0.000050301 0.000010260 0.000029014 13 1 0.000002208 0.000009252 0.000021605 14 1 0.000033377 -0.000043821 0.000008058 15 1 0.000005237 -0.000034252 -0.000008351 16 1 -0.000023673 -0.000021984 -0.000025987 17 1 -0.000007825 0.000038127 0.000056954 18 1 0.000049757 0.000073357 0.000012437 19 1 0.000000674 -0.000006657 0.000000817 20 1 -0.000005718 -0.000026440 0.000012679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492887 RMS 0.000126999 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000453( 1) 3 C 1 0.000704( 2) 2 -0.001676( 20) 4 C 3 -0.000671( 3) 2 0.002661( 21) 1 0.001076( 38) 0 5 C 1 -0.000147( 4) 4 -0.003197( 22) 3 0.002564( 39) 0 6 C 1 0.000336( 5) 5 0.001962( 23) 4 0.002704( 40) 0 7 C 3 -0.000036( 6) 4 -0.002044( 24) 6 0.001007( 41) 0 8 H 7 0.000024( 7) 3 -0.000063( 25) 6 -0.000096( 42) 0 9 H 7 -0.000064( 8) 3 0.000103( 26) 6 -0.000101( 43) 0 10 C 6 0.000135( 9) 1 0.000780( 27) 2 -0.001336( 44) 0 11 H 10 0.000013( 10) 6 -0.000008( 28) 9 -0.000129( 45) 0 12 H 10 -0.000035( 11) 6 0.000089( 29) 11 -0.000039( 46) 0 13 H 10 0.000016( 12) 6 -0.000025( 30) 11 0.000025( 47) 0 14 H 1 -0.000020( 13) 5 0.000054( 31) 6 0.000082( 48) 0 15 H 5 -0.000005( 14) 1 -0.000040( 32) 4 -0.000056( 49) 0 16 H 5 -0.000029( 15) 1 -0.000036( 33) 4 -0.000049( 50) 0 17 H 4 0.000022( 16) 3 -0.000091( 34) 5 -0.000092( 51) 0 18 H 4 -0.000042( 17) 3 0.000064( 35) 5 -0.000140( 52) 0 19 H 3 0.000003( 18) 4 0.000006( 36) 7 -0.000010( 53) 0 20 H 3 -0.000008( 19) 4 0.000054( 37) 7 0.000023( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003197228 RMS 0.000943170 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 100 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06442 NET REACTION COORDINATE UP TO THIS POINT = 2.83376 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820839 0.192298 -0.716238 2 1 0 -1.009053 0.370619 1.370717 3 6 0 1.627155 0.302424 0.469412 4 6 0 1.400047 0.995252 -0.864853 5 6 0 -0.140018 1.438558 -0.965884 6 6 0 -0.923109 -0.377642 0.583134 7 6 0 0.668218 -0.856985 0.650854 8 1 0 0.831049 -1.645831 -0.083647 9 1 0 0.701907 -1.303892 1.645319 10 6 0 -1.843889 -1.572935 0.775714 11 1 0 -2.885194 -1.249327 0.757601 12 1 0 -1.699168 -2.318780 -0.007459 13 1 0 -1.650482 -2.042302 1.740201 14 1 0 -1.054214 -0.442654 -1.570034 15 1 0 -0.321016 1.831840 -1.963765 16 1 0 -0.319946 2.186579 -0.195273 17 1 0 1.978078 1.911630 -0.981090 18 1 0 1.637305 0.335627 -1.700361 19 1 0 2.649451 -0.087287 0.503402 20 1 0 1.527464 1.013405 1.292398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.102999 0.000000 3 C 2.722236 2.786862 0.000000 4 C 2.366254 3.345401 1.520477 0.000000 5 C 1.441875 2.712088 2.544361 1.605779 0.000000 6 C 1.422554 1.089756 2.641831 3.062443 2.512224 7 C 2.277549 2.199648 1.515491 2.502743 2.921747 8 H 2.551004 3.093093 2.176088 2.812358 3.351830 9 H 3.183440 2.409726 2.195244 3.474828 3.879207 10 C 2.527568 2.197358 3.957138 4.450861 3.873684 11 H 2.917542 2.553438 4.780407 5.102332 4.210834 12 H 2.753061 3.099757 4.261754 4.617690 4.179368 13 H 3.422841 2.523913 4.225583 5.031776 4.660556 14 H 1.089309 3.051470 3.450250 2.930572 2.177088 15 H 2.119963 3.705042 3.472007 2.206705 1.087749 16 H 2.121192 2.494976 2.789811 2.196810 1.088922 17 H 3.295480 4.102276 2.194686 1.089670 2.170336 18 H 2.651700 4.054128 2.170050 1.090628 2.216932 19 H 3.688984 3.787686 1.094586 2.145932 3.502590 20 H 3.197400 2.617867 1.092126 2.161088 2.839205 6 7 8 9 10 6 C 0.000000 7 C 1.663333 0.000000 8 H 2.264944 1.090085 0.000000 9 H 2.151012 1.090789 1.767180 0.000000 10 C 1.521068 2.615120 2.810535 2.703640 0.000000 11 H 2.154078 3.576600 3.830845 3.695716 1.090581 12 H 2.172345 2.859150 2.619286 3.086556 1.091141 13 H 2.153827 2.822768 3.105094 2.467384 1.089930 14 H 2.158135 2.840913 2.685367 3.763534 2.720966 15 H 3.425058 3.878737 4.117802 4.889241 4.627783 16 H 2.746808 3.309937 4.003075 4.076193 4.171230 17 H 4.013035 3.470476 3.844035 4.343527 5.462233 18 H 3.504115 2.808855 2.681415 3.841428 4.678917 19 H 3.585226 2.130601 2.465821 2.564573 4.740401 20 H 2.905749 2.155978 3.074091 2.485149 4.280437 11 12 13 14 15 11 H 0.000000 12 H 1.770792 0.000000 13 H 1.766020 1.770064 0.000000 14 H 3.069380 2.525363 3.724522 0.000000 15 H 4.845042 4.791042 5.522302 2.421967 0.000000 16 H 4.392485 4.715484 4.837336 3.056466 1.803720 17 H 6.055256 5.689153 6.017097 3.883852 2.501570 18 H 5.385783 4.587357 5.319921 2.804814 2.478519 19 H 5.661030 4.914370 4.882743 4.259408 4.312034 20 H 4.987737 4.817078 4.431390 4.120521 3.832664 16 17 18 19 20 16 H 0.000000 17 H 2.444181 0.000000 18 H 3.085797 1.765577 0.000000 19 H 3.804725 2.578784 2.461680 0.000000 20 H 2.646210 2.485681 3.070514 1.758662 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5904661 2.1559185 1.6329891 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.7494931111 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.820839 0.192298 -0.716238 2 H 2 1.4430 1.100 -1.009053 0.370619 1.370717 3 C 3 1.9255 1.100 1.627155 0.302424 0.469412 4 C 4 1.9255 1.100 1.400047 0.995252 -0.864853 5 C 5 1.9255 1.100 -0.140018 1.438558 -0.965884 6 C 6 1.9255 1.100 -0.923109 -0.377642 0.583134 7 C 7 1.9255 1.100 0.668218 -0.856985 0.650854 8 H 8 1.4430 1.100 0.831049 -1.645831 -0.083647 9 H 9 1.4430 1.100 0.701907 -1.303892 1.645319 10 C 10 1.9255 1.100 -1.843889 -1.572935 0.775714 11 H 11 1.4430 1.100 -2.885194 -1.249327 0.757601 12 H 12 1.4430 1.100 -1.699168 -2.318780 -0.007459 13 H 13 1.4430 1.100 -1.650482 -2.042302 1.740201 14 H 14 1.4430 1.100 -1.054214 -0.442654 -1.570034 15 H 15 1.4430 1.100 -0.321016 1.831840 -1.963765 16 H 16 1.4430 1.100 -0.319946 2.186579 -0.195273 17 H 17 1.4430 1.100 1.978078 1.911630 -0.981090 18 H 18 1.4430 1.100 1.637305 0.335627 -1.700361 19 H 19 1.4430 1.100 2.649451 -0.087287 0.503402 20 H 20 1.4430 1.100 1.527464 1.013405 1.292398 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.31D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000019 0.000029 0.000075 Rot= 1.000000 -0.000026 -0.000044 0.000056 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5729772. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1363. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 943 489. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1363. Iteration 1 A^-1*A deviation from orthogonality is 6.89D-14 for 1272 1255. Error on total polarization charges = 0.00942 SCF Done: E(RB3LYP) = -274.436592455 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.92800469D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=653394279. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 1.00D-01 1.57D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 3.89D-03 9.30D-03. 57 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 4.82D-05 9.83D-04. 57 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 2.17D-07 4.57D-05. 57 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 3.32D-10 1.50D-06. 33 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 3.89D-13 6.42D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 3.82D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 320 with 63 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 0.000127113 -0.000280673 0.000010444 2 1 0.000009041 0.000003857 -0.000002162 3 6 0.000011873 -0.000000604 -0.000001772 4 6 0.000173893 0.000373241 0.000144273 5 6 0.000144513 -0.000197780 -0.000071193 6 6 -0.000228241 0.000038699 0.000034115 7 6 -0.000005399 -0.000045937 -0.000474689 8 1 -0.000004405 0.000020914 -0.000058609 9 1 -0.000012622 -0.000030803 -0.000062524 10 6 -0.000201241 0.000101242 0.000325816 11 1 -0.000009255 0.000017488 0.000054228 12 1 -0.000046111 0.000010068 0.000027960 13 1 0.000002660 0.000009719 0.000020856 14 1 0.000022251 -0.000037644 0.000006900 15 1 0.000006849 -0.000033696 -0.000009913 16 1 -0.000020961 -0.000019686 -0.000028327 17 1 -0.000007692 0.000033632 0.000052802 18 1 0.000047212 0.000066592 0.000014419 19 1 0.000000459 -0.000003849 0.000004964 20 1 -0.000009938 -0.000024779 0.000012411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474689 RMS 0.000117066 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000430( 1) 3 C 1 0.000636( 2) 2 -0.001568( 20) 4 C 3 -0.000613( 3) 2 0.002534( 21) 1 0.000956( 38) 0 5 C 1 -0.000127( 4) 4 -0.002895( 22) 3 0.002441( 39) 0 6 C 1 0.000328( 5) 5 0.001729( 23) 4 0.002471( 40) 0 7 C 3 -0.000030( 6) 4 -0.001980( 24) 6 0.001041( 41) 0 8 H 7 0.000021( 7) 3 -0.000066( 25) 6 -0.000095( 42) 0 9 H 7 -0.000064( 8) 3 0.000101( 26) 6 -0.000104( 43) 0 10 C 6 0.000109( 9) 1 0.000758( 27) 2 -0.001259( 44) 0 11 H 10 0.000011( 10) 6 -0.000011( 28) 9 -0.000119( 45) 0 12 H 10 -0.000033( 11) 6 0.000082( 29) 11 -0.000035( 46) 0 13 H 10 0.000015( 12) 6 -0.000026( 30) 11 0.000024( 47) 0 14 H 1 -0.000012( 13) 5 0.000050( 31) 6 0.000063( 48) 0 15 H 5 -0.000004( 14) 1 -0.000037( 32) 4 -0.000059( 49) 0 16 H 5 -0.000029( 15) 1 -0.000027( 33) 4 -0.000050( 50) 0 17 H 4 0.000018( 16) 3 -0.000084( 34) 5 -0.000085( 51) 0 18 H 4 -0.000040( 17) 3 0.000052( 35) 5 -0.000131( 52) 0 19 H 3 0.000002( 18) 4 0.000012( 36) 7 -0.000003( 53) 0 20 H 3 -0.000006( 19) 4 0.000050( 37) 7 0.000030( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002894656 RMS 0.000877796 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 100 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06444 NET REACTION COORDINATE UP TO THIS POINT = 2.89820 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819848 0.189862 -0.716164 2 1 0 -1.007862 0.371318 1.370841 3 6 0 1.627219 0.302427 0.469455 4 6 0 1.401590 0.998643 -0.863432 5 6 0 -0.138699 1.436605 -0.966647 6 6 0 -0.925061 -0.377305 0.583401 7 6 0 0.668160 -0.857446 0.646464 8 1 0 0.830523 -1.643890 -0.090682 9 1 0 0.700761 -1.307912 1.639363 10 6 0 -1.845674 -1.571963 0.778723 11 1 0 -2.886693 -1.247239 0.763484 12 1 0 -1.704048 -2.318013 -0.004786 13 1 0 -1.650098 -2.041296 1.742782 14 1 0 -1.051624 -0.446715 -1.569170 15 1 0 -0.320254 1.828194 -1.965155 16 1 0 -0.322423 2.185350 -0.197570 17 1 0 1.978260 1.916369 -0.975462 18 1 0 1.642637 0.341706 -1.699957 19 1 0 2.649385 -0.087544 0.504070 20 1 0 1.526176 1.011060 1.294278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.103299 0.000000 3 C 2.721489 2.785838 0.000000 4 C 2.368671 3.345291 1.520597 0.000000 5 C 1.442592 2.711850 2.543073 1.604667 0.000000 6 C 1.421836 1.089658 2.643701 3.065919 2.512226 7 C 2.273275 2.200826 1.515398 2.502553 2.918188 8 H 2.545113 3.094636 2.176380 2.811804 3.346066 9 H 3.178693 2.410666 2.195496 3.474959 3.876642 10 C 2.528049 2.197470 3.958531 4.455267 3.874475 11 H 2.920011 2.553158 4.781561 5.106879 4.212819 12 H 2.752691 3.099923 4.264850 4.624117 4.180029 13 H 3.422543 2.524186 4.225542 5.034519 4.660593 14 H 1.089297 3.052009 3.448682 2.933493 2.177925 15 H 2.119835 3.704613 3.471014 2.206058 1.087806 16 H 2.120930 2.494084 2.791314 2.196331 1.088969 17 H 3.298101 4.099907 2.194498 1.089642 2.170661 18 H 2.656076 4.056577 2.169822 1.090615 2.215785 19 H 3.688021 3.786462 1.094576 2.146358 3.501349 20 H 3.196885 2.614666 1.092110 2.161340 2.839838 6 7 8 9 10 6 C 0.000000 7 C 1.665192 0.000000 8 H 2.267311 1.090065 0.000000 9 H 2.150438 1.090794 1.767138 0.000000 10 C 1.520818 2.616752 2.814794 2.700880 0.000000 11 H 2.153420 3.578074 3.834661 3.693328 1.090596 12 H 2.172356 2.860901 2.624093 3.083283 1.091116 13 H 2.153767 2.824488 3.110145 2.464769 1.089924 14 H 2.157406 2.834677 2.676122 3.755955 2.722003 15 H 3.424201 3.874297 4.110146 4.885712 4.627833 16 H 2.745959 3.309420 4.000474 4.077268 4.170233 17 H 4.015005 3.470022 3.843901 4.343420 5.465171 18 H 3.510523 2.809495 2.681769 3.841800 4.687675 19 H 3.587048 2.130323 2.466618 2.564239 4.741781 20 H 2.905420 2.155729 3.074217 2.485563 4.278688 11 12 13 14 15 11 H 0.000000 12 H 1.770719 0.000000 13 H 1.765989 1.770163 0.000000 14 H 3.074019 2.524819 3.724230 0.000000 15 H 4.846686 4.790507 5.521796 2.422171 0.000000 16 H 4.391102 4.714481 4.836552 3.056270 1.803308 17 H 6.058062 5.694874 6.018051 3.888039 2.504083 18 H 5.395194 4.598696 5.326655 2.810294 2.476472 19 H 5.662185 4.917957 4.882326 4.257322 4.311133 20 H 4.985486 4.817119 4.427951 4.119404 3.834177 16 17 18 19 20 16 H 0.000000 17 H 2.443483 0.000000 18 H 3.085069 1.765530 0.000000 19 H 3.806572 2.579745 2.460798 0.000000 20 H 2.649885 2.485092 3.070348 1.758680 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5982126 2.1531037 1.6323308 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.7411992981 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.819848 0.189862 -0.716164 2 H 2 1.4430 1.100 -1.007862 0.371318 1.370841 3 C 3 1.9255 1.100 1.627219 0.302427 0.469455 4 C 4 1.9255 1.100 1.401590 0.998643 -0.863432 5 C 5 1.9255 1.100 -0.138699 1.436605 -0.966647 6 C 6 1.9255 1.100 -0.925061 -0.377305 0.583401 7 C 7 1.9255 1.100 0.668160 -0.857446 0.646464 8 H 8 1.4430 1.100 0.830523 -1.643890 -0.090682 9 H 9 1.4430 1.100 0.700761 -1.307912 1.639363 10 C 10 1.9255 1.100 -1.845674 -1.571963 0.778723 11 H 11 1.4430 1.100 -2.886693 -1.247239 0.763484 12 H 12 1.4430 1.100 -1.704048 -2.318013 -0.004786 13 H 13 1.4430 1.100 -1.650098 -2.041296 1.742782 14 H 14 1.4430 1.100 -1.051624 -0.446715 -1.569170 15 H 15 1.4430 1.100 -0.320254 1.828194 -1.965155 16 H 16 1.4430 1.100 -0.322423 2.185350 -0.197570 17 H 17 1.4430 1.100 1.978260 1.916369 -0.975462 18 H 18 1.4430 1.100 1.642637 0.341706 -1.699957 19 H 19 1.4430 1.100 2.649385 -0.087544 0.504070 20 H 20 1.4430 1.100 1.526176 1.011060 1.294278 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.30D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000023 0.000031 0.000070 Rot= 1.000000 -0.000023 -0.000050 0.000064 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5721483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 412. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 968 508. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 412. Iteration 1 A^-1*A deviation from orthogonality is 3.91D-14 for 1273 1255. Error on total polarization charges = 0.00941 SCF Done: E(RB3LYP) = -274.436611866 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.92713878D+02 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 0.000098963 -0.000248223 0.000007779 2 1 0.000010921 0.000004333 -0.000000522 3 6 0.000002359 0.000000129 0.000010371 4 6 0.000159483 0.000339447 0.000145353 5 6 0.000134574 -0.000192442 -0.000082983 6 6 -0.000193257 0.000035310 0.000030194 7 6 -0.000003411 -0.000053934 -0.000453959 8 1 -0.000004073 0.000019121 -0.000059159 9 1 -0.000010080 -0.000033963 -0.000056747 10 6 -0.000180760 0.000103737 0.000309822 11 1 -0.000009894 0.000017971 0.000050647 12 1 -0.000042150 0.000008588 0.000025391 13 1 0.000002943 0.000009647 0.000021385 14 1 0.000018196 -0.000032070 0.000009433 15 1 0.000006923 -0.000032018 -0.000011594 16 1 -0.000020098 -0.000013582 -0.000024277 17 1 -0.000002684 0.000035478 0.000048731 18 1 0.000045115 0.000055867 0.000009028 19 1 -0.000000914 -0.000001448 0.000006844 20 1 -0.000012155 -0.000021946 0.000014261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453959 RMS 0.000108893 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000405( 1) 3 C 1 0.000580( 2) 2 -0.001465( 20) 4 C 3 -0.000561( 3) 2 0.002399( 21) 1 0.000871( 38) 0 5 C 1 -0.000116( 4) 4 -0.002642( 22) 3 0.002305( 39) 0 6 C 1 0.000312( 5) 5 0.001549( 23) 4 0.002273( 40) 0 7 C 3 -0.000019( 6) 4 -0.001892( 24) 6 0.001043( 41) 0 8 H 7 0.000023( 7) 3 -0.000065( 25) 6 -0.000094( 42) 0 9 H 7 -0.000055( 8) 3 0.000099( 26) 6 -0.000104( 43) 0 10 C 6 0.000090( 9) 1 0.000728( 27) 2 -0.001190( 44) 0 11 H 10 0.000012( 10) 6 -0.000012( 28) 9 -0.000109( 45) 0 12 H 10 -0.000030( 11) 6 0.000075( 29) 11 -0.000031( 46) 0 13 H 10 0.000016( 12) 6 -0.000026( 30) 11 0.000024( 47) 0 14 H 1 -0.000012( 13) 5 0.000048( 31) 6 0.000050( 48) 0 15 H 5 -0.000002( 14) 1 -0.000035( 32) 4 -0.000058( 49) 0 16 H 5 -0.000022( 15) 1 -0.000022( 33) 4 -0.000048( 50) 0 17 H 4 0.000023( 16) 3 -0.000080( 34) 5 -0.000076( 51) 0 18 H 4 -0.000030( 17) 3 0.000045( 35) 5 -0.000120( 52) 0 19 H 3 -0.000000( 18) 4 0.000014( 36) 7 0.000002( 53) 0 20 H 3 -0.000003( 19) 4 0.000047( 37) 7 0.000034( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002641655 RMS 0.000818419 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 100 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 2.96265 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818973 0.187527 -0.716092 2 1 0 -1.006417 0.371995 1.371007 3 6 0 1.627204 0.302426 0.469595 4 6 0 1.403124 1.001939 -0.861958 5 6 0 -0.137397 1.434658 -0.967522 6 6 0 -0.926859 -0.376968 0.583678 7 6 0 0.668126 -0.858005 0.641995 8 1 0 0.830045 -1.641866 -0.097988 9 1 0 0.699721 -1.312269 1.633217 10 6 0 -1.847408 -1.570910 0.781778 11 1 0 -2.888122 -1.245021 0.769363 12 1 0 -1.708884 -2.317220 -0.002015 13 1 0 -1.649714 -2.040167 1.745440 14 1 0 -1.049495 -0.450580 -1.568275 15 1 0 -0.319416 1.824481 -1.966696 16 1 0 -0.324843 2.184221 -0.200046 17 1 0 1.978443 1.921001 -0.969841 18 1 0 1.647977 0.347614 -1.699435 19 1 0 2.649289 -0.087656 0.504955 20 1 0 1.524604 1.008703 1.296237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.103603 0.000000 3 C 2.720816 2.784483 0.000000 4 C 2.371131 3.344974 1.520712 0.000000 5 C 1.443295 2.711672 2.541864 1.603619 0.000000 6 C 1.421161 1.089570 2.645341 3.069214 2.512262 7 C 2.269141 2.201920 1.515307 2.502298 2.914741 8 H 2.539289 3.096155 2.176669 2.811010 3.340215 9 H 3.174126 2.411722 2.195788 3.475089 3.874303 10 C 2.528516 2.197575 3.959770 4.459527 3.875259 11 H 2.922353 2.552945 4.782533 5.111246 4.214729 12 H 2.752382 3.100085 4.267839 4.630434 4.180714 13 H 3.422264 2.524392 4.225366 5.037138 4.660652 14 H 1.089282 3.052518 3.447412 2.936671 2.178750 15 H 2.119714 3.704315 3.470086 2.205485 1.087861 16 H 2.120673 2.493374 2.792859 2.195857 1.089036 17 H 3.300736 4.097362 2.194340 1.089635 2.171016 18 H 2.660533 4.058819 2.169600 1.090624 2.214706 19 H 3.687211 3.784906 1.094565 2.146764 3.500178 20 H 3.196272 2.610949 1.092103 2.161622 2.840473 6 7 8 9 10 6 C 0.000000 7 C 1.666965 0.000000 8 H 2.269657 1.090060 0.000000 9 H 2.149903 1.090814 1.767114 0.000000 10 C 1.520576 2.618335 2.819180 2.698093 0.000000 11 H 2.152800 3.579511 3.838561 3.690987 1.090617 12 H 2.172367 2.862557 2.628968 3.079820 1.091100 13 H 2.153704 2.826213 3.115457 2.462168 1.089922 14 H 2.156701 2.828694 2.667128 3.748575 2.722968 15 H 3.423416 3.869915 4.102303 4.882337 4.627910 16 H 2.745239 3.309102 3.997890 4.078729 4.169315 17 H 4.016822 3.469557 3.843562 4.343395 5.467975 18 H 3.516732 2.809968 2.681730 3.842001 4.696261 19 H 3.588695 2.130077 2.467541 2.563879 4.743096 20 H 2.904736 2.155501 3.074377 2.486142 4.276626 11 12 13 14 15 11 H 0.000000 12 H 1.770660 0.000000 13 H 1.765967 1.770271 0.000000 14 H 3.078350 2.524343 3.723944 0.000000 15 H 4.848310 4.790019 5.521336 2.422325 0.000000 16 H 4.389744 4.713572 4.835872 3.056035 1.802913 17 H 6.060691 5.700491 6.018898 3.892420 2.506630 18 H 5.404410 4.609891 5.333238 2.816145 2.474510 19 H 5.663244 4.921550 4.881858 4.255702 4.310283 20 H 4.982872 4.816915 4.424216 4.118364 3.835705 16 17 18 19 20 16 H 0.000000 17 H 2.442743 0.000000 18 H 3.084366 1.765521 0.000000 19 H 3.808400 2.580651 2.459963 0.000000 20 H 2.653518 2.484626 3.070229 1.758706 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6056405 2.1504163 1.6317071 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.7328996680 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.818973 0.187527 -0.716092 2 H 2 1.4430 1.100 -1.006417 0.371995 1.371007 3 C 3 1.9255 1.100 1.627204 0.302426 0.469595 4 C 4 1.9255 1.100 1.403124 1.001939 -0.861958 5 C 5 1.9255 1.100 -0.137397 1.434658 -0.967522 6 C 6 1.9255 1.100 -0.926859 -0.376968 0.583678 7 C 7 1.9255 1.100 0.668126 -0.858005 0.641995 8 H 8 1.4430 1.100 0.830045 -1.641866 -0.097988 9 H 9 1.4430 1.100 0.699721 -1.312269 1.633217 10 C 10 1.9255 1.100 -1.847408 -1.570910 0.781778 11 H 11 1.4430 1.100 -2.888122 -1.245021 0.769363 12 H 12 1.4430 1.100 -1.708884 -2.317220 -0.002015 13 H 13 1.4430 1.100 -1.649714 -2.040167 1.745440 14 H 14 1.4430 1.100 -1.049495 -0.450580 -1.568275 15 H 15 1.4430 1.100 -0.319416 1.824481 -1.966696 16 H 16 1.4430 1.100 -0.324843 2.184221 -0.200046 17 H 17 1.4430 1.100 1.978443 1.921001 -0.969841 18 H 18 1.4430 1.100 1.647977 0.347614 -1.699435 19 H 19 1.4430 1.100 2.649289 -0.087656 0.504955 20 H 20 1.4430 1.100 1.524604 1.008703 1.296237 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.30D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000024 0.000033 0.000068 Rot= 1.000000 -0.000023 -0.000056 0.000072 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5696652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1082 597. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 5.23D-14 for 1270 1252. Error on total polarization charges = 0.00941 SCF Done: E(RB3LYP) = -274.436629998 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.92609867D+02 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 0.000089879 -0.000229647 0.000007511 2 1 0.000011469 0.000001839 -0.000002293 3 6 -0.000003802 -0.000001703 0.000017364 4 6 0.000147971 0.000307298 0.000138049 5 6 0.000124394 -0.000170778 -0.000083944 6 6 -0.000170173 0.000033142 0.000031588 7 6 0.000000723 -0.000059181 -0.000430575 8 1 -0.000003926 0.000021746 -0.000053060 9 1 -0.000009507 -0.000030945 -0.000060476 10 6 -0.000165450 0.000103733 0.000291609 11 1 -0.000006281 0.000017252 0.000047108 12 1 -0.000038723 0.000009918 0.000026026 13 1 0.000002262 0.000010424 0.000019340 14 1 0.000011654 -0.000026449 0.000010381 15 1 0.000007247 -0.000030635 -0.000010420 16 1 -0.000017280 -0.000016002 -0.000027942 17 1 -0.000007647 0.000027298 0.000046115 18 1 0.000041310 0.000056146 0.000015096 19 1 -0.000001303 -0.000000605 0.000007793 20 1 -0.000012816 -0.000022850 0.000010728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430575 RMS 0.000101416 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000380( 1) 3 C 1 0.000526( 2) 2 -0.001373( 20) 4 C 3 -0.000522( 3) 2 0.002244( 21) 1 0.000784( 38) 0 5 C 1 -0.000102( 4) 4 -0.002430( 22) 3 0.002183( 39) 0 6 C 1 0.000294( 5) 5 0.001404( 23) 4 0.002111( 40) 0 7 C 3 -0.000019( 6) 4 -0.001796( 24) 6 0.001009( 41) 0 8 H 7 0.000017( 7) 3 -0.000063( 25) 6 -0.000088( 42) 0 9 H 7 -0.000058( 8) 3 0.000094( 26) 6 -0.000099( 43) 0 10 C 6 0.000073( 9) 1 0.000690( 27) 2 -0.001124( 44) 0 11 H 10 0.000009( 10) 6 -0.000014( 28) 9 -0.000098( 45) 0 12 H 10 -0.000031( 11) 6 0.000069( 29) 11 -0.000027( 46) 0 13 H 10 0.000013( 12) 6 -0.000025( 30) 11 0.000024( 47) 0 14 H 1 -0.000009( 13) 5 0.000045( 31) 6 0.000036( 48) 0 15 H 5 -0.000002( 14) 1 -0.000032( 32) 4 -0.000056( 49) 0 16 H 5 -0.000027( 15) 1 -0.000017( 33) 4 -0.000047( 50) 0 17 H 4 0.000014( 16) 3 -0.000074( 34) 5 -0.000073( 51) 0 18 H 4 -0.000036( 17) 3 0.000039( 35) 5 -0.000113( 52) 0 19 H 3 -0.000001( 18) 4 0.000016( 36) 7 0.000004( 53) 0 20 H 3 -0.000006( 19) 4 0.000043( 37) 7 0.000035( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002430276 RMS 0.000763800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 100 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 3.02710 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818158 0.185252 -0.716015 2 1 0 -1.004804 0.372653 1.371193 3 6 0 1.627146 0.302400 0.469784 4 6 0 1.404628 1.005164 -0.860438 5 6 0 -0.136107 1.432727 -0.968463 6 6 0 -0.928550 -0.376630 0.583965 7 6 0 0.668107 -0.858623 0.637468 8 1 0 0.829595 -1.639787 -0.105445 9 1 0 0.698731 -1.316818 1.626922 10 6 0 -1.849102 -1.569788 0.784857 11 1 0 -2.889487 -1.242699 0.775180 12 1 0 -1.713649 -2.316406 0.000847 13 1 0 -1.649371 -2.038919 1.748157 14 1 0 -1.047758 -0.454277 -1.567354 15 1 0 -0.318529 1.820736 -1.968324 16 1 0 -0.327217 2.183143 -0.202641 17 1 0 1.978554 1.925552 -0.964193 18 1 0 1.653323 0.353452 -1.698816 19 1 0 2.649179 -0.087713 0.505939 20 1 0 1.522883 1.006303 1.298226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.103900 0.000000 3 C 2.720175 2.782918 0.000000 4 C 2.373582 3.344489 1.520816 0.000000 5 C 1.443994 2.711527 2.540720 1.602606 0.000000 6 C 1.420509 1.089480 2.646829 3.072357 2.512324 7 C 2.265077 2.202957 1.515205 2.501977 2.911367 8 H 2.533506 3.097643 2.176939 2.810061 3.334325 9 H 3.169625 2.412829 2.196085 3.475177 3.872077 10 C 2.528958 2.197660 3.960891 4.463646 3.876027 11 H 2.924570 2.552768 4.783364 5.115424 4.216550 12 H 2.752106 3.100218 4.270709 4.636625 4.181411 13 H 3.421987 2.524529 4.225112 5.039655 4.660721 14 H 1.089261 3.052985 3.446389 2.940050 2.179578 15 H 2.119602 3.704091 3.469202 2.204958 1.087911 16 H 2.120412 2.492780 2.794438 2.195363 1.089096 17 H 3.303307 4.094624 2.194174 1.089620 2.171334 18 H 2.665034 4.060906 2.169358 1.090621 2.213665 19 H 3.686476 3.783146 1.094553 2.147154 3.499060 20 H 3.195586 2.606921 1.092093 2.161901 2.841121 6 7 8 9 10 6 C 0.000000 7 C 1.668680 0.000000 8 H 2.271987 1.090053 0.000000 9 H 2.149362 1.090826 1.767069 0.000000 10 C 1.520329 2.619889 2.823643 2.695278 0.000000 11 H 2.152188 3.580915 3.842493 3.688667 1.090633 12 H 2.172358 2.864119 2.633857 3.076178 1.091081 13 H 2.153632 2.827973 3.120965 2.459616 1.089919 14 H 2.156018 2.822929 2.658395 3.741337 2.723861 15 H 3.422678 3.865561 4.094352 4.879022 4.627993 16 H 2.744593 3.308896 3.995304 4.080392 4.168427 17 H 4.018469 3.469037 3.843071 4.343362 5.470607 18 H 3.522808 2.810338 2.681484 3.842080 4.704728 19 H 3.590224 2.129847 2.468523 2.563503 4.744352 20 H 2.903825 2.155271 3.074530 2.486798 4.274352 11 12 13 14 15 11 H 0.000000 12 H 1.770603 0.000000 13 H 1.765938 1.770374 0.000000 14 H 3.082376 2.523924 3.723660 0.000000 15 H 4.849873 4.789565 5.520897 2.422443 0.000000 16 H 4.388366 4.712700 4.835236 3.055749 1.802512 17 H 6.063090 5.705951 6.019611 3.896916 2.509155 18 H 5.413453 4.620984 5.339743 2.822330 2.472601 19 H 5.664212 4.925084 4.881377 4.254439 4.309460 20 H 4.980020 4.816506 4.420296 4.117407 3.837245 16 17 18 19 20 16 H 0.000000 17 H 2.441904 0.000000 18 H 3.083641 1.765488 0.000000 19 H 3.810224 2.581523 2.459125 0.000000 20 H 2.657146 2.484188 3.070096 1.758731 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6128722 2.1478418 1.6311221 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.7262728391 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.818158 0.185252 -0.716015 2 H 2 1.4430 1.100 -1.004804 0.372653 1.371193 3 C 3 1.9255 1.100 1.627146 0.302400 0.469784 4 C 4 1.9255 1.100 1.404628 1.005164 -0.860438 5 C 5 1.9255 1.100 -0.136107 1.432727 -0.968463 6 C 6 1.9255 1.100 -0.928550 -0.376630 0.583965 7 C 7 1.9255 1.100 0.668107 -0.858623 0.637468 8 H 8 1.4430 1.100 0.829595 -1.639787 -0.105445 9 H 9 1.4430 1.100 0.698731 -1.316818 1.626922 10 C 10 1.9255 1.100 -1.849102 -1.569788 0.784857 11 H 11 1.4430 1.100 -2.889487 -1.242699 0.775180 12 H 12 1.4430 1.100 -1.713649 -2.316406 0.000847 13 H 13 1.4430 1.100 -1.649371 -2.038919 1.748157 14 H 14 1.4430 1.100 -1.047758 -0.454277 -1.567354 15 H 15 1.4430 1.100 -0.318529 1.820736 -1.968324 16 H 16 1.4430 1.100 -0.327217 2.183143 -0.202641 17 H 17 1.4430 1.100 1.978554 1.925552 -0.964193 18 H 18 1.4430 1.100 1.653323 0.353452 -1.698816 19 H 19 1.4430 1.100 2.649179 -0.087713 0.505939 20 H 20 1.4430 1.100 1.522883 1.006303 1.298226 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.30D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000027 0.000036 0.000066 Rot= 1.000000 -0.000025 -0.000063 0.000080 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5704923. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1376. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1088 728. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1376. Iteration 1 A^-1*A deviation from orthogonality is 7.56D-14 for 1275 1251. Error on total polarization charges = 0.00940 SCF Done: E(RB3LYP) = -274.436646933 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.92487088D+02 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 0.000079632 -0.000209264 0.000007710 2 1 0.000011832 0.000001432 -0.000002040 3 6 -0.000006643 -0.000004643 0.000019568 4 6 0.000136047 0.000282525 0.000131668 5 6 0.000115047 -0.000157037 -0.000081949 6 6 -0.000150478 0.000030816 0.000030977 7 6 0.000002267 -0.000060738 -0.000405655 8 1 -0.000004069 0.000021719 -0.000049233 9 1 -0.000008601 -0.000029400 -0.000059156 10 6 -0.000151428 0.000101884 0.000273417 11 1 -0.000005750 0.000016762 0.000043305 12 1 -0.000035159 0.000009199 0.000024412 13 1 0.000001895 0.000010490 0.000018624 14 1 0.000008538 -0.000023844 0.000009367 15 1 0.000007292 -0.000028775 -0.000009848 16 1 -0.000015998 -0.000015445 -0.000027401 17 1 -0.000008400 0.000024063 0.000043318 18 1 0.000037996 0.000052892 0.000015672 19 1 -0.000001455 -0.000000392 0.000007806 20 1 -0.000012568 -0.000022245 0.000009437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405655 RMS 0.000094395 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000354( 1) 3 C 1 0.000480( 2) 2 -0.001278( 20) 4 C 3 -0.000485( 3) 2 0.002091( 21) 1 0.000725( 38) 0 5 C 1 -0.000093( 4) 4 -0.002240( 22) 3 0.002049( 39) 0 6 C 1 0.000276( 5) 5 0.001281( 23) 4 0.001960( 40) 0 7 C 3 -0.000016( 6) 4 -0.001692( 24) 6 0.000961( 41) 0 8 H 7 0.000015( 7) 3 -0.000059( 25) 6 -0.000083( 42) 0 9 H 7 -0.000056( 8) 3 0.000089( 26) 6 -0.000093( 43) 0 10 C 6 0.000061( 9) 1 0.000648( 27) 2 -0.001055( 44) 0 11 H 10 0.000008( 10) 6 -0.000015( 28) 9 -0.000087( 45) 0 12 H 10 -0.000029( 11) 6 0.000063( 29) 11 -0.000024( 46) 0 13 H 10 0.000013( 12) 6 -0.000025( 30) 11 0.000024( 47) 0 14 H 1 -0.000007( 13) 5 0.000042( 31) 6 0.000030( 48) 0 15 H 5 -0.000002( 14) 1 -0.000030( 32) 4 -0.000053( 49) 0 16 H 5 -0.000026( 15) 1 -0.000015( 33) 4 -0.000045( 50) 0 17 H 4 0.000011( 16) 3 -0.000069( 34) 5 -0.000069( 51) 0 18 H 4 -0.000035( 17) 3 0.000035( 35) 5 -0.000105( 52) 0 19 H 3 -0.000001( 18) 4 0.000016( 36) 7 0.000004( 53) 0 20 H 3 -0.000007( 19) 4 0.000041( 37) 7 0.000034( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002239751 RMS 0.000711081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 100 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 3.09155 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817383 0.183021 -0.715930 2 1 0 -1.003074 0.373301 1.371399 3 6 0 1.627068 0.302335 0.469991 4 6 0 1.406108 1.008347 -0.858885 5 6 0 -0.134832 1.430813 -0.969436 6 6 0 -0.930168 -0.376287 0.584265 7 6 0 0.668093 -0.859284 0.632898 8 1 0 0.829139 -1.637678 -0.113004 9 1 0 0.697774 -1.321500 1.620521 10 6 0 -1.850768 -1.568618 0.787948 11 1 0 -2.890809 -1.240316 0.780903 12 1 0 -1.718320 -2.315586 0.003782 13 1 0 -1.649085 -2.037568 1.750925 14 1 0 -1.046270 -0.457859 -1.566416 15 1 0 -0.317612 1.816983 -1.969993 16 1 0 -0.329571 2.182098 -0.205297 17 1 0 1.978613 1.930058 -0.958510 18 1 0 1.658660 0.359268 -1.698146 19 1 0 2.649061 -0.087773 0.506947 20 1 0 1.521105 1.003846 1.300233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.104193 0.000000 3 C 2.719556 2.781227 0.000000 4 C 2.376028 3.343891 1.520916 0.000000 5 C 1.444689 2.711399 2.539626 1.601622 0.000000 6 C 1.419877 1.089393 2.648215 3.075398 2.512400 7 C 2.261056 2.203962 1.515101 2.501625 2.908041 8 H 2.527745 3.099112 2.177206 2.809035 3.328416 9 H 3.165167 2.413979 2.196394 3.475252 3.869926 10 C 2.529381 2.197737 3.961932 4.467666 3.876779 11 H 2.926686 2.552643 4.784104 5.119461 4.218296 12 H 2.751856 3.100334 4.273463 4.642712 4.182116 13 H 3.421713 2.524611 4.224822 5.042113 4.660793 14 H 1.089239 3.053432 3.445516 2.943555 2.180409 15 H 2.119499 3.703914 3.468351 2.204464 1.087957 16 H 2.120145 2.492253 2.796061 2.194869 1.089156 17 H 3.305839 4.091751 2.194010 1.089605 2.171639 18 H 2.669569 4.062897 2.169114 1.090617 2.212654 19 H 3.685782 3.781264 1.094541 2.147535 3.497980 20 H 3.194870 2.602717 1.092084 2.162183 2.841799 6 7 8 9 10 6 C 0.000000 7 C 1.670356 0.000000 8 H 2.274303 1.090048 0.000000 9 H 2.148825 1.090836 1.767013 0.000000 10 C 1.520080 2.621422 2.828141 2.692454 0.000000 11 H 2.151587 3.582300 3.846423 3.686390 1.090650 12 H 2.172332 2.865583 2.638701 3.072387 1.091064 13 H 2.153554 2.829779 3.126617 2.457133 1.089916 14 H 2.155356 2.817297 2.649818 3.734184 2.724707 15 H 3.421971 3.861225 4.086334 4.875743 4.628077 16 H 2.743985 3.308762 3.992720 4.082186 4.167546 17 H 4.019998 3.468497 3.842514 4.343337 5.473116 18 H 3.528806 2.810669 2.681152 3.842113 4.713119 19 H 3.591671 2.129631 2.469547 2.563133 4.745558 20 H 2.902778 2.155045 3.074688 2.487507 4.271947 11 12 13 14 15 11 H 0.000000 12 H 1.770552 0.000000 13 H 1.765909 1.770480 0.000000 14 H 3.086173 2.523554 3.723388 0.000000 15 H 4.851376 4.789144 5.520472 2.422544 0.000000 16 H 4.386963 4.711847 4.834615 3.055433 1.802112 17 H 6.065319 5.711288 6.020240 3.901488 2.511679 18 H 5.422363 4.631997 5.346222 2.828727 2.470725 19 H 5.665118 4.928523 4.880906 4.253383 4.308651 20 H 4.977043 4.815941 4.416269 4.116512 3.838809 16 17 18 19 20 16 H 0.000000 17 H 2.441018 0.000000 18 H 3.082916 1.765449 0.000000 19 H 3.812067 2.582384 2.458287 0.000000 20 H 2.660809 2.483768 3.069964 1.758755 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6199554 2.1453441 1.6305643 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.7204545306 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.817383 0.183021 -0.715930 2 H 2 1.4430 1.100 -1.003074 0.373301 1.371399 3 C 3 1.9255 1.100 1.627068 0.302335 0.469991 4 C 4 1.9255 1.100 1.406108 1.008347 -0.858885 5 C 5 1.9255 1.100 -0.134832 1.430813 -0.969436 6 C 6 1.9255 1.100 -0.930168 -0.376287 0.584265 7 C 7 1.9255 1.100 0.668093 -0.859284 0.632898 8 H 8 1.4430 1.100 0.829139 -1.637678 -0.113004 9 H 9 1.4430 1.100 0.697774 -1.321500 1.620521 10 C 10 1.9255 1.100 -1.850768 -1.568618 0.787948 11 H 11 1.4430 1.100 -2.890809 -1.240316 0.780903 12 H 12 1.4430 1.100 -1.718320 -2.315586 0.003782 13 H 13 1.4430 1.100 -1.649085 -2.037568 1.750925 14 H 14 1.4430 1.100 -1.046270 -0.457859 -1.566416 15 H 15 1.4430 1.100 -0.317612 1.816983 -1.969993 16 H 16 1.4430 1.100 -0.329571 2.182098 -0.205297 17 H 17 1.4430 1.100 1.978613 1.930058 -0.958510 18 H 18 1.4430 1.100 1.658660 0.359268 -1.698146 19 H 19 1.4430 1.100 2.649061 -0.087773 0.506947 20 H 20 1.4430 1.100 1.521105 1.003846 1.300233 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.30D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000029 0.000037 0.000065 Rot= 1.000000 -0.000030 -0.000069 0.000086 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5729772. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1356. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 1193 107. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1379. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1229 375. Error on total polarization charges = 0.00940 SCF Done: E(RB3LYP) = -274.436662710 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.92345766D+02 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 0.000072061 -0.000191791 0.000008126 2 1 0.000011484 0.000001161 -0.000001792 3 6 -0.000007325 -0.000007726 0.000019255 4 6 0.000124890 0.000260844 0.000124438 5 6 0.000106283 -0.000143253 -0.000076896 6 6 -0.000134852 0.000028563 0.000029893 7 6 0.000002654 -0.000060043 -0.000380501 8 1 -0.000004172 0.000021249 -0.000045336 9 1 -0.000007836 -0.000027354 -0.000057045 10 6 -0.000138386 0.000098091 0.000254638 11 1 -0.000005710 0.000016021 0.000039464 12 1 -0.000031694 0.000008189 0.000022564 13 1 0.000001403 0.000010320 0.000017760 14 1 0.000006575 -0.000021188 0.000008975 15 1 0.000007094 -0.000026775 -0.000009021 16 1 -0.000014689 -0.000015244 -0.000026715 17 1 -0.000009230 0.000020945 0.000040613 18 1 0.000034603 0.000050153 0.000016108 19 1 -0.000001498 -0.000000518 0.000007317 20 1 -0.000011655 -0.000021642 0.000008155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380501 RMS 0.000087684 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000328( 1) 3 C 1 0.000438( 2) 2 -0.001178( 20) 4 C 3 -0.000449( 3) 2 0.001936( 21) 1 0.000681( 38) 0 5 C 1 -0.000085( 4) 4 -0.002063( 22) 3 0.001906( 39) 0 6 C 1 0.000256( 5) 5 0.001172( 23) 4 0.001813( 40) 0 7 C 3 -0.000014( 6) 4 -0.001584( 24) 6 0.000902( 41) 0 8 H 7 0.000013( 7) 3 -0.000055( 25) 6 -0.000078( 42) 0 9 H 7 -0.000054( 8) 3 0.000083( 26) 6 -0.000087( 43) 0 10 C 6 0.000052( 9) 1 0.000603( 27) 2 -0.000983( 44) 0 11 H 10 0.000008( 10) 6 -0.000015( 28) 9 -0.000077( 45) 0 12 H 10 -0.000026( 11) 6 0.000058( 29) 11 -0.000021( 46) 0 13 H 10 0.000012( 12) 6 -0.000023( 30) 11 0.000024( 47) 0 14 H 1 -0.000005( 13) 5 0.000039( 31) 6 0.000025( 48) 0 15 H 5 -0.000002( 14) 1 -0.000027( 32) 4 -0.000049( 49) 0 16 H 5 -0.000026( 15) 1 -0.000014( 33) 4 -0.000043( 50) 0 17 H 4 0.000008( 16) 3 -0.000064( 34) 5 -0.000065( 51) 0 18 H 4 -0.000034( 17) 3 0.000033( 35) 5 -0.000097( 52) 0 19 H 3 -0.000001( 18) 4 0.000015( 36) 7 0.000004( 53) 0 20 H 3 -0.000007( 19) 4 0.000039( 37) 7 0.000032( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002063228 RMS 0.000658941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 100 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 3.15600 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816628 0.180822 -0.715829 2 1 0 -1.001277 0.373937 1.371625 3 6 0 1.626988 0.302228 0.470195 4 6 0 1.407564 1.011511 -0.857305 5 6 0 -0.133566 1.428918 -0.970412 6 6 0 -0.931743 -0.375937 0.584578 7 6 0 0.668076 -0.859973 0.628290 8 1 0 0.828654 -1.635552 -0.120630 9 1 0 0.696829 -1.326260 1.614035 10 6 0 -1.852412 -1.567416 0.791037 11 1 0 -2.892101 -1.237906 0.786507 12 1 0 -1.722882 -2.314773 0.006775 13 1 0 -1.648866 -2.036133 1.753733 14 1 0 -1.044947 -0.461354 -1.565459 15 1 0 -0.316679 1.813239 -1.971669 16 1 0 -0.331917 2.181073 -0.207972 17 1 0 1.978622 1.934541 -0.952785 18 1 0 1.663981 0.365102 -1.697449 19 1 0 2.648941 -0.087875 0.507926 20 1 0 1.519335 1.001319 1.302247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.104484 0.000000 3 C 2.718943 2.779477 0.000000 4 C 2.378464 3.343224 1.521015 0.000000 5 C 1.445382 2.711281 2.538569 1.600658 0.000000 6 C 1.419257 1.089307 2.649546 3.078375 2.512485 7 C 2.257046 2.204954 1.514997 2.501257 2.904738 8 H 2.521990 3.100568 2.177476 2.807983 3.322496 9 H 3.160714 2.415160 2.196711 3.475318 3.867807 10 C 2.529788 2.197809 3.962919 4.471614 3.877519 11 H 2.928718 2.552571 4.784792 5.123389 4.219980 12 H 2.751627 3.100435 4.276106 4.648709 4.182828 13 H 3.421439 2.524642 4.224525 5.044543 4.660867 14 H 1.089215 3.053863 3.444732 2.947138 2.181244 15 H 2.119402 3.703765 3.467520 2.203994 1.088002 16 H 2.119874 2.491768 2.797727 2.194380 1.089217 17 H 3.308338 4.088785 2.193847 1.089591 2.171935 18 H 2.674128 4.064836 2.168871 1.090612 2.211666 19 H 3.685098 3.779330 1.094528 2.147911 3.496926 20 H 3.194147 2.598443 1.092075 2.162467 2.842517 6 7 8 9 10 6 C 0.000000 7 C 1.672011 0.000000 8 H 2.276609 1.090041 0.000000 9 H 2.148288 1.090845 1.766948 0.000000 10 C 1.519828 2.622941 2.832648 2.689630 0.000000 11 H 2.150993 3.583675 3.850330 3.684159 1.090666 12 H 2.172290 2.866950 2.643466 3.068459 1.091049 13 H 2.153472 2.831641 3.132381 2.454734 1.089913 14 H 2.154709 2.811740 2.641336 3.727067 2.725518 15 H 3.421285 3.856889 4.078271 4.872466 4.628157 16 H 2.743397 3.308668 3.990136 4.084044 4.166664 17 H 4.021444 3.467944 3.841936 4.343314 5.475530 18 H 3.534765 2.810996 2.680811 3.842137 4.721462 19 H 3.593070 2.129425 2.470594 2.562775 4.746722 20 H 2.901666 2.154825 3.074852 2.488243 4.269475 11 12 13 14 15 11 H 0.000000 12 H 1.770508 0.000000 13 H 1.765879 1.770588 0.000000 14 H 3.089782 2.523229 3.723128 0.000000 15 H 4.852815 4.788751 5.520055 2.422633 0.000000 16 H 4.385538 4.711001 4.833991 3.055094 1.801710 17 H 6.067413 5.716516 6.020810 3.906104 2.514209 18 H 5.431165 4.642947 5.352713 2.835267 2.468869 19 H 5.665980 4.931842 4.880460 4.252437 4.307845 20 H 4.974022 4.815256 4.412194 4.115665 3.840402 16 17 18 19 20 16 H 0.000000 17 H 2.440105 0.000000 18 H 3.082190 1.765407 0.000000 19 H 3.813941 2.583248 2.457440 0.000000 20 H 2.664530 2.483348 3.069832 1.758778 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6269496 2.1428969 1.6300273 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.7152626522 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.816628 0.180822 -0.715829 2 H 2 1.4430 1.100 -1.001277 0.373937 1.371625 3 C 3 1.9255 1.100 1.626988 0.302228 0.470195 4 C 4 1.9255 1.100 1.407564 1.011511 -0.857305 5 C 5 1.9255 1.100 -0.133566 1.428918 -0.970412 6 C 6 1.9255 1.100 -0.931743 -0.375937 0.584578 7 C 7 1.9255 1.100 0.668076 -0.859973 0.628290 8 H 8 1.4430 1.100 0.828654 -1.635552 -0.120630 9 H 9 1.4430 1.100 0.696829 -1.326260 1.614035 10 C 10 1.9255 1.100 -1.852412 -1.567416 0.791037 11 H 11 1.4430 1.100 -2.892101 -1.237906 0.786507 12 H 12 1.4430 1.100 -1.722882 -2.314773 0.006775 13 H 13 1.4430 1.100 -1.648866 -2.036133 1.753733 14 H 14 1.4430 1.100 -1.044947 -0.461354 -1.565459 15 H 15 1.4430 1.100 -0.316679 1.813239 -1.971669 16 H 16 1.4430 1.100 -0.331917 2.181073 -0.207972 17 H 17 1.4430 1.100 1.978622 1.934541 -0.952785 18 H 18 1.4430 1.100 1.663981 0.365102 -1.697449 19 H 19 1.4430 1.100 2.648941 -0.087875 0.507926 20 H 20 1.4430 1.100 1.519335 1.001319 1.302247 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.30D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000030 0.000038 0.000063 Rot= 1.000000 -0.000037 -0.000076 0.000092 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5696652. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 405. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 964 509. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 405. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1277 419. Error on total polarization charges = 0.00939 SCF Done: E(RB3LYP) = -274.436677343 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.92186011D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=653394279. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 9.96D-02 1.55D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 4.01D-03 9.58D-03. 57 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 4.94D-05 1.00D-03. 57 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 2.15D-07 4.60D-05. 57 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 3.25D-10 1.48D-06. 33 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 3.87D-13 6.76D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 3.91D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 320 with 63 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 0.000066412 -0.000176099 0.000008787 2 1 0.000010698 0.000000986 -0.000001412 3 6 -0.000006721 -0.000010598 0.000017511 4 6 0.000114314 0.000241030 0.000116354 5 6 0.000098081 -0.000129270 -0.000069766 6 6 -0.000122484 0.000026348 0.000028612 7 6 0.000002571 -0.000057390 -0.000355062 8 1 -0.000004142 0.000020329 -0.000041539 9 1 -0.000006732 -0.000024837 -0.000054218 10 6 -0.000126127 0.000092548 0.000235122 11 1 -0.000005907 0.000015048 0.000035598 12 1 -0.000028355 0.000006991 0.000020519 13 1 0.000000493 0.000009672 0.000016597 14 1 0.000005189 -0.000018865 0.000008724 15 1 0.000006764 -0.000024694 -0.000007944 16 1 -0.000013357 -0.000015213 -0.000026008 17 1 -0.000010155 0.000017938 0.000038017 18 1 0.000031327 0.000047905 0.000016662 19 1 -0.000001484 -0.000000818 0.000006549 20 1 -0.000010384 -0.000021012 0.000006897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355062 RMS 0.000081125 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000301( 1) 3 C 1 0.000399( 2) 2 -0.001078( 20) 4 C 3 -0.000416( 3) 2 0.001778( 21) 1 0.000651( 38) 0 5 C 1 -0.000077( 4) 4 -0.001898( 22) 3 0.001755( 39) 0 6 C 1 0.000235( 5) 5 0.001076( 23) 4 0.001666( 40) 0 7 C 3 -0.000013( 6) 4 -0.001472( 24) 6 0.000836( 41) 0 8 H 7 0.000011( 7) 3 -0.000051( 25) 6 -0.000073( 42) 0 9 H 7 -0.000050( 8) 3 0.000075( 26) 6 -0.000079( 43) 0 10 C 6 0.000045( 9) 1 0.000553( 27) 2 -0.000907( 44) 0 11 H 10 0.000008( 10) 6 -0.000014( 28) 9 -0.000067( 45) 0 12 H 10 -0.000023( 11) 6 0.000052( 29) 11 -0.000018( 46) 0 13 H 10 0.000011( 12) 6 -0.000021( 30) 11 0.000024( 47) 0 14 H 1 -0.000005( 13) 5 0.000036( 31) 6 0.000021( 48) 0 15 H 5 -0.000002( 14) 1 -0.000024( 32) 4 -0.000046( 49) 0 16 H 5 -0.000026( 15) 1 -0.000013( 33) 4 -0.000040( 50) 0 17 H 4 0.000006( 16) 3 -0.000059( 34) 5 -0.000061( 51) 0 18 H 4 -0.000034( 17) 3 0.000030( 35) 5 -0.000090( 52) 0 19 H 3 -0.000001( 18) 4 0.000014( 36) 7 0.000003( 53) 0 20 H 3 -0.000008( 19) 4 0.000036( 37) 7 0.000029( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001897874 RMS 0.000607072 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 100 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 3.22045 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815870 0.178636 -0.715700 2 1 0 -0.999462 0.374558 1.371877 3 6 0 1.626922 0.302070 0.470375 4 6 0 1.408992 1.014677 -0.855699 5 6 0 -0.132302 1.427044 -0.971370 6 6 0 -0.933304 -0.375583 0.584912 7 6 0 0.668055 -0.860668 0.623647 8 1 0 0.828126 -1.633415 -0.128282 9 1 0 0.695889 -1.331030 1.607478 10 6 0 -1.854044 -1.566201 0.794104 11 1 0 -2.893382 -1.235501 0.791943 12 1 0 -1.727310 -2.313973 0.009797 13 1 0 -1.648750 -2.034645 1.756558 14 1 0 -1.043735 -0.464784 -1.564470 15 1 0 -0.315739 1.809507 -1.973322 16 1 0 -0.334265 2.180049 -0.210653 17 1 0 1.978550 1.939025 -0.946992 18 1 0 1.669290 0.371019 -1.696733 19 1 0 2.648824 -0.088059 0.508824 20 1 0 1.517639 0.998706 1.304252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.104773 0.000000 3 C 2.718317 2.777742 0.000000 4 C 2.380878 3.342529 1.521110 0.000000 5 C 1.446082 2.711180 2.537531 1.599692 0.000000 6 C 1.418640 1.089221 2.650866 3.081320 2.512584 7 C 2.253007 2.205956 1.514886 2.500875 2.901427 8 H 2.516211 3.102017 2.177744 2.806944 3.316569 9 H 3.156211 2.416352 2.197008 3.475356 3.865661 10 C 2.530172 2.197880 3.963882 4.475510 3.878248 11 H 2.930670 2.552557 4.785465 5.127226 4.221609 12 H 2.751394 3.100520 4.278631 4.654609 4.183532 13 H 3.421164 2.524642 4.224279 5.046983 4.660955 14 H 1.089185 3.054274 3.443991 2.950769 2.182084 15 H 2.119312 3.703635 3.466692 2.203528 1.088042 16 H 2.119592 2.491321 2.799439 2.193883 1.089264 17 H 3.310778 4.085739 2.193671 1.089564 2.172192 18 H 2.678705 4.066769 2.168618 1.090591 2.210673 19 H 3.684385 3.777415 1.094515 2.148286 3.495879 20 H 3.193428 2.594211 1.092060 2.162741 2.843279 6 7 8 9 10 6 C 0.000000 7 C 1.673667 0.000000 8 H 2.278909 1.090027 0.000000 9 H 2.147742 1.090843 1.766857 0.000000 10 C 1.519570 2.624464 2.837137 2.686827 0.000000 11 H 2.150401 3.585060 3.854189 3.681995 1.090683 12 H 2.172224 2.868218 2.648108 3.064417 1.091037 13 H 2.153394 2.833601 3.138236 2.452475 1.089910 14 H 2.154065 2.806209 2.632907 3.719937 2.726278 15 H 3.420609 3.852523 4.070174 4.869137 4.628221 16 H 2.742813 3.308574 3.987536 4.085889 4.165771 17 H 4.022814 3.467360 3.841365 4.343247 5.477846 18 H 3.540736 2.811350 2.680550 3.842172 4.729796 19 H 3.594455 2.129215 2.471633 2.562416 4.747853 20 H 2.900559 2.154597 3.075003 2.488953 4.266994 11 12 13 14 15 11 H 0.000000 12 H 1.770473 0.000000 13 H 1.765849 1.770697 0.000000 14 H 3.093199 2.522913 3.722867 0.000000 15 H 4.854175 4.788359 5.519641 2.422713 0.000000 16 H 4.384091 4.710138 4.833366 3.054719 1.801291 17 H 6.069368 5.721611 6.021340 3.910727 2.516722 18 H 5.439888 4.653849 5.359275 2.841930 2.467000 19 H 5.666818 4.935004 4.880080 4.251525 4.307022 20 H 4.971041 4.814472 4.408153 4.114852 3.842026 16 17 18 19 20 16 H 0.000000 17 H 2.439140 0.000000 18 H 3.081438 1.765332 0.000000 19 H 3.815859 2.584131 2.456566 0.000000 20 H 2.668343 2.482889 3.069674 1.758791 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6339371 2.1404800 1.6295080 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.7112443739 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.815870 0.178636 -0.715700 2 H 2 1.4430 1.100 -0.999462 0.374558 1.371877 3 C 3 1.9255 1.100 1.626922 0.302070 0.470375 4 C 4 1.9255 1.100 1.408992 1.014677 -0.855699 5 C 5 1.9255 1.100 -0.132302 1.427044 -0.971370 6 C 6 1.9255 1.100 -0.933304 -0.375583 0.584912 7 C 7 1.9255 1.100 0.668055 -0.860668 0.623647 8 H 8 1.4430 1.100 0.828126 -1.633415 -0.128282 9 H 9 1.4430 1.100 0.695889 -1.331030 1.607478 10 C 10 1.9255 1.100 -1.854044 -1.566201 0.794104 11 H 11 1.4430 1.100 -2.893382 -1.235501 0.791943 12 H 12 1.4430 1.100 -1.727310 -2.313973 0.009797 13 H 13 1.4430 1.100 -1.648750 -2.034645 1.756558 14 H 14 1.4430 1.100 -1.043735 -0.464784 -1.564470 15 H 15 1.4430 1.100 -0.315739 1.809507 -1.973322 16 H 16 1.4430 1.100 -0.334265 2.180049 -0.210653 17 H 17 1.4430 1.100 1.978550 1.939025 -0.946992 18 H 18 1.4430 1.100 1.669290 0.371019 -1.696733 19 H 19 1.4430 1.100 2.648824 -0.088059 0.508824 20 H 20 1.4430 1.100 1.517639 0.998706 1.304252 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.30D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000032 0.000038 0.000061 Rot= 1.000000 -0.000048 -0.000082 0.000096 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5688387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 419. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1355 1335. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 415. Iteration 1 A^-1*A deviation from orthogonality is 3.75D-15 for 1365 878. Error on total polarization charges = 0.00939 SCF Done: E(RB3LYP) = -274.436690843 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.92007785D+02 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 0.000057551 -0.000156834 0.000009444 2 1 0.000010323 0.000001601 -0.000000163 3 6 -0.000004434 -0.000012133 0.000013274 4 6 0.000102591 0.000224379 0.000112560 5 6 0.000088604 -0.000124176 -0.000063996 6 6 -0.000111169 0.000024863 0.000026346 7 6 -0.000000270 -0.000052309 -0.000329673 8 1 -0.000003255 0.000015668 -0.000041432 9 1 -0.000006047 -0.000025562 -0.000044982 10 6 -0.000115165 0.000084090 0.000213364 11 1 -0.000005532 0.000013568 0.000031687 12 1 -0.000025923 0.000006074 0.000019249 13 1 0.000000104 0.000008947 0.000015794 14 1 0.000005612 -0.000018930 0.000006811 15 1 0.000005669 -0.000022253 -0.000008336 16 1 -0.000013291 -0.000009640 -0.000019414 17 1 -0.000004891 0.000022015 0.000035075 18 1 0.000030152 0.000039493 0.000009568 19 1 -0.000000908 -0.000001079 0.000005312 20 1 -0.000009722 -0.000017782 0.000009512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329673 RMS 0.000074625 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000276( 1) 3 C 1 0.000368( 2) 2 -0.000980( 20) 4 C 3 -0.000379( 3) 2 0.001632( 21) 1 0.000645( 38) 0 5 C 1 -0.000074( 4) 4 -0.001728( 22) 3 0.001591( 39) 0 6 C 1 0.000214( 5) 5 0.000986( 23) 4 0.001518( 40) 0 7 C 3 -0.000007( 6) 4 -0.001358( 24) 6 0.000773( 41) 0 8 H 7 0.000015( 7) 3 -0.000047( 25) 6 -0.000068( 42) 0 9 H 7 -0.000040( 8) 3 0.000070( 26) 6 -0.000072( 43) 0 10 C 6 0.000042( 9) 1 0.000503( 27) 2 -0.000828( 44) 0 11 H 10 0.000008( 10) 6 -0.000013( 28) 9 -0.000057( 45) 0 12 H 10 -0.000021( 11) 6 0.000048( 29) 11 -0.000016( 46) 0 13 H 10 0.000010( 12) 6 -0.000019( 30) 11 0.000023( 47) 0 14 H 1 -0.000004( 13) 5 0.000033( 31) 6 0.000023( 48) 0 15 H 5 -0.000001( 14) 1 -0.000023( 32) 4 -0.000041( 49) 0 16 H 5 -0.000017( 15) 1 -0.000012( 33) 4 -0.000036( 50) 0 17 H 4 0.000012( 16) 3 -0.000056( 34) 5 -0.000056( 51) 0 18 H 4 -0.000024( 17) 3 0.000029( 35) 5 -0.000082( 52) 0 19 H 3 -0.000000( 18) 4 0.000011( 36) 7 0.000002( 53) 0 20 H 3 -0.000004( 19) 4 0.000036( 37) 7 0.000027( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001728349 RMS 0.000555643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 100 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 3.28491 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815118 0.176472 -0.715553 2 1 0 -0.997631 0.375156 1.372154 3 6 0 1.626870 0.301877 0.470538 4 6 0 1.410416 1.017867 -0.854074 5 6 0 -0.131048 1.425194 -0.972293 6 6 0 -0.934861 -0.375230 0.585254 7 6 0 0.668026 -0.861384 0.618974 8 1 0 0.827567 -1.631289 -0.135976 9 1 0 0.694948 -1.335842 1.600882 10 6 0 -1.855669 -1.564992 0.797143 11 1 0 -2.894658 -1.233125 0.797238 12 1 0 -1.731641 -2.313206 0.012837 13 1 0 -1.648711 -2.033123 1.759392 14 1 0 -1.042538 -0.468180 -1.563472 15 1 0 -0.314814 1.805816 -1.974934 16 1 0 -0.336620 2.179040 -0.213281 17 1 0 1.978475 1.943539 -0.941142 18 1 0 1.674594 0.376993 -1.696031 19 1 0 2.648715 -0.088299 0.509658 20 1 0 1.515990 0.996024 1.306274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.105066 0.000000 3 C 2.717691 2.776020 0.000000 4 C 2.383304 3.341835 1.521214 0.000000 5 C 1.446781 2.711084 2.536509 1.598750 0.000000 6 C 1.418031 1.089142 2.652188 3.084269 2.512687 7 C 2.248961 2.206972 1.514791 2.500520 2.898118 8 H 2.510443 3.103486 2.178045 2.805960 3.310658 9 H 3.151708 2.417572 2.197334 3.475435 3.863524 10 C 2.530552 2.197963 3.964840 4.479397 3.878974 11 H 2.932574 2.552608 4.786145 5.131030 4.223203 12 H 2.751193 3.100613 4.281092 4.660484 4.184258 13 H 3.420897 2.524612 4.224074 5.049456 4.661047 14 H 1.089157 3.054690 3.443244 2.954415 2.182928 15 H 2.119223 3.703515 3.465877 2.203091 1.088086 16 H 2.119320 2.490891 2.801186 2.193416 1.089331 17 H 3.313243 4.082692 2.193518 1.089559 2.172496 18 H 2.683321 4.068729 2.168397 1.090597 2.209721 19 H 3.683664 3.775517 1.094502 2.148663 3.494842 20 H 3.192728 2.590001 1.092057 2.163037 2.844079 6 7 8 9 10 6 C 0.000000 7 C 1.675330 0.000000 8 H 2.281230 1.090027 0.000000 9 H 2.147220 1.090861 1.766792 0.000000 10 C 1.519315 2.625994 2.841630 2.684056 0.000000 11 H 2.149820 3.586459 3.858028 3.679901 1.090704 12 H 2.172158 2.869423 2.652678 3.060304 1.091028 13 H 2.153321 2.835629 3.144176 2.450319 1.089909 14 H 2.153429 2.800663 2.624473 3.712793 2.727028 15 H 3.419939 3.848154 4.062080 4.865808 4.628282 16 H 2.742234 3.308495 3.984962 4.087752 4.164883 17 H 4.024190 3.466819 3.840870 4.343232 5.480154 18 H 3.546739 2.811762 2.680378 3.842284 4.738141 19 H 3.595840 2.129023 2.472700 2.562096 4.748973 20 H 2.899462 2.154388 3.075189 2.489679 4.264517 11 12 13 14 15 11 H 0.000000 12 H 1.770443 0.000000 13 H 1.765820 1.770813 0.000000 14 H 3.096521 2.522645 3.722622 0.000000 15 H 4.855481 4.788003 5.519232 2.422796 0.000000 16 H 4.382646 4.709298 4.832736 3.054360 1.800887 17 H 6.071292 5.726684 6.021893 3.915380 2.519299 18 H 5.448572 4.664744 5.365907 2.848630 2.465171 19 H 5.667655 4.938072 4.879758 4.250591 4.306202 20 H 4.968102 4.813635 4.404131 4.114049 3.843687 16 17 18 19 20 16 H 0.000000 17 H 2.438218 0.000000 18 H 3.080731 1.765295 0.000000 19 H 3.817812 2.585036 2.455702 0.000000 20 H 2.672216 2.482450 3.069559 1.758812 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6408701 2.1380581 1.6289871 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.7058466822 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.815118 0.176472 -0.715553 2 H 2 1.4430 1.100 -0.997631 0.375156 1.372154 3 C 3 1.9255 1.100 1.626870 0.301877 0.470538 4 C 4 1.9255 1.100 1.410416 1.017867 -0.854074 5 C 5 1.9255 1.100 -0.131048 1.425194 -0.972293 6 C 6 1.9255 1.100 -0.934861 -0.375230 0.585254 7 C 7 1.9255 1.100 0.668026 -0.861384 0.618974 8 H 8 1.4430 1.100 0.827567 -1.631289 -0.135976 9 H 9 1.4430 1.100 0.694948 -1.335842 1.600882 10 C 10 1.9255 1.100 -1.855669 -1.564992 0.797143 11 H 11 1.4430 1.100 -2.894658 -1.233125 0.797238 12 H 12 1.4430 1.100 -1.731641 -2.313206 0.012837 13 H 13 1.4430 1.100 -1.648711 -2.033123 1.759392 14 H 14 1.4430 1.100 -1.042538 -0.468180 -1.563472 15 H 15 1.4430 1.100 -0.314814 1.805816 -1.974934 16 H 16 1.4430 1.100 -0.336620 2.179040 -0.213281 17 H 17 1.4430 1.100 1.978475 1.943539 -0.941142 18 H 18 1.4430 1.100 1.674594 0.376993 -1.696031 19 H 19 1.4430 1.100 2.648715 -0.088299 0.509658 20 H 20 1.4430 1.100 1.515990 0.996024 1.306274 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.29D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000032 0.000038 0.000061 Rot= 1.000000 -0.000060 -0.000086 0.000099 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5663628. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1374. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 1078 597. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1374. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1273 417. Error on total polarization charges = 0.00938 SCF Done: E(RB3LYP) = -274.436703218 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.91810701D+02 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 0.000058009 -0.000147208 0.000009593 2 1 0.000009336 -0.000000376 -0.000002035 3 6 -0.000003466 -0.000013946 0.000011889 4 6 0.000094485 0.000205264 0.000102051 5 6 0.000081017 -0.000103947 -0.000053961 6 6 -0.000103366 0.000022504 0.000027242 7 6 0.000001311 -0.000049443 -0.000303458 8 1 -0.000003685 0.000017873 -0.000032953 9 1 -0.000006059 -0.000019982 -0.000047784 10 6 -0.000104949 0.000075968 0.000191359 11 1 -0.000003630 0.000011937 0.000028070 12 1 -0.000022615 0.000006523 0.000018421 13 1 -0.000000654 0.000008386 0.000013460 14 1 0.000003543 -0.000015409 0.000007726 15 1 0.000005554 -0.000020480 -0.000005830 16 1 -0.000011167 -0.000013114 -0.000022014 17 1 -0.000009972 0.000014462 0.000032830 18 1 0.000026093 0.000041785 0.000015205 19 1 -0.000001083 -0.000001356 0.000004639 20 1 -0.000008702 -0.000019441 0.000005550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303458 RMS 0.000068258 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000250( 1) 3 C 1 0.000329( 2) 2 -0.000889( 20) 4 C 3 -0.000349( 3) 2 0.001468( 21) 1 0.000621( 38) 0 5 C 1 -0.000064( 4) 4 -0.001570( 22) 3 0.001434( 39) 0 6 C 1 0.000193( 5) 5 0.000897( 23) 4 0.001369( 40) 0 7 C 3 -0.000011( 6) 4 -0.001243( 24) 6 0.000695( 41) 0 8 H 7 0.000007( 7) 3 -0.000042( 25) 6 -0.000059( 42) 0 9 H 7 -0.000044( 8) 3 0.000063( 26) 6 -0.000064( 43) 0 10 C 6 0.000037( 9) 1 0.000448( 27) 2 -0.000745( 44) 0 11 H 10 0.000006( 10) 6 -0.000012( 28) 9 -0.000049( 45) 0 12 H 10 -0.000021( 11) 6 0.000042( 29) 11 -0.000013( 46) 0 13 H 10 0.000008( 12) 6 -0.000016( 30) 11 0.000021( 47) 0 14 H 1 -0.000004( 13) 5 0.000030( 31) 6 0.000016( 48) 0 15 H 5 -0.000003( 14) 1 -0.000020( 32) 4 -0.000037( 49) 0 16 H 5 -0.000022( 15) 1 -0.000011( 33) 4 -0.000034( 50) 0 17 H 4 0.000003( 16) 3 -0.000050( 34) 5 -0.000053( 51) 0 18 H 4 -0.000031( 17) 3 0.000026( 35) 5 -0.000076( 52) 0 19 H 3 -0.000000( 18) 4 0.000010( 36) 7 0.000001( 53) 0 20 H 3 -0.000008( 19) 4 0.000033( 37) 7 0.000025( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001570040 RMS 0.000503514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 100 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06446 NET REACTION COORDINATE UP TO THIS POINT = 3.34936 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814343 0.174308 -0.715380 2 1 0 -0.995819 0.375724 1.372445 3 6 0 1.626837 0.301640 0.470676 4 6 0 1.411818 1.021091 -0.852413 5 6 0 -0.129795 1.423373 -0.973169 6 6 0 -0.936432 -0.374880 0.585606 7 6 0 0.667989 -0.862095 0.614270 8 1 0 0.826968 -1.629173 -0.143655 9 1 0 0.693979 -1.340617 1.594236 10 6 0 -1.857283 -1.563802 0.800129 11 1 0 -2.895925 -1.230802 0.802359 12 1 0 -1.735840 -2.312458 0.015855 13 1 0 -1.648753 -2.031600 1.762196 14 1 0 -1.041366 -0.471538 -1.562454 15 1 0 -0.313896 1.802163 -1.976487 16 1 0 -0.338996 2.178024 -0.215867 17 1 0 1.978325 1.948091 -0.935191 18 1 0 1.679901 0.383097 -1.695317 19 1 0 2.648610 -0.088620 0.510408 20 1 0 1.514410 0.993246 1.308299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.105354 0.000000 3 C 2.717038 2.774346 0.000000 4 C 2.385710 3.341139 1.521317 0.000000 5 C 1.447488 2.710991 2.535494 1.597807 0.000000 6 C 1.417420 1.089059 2.653532 3.087217 2.512799 7 C 2.244862 2.208004 1.514691 2.500166 2.894786 8 H 2.504659 3.104952 2.178355 2.805046 3.304773 9 H 3.147119 2.418767 2.197640 3.475493 3.861323 10 C 2.530913 2.198051 3.965792 4.483256 3.879692 11 H 2.934425 2.552709 4.786832 5.134777 4.224762 12 H 2.750976 3.100692 4.283453 4.666282 4.184971 13 H 3.420622 2.524567 4.223923 5.051950 4.661147 14 H 1.089124 3.055088 3.442488 2.958076 2.183782 15 H 2.119139 3.703390 3.465057 2.202659 1.088128 16 H 2.119043 2.490469 2.802972 2.192951 1.089390 17 H 3.315662 4.079590 2.193355 1.089547 2.172773 18 H 2.687959 4.070712 2.168173 1.090592 2.208772 19 H 3.682897 3.773670 1.094488 2.149044 3.493803 20 H 3.192025 2.585865 1.092049 2.163325 2.844911 6 7 8 9 10 6 C 0.000000 7 C 1.677011 0.000000 8 H 2.283561 1.090016 0.000000 9 H 2.146677 1.090868 1.766697 0.000000 10 C 1.519053 2.627533 2.846086 2.681297 0.000000 11 H 2.149231 3.587868 3.861810 3.677844 1.090721 12 H 2.172068 2.870548 2.657124 3.056106 1.091017 13 H 2.153250 2.837740 3.150144 2.448277 1.089906 14 H 2.152793 2.795095 2.616062 3.705592 2.727738 15 H 3.419268 3.843747 4.054000 4.862401 4.628322 16 H 2.741643 3.308393 3.982391 4.089541 4.163977 17 H 4.025522 3.466260 3.840439 4.343173 5.482391 18 H 3.552793 2.812234 2.680369 3.842446 4.746508 19 H 3.597239 2.128829 2.473759 2.561790 4.750071 20 H 2.898393 2.154158 3.075359 2.490339 4.262047 11 12 13 14 15 11 H 0.000000 12 H 1.770414 0.000000 13 H 1.765787 1.770925 0.000000 14 H 3.099711 2.522368 3.722366 0.000000 15 H 4.856721 4.787636 5.518817 2.422881 0.000000 16 H 4.381183 4.708428 4.832094 3.053981 1.800468 17 H 6.073117 5.731648 6.022419 3.920025 2.521878 18 H 5.457219 4.675619 5.372625 2.855407 2.463338 19 H 5.668482 4.940996 4.879495 4.249624 4.305363 20 H 4.965221 4.812715 4.400150 4.113248 3.845370 16 17 18 19 20 16 H 0.000000 17 H 2.437267 0.000000 18 H 3.080013 1.765235 0.000000 19 H 3.819809 2.585968 2.454819 0.000000 20 H 2.676171 2.481973 3.069426 1.758828 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6478409 2.1356452 1.6284787 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.7013774777 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.814343 0.174308 -0.715380 2 H 2 1.4430 1.100 -0.995819 0.375724 1.372445 3 C 3 1.9255 1.100 1.626837 0.301640 0.470676 4 C 4 1.9255 1.100 1.411818 1.021091 -0.852413 5 C 5 1.9255 1.100 -0.129795 1.423373 -0.973169 6 C 6 1.9255 1.100 -0.936432 -0.374880 0.585606 7 C 7 1.9255 1.100 0.667989 -0.862095 0.614270 8 H 8 1.4430 1.100 0.826968 -1.629173 -0.143655 9 H 9 1.4430 1.100 0.693979 -1.340617 1.594236 10 C 10 1.9255 1.100 -1.857283 -1.563802 0.800129 11 H 11 1.4430 1.100 -2.895925 -1.230802 0.802359 12 H 12 1.4430 1.100 -1.735840 -2.312458 0.015855 13 H 13 1.4430 1.100 -1.648753 -2.031600 1.762196 14 H 14 1.4430 1.100 -1.041366 -0.471538 -1.562454 15 H 15 1.4430 1.100 -0.313896 1.802163 -1.976487 16 H 16 1.4430 1.100 -0.338996 2.178024 -0.215867 17 H 17 1.4430 1.100 1.978325 1.948091 -0.935191 18 H 18 1.4430 1.100 1.679901 0.383097 -1.695317 19 H 19 1.4430 1.100 2.648610 -0.088620 0.510408 20 H 20 1.4430 1.100 1.514410 0.993246 1.308299 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.29D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000033 0.000038 0.000060 Rot= 1.000000 -0.000075 -0.000087 0.000099 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5729772. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1380. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 983 475. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1356. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 1137 755. Error on total polarization charges = 0.00938 SCF Done: E(RB3LYP) = -274.436714483 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.91592428D+02 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 0.000055035 -0.000134131 0.000009792 2 1 0.000008158 -0.000000426 -0.000001746 3 6 -0.000002244 -0.000014583 0.000010275 4 6 0.000085336 0.000188624 0.000093826 5 6 0.000073502 -0.000090464 -0.000045229 6 6 -0.000095253 0.000019791 0.000024914 7 6 0.000001112 -0.000044001 -0.000276888 8 1 -0.000003055 0.000016283 -0.000028871 9 1 -0.000005702 -0.000017501 -0.000044334 10 6 -0.000094187 0.000067075 0.000169716 11 1 -0.000003900 0.000010582 0.000024448 12 1 -0.000019790 0.000005326 0.000016038 13 1 -0.000000876 0.000007478 0.000012057 14 1 0.000003173 -0.000013763 0.000007410 15 1 0.000005145 -0.000018414 -0.000004552 16 1 -0.000009993 -0.000013353 -0.000021380 17 1 -0.000010948 0.000011624 0.000030446 18 1 0.000023005 0.000040084 0.000015657 19 1 -0.000001017 -0.000001562 0.000003907 20 1 -0.000007501 -0.000018669 0.000004515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276888 RMS 0.000061923 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000224( 1) 3 C 1 0.000295( 2) 2 -0.000805( 20) 4 C 3 -0.000317( 3) 2 0.001307( 21) 1 0.000614( 38) 0 5 C 1 -0.000058( 4) 4 -0.001413( 22) 3 0.001267( 39) 0 6 C 1 0.000171( 5) 5 0.000815( 23) 4 0.001216( 40) 0 7 C 3 -0.000012( 6) 4 -0.001127( 24) 6 0.000624( 41) 0 8 H 7 0.000006( 7) 3 -0.000038( 25) 6 -0.000052( 42) 0 9 H 7 -0.000041( 8) 3 0.000057( 26) 6 -0.000056( 43) 0 10 C 6 0.000034( 9) 1 0.000394( 27) 2 -0.000662( 44) 0 11 H 10 0.000006( 10) 6 -0.000010( 28) 9 -0.000041( 45) 0 12 H 10 -0.000018( 11) 6 0.000037( 29) 11 -0.000011( 46) 0 13 H 10 0.000008( 12) 6 -0.000014( 30) 11 0.000019( 47) 0 14 H 1 -0.000004( 13) 5 0.000028( 31) 6 0.000014( 48) 0 15 H 5 -0.000003( 14) 1 -0.000018( 32) 4 -0.000033( 49) 0 16 H 5 -0.000022( 15) 1 -0.000010( 33) 4 -0.000031( 50) 0 17 H 4 0.000001( 16) 3 -0.000046( 34) 5 -0.000050( 51) 0 18 H 4 -0.000031( 17) 3 0.000025( 35) 5 -0.000069( 52) 0 19 H 3 -0.000000( 18) 4 0.000009( 36) 7 -0.000000( 53) 0 20 H 3 -0.000008( 19) 4 0.000031( 37) 7 0.000022( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001412913 RMS 0.000452035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 100 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 3.41381 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813536 0.172140 -0.715188 2 1 0 -0.994053 0.376254 1.372749 3 6 0 1.626822 0.301371 0.470797 4 6 0 1.413204 1.024367 -0.850707 5 6 0 -0.128546 1.421580 -0.973992 6 6 0 -0.938030 -0.374540 0.585959 7 6 0 0.667942 -0.862798 0.609543 8 1 0 0.826346 -1.627072 -0.151308 9 1 0 0.692971 -1.345351 1.587563 10 6 0 -1.858888 -1.562651 0.803042 11 1 0 -2.897192 -1.228558 0.807300 12 1 0 -1.739918 -2.311742 0.018818 13 1 0 -1.648865 -2.030107 1.764947 14 1 0 -1.040150 -0.474885 -1.561426 15 1 0 -0.312985 1.798553 -1.977977 16 1 0 -0.341411 2.177002 -0.218398 17 1 0 1.978115 1.952706 -0.929121 18 1 0 1.685220 0.389348 -1.694593 19 1 0 2.648511 -0.089013 0.511079 20 1 0 1.512907 0.990385 1.310343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.105642 0.000000 3 C 2.716359 2.772744 0.000000 4 C 2.388102 3.340463 1.521423 0.000000 5 C 1.448203 2.710904 2.534482 1.596863 0.000000 6 C 1.416807 1.088976 2.654917 3.090187 2.512919 7 C 2.240711 2.209063 1.514592 2.499828 2.891429 8 H 2.498867 3.106432 2.178685 2.804227 3.298925 9 H 3.142452 2.419942 2.197939 3.475552 3.859062 10 C 2.531261 2.198149 3.966754 4.487108 3.880408 11 H 2.936247 2.552860 4.787548 5.138499 4.226303 12 H 2.750749 3.100769 4.285742 4.672032 4.185676 13 H 3.420341 2.524514 4.223830 5.054476 4.661255 14 H 1.089088 3.055478 3.441691 2.961726 2.184646 15 H 2.119058 3.703262 3.464231 2.202233 1.088169 16 H 2.118767 2.490057 2.804804 2.192500 1.089448 17 H 3.318057 4.076467 2.193190 1.089535 2.173046 18 H 2.692619 4.072745 2.167963 1.090589 2.207830 19 H 3.682079 3.771899 1.094473 2.149433 3.492761 20 H 3.191338 2.581840 1.092041 2.163615 2.845783 6 7 8 9 10 6 C 0.000000 7 C 1.678719 0.000000 8 H 2.285918 1.090001 0.000000 9 H 2.146124 1.090874 1.766587 0.000000 10 C 1.518786 2.629089 2.850512 2.678559 0.000000 11 H 2.148640 3.589299 3.865551 3.675830 1.090739 12 H 2.171963 2.871618 2.661472 3.051856 1.091008 13 H 2.153184 2.839923 3.156128 2.446335 1.089902 14 H 2.152152 2.789473 2.607637 3.698317 2.728420 15 H 3.418594 3.839306 4.045948 4.858925 4.628345 16 H 2.741042 3.308272 3.979841 4.091260 4.163062 17 H 4.026840 3.465704 3.840100 4.343094 5.484589 18 H 3.558916 2.812786 2.680548 3.842692 4.754911 19 H 3.598668 2.128636 2.474806 2.561511 4.751158 20 H 2.897385 2.153920 3.075527 2.490945 4.259618 11 12 13 14 15 11 H 0.000000 12 H 1.770388 0.000000 13 H 1.765754 1.771038 0.000000 14 H 3.102820 2.522081 3.722097 0.000000 15 H 4.857911 4.787260 5.518396 2.422974 0.000000 16 H 4.379716 4.707538 4.831445 3.053598 1.800041 17 H 6.074884 5.736539 6.022938 3.924656 2.524481 18 H 5.465856 4.686495 5.379433 2.862214 2.461501 19 H 5.669315 4.943800 4.879290 4.248575 4.304505 20 H 4.962432 4.811751 4.396230 4.112440 3.847085 16 17 18 19 20 16 H 0.000000 17 H 2.436316 0.000000 18 H 3.079300 1.765169 0.000000 19 H 3.821858 2.586933 2.453925 0.000000 20 H 2.680224 2.481467 3.069295 1.758841 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6548447 2.1332227 1.6279732 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.6969049780 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.813536 0.172140 -0.715188 2 H 2 1.4430 1.100 -0.994053 0.376254 1.372749 3 C 3 1.9255 1.100 1.626822 0.301371 0.470797 4 C 4 1.9255 1.100 1.413204 1.024367 -0.850707 5 C 5 1.9255 1.100 -0.128546 1.421580 -0.973992 6 C 6 1.9255 1.100 -0.938030 -0.374540 0.585959 7 C 7 1.9255 1.100 0.667942 -0.862798 0.609543 8 H 8 1.4430 1.100 0.826346 -1.627072 -0.151308 9 H 9 1.4430 1.100 0.692971 -1.345351 1.587563 10 C 10 1.9255 1.100 -1.858888 -1.562651 0.803042 11 H 11 1.4430 1.100 -2.897192 -1.228558 0.807300 12 H 12 1.4430 1.100 -1.739918 -2.311742 0.018818 13 H 13 1.4430 1.100 -1.648865 -2.030107 1.764947 14 H 14 1.4430 1.100 -1.040150 -0.474885 -1.561426 15 H 15 1.4430 1.100 -0.312985 1.798553 -1.977977 16 H 16 1.4430 1.100 -0.341411 2.177002 -0.218398 17 H 17 1.4430 1.100 1.978115 1.952706 -0.929121 18 H 18 1.4430 1.100 1.685220 0.389348 -1.694593 19 H 19 1.4430 1.100 2.648511 -0.089013 0.511079 20 H 20 1.4430 1.100 1.512907 0.990385 1.310343 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.29D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000034 0.000038 0.000059 Rot= 1.000000 -0.000091 -0.000085 0.000096 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5738067. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1379. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 965 512. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1379. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1373 920. Error on total polarization charges = 0.00938 SCF Done: E(RB3LYP) = -274.436724647 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.91354774D+02 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 0.000052634 -0.000121857 0.000010072 2 1 0.000006835 -0.000000443 -0.000001483 3 6 -0.000001321 -0.000014147 0.000009458 4 6 0.000076294 0.000172346 0.000085758 5 6 0.000065961 -0.000077327 -0.000036951 6 6 -0.000087776 0.000016744 0.000021857 7 6 0.000001066 -0.000038026 -0.000249922 8 1 -0.000002302 0.000014775 -0.000025178 9 1 -0.000005362 -0.000015034 -0.000040593 10 6 -0.000083683 0.000057556 0.000147898 11 1 -0.000004122 0.000009202 0.000021022 12 1 -0.000017114 0.000004215 0.000013708 13 1 -0.000001003 0.000006499 0.000010544 14 1 0.000002997 -0.000012118 0.000007131 15 1 0.000004775 -0.000016474 -0.000003286 16 1 -0.000008675 -0.000013601 -0.000020935 17 1 -0.000011790 0.000008941 0.000028004 18 1 0.000019853 0.000038102 0.000015822 19 1 -0.000000961 -0.000001636 0.000003329 20 1 -0.000006308 -0.000017716 0.000003742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249922 RMS 0.000055654 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000197( 1) 3 C 1 0.000261( 2) 2 -0.000726( 20) 4 C 3 -0.000285( 3) 2 0.001147( 21) 1 0.000608( 38) 0 5 C 1 -0.000051( 4) 4 -0.001258( 22) 3 0.001099( 39) 0 6 C 1 0.000149( 5) 5 0.000737( 23) 4 0.001062( 40) 0 7 C 3 -0.000012( 6) 4 -0.001011( 24) 6 0.000553( 41) 0 8 H 7 0.000005( 7) 3 -0.000034( 25) 6 -0.000046( 42) 0 9 H 7 -0.000037( 8) 3 0.000050( 26) 6 -0.000049( 43) 0 10 C 6 0.000032( 9) 1 0.000340( 27) 2 -0.000578( 44) 0 11 H 10 0.000006( 10) 6 -0.000008( 28) 9 -0.000035( 45) 0 12 H 10 -0.000015( 11) 6 0.000033( 29) 11 -0.000009( 46) 0 13 H 10 0.000007( 12) 6 -0.000012( 30) 11 0.000017( 47) 0 14 H 1 -0.000004( 13) 5 0.000025( 31) 6 0.000012( 48) 0 15 H 5 -0.000003( 14) 1 -0.000016( 32) 4 -0.000029( 49) 0 16 H 5 -0.000022( 15) 1 -0.000009( 33) 4 -0.000028( 50) 0 17 H 4 -0.000002( 16) 3 -0.000041( 34) 5 -0.000047( 51) 0 18 H 4 -0.000030( 17) 3 0.000023( 35) 5 -0.000062( 52) 0 19 H 3 -0.000000( 18) 4 0.000008( 36) 7 -0.000001( 53) 0 20 H 3 -0.000008( 19) 4 0.000029( 37) 7 0.000020( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001257826 RMS 0.000401164 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 100 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 3.47826 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812687 0.169958 -0.714977 2 1 0 -0.992362 0.376735 1.373061 3 6 0 1.626823 0.301084 0.470914 4 6 0 1.414574 1.027709 -0.848948 5 6 0 -0.127299 1.419817 -0.974757 6 6 0 -0.939668 -0.374218 0.586306 7 6 0 0.667889 -0.863482 0.604799 8 1 0 0.825718 -1.624974 -0.158930 9 1 0 0.691916 -1.350028 1.580869 10 6 0 -1.860485 -1.561560 0.805860 11 1 0 -2.898463 -1.226425 0.812049 12 1 0 -1.743872 -2.311068 0.021693 13 1 0 -1.649041 -2.028675 1.767616 14 1 0 -1.038843 -0.478237 -1.560391 15 1 0 -0.312081 1.794980 -1.979401 16 1 0 -0.343879 2.175976 -0.220877 17 1 0 1.977843 1.957395 -0.922923 18 1 0 1.690551 0.395757 -1.693847 19 1 0 2.648415 -0.089461 0.511690 20 1 0 1.511472 0.987452 1.312419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.105930 0.000000 3 C 2.715648 2.771232 0.000000 4 C 2.390477 3.339825 1.521535 0.000000 5 C 1.448927 2.710831 2.533471 1.595917 0.000000 6 C 1.416189 1.088894 2.656356 3.093188 2.513050 7 C 2.236495 2.210158 1.514495 2.499504 2.888039 8 H 2.493059 3.107933 2.179031 2.803498 3.293109 9 H 3.137690 2.421092 2.198231 3.475612 3.856731 10 C 2.531597 2.198259 3.967739 4.490959 3.881126 11 H 2.938053 2.553052 4.788306 5.142210 4.227839 12 H 2.750505 3.100846 4.287974 4.677737 4.186373 13 H 3.420050 2.524460 4.223802 5.057038 4.661374 14 H 1.089049 3.055860 3.440832 2.965347 2.185518 15 H 2.118979 3.703134 3.463397 2.201810 1.088210 16 H 2.118496 2.489666 2.806682 2.192065 1.089503 17 H 3.320426 4.073346 2.193025 1.089523 2.173316 18 H 2.697290 4.074839 2.167767 1.090587 2.206891 19 H 3.681201 3.770220 1.094458 2.149830 3.491710 20 H 3.190665 2.577952 1.092034 2.163912 2.846697 6 7 8 9 10 6 C 0.000000 7 C 1.680464 0.000000 8 H 2.288308 1.089983 0.000000 9 H 2.145560 1.090880 1.766465 0.000000 10 C 1.518515 2.630668 2.854913 2.675843 0.000000 11 H 2.148044 3.590758 3.869259 3.673852 1.090758 12 H 2.171847 2.872648 2.665734 3.047571 1.090999 13 H 2.153121 2.842179 3.162117 2.444487 1.089899 14 H 2.151503 2.783773 2.599170 3.690943 2.729071 15 H 3.417915 3.834820 4.037919 4.855369 4.628348 16 H 2.740438 3.308129 3.977313 4.092904 4.162146 17 H 4.028159 3.465149 3.839850 4.342997 5.486756 18 H 3.565111 2.813413 2.680907 3.843020 4.763348 19 H 3.600139 2.128441 2.475835 2.561261 4.752241 20 H 2.896459 2.153675 3.075694 2.491495 4.257248 11 12 13 14 15 11 H 0.000000 12 H 1.770365 0.000000 13 H 1.765721 1.771154 0.000000 14 H 3.105872 2.521770 3.721805 0.000000 15 H 4.859059 4.786861 5.517965 2.423071 0.000000 16 H 4.378261 4.706632 4.830802 3.053215 1.799604 17 H 6.076611 5.741362 6.023457 3.929258 2.527108 18 H 5.474490 4.697365 5.386323 2.869019 2.459655 19 H 5.670164 4.946496 4.879143 4.247416 4.303626 20 H 4.959753 4.810766 4.392388 4.111616 3.848834 16 17 18 19 20 16 H 0.000000 17 H 2.435372 0.000000 18 H 3.078591 1.765099 0.000000 19 H 3.823962 2.587934 2.453026 0.000000 20 H 2.684383 2.480936 3.069170 1.758849 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6619013 2.1307815 1.6274685 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.6923715332 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.812687 0.169958 -0.714977 2 H 2 1.4430 1.100 -0.992362 0.376735 1.373061 3 C 3 1.9255 1.100 1.626823 0.301084 0.470914 4 C 4 1.9255 1.100 1.414574 1.027709 -0.848948 5 C 5 1.9255 1.100 -0.127299 1.419817 -0.974757 6 C 6 1.9255 1.100 -0.939668 -0.374218 0.586306 7 C 7 1.9255 1.100 0.667889 -0.863482 0.604799 8 H 8 1.4430 1.100 0.825718 -1.624974 -0.158930 9 H 9 1.4430 1.100 0.691916 -1.350028 1.580869 10 C 10 1.9255 1.100 -1.860485 -1.561560 0.805860 11 H 11 1.4430 1.100 -2.898463 -1.226425 0.812049 12 H 12 1.4430 1.100 -1.743872 -2.311068 0.021693 13 H 13 1.4430 1.100 -1.649041 -2.028675 1.767616 14 H 14 1.4430 1.100 -1.038843 -0.478237 -1.560391 15 H 15 1.4430 1.100 -0.312081 1.794980 -1.979401 16 H 16 1.4430 1.100 -0.343879 2.175976 -0.220877 17 H 17 1.4430 1.100 1.977843 1.957395 -0.922923 18 H 18 1.4430 1.100 1.690551 0.395757 -1.693847 19 H 19 1.4430 1.100 2.648415 -0.089461 0.511690 20 H 20 1.4430 1.100 1.511472 0.987452 1.312419 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.29D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000034 0.000037 0.000058 Rot= 1.000000 -0.000108 -0.000077 0.000088 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5746368. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1375. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1093 733. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1375. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1305 322. Error on total polarization charges = 0.00937 SCF Done: E(RB3LYP) = -274.436733736 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.91098904D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=653394279. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 9.89D-02 1.54D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 4.14D-03 9.82D-03. 57 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 5.03D-05 1.05D-03. 57 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 2.12D-07 4.56D-05. 57 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 3.15D-10 1.61D-06. 31 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 3.83D-13 7.03D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 4.05D-16 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 318 with 63 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 0.000050885 -0.000110745 0.000012398 2 1 0.000005423 -0.000000527 -0.000001157 3 6 -0.000000727 -0.000012568 0.000009347 4 6 0.000067354 0.000155864 0.000077547 5 6 0.000058358 -0.000064550 -0.000029335 6 6 -0.000080661 0.000013614 0.000018449 7 6 0.000001292 -0.000031625 -0.000222697 8 1 -0.000001792 0.000014011 -0.000023646 9 1 -0.000005081 -0.000012655 -0.000036652 10 6 -0.000073286 0.000047705 0.000126267 11 1 -0.000004237 0.000007776 0.000017770 12 1 -0.000014550 0.000003192 0.000011383 13 1 -0.000001019 0.000005457 0.000008956 14 1 0.000002892 -0.000010443 0.000006903 15 1 0.000004442 -0.000014650 -0.000001965 16 1 -0.000007202 -0.000013981 -0.000020417 17 1 -0.000012470 0.000006486 0.000025464 18 1 0.000016657 0.000035654 0.000015653 19 1 -0.000000914 -0.000001568 0.000002876 20 1 -0.000005363 -0.000016446 0.000002856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222697 RMS 0.000049489 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000172( 1) 3 C 1 0.000227( 2) 2 -0.000640( 20) 4 C 3 -0.000252( 3) 2 0.000995( 21) 1 0.000607( 38) 0 5 C 1 -0.000044( 4) 4 -0.001103( 22) 3 0.000931( 39) 0 6 C 1 0.000128( 5) 5 0.000658( 23) 4 0.000907( 40) 0 7 C 3 -0.000015( 6) 4 -0.000907( 24) 6 0.000489( 41) 0 8 H 7 0.000005( 7) 3 -0.000033( 25) 6 -0.000043( 42) 0 9 H 7 -0.000034( 8) 3 0.000044( 26) 6 -0.000042( 43) 0 10 C 6 0.000031( 9) 1 0.000286( 27) 2 -0.000494( 44) 0 11 H 10 0.000005( 10) 6 -0.000007( 28) 9 -0.000029( 45) 0 12 H 10 -0.000012( 11) 6 0.000028( 29) 11 -0.000008( 46) 0 13 H 10 0.000006( 12) 6 -0.000009( 30) 11 0.000015( 47) 0 14 H 1 -0.000004( 13) 5 0.000023( 31) 6 0.000010( 48) 0 15 H 5 -0.000004( 14) 1 -0.000013( 32) 4 -0.000026( 49) 0 16 H 5 -0.000022( 15) 1 -0.000008( 33) 4 -0.000025( 50) 0 17 H 4 -0.000004( 16) 3 -0.000037( 34) 5 -0.000043( 51) 0 18 H 4 -0.000030( 17) 3 0.000022( 35) 5 -0.000055( 52) 0 19 H 3 -0.000000( 18) 4 0.000007( 36) 7 -0.000001( 53) 0 20 H 3 -0.000008( 19) 4 0.000026( 37) 7 0.000017( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001103345 RMS 0.000351762 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 100 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 3.54271 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001371 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991085 0.317908 -0.671221 2 1 0 -0.991024 0.314946 1.336300 3 6 0 1.631563 0.315468 0.502136 4 6 0 1.413526 0.978697 -0.851684 5 6 0 -0.088467 1.380142 -1.057361 6 6 0 -0.833440 -0.444791 0.545682 7 6 0 0.684186 -0.855928 0.724387 8 1 0 0.888300 -1.665792 0.020458 9 1 0 0.776521 -1.263760 1.730647 10 6 0 -1.813427 -1.600468 0.730495 11 1 0 -2.846631 -1.256888 0.664841 12 1 0 -1.653418 -2.368631 -0.028072 13 1 0 -1.668804 -2.056157 1.709882 14 1 0 -1.819425 0.073250 -1.336527 15 1 0 -0.298082 1.748264 -2.058891 16 1 0 -0.296121 2.204776 -0.351496 17 1 0 2.010836 1.883046 -0.960390 18 1 0 1.688868 0.303115 -1.663852 19 1 0 2.660939 -0.049868 0.556724 20 1 0 1.514017 1.049835 1.303931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.007523 0.000000 3 C 2.873161 2.752053 0.000000 4 C 2.500273 3.318088 1.523234 0.000000 5 C 1.446431 2.771077 2.554225 1.568262 0.000000 6 C 1.444789 1.107750 2.579948 3.004631 2.540691 7 C 2.476317 2.133474 1.522855 2.526220 2.961693 8 H 2.818789 3.030944 2.170218 2.833694 3.375423 9 H 3.375659 2.402507 2.175844 3.478911 3.938453 10 C 2.514204 2.170750 3.948534 4.423642 3.880200 11 H 2.776346 2.522855 4.749000 5.044465 4.186570 12 H 2.840742 3.082508 4.275116 4.614010 4.190681 13 H 3.430035 2.494209 4.239774 5.027199 4.686497 14 H 1.090247 2.808678 3.917738 3.392179 2.186805 15 H 2.109929 3.749920 3.512164 2.231409 1.087435 16 H 2.036042 2.627357 2.830925 2.162487 1.105164 17 H 3.397765 4.092052 2.177184 1.089240 2.160877 18 H 2.857916 4.022795 2.166782 1.091715 2.164888 19 H 3.870450 3.752021 1.093648 2.144201 3.494200 20 H 3.272991 2.610812 1.093611 2.159128 2.872761 6 7 8 9 10 6 C 0.000000 7 C 1.582453 0.000000 8 H 2.175108 1.092272 0.000000 9 H 2.160284 1.089684 1.760360 0.000000 10 C 1.526473 2.606233 2.794234 2.796696 0.000000 11 H 2.174083 3.554010 3.812105 3.776668 1.090811 12 H 2.168575 2.884243 2.637550 3.196629 1.091375 13 H 2.156315 2.819276 3.089550 2.570592 1.089847 14 H 2.187063 3.373248 3.492484 4.234865 2.659689 15 H 3.446723 3.936153 4.169769 4.958595 4.614212 16 H 2.848481 3.389164 4.064787 4.185286 4.237074 17 H 3.972026 3.478570 3.849208 4.320602 5.442329 18 H 3.435614 2.838389 2.711901 3.848389 4.650010 19 H 3.516642 2.141354 2.457853 2.530348 4.738619 20 H 2.884337 2.157874 3.068135 2.465504 4.292414 11 12 13 14 15 11 H 0.000000 12 H 1.771964 0.000000 13 H 1.765848 1.765887 0.000000 14 H 2.613406 2.775318 3.719901 0.000000 15 H 4.790068 4.786438 5.527762 2.375282 0.000000 16 H 4.418275 4.781517 4.928396 2.798954 1.767373 17 H 6.007957 5.689704 6.015599 4.252968 2.560464 18 H 5.331714 4.580926 5.312458 3.531020 2.488470 19 H 5.639319 4.932781 4.909343 4.865513 4.339416 20 H 4.974400 4.846936 4.465684 4.363206 3.883308 16 17 18 19 20 16 H 0.000000 17 H 2.407553 0.000000 18 H 3.046108 1.759178 0.000000 19 H 3.827857 2.541737 2.449587 0.000000 20 H 2.711259 2.463376 3.065274 1.755875 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3755412 2.1930674 1.5922898 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.0818321203 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.991085 0.317908 -0.671221 2 H 2 1.4430 1.100 -0.991024 0.314946 1.336300 3 C 3 1.9255 1.100 1.631563 0.315468 0.502136 4 C 4 1.9255 1.100 1.413526 0.978697 -0.851684 5 C 5 1.9255 1.100 -0.088467 1.380142 -1.057361 6 C 6 1.9255 1.100 -0.833440 -0.444791 0.545682 7 C 7 1.9255 1.100 0.684186 -0.855928 0.724387 8 H 8 1.4430 1.100 0.888300 -1.665792 0.020458 9 H 9 1.4430 1.100 0.776521 -1.263760 1.730647 10 C 10 1.9255 1.100 -1.813427 -1.600468 0.730495 11 H 11 1.4430 1.100 -2.846631 -1.256888 0.664841 12 H 12 1.4430 1.100 -1.653418 -2.368631 -0.028072 13 H 13 1.4430 1.100 -1.668804 -2.056157 1.709882 14 H 14 1.4430 1.100 -1.819425 0.073250 -1.336527 15 H 15 1.4430 1.100 -0.298082 1.748264 -2.058891 16 H 16 1.4430 1.100 -0.296121 2.204776 -0.351496 17 H 17 1.4430 1.100 2.010836 1.883046 -0.960390 18 H 18 1.4430 1.100 1.688868 0.303115 -1.663852 19 H 19 1.4430 1.100 2.660939 -0.049868 0.556724 20 H 20 1.4430 1.100 1.514017 1.049835 1.303931 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.52D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.006846 0.005713 0.001330 Rot= 1.000000 0.000815 0.000225 -0.000225 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5838075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 1381. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1383 417. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 1381. Iteration 1 A^-1*A deviation from orthogonality is 1.02D-14 for 1349 1322. Error on total polarization charges = 0.00967 SCF Done: E(RB3LYP) = -274.431277215 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.81206170D+02 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 -0.000415517 0.000436118 0.000310938 2 1 -0.000046042 -0.000042852 -0.000009088 3 6 0.000038056 0.000052870 0.000082953 4 6 -0.000018914 0.000140011 0.000049711 5 6 0.000230614 -0.000310042 -0.000373953 6 6 0.000305175 -0.000341473 -0.000190468 7 6 -0.000009519 0.000013107 0.000122824 8 1 0.000044095 -0.000039480 0.000008779 9 1 0.000003864 0.000011847 0.000019983 10 6 0.000005859 -0.000120469 -0.000084865 11 1 0.000001508 0.000019738 -0.000030312 12 1 -0.000019219 -0.000049692 -0.000008977 13 1 -0.000006173 -0.000004540 -0.000007417 14 1 -0.000096781 0.000214639 0.000204569 15 1 0.000006595 -0.000056220 -0.000041697 16 1 -0.000070019 0.000015213 -0.000115941 17 1 0.000009695 -0.000001532 0.000021507 18 1 0.000024060 0.000023512 0.000014893 19 1 -0.000001651 0.000017043 0.000022236 20 1 0.000014315 0.000022202 0.000004327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436118 RMS 0.000141545 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000050( 1) 3 C 1 0.000065( 2) 2 0.000616( 20) 4 C 3 0.000288( 3) 2 -0.000357( 21) 1 -0.000016( 38) 0 5 C 1 -0.000029( 4) 4 0.000003( 22) 3 -0.000922( 39) 0 6 C 1 -0.000026( 5) 5 0.000174( 23) 4 -0.002331( 40) 0 7 C 3 0.000009( 6) 4 0.000693( 24) 6 -0.000196( 41) 0 8 H 7 0.000032( 7) 3 -0.000016( 25) 6 0.000096( 42) 0 9 H 7 0.000022( 8) 3 -0.000037( 26) 6 0.000043( 43) 0 10 C 6 0.000113( 9) 1 -0.000280( 27) 2 0.000284( 44) 0 11 H 10 0.000007( 10) 6 -0.000049( 28) 9 0.000057( 45) 0 12 H 10 0.000038( 11) 6 0.000078( 29) 11 0.000009( 46) 0 13 H 10 -0.000006( 12) 6 0.000018( 30) 11 -0.000003( 47) 0 14 H 1 -0.000105( 13) 5 0.000013( 31) 6 -0.000532( 48) 0 15 H 5 0.000018( 14) 1 -0.000073( 32) 4 -0.000110( 49) 0 16 H 5 -0.000050( 15) 1 0.000025( 33) 4 -0.000254( 50) 0 17 H 4 0.000002( 16) 3 -0.000049( 34) 5 -0.000000( 51) 0 18 H 4 -0.000020( 17) 3 0.000001( 35) 5 -0.000060( 52) 0 19 H 3 -0.000006( 18) 4 0.000031( 36) 7 0.000045( 53) 0 20 H 3 0.000017( 19) 4 -0.000021( 37) 7 -0.000036( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002330651 RMS 0.000385403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 100 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06447 NET REACTION COORDINATE UP TO THIS POINT = 0.06447 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993428 0.320591 -0.669080 2 1 0 -0.993482 0.313886 1.334234 3 6 0 1.631738 0.315819 0.502625 4 6 0 1.413493 0.979549 -0.851307 5 6 0 -0.086893 1.378008 -1.059684 6 6 0 -0.831574 -0.446906 0.544431 7 6 0 0.684175 -0.855895 0.725268 8 1 0 0.889707 -1.666228 0.022084 9 1 0 0.777772 -1.263038 1.731699 10 6 0 -1.813374 -1.601216 0.729802 11 1 0 -2.846130 -1.256396 0.663359 12 1 0 -1.653950 -2.370210 -0.028077 13 1 0 -1.669470 -2.056260 1.709576 14 1 0 -1.832810 0.088084 -1.325122 15 1 0 -0.297761 1.744136 -2.061863 16 1 0 -0.300132 2.205511 -0.357755 17 1 0 2.011374 1.883666 -0.958862 18 1 0 1.690641 0.304322 -1.663249 19 1 0 2.661193 -0.048867 0.557762 20 1 0 1.513790 1.050354 1.304301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.003326 0.000000 3 C 2.874789 2.753789 0.000000 4 C 2.502140 3.318618 1.523581 0.000000 5 C 1.446551 2.772202 2.553966 1.566317 0.000000 6 C 1.444942 1.108516 2.579031 3.003862 2.541269 7 C 2.478443 2.133953 1.523273 2.527123 2.961574 8 H 2.823359 3.031334 2.170263 2.835013 3.375106 9 H 3.377688 2.404581 2.175471 3.479262 3.938857 10 C 2.514463 2.169142 3.949105 4.424130 3.880564 11 H 2.773947 2.519556 4.748578 5.043615 4.185971 12 H 2.843868 3.081636 4.276931 4.616038 4.191542 13 H 3.429936 2.493077 4.240456 5.027815 4.686955 14 H 1.090418 2.797791 3.923724 3.399661 2.186913 15 H 2.109568 3.750083 3.512784 2.231239 1.087602 16 H 2.032365 2.630933 2.836073 2.164044 1.105865 17 H 3.399413 4.092878 2.176743 1.089245 2.160689 18 H 2.862318 4.023619 2.166705 1.091784 2.162572 19 H 3.872712 3.753817 1.093533 2.144731 3.493434 20 H 3.273062 2.613368 1.093681 2.159101 2.873668 6 7 8 9 10 6 C 0.000000 7 C 1.580338 0.000000 8 H 2.173108 1.092406 0.000000 9 H 2.160017 1.089693 1.760078 0.000000 10 C 1.526671 2.606391 2.794948 2.798607 0.000000 11 H 2.174363 3.553489 3.812567 3.778103 1.090825 12 H 2.168679 2.885742 2.639753 3.199362 1.091398 13 H 2.156305 2.819465 3.090168 2.572680 1.089831 14 H 2.187217 3.380889 3.507801 4.240852 2.660230 15 H 3.446504 3.936046 4.169352 4.958930 4.613226 16 H 2.851611 3.393229 4.068213 4.190290 4.238379 17 H 3.971625 3.478928 3.849953 4.320027 5.442856 18 H 3.435078 2.839735 2.713837 3.849107 4.651440 19 H 3.515399 2.141950 2.457839 2.529745 4.739318 20 H 2.884427 2.158084 3.068123 2.464990 4.293122 11 12 13 14 15 11 H 0.000000 12 H 1.771992 0.000000 13 H 1.766035 1.765855 0.000000 14 H 2.605475 2.785234 3.719447 0.000000 15 H 4.787924 4.785748 5.527056 2.375220 0.000000 16 H 4.416965 4.783172 4.930683 2.787185 1.765462 17 H 6.007240 5.691785 6.015994 4.258639 2.562846 18 H 5.332095 4.584016 5.314005 3.546237 2.487106 19 H 5.639138 4.934805 4.910289 4.874430 4.339666 20 H 4.974013 4.848718 4.466368 4.363435 3.885114 16 17 18 19 20 16 H 0.000000 17 H 2.409973 0.000000 18 H 3.046639 1.758794 0.000000 19 H 3.832732 2.541082 2.449410 0.000000 20 H 2.717928 2.462499 3.064995 1.755602 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3740501 2.1931539 1.5914221 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.0651991412 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.993428 0.320591 -0.669080 2 H 2 1.4430 1.100 -0.993482 0.313886 1.334234 3 C 3 1.9255 1.100 1.631738 0.315819 0.502625 4 C 4 1.9255 1.100 1.413493 0.979549 -0.851307 5 C 5 1.9255 1.100 -0.086893 1.378008 -1.059684 6 C 6 1.9255 1.100 -0.831574 -0.446906 0.544431 7 C 7 1.9255 1.100 0.684175 -0.855895 0.725268 8 H 8 1.4430 1.100 0.889707 -1.666228 0.022084 9 H 9 1.4430 1.100 0.777772 -1.263038 1.731699 10 C 10 1.9255 1.100 -1.813374 -1.601216 0.729802 11 H 11 1.4430 1.100 -2.846130 -1.256396 0.663359 12 H 12 1.4430 1.100 -1.653950 -2.370210 -0.028077 13 H 13 1.4430 1.100 -1.669470 -2.056260 1.709576 14 H 14 1.4430 1.100 -1.832810 0.088084 -1.325122 15 H 15 1.4430 1.100 -0.297761 1.744136 -2.061863 16 H 16 1.4430 1.100 -0.300132 2.205511 -0.357755 17 H 17 1.4430 1.100 2.011374 1.883666 -0.958862 18 H 18 1.4430 1.100 1.690641 0.304322 -1.663249 19 H 19 1.4430 1.100 2.661193 -0.048867 0.557762 20 H 20 1.4430 1.100 1.513790 1.050354 1.304301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.52D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000261 0.000219 0.000078 Rot= 1.000000 -0.000008 -0.000026 -0.000011 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5871603. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1390. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1368 772. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1390. Iteration 1 A^-1*A deviation from orthogonality is 1.24D-13 for 1353 1326. Error on total polarization charges = 0.00967 SCF Done: E(RB3LYP) = -274.431314698 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.80112429D+02 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 -0.000699815 0.000620376 0.000426424 2 1 -0.000063610 -0.000008285 -0.000064117 3 6 0.000030322 0.000099648 0.000124644 4 6 -0.000006928 0.000199945 0.000078656 5 6 0.000358158 -0.000561637 -0.000525385 6 6 0.000447820 -0.000501167 -0.000346849 7 6 -0.000006462 0.000016404 0.000209937 8 1 0.000023869 -0.000007543 0.000035873 9 1 0.000021415 0.000014452 0.000022858 10 6 0.000040135 -0.000195889 -0.000167795 11 1 0.000011743 0.000013908 -0.000029627 12 1 -0.000008136 -0.000022466 0.000004425 13 1 -0.000015413 0.000004069 -0.000004478 14 1 -0.000119596 0.000369663 0.000372735 15 1 0.000015496 -0.000080925 -0.000061878 16 1 -0.000080602 -0.000013407 -0.000144678 17 1 0.000009560 0.000010559 0.000028146 18 1 0.000044914 0.000018428 0.000013629 19 1 0.000004205 0.000016528 0.000021270 20 1 -0.000007075 0.000007339 0.000006210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000699815 RMS 0.000219061 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000000( 1) 3 C 1 0.000060( 2) 2 0.001099( 20) 4 C 3 0.000459( 3) 2 -0.000387( 21) 1 -0.000066( 38) 0 5 C 1 -0.000136( 4) 4 -0.000084( 22) 3 -0.001499( 39) 0 6 C 1 -0.000086( 5) 5 -0.000112( 23) 4 -0.003673( 40) 0 7 C 3 -0.000003( 6) 4 0.000999( 24) 6 -0.000355( 41) 0 8 H 7 -0.000013( 7) 3 0.000002( 25) 6 0.000080( 42) 0 9 H 7 0.000030( 8) 3 -0.000071( 26) 6 0.000036( 43) 0 10 C 6 0.000110( 9) 1 -0.000373( 27) 2 0.000536( 44) 0 11 H 10 -0.000005( 10) 6 -0.000044( 28) 9 0.000088( 45) 0 12 H 10 0.000012( 11) 6 0.000041( 29) 11 0.000015( 46) 0 13 H 10 -0.000008( 12) 6 0.000019( 30) 11 0.000022( 47) 0 14 H 1 -0.000228( 13) 5 0.000020( 31) 6 -0.000883( 48) 0 15 H 5 0.000027( 14) 1 -0.000097( 32) 4 -0.000167( 49) 0 16 H 5 -0.000088( 15) 1 0.000004( 33) 4 -0.000283( 50) 0 17 H 4 0.000011( 16) 3 -0.000058( 34) 5 -0.000018( 51) 0 18 H 4 -0.000010( 17) 3 -0.000015( 35) 5 -0.000094( 52) 0 19 H 3 -0.000001( 18) 4 0.000027( 36) 7 0.000047( 53) 0 20 H 3 0.000010( 19) 4 -0.000005( 37) 7 0.000011( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003672944 RMS 0.000607374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 100 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06436 NET REACTION COORDINATE UP TO THIS POINT = 0.12882 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995771 0.323220 -0.666998 2 1 0 -0.996205 0.313509 1.331479 3 6 0 1.631880 0.316167 0.503102 4 6 0 1.413488 0.980308 -0.850977 5 6 0 -0.085301 1.375724 -1.061867 6 6 0 -0.829740 -0.448928 0.543062 7 6 0 0.684083 -0.855792 0.726160 8 1 0 0.890781 -1.666531 0.023668 9 1 0 0.778985 -1.262325 1.732721 10 6 0 -1.813224 -1.601904 0.729147 11 1 0 -2.845572 -1.255995 0.661931 12 1 0 -1.654178 -2.371600 -0.028035 13 1 0 -1.670042 -2.056160 1.709371 14 1 0 -1.846105 0.103437 -1.313275 15 1 0 -0.297370 1.740262 -2.064563 16 1 0 -0.303947 2.205742 -0.363528 17 1 0 2.011851 1.884244 -0.957477 18 1 0 1.692518 0.305334 -1.662612 19 1 0 2.661390 -0.047969 0.558788 20 1 0 1.513410 1.050781 1.304690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.998501 0.000000 3 C 2.876410 2.755549 0.000000 4 C 2.504025 3.318788 1.523912 0.000000 5 C 1.446596 2.772391 2.553527 1.564352 0.000000 6 C 1.445000 1.109334 2.578088 3.003020 2.541524 7 C 2.480497 2.134723 1.523667 2.527974 2.961191 8 H 2.827580 3.031772 2.170294 2.836192 3.374380 9 H 3.379699 2.407395 2.175093 3.479582 3.939038 10 C 2.514668 2.167747 3.949536 4.424509 3.880685 11 H 2.771595 2.516306 4.748104 5.042770 4.185274 12 H 2.846723 3.080749 4.278362 4.617694 4.191971 13 H 3.429755 2.492426 4.240956 5.028288 4.687109 14 H 1.090434 2.785890 3.929486 3.406988 2.186858 15 H 2.109255 3.749279 3.513254 2.230999 1.087778 16 H 2.028449 2.633024 2.840593 2.165382 1.106533 17 H 3.401023 4.093279 2.176358 1.089257 2.160448 18 H 2.866787 4.024163 2.166590 1.091880 2.160387 19 H 3.874940 3.755759 1.093429 2.145239 3.492526 20 H 3.273054 2.615809 1.093726 2.159131 2.874379 6 7 8 9 10 6 C 0.000000 7 C 1.578202 0.000000 8 H 2.170833 1.092482 0.000000 9 H 2.159838 1.089698 1.759756 0.000000 10 C 1.526834 2.606383 2.795267 2.800361 0.000000 11 H 2.174642 3.552851 3.812643 3.779424 1.090831 12 H 2.168529 2.886858 2.641328 3.201724 1.091353 13 H 2.156288 2.819485 3.090504 2.574579 1.089811 14 H 2.187257 3.388402 3.522889 4.246704 2.660969 15 H 3.446111 3.935845 4.168771 4.959177 4.612234 16 H 2.854057 3.396559 4.070848 4.194580 4.239106 17 H 3.971139 3.479281 3.850643 4.319493 5.443264 18 H 3.434486 2.841019 2.715617 3.849725 4.652773 19 H 3.514115 2.142507 2.457876 2.529077 4.739822 20 H 2.884364 2.158124 3.067975 2.464356 4.293539 11 12 13 14 15 11 H 0.000000 12 H 1.772018 0.000000 13 H 1.766143 1.765880 0.000000 14 H 2.597774 2.795441 3.719038 0.000000 15 H 4.785881 4.784954 5.526267 2.375333 0.000000 16 H 4.415320 4.784114 4.932234 2.774879 1.763586 17 H 6.006508 5.693491 6.016244 4.263999 2.564931 18 H 5.332496 4.586741 5.315424 3.561552 2.486009 19 H 5.638847 4.936371 4.911006 4.883140 4.339816 20 H 4.973437 4.849996 4.466679 4.363203 3.886666 16 17 18 19 20 16 H 0.000000 17 H 2.412273 0.000000 18 H 3.047138 1.758450 0.000000 19 H 3.837071 2.540553 2.449113 0.000000 20 H 2.723908 2.461809 3.064743 1.755415 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3729610 2.1933960 1.5907005 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.0604053917 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.995771 0.323220 -0.666998 2 H 2 1.4430 1.100 -0.996205 0.313509 1.331479 3 C 3 1.9255 1.100 1.631880 0.316167 0.503102 4 C 4 1.9255 1.100 1.413488 0.980308 -0.850977 5 C 5 1.9255 1.100 -0.085301 1.375724 -1.061867 6 C 6 1.9255 1.100 -0.829740 -0.448928 0.543062 7 C 7 1.9255 1.100 0.684083 -0.855792 0.726160 8 H 8 1.4430 1.100 0.890781 -1.666531 0.023668 9 H 9 1.4430 1.100 0.778985 -1.262325 1.732721 10 C 10 1.9255 1.100 -1.813224 -1.601904 0.729147 11 H 11 1.4430 1.100 -2.845572 -1.255995 0.661931 12 H 12 1.4430 1.100 -1.654178 -2.371600 -0.028035 13 H 13 1.4430 1.100 -1.670042 -2.056160 1.709371 14 H 14 1.4430 1.100 -1.846105 0.103437 -1.313275 15 H 15 1.4430 1.100 -0.297370 1.740262 -2.064563 16 H 16 1.4430 1.100 -0.303947 2.205742 -0.363528 17 H 17 1.4430 1.100 2.011851 1.884244 -0.957477 18 H 18 1.4430 1.100 1.692518 0.305334 -1.662612 19 H 19 1.4430 1.100 2.661390 -0.047969 0.558788 20 H 20 1.4430 1.100 1.513410 1.050781 1.304690 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.52D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000260 0.000235 0.000087 Rot= 1.000000 -0.000003 -0.000026 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5922075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1392. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1404 923. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1392. Iteration 1 A^-1*A deviation from orthogonality is 6.94D-15 for 1212 1191. Error on total polarization charges = 0.00967 SCF Done: E(RB3LYP) = -274.431368891 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.79068597D+02 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 -0.000916211 0.000861738 0.000605305 2 1 -0.000089532 -0.000011341 -0.000092346 3 6 0.000044297 0.000119009 0.000165777 4 6 0.000001899 0.000231127 0.000095978 5 6 0.000519449 -0.000784125 -0.000714830 6 6 0.000605110 -0.000669651 -0.000488151 7 6 -0.000039270 0.000036964 0.000292849 8 1 0.000034125 -0.000008127 0.000046847 9 1 0.000029247 0.000021158 0.000029749 10 6 0.000053952 -0.000233061 -0.000211173 11 1 0.000017062 0.000010169 -0.000040021 12 1 -0.000002949 -0.000039328 0.000004300 13 1 -0.000014800 0.000003655 -0.000006089 14 1 -0.000204929 0.000494314 0.000473600 15 1 0.000015610 -0.000106824 -0.000078655 16 1 -0.000113287 -0.000011859 -0.000180615 17 1 0.000009429 0.000018473 0.000037705 18 1 0.000057616 0.000028042 0.000019738 19 1 0.000004955 0.000026562 0.000029901 20 1 -0.000011773 0.000013105 0.000010131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000916211 RMS 0.000297274 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000017( 1) 3 C 1 0.000063( 2) 2 0.001502( 20) 4 C 3 0.000626( 3) 2 -0.000439( 21) 1 -0.000262( 38) 0 5 C 1 -0.000185( 4) 4 -0.000113( 22) 3 -0.001976( 39) 0 6 C 1 -0.000133( 5) 5 -0.000301( 23) 4 -0.004949( 40) 0 7 C 3 0.000001( 6) 4 0.001331( 24) 6 -0.000561( 41) 0 8 H 7 -0.000018( 7) 3 -0.000004( 25) 6 0.000107( 42) 0 9 H 7 0.000040( 8) 3 -0.000099( 26) 6 0.000053( 43) 0 10 C 6 0.000131( 9) 1 -0.000439( 27) 2 0.000733( 44) 0 11 H 10 -0.000011( 10) 6 -0.000043( 28) 9 0.000128( 45) 0 12 H 10 0.000024( 11) 6 0.000052( 29) 11 0.000036( 46) 0 13 H 10 -0.000009( 12) 6 0.000020( 30) 11 0.000019( 47) 0 14 H 1 -0.000256( 13) 5 0.000023( 31) 6 -0.001208( 48) 0 15 H 5 0.000033( 14) 1 -0.000135( 32) 4 -0.000212( 49) 0 16 H 5 -0.000104( 15) 1 -0.000008( 33) 4 -0.000375( 50) 0 17 H 4 0.000017( 16) 3 -0.000073( 34) 5 -0.000033( 51) 0 18 H 4 -0.000018( 17) 3 -0.000016( 35) 5 -0.000124( 52) 0 19 H 3 -0.000003( 18) 4 0.000036( 36) 7 0.000071( 53) 0 20 H 3 0.000017( 19) 4 -0.000010( 37) 7 0.000018( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004948758 RMS 0.000817839 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 100 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06440 NET REACTION COORDINATE UP TO THIS POINT = 0.19323 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.998072 0.325874 -0.664909 2 1 0 -0.999133 0.313225 1.328564 3 6 0 1.632016 0.316500 0.503576 4 6 0 1.413495 0.980995 -0.850680 5 6 0 -0.083695 1.373414 -1.064009 6 6 0 -0.827940 -0.450918 0.541642 7 6 0 0.683941 -0.855667 0.727042 8 1 0 0.891857 -1.666816 0.025261 9 1 0 0.780098 -1.261584 1.733740 10 6 0 -1.813057 -1.602576 0.728520 11 1 0 -2.845028 -1.255699 0.660515 12 1 0 -1.654293 -2.373032 -0.027899 13 1 0 -1.670520 -2.055995 1.709204 14 1 0 -1.859091 0.119014 -1.301216 15 1 0 -0.296969 1.736430 -2.067202 16 1 0 -0.307818 2.205890 -0.369257 17 1 0 2.012267 1.884803 -0.956138 18 1 0 1.694419 0.306289 -1.662003 19 1 0 2.661581 -0.047066 0.559855 20 1 0 1.512993 1.051238 1.305036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.993513 0.000000 3 C 2.877986 2.757455 0.000000 4 C 2.505862 3.319004 1.524242 0.000000 5 C 1.446619 2.772442 2.553048 1.562395 0.000000 6 C 1.445031 1.110165 2.577162 3.002160 2.541693 7 C 2.482486 2.135620 1.524059 2.528791 2.960732 8 H 2.831780 3.032326 2.170291 2.837302 3.373605 9 H 3.381631 2.410364 2.174722 3.479882 3.939131 10 C 2.514908 2.166290 3.949933 4.424855 3.880769 11 H 2.769363 2.512994 4.747669 5.041976 4.184636 12 H 2.849649 3.079805 4.279705 4.619284 4.192393 13 H 3.429563 2.491757 4.241346 5.028664 4.687171 14 H 1.090428 2.773624 3.934985 3.414061 2.186737 15 H 2.108943 3.748302 3.513700 2.230761 1.087962 16 H 2.024431 2.634899 2.845099 2.166807 1.107217 17 H 3.402530 4.093684 2.175990 1.089274 2.160141 18 H 2.871252 4.024768 2.166502 1.091967 2.158249 19 H 3.877137 3.757865 1.093322 2.145749 3.491595 20 H 3.272962 2.618395 1.093776 2.159154 2.874993 6 7 8 9 10 6 C 0.000000 7 C 1.576065 0.000000 8 H 2.168585 1.092561 0.000000 9 H 2.159645 1.089704 1.759432 0.000000 10 C 1.526988 2.606314 2.795578 2.801998 0.000000 11 H 2.174959 3.552193 3.812725 3.780660 1.090832 12 H 2.168354 2.887850 2.642810 3.203896 1.091320 13 H 2.156250 2.819383 3.090776 2.576280 1.089792 14 H 2.187286 3.395711 3.537859 4.252332 2.661920 15 H 3.445648 3.935601 4.168188 4.959367 4.611241 16 H 2.856378 3.399793 4.073416 4.198754 4.239725 17 H 3.970607 3.479615 3.851293 4.318962 5.443619 18 H 3.433907 2.842313 2.717372 3.850361 4.654112 19 H 3.512860 2.143093 2.457907 2.528445 4.740300 20 H 2.884304 2.158168 3.067809 2.463751 4.293915 11 12 13 14 15 11 H 0.000000 12 H 1.772060 0.000000 13 H 1.766265 1.765872 0.000000 14 H 2.590424 2.805988 3.718717 0.000000 15 H 4.783919 4.784220 5.525430 2.375499 0.000000 16 H 4.413667 4.784981 4.933622 2.762254 1.761683 17 H 6.005800 5.695125 6.016383 4.269017 2.566914 18 H 5.332962 4.589437 5.316789 3.576685 2.484979 19 H 5.638588 4.937848 4.911609 4.891590 4.339966 20 H 4.972898 4.851190 4.466879 4.362631 3.888115 16 17 18 19 20 16 H 0.000000 17 H 2.414606 0.000000 18 H 3.047726 1.758118 0.000000 19 H 3.841405 2.540072 2.448860 0.000000 20 H 2.729804 2.461101 3.064505 1.755227 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3719795 2.1936610 1.5900240 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.0583087648 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.998072 0.325874 -0.664909 2 H 2 1.4430 1.100 -0.999133 0.313225 1.328564 3 C 3 1.9255 1.100 1.632016 0.316500 0.503576 4 C 4 1.9255 1.100 1.413495 0.980995 -0.850680 5 C 5 1.9255 1.100 -0.083695 1.373414 -1.064009 6 C 6 1.9255 1.100 -0.827940 -0.450918 0.541642 7 C 7 1.9255 1.100 0.683941 -0.855667 0.727042 8 H 8 1.4430 1.100 0.891857 -1.666816 0.025261 9 H 9 1.4430 1.100 0.780098 -1.261584 1.733740 10 C 10 1.9255 1.100 -1.813057 -1.602576 0.728520 11 H 11 1.4430 1.100 -2.845028 -1.255699 0.660515 12 H 12 1.4430 1.100 -1.654293 -2.373032 -0.027899 13 H 13 1.4430 1.100 -1.670520 -2.055995 1.709204 14 H 14 1.4430 1.100 -1.859091 0.119014 -1.301216 15 H 15 1.4430 1.100 -0.296969 1.736430 -2.067202 16 H 16 1.4430 1.100 -0.307818 2.205890 -0.369257 17 H 17 1.4430 1.100 2.012267 1.884803 -0.956138 18 H 18 1.4430 1.100 1.694419 0.306289 -1.662003 19 H 19 1.4430 1.100 2.661581 -0.047066 0.559855 20 H 20 1.4430 1.100 1.512993 1.051238 1.305036 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.52D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000259 0.000238 0.000090 Rot= 1.000000 0.000001 -0.000025 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5905227. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1400. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1388 953. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1400. Iteration 1 A^-1*A deviation from orthogonality is 6.72D-15 for 1213 1192. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -274.431439751 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.78021606D+02 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 -0.001104041 0.001110338 0.000798769 2 1 -0.000115638 -0.000012777 -0.000117962 3 6 0.000051817 0.000146663 0.000207401 4 6 0.000006452 0.000272169 0.000112321 5 6 0.000665356 -0.000993621 -0.000895273 6 6 0.000752681 -0.000837308 -0.000629167 7 6 -0.000064953 0.000053383 0.000367917 8 1 0.000041635 -0.000010051 0.000059325 9 1 0.000034248 0.000027485 0.000037590 10 6 0.000072665 -0.000293301 -0.000260247 11 1 0.000022624 0.000009823 -0.000051463 12 1 -0.000002131 -0.000051710 0.000007082 13 1 -0.000016908 0.000007356 -0.000005684 14 1 -0.000295131 0.000615729 0.000571480 15 1 0.000018873 -0.000136264 -0.000097358 16 1 -0.000141669 -0.000012406 -0.000225250 17 1 0.000011865 0.000021512 0.000045847 18 1 0.000072155 0.000033145 0.000024124 19 1 0.000005856 0.000032675 0.000038803 20 1 -0.000015757 0.000017158 0.000011745 ------------------------------------------------------------------- Cartesian Forces: Max 0.001110338 RMS 0.000373892 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000033( 1) 3 C 1 0.000060( 2) 2 0.001917( 20) 4 C 3 0.000793( 3) 2 -0.000488( 21) 1 -0.000455( 38) 0 5 C 1 -0.000231( 4) 4 -0.000138( 22) 3 -0.002465( 39) 0 6 C 1 -0.000178( 5) 5 -0.000451( 23) 4 -0.006232( 40) 0 7 C 3 0.000007( 6) 4 0.001660( 24) 6 -0.000770( 41) 0 8 H 7 -0.000023( 7) 3 -0.000003( 25) 6 0.000134( 42) 0 9 H 7 0.000051( 8) 3 -0.000123( 26) 6 0.000075( 43) 0 10 C 6 0.000162( 9) 1 -0.000507( 27) 2 0.000933( 44) 0 11 H 10 -0.000015( 10) 6 -0.000050( 28) 9 0.000173( 45) 0 12 H 10 0.000031( 11) 6 0.000067( 29) 11 0.000051( 46) 0 13 H 10 -0.000010( 12) 6 0.000018( 30) 11 0.000027( 47) 0 14 H 1 -0.000278( 13) 5 0.000029( 31) 6 -0.001532( 48) 0 15 H 5 0.000040( 14) 1 -0.000173( 32) 4 -0.000268( 49) 0 16 H 5 -0.000128( 15) 1 -0.000008( 33) 4 -0.000470( 50) 0 17 H 4 0.000020( 16) 3 -0.000090( 34) 5 -0.000039( 51) 0 18 H 4 -0.000020( 17) 3 -0.000022( 35) 5 -0.000154( 52) 0 19 H 3 -0.000003( 18) 4 0.000049( 36) 7 0.000088( 53) 0 20 H 3 0.000022( 19) 4 -0.000015( 37) 7 0.000024( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006232474 RMS 0.001030851 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 100 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06442 NET REACTION COORDINATE UP TO THIS POINT = 0.25764 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.000317 0.328552 -0.662793 2 1 0 -1.002210 0.312987 1.325551 3 6 0 1.632140 0.316828 0.504047 4 6 0 1.413507 0.981633 -0.850411 5 6 0 -0.082093 1.371100 -1.066123 6 6 0 -0.826176 -0.452884 0.540190 7 6 0 0.683772 -0.855533 0.727909 8 1 0 0.892930 -1.667105 0.026864 9 1 0 0.781115 -1.260821 1.734755 10 6 0 -1.812881 -1.603252 0.727908 11 1 0 -2.844482 -1.255456 0.659078 12 1 0 -1.654354 -2.374507 -0.027701 13 1 0 -1.670969 -2.055766 1.709079 14 1 0 -1.871760 0.134752 -1.288925 15 1 0 -0.296546 1.732565 -2.069834 16 1 0 -0.311710 2.206035 -0.375040 17 1 0 2.012658 1.885331 -0.954858 18 1 0 1.696336 0.307179 -1.661399 19 1 0 2.661755 -0.046176 0.560945 20 1 0 1.512551 1.051712 1.305357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.988406 0.000000 3 C 2.879493 2.759471 0.000000 4 C 2.507641 3.319274 1.524572 0.000000 5 C 1.446623 2.772422 2.552551 1.560460 0.000000 6 C 1.445038 1.111008 2.576253 3.001298 2.541814 7 C 2.484405 2.136621 1.524450 2.529582 2.960236 8 H 2.835958 3.032971 2.170282 2.838384 3.372830 9 H 3.383467 2.413415 2.174365 3.480173 3.939170 10 C 2.515189 2.164796 3.950315 4.425189 3.880843 11 H 2.767195 2.509615 4.747237 5.041190 4.184007 12 H 2.852653 3.078832 4.281014 4.620854 4.192839 13 H 3.429362 2.491049 4.241678 5.028993 4.687183 14 H 1.090419 2.761045 3.940205 3.420889 2.186574 15 H 2.108628 3.747239 3.514114 2.230509 1.088156 16 H 2.020378 2.636746 2.849640 2.168297 1.107897 17 H 3.403951 4.094137 2.175638 1.089294 2.159813 18 H 2.875693 4.025426 2.166419 1.092054 2.156175 19 H 3.879269 3.760087 1.093214 2.146262 3.490662 20 H 3.272779 2.621096 1.093825 2.159179 2.875554 6 7 8 9 10 6 C 0.000000 7 C 1.573947 0.000000 8 H 2.166371 1.092639 0.000000 9 H 2.159429 1.089712 1.759108 0.000000 10 C 1.527145 2.606215 2.795881 2.803536 0.000000 11 H 2.175274 3.551515 3.812795 3.781808 1.090826 12 H 2.168182 2.888782 2.644249 3.205941 1.091287 13 H 2.156202 2.819230 3.091033 2.577850 1.089773 14 H 2.187287 3.402798 3.552675 4.257701 2.663032 15 H 3.445130 3.935307 4.167583 4.959497 4.610239 16 H 2.858701 3.403041 4.076016 4.202928 4.240363 17 H 3.970062 3.479940 3.851931 4.318448 5.443956 18 H 3.433330 2.843586 2.719097 3.850989 4.655442 19 H 3.511624 2.143677 2.457924 2.527844 4.740751 20 H 2.884256 2.158218 3.067644 2.463167 4.294273 11 12 13 14 15 11 H 0.000000 12 H 1.772102 0.000000 13 H 1.766390 1.765864 0.000000 14 H 2.583328 2.816795 3.718429 0.000000 15 H 4.781967 4.783512 5.524552 2.375737 0.000000 16 H 4.412058 4.785886 4.934986 2.749392 1.759752 17 H 6.005093 5.696737 6.016470 4.273737 2.568838 18 H 5.333430 4.592116 5.318118 3.591626 2.483973 19 H 5.638318 4.939273 4.912144 4.899746 4.340099 20 H 4.972368 4.852350 4.467013 4.361729 3.889512 16 17 18 19 20 16 H 0.000000 17 H 2.416967 0.000000 18 H 3.048381 1.757790 0.000000 19 H 3.845780 2.539627 2.448613 0.000000 20 H 2.735713 2.460406 3.064269 1.755043 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3710734 2.1939277 1.5893794 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.0577739722 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.000317 0.328552 -0.662793 2 H 2 1.4430 1.100 -1.002210 0.312987 1.325551 3 C 3 1.9255 1.100 1.632140 0.316828 0.504047 4 C 4 1.9255 1.100 1.413507 0.981633 -0.850411 5 C 5 1.9255 1.100 -0.082093 1.371100 -1.066123 6 C 6 1.9255 1.100 -0.826176 -0.452884 0.540190 7 C 7 1.9255 1.100 0.683772 -0.855533 0.727909 8 H 8 1.4430 1.100 0.892930 -1.667105 0.026864 9 H 9 1.4430 1.100 0.781115 -1.260821 1.734755 10 C 10 1.9255 1.100 -1.812881 -1.603252 0.727908 11 H 11 1.4430 1.100 -2.844482 -1.255456 0.659078 12 H 12 1.4430 1.100 -1.654354 -2.374507 -0.027701 13 H 13 1.4430 1.100 -1.670969 -2.055766 1.709079 14 H 14 1.4430 1.100 -1.871760 0.134752 -1.288925 15 H 15 1.4430 1.100 -0.296546 1.732565 -2.069834 16 H 16 1.4430 1.100 -0.311710 2.206035 -0.375040 17 H 17 1.4430 1.100 2.012658 1.885331 -0.954858 18 H 18 1.4430 1.100 1.696336 0.307179 -1.661399 19 H 19 1.4430 1.100 2.661755 -0.046176 0.560945 20 H 20 1.4430 1.100 1.512551 1.051712 1.305357 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.52D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000257 0.000239 0.000092 Rot= 1.000000 0.000004 -0.000024 0.000007 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5880000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1374. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 959 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1374. Iteration 1 A^-1*A deviation from orthogonality is 1.05D-14 for 1211 1191. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -274.431526977 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.76953985D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=653394279. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 8.43D-02 9.82D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 4.17D-03 1.23D-02. 57 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 4.35D-05 1.10D-03. 57 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 1.40D-07 5.27D-05. 57 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 1.80D-10 1.57D-06. 31 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 1.86D-13 4.58D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 2.61D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 318 with 63 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 -0.001281128 0.001366226 0.001006799 2 1 -0.000142824 -0.000013601 -0.000143661 3 6 0.000056379 0.000174955 0.000247672 4 6 0.000009868 0.000307916 0.000124362 5 6 0.000803724 -0.001196446 -0.001070478 6 6 0.000894056 -0.001003049 -0.000770423 7 6 -0.000090805 0.000068192 0.000437655 8 1 0.000049510 -0.000012379 0.000071384 9 1 0.000038280 0.000033709 0.000045084 10 6 0.000090247 -0.000356512 -0.000310045 11 1 0.000029160 0.000008706 -0.000064086 12 1 -0.000000842 -0.000063818 0.000010225 13 1 -0.000019561 0.000011558 -0.000005188 14 1 -0.000374650 0.000730080 0.000666026 15 1 0.000021517 -0.000166405 -0.000115967 16 1 -0.000169760 -0.000010822 -0.000271618 17 1 0.000013763 0.000024353 0.000052993 18 1 0.000086561 0.000037335 0.000028529 19 1 0.000006598 0.000038771 0.000047543 20 1 -0.000020093 0.000021232 0.000013194 ------------------------------------------------------------------- Cartesian Forces: Max 0.001366226 RMS 0.000449591 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000047( 1) 3 C 1 0.000045( 2) 2 0.002346( 20) 4 C 3 0.000962( 3) 2 -0.000543( 21) 1 -0.000635( 38) 0 5 C 1 -0.000276( 4) 4 -0.000132( 22) 3 -0.002958( 39) 0 6 C 1 -0.000227( 5) 5 -0.000588( 23) 4 -0.007501( 40) 0 7 C 3 0.000014( 6) 4 0.001978( 24) 6 -0.000975( 41) 0 8 H 7 -0.000028( 7) 3 -0.000002( 25) 6 0.000160( 42) 0 9 H 7 0.000063( 8) 3 -0.000146( 26) 6 0.000101( 43) 0 10 C 6 0.000195( 9) 1 -0.000578( 27) 2 0.001140( 44) 0 11 H 10 -0.000021( 10) 6 -0.000056( 28) 9 0.000222( 45) 0 12 H 10 0.000038( 11) 6 0.000081( 29) 11 0.000067( 46) 0 13 H 10 -0.000012( 12) 6 0.000016( 30) 11 0.000036( 47) 0 14 H 1 -0.000304( 13) 5 0.000034( 31) 6 -0.001834( 48) 0 15 H 5 0.000046( 14) 1 -0.000213( 32) 4 -0.000323( 49) 0 16 H 5 -0.000151( 15) 1 -0.000003( 33) 4 -0.000568( 50) 0 17 H 4 0.000022( 16) 3 -0.000104( 34) 5 -0.000044( 51) 0 18 H 4 -0.000023( 17) 3 -0.000030( 35) 5 -0.000183( 52) 0 19 H 3 -0.000004( 18) 4 0.000061( 36) 7 0.000106( 53) 0 20 H 3 0.000026( 19) 4 -0.000021( 37) 7 0.000031( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007500831 RMS 0.001242159 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 100 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06443 NET REACTION COORDINATE UP TO THIS POINT = 0.32207 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002501 0.331263 -0.660628 2 1 0 -1.005450 0.312786 1.322429 3 6 0 1.632246 0.317161 0.504518 4 6 0 1.413521 0.982223 -0.850171 5 6 0 -0.080510 1.368784 -1.068209 6 6 0 -0.824444 -0.454833 0.538701 7 6 0 0.683582 -0.855395 0.728757 8 1 0 0.894021 -1.667399 0.028474 9 1 0 0.782024 -1.260043 1.735767 10 6 0 -1.812697 -1.603941 0.727301 11 1 0 -2.843923 -1.255267 0.657590 12 1 0 -1.654358 -2.376020 -0.027455 13 1 0 -1.671406 -2.055478 1.708989 14 1 0 -1.883928 0.150616 -1.276322 15 1 0 -0.296121 1.728658 -2.072464 16 1 0 -0.315618 2.206196 -0.380934 17 1 0 2.013003 1.885841 -0.953646 18 1 0 1.698276 0.308001 -1.660792 19 1 0 2.661908 -0.045290 0.562052 20 1 0 1.512078 1.052206 1.305656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.983145 0.000000 3 C 2.880912 2.761601 0.000000 4 C 2.509350 3.319602 1.524904 0.000000 5 C 1.446595 2.772327 2.552042 1.558557 0.000000 6 C 1.445005 1.111859 2.575359 3.000431 2.541884 7 C 2.486247 2.137737 1.524839 2.530349 2.959712 8 H 2.840124 3.033717 2.170269 2.839436 3.372066 9 H 3.385187 2.416547 2.174033 3.480463 3.939159 10 C 2.515508 2.163254 3.950684 4.425511 3.880905 11 H 2.765070 2.506149 4.746794 5.040390 4.183357 12 H 2.855732 3.077815 4.282288 4.622396 4.193295 13 H 3.429147 2.490302 4.241967 5.029285 4.687147 14 H 1.090242 2.748005 3.944947 3.427294 2.186220 15 H 2.108309 3.746083 3.514507 2.230255 1.088359 16 H 2.016286 2.638620 2.854235 2.169842 1.108549 17 H 3.405266 4.094640 2.175311 1.089317 2.159461 18 H 2.880115 4.026135 2.166336 1.092139 2.154181 19 H 3.881318 3.762434 1.093108 2.146772 3.489730 20 H 3.272482 2.623922 1.093872 2.159214 2.876073 6 7 8 9 10 6 C 0.000000 7 C 1.571851 0.000000 8 H 2.164202 1.092717 0.000000 9 H 2.159183 1.089724 1.758786 0.000000 10 C 1.527306 2.606096 2.796196 2.804969 0.000000 11 H 2.175574 3.550810 3.812855 3.782853 1.090806 12 H 2.168006 2.889658 2.645658 3.207852 1.091254 13 H 2.156150 2.819046 3.091302 2.579294 1.089752 14 H 2.187095 3.409473 3.567166 4.262621 2.664217 15 H 3.444552 3.934970 4.166963 4.959571 4.609220 16 H 2.861067 3.406340 4.078673 4.207143 4.241058 17 H 3.969504 3.480261 3.852557 4.317967 5.444277 18 H 3.432754 2.844827 2.720781 3.851609 4.656764 19 H 3.510402 2.144257 2.457919 2.527290 4.741181 20 H 2.884220 2.158277 3.067481 2.462614 4.294618 11 12 13 14 15 11 H 0.000000 12 H 1.772128 0.000000 13 H 1.766514 1.765864 0.000000 14 H 2.576454 2.827766 3.718078 0.000000 15 H 4.779989 4.782808 5.523629 2.375960 0.000000 16 H 4.410508 4.786844 4.936376 2.736187 1.757753 17 H 6.004362 5.698318 6.016518 4.277989 2.570702 18 H 5.333879 4.594770 5.319419 3.606213 2.483014 19 H 5.638027 4.940645 4.912630 4.907405 4.340219 20 H 4.971837 4.853477 4.467096 4.360313 3.890869 16 17 18 19 20 16 H 0.000000 17 H 2.419318 0.000000 18 H 3.049090 1.757467 0.000000 19 H 3.850205 2.539230 2.448354 0.000000 20 H 2.741670 2.459740 3.064038 1.754866 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3702717 2.1941997 1.5887718 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.0599770496 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.002501 0.331263 -0.660628 2 H 2 1.4430 1.100 -1.005450 0.312786 1.322429 3 C 3 1.9255 1.100 1.632246 0.317161 0.504518 4 C 4 1.9255 1.100 1.413521 0.982223 -0.850171 5 C 5 1.9255 1.100 -0.080510 1.368784 -1.068209 6 C 6 1.9255 1.100 -0.824444 -0.454833 0.538701 7 C 7 1.9255 1.100 0.683582 -0.855395 0.728757 8 H 8 1.4430 1.100 0.894021 -1.667399 0.028474 9 H 9 1.4430 1.100 0.782024 -1.260043 1.735767 10 C 10 1.9255 1.100 -1.812697 -1.603941 0.727301 11 H 11 1.4430 1.100 -2.843923 -1.255267 0.657590 12 H 12 1.4430 1.100 -1.654358 -2.376020 -0.027455 13 H 13 1.4430 1.100 -1.671406 -2.055478 1.708989 14 H 14 1.4430 1.100 -1.883928 0.150616 -1.276322 15 H 15 1.4430 1.100 -0.296121 1.728658 -2.072464 16 H 16 1.4430 1.100 -0.315618 2.206196 -0.380934 17 H 17 1.4430 1.100 2.013003 1.885841 -0.953646 18 H 18 1.4430 1.100 1.698276 0.308001 -1.660792 19 H 19 1.4430 1.100 2.661908 -0.045290 0.562052 20 H 20 1.4430 1.100 1.512078 1.052206 1.305656 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.52D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000253 0.000240 0.000093 Rot= 1.000000 0.000008 -0.000022 0.000008 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5888403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 404. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1014 211. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1379. Iteration 1 A^-1*A deviation from orthogonality is 6.32D-15 for 1211 1190. Error on total polarization charges = 0.00970 SCF Done: E(RB3LYP) = -274.431629786 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.75911871D+02 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 -0.001371319 0.001631089 0.001275585 2 1 -0.000168227 -0.000012995 -0.000163945 3 6 0.000058198 0.000202811 0.000284900 4 6 0.000011744 0.000339388 0.000134334 5 6 0.000939324 -0.001388033 -0.001243768 6 6 0.001028865 -0.001165036 -0.000903808 7 6 -0.000116614 0.000083453 0.000504366 8 1 0.000056618 -0.000014845 0.000082661 9 1 0.000042916 0.000040067 0.000051838 10 6 0.000111913 -0.000420669 -0.000364305 11 1 0.000031686 0.000008209 -0.000076989 12 1 0.000001276 -0.000077613 0.000013251 13 1 -0.000022367 0.000015932 -0.000004317 14 1 -0.000528118 0.000818511 0.000691384 15 1 0.000022235 -0.000199263 -0.000134323 16 1 -0.000196258 0.000001445 -0.000309798 17 1 0.000015997 0.000026180 0.000059771 18 1 0.000099769 0.000040590 0.000031890 19 1 0.000007313 0.000045151 0.000056656 20 1 -0.000024954 0.000025628 0.000014617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001631089 RMS 0.000521891 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000055( 1) 3 C 1 0.000019( 2) 2 0.002788( 20) 4 C 3 0.001131( 3) 2 -0.000612( 21) 1 -0.000787( 38) 0 5 C 1 -0.000311( 4) 4 -0.000098( 22) 3 -0.003472( 39) 0 6 C 1 -0.000274( 5) 5 -0.000725( 23) 4 -0.008758( 40) 0 7 C 3 0.000021( 6) 4 0.002284( 24) 6 -0.001177( 41) 0 8 H 7 -0.000032( 7) 3 -0.000001( 25) 6 0.000185( 42) 0 9 H 7 0.000074( 8) 3 -0.000170( 26) 6 0.000126( 43) 0 10 C 6 0.000229( 9) 1 -0.000656( 27) 2 0.001357( 44) 0 11 H 10 -0.000023( 10) 6 -0.000061( 28) 9 0.000275( 45) 0 12 H 10 0.000046( 11) 6 0.000096( 29) 11 0.000086( 46) 0 13 H 10 -0.000014( 12) 6 0.000014( 30) 11 0.000045( 47) 0 14 H 1 -0.000226( 13) 5 0.000033( 31) 6 -0.002125( 48) 0 15 H 5 0.000052( 14) 1 -0.000260( 32) 4 -0.000379( 49) 0 16 H 5 -0.000162( 15) 1 0.000009( 33) 4 -0.000662( 50) 0 17 H 4 0.000024( 16) 3 -0.000118( 34) 5 -0.000048( 51) 0 18 H 4 -0.000024( 17) 3 -0.000036( 35) 5 -0.000209( 52) 0 19 H 3 -0.000005( 18) 4 0.000073( 36) 7 0.000124( 53) 0 20 H 3 0.000031( 19) 4 -0.000027( 37) 7 0.000038( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008757796 RMS 0.001452651 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 100 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06443 NET REACTION COORDINATE UP TO THIS POINT = 0.38650 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004658 0.334011 -0.658410 2 1 0 -1.008754 0.312579 1.319292 3 6 0 1.632341 0.317495 0.504987 4 6 0 1.413538 0.982784 -0.849950 5 6 0 -0.078929 1.366475 -1.070288 6 6 0 -0.822730 -0.456780 0.537200 7 6 0 0.683380 -0.855252 0.729599 8 1 0 0.895112 -1.667696 0.030094 9 1 0 0.782891 -1.259247 1.736780 10 6 0 -1.812506 -1.604645 0.726688 11 1 0 -2.843356 -1.255118 0.656048 12 1 0 -1.654315 -2.377580 -0.027179 13 1 0 -1.671848 -2.055151 1.708918 14 1 0 -1.895973 0.166467 -1.263755 15 1 0 -0.295710 1.724662 -2.075119 16 1 0 -0.319492 2.206437 -0.386917 17 1 0 2.013342 1.886326 -0.952471 18 1 0 1.700219 0.308778 -1.660188 19 1 0 2.662050 -0.044398 0.563183 20 1 0 1.511574 1.052717 1.305938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.977822 0.000000 3 C 2.882279 2.763784 0.000000 4 C 2.511029 3.319982 1.525235 0.000000 5 C 1.446582 2.772249 2.551529 1.556671 0.000000 6 C 1.444968 1.112738 2.574473 2.999570 2.541951 7 C 2.488049 2.138898 1.525226 2.531104 2.959186 8 H 2.844292 3.034506 2.170257 2.840474 3.371319 9 H 3.386848 2.419695 2.173705 3.480746 3.939135 10 C 2.515851 2.161699 3.951044 4.425826 3.880975 11 H 2.762959 2.502665 4.746346 5.039582 4.182708 12 H 2.858887 3.076797 4.283542 4.623929 4.193789 13 H 3.428919 2.489508 4.242236 5.029559 4.687100 14 H 1.090392 2.735075 3.949716 3.433725 2.186115 15 H 2.107980 3.744921 3.514890 2.230011 1.088566 16 H 2.012247 2.640631 2.858890 2.171433 1.109236 17 H 3.406534 4.095198 2.174989 1.089341 2.159102 18 H 2.884537 4.026891 2.166257 1.092226 2.152225 19 H 3.883328 3.764829 1.093002 2.147284 3.488804 20 H 3.272098 2.626792 1.093919 2.159249 2.876560 6 7 8 9 10 6 C 0.000000 7 C 1.569765 0.000000 8 H 2.162049 1.092796 0.000000 9 H 2.158926 1.089737 1.758465 0.000000 10 C 1.527468 2.605963 2.796500 2.806362 0.000000 11 H 2.175867 3.550094 3.812897 3.783869 1.090785 12 H 2.167840 2.890503 2.647034 3.209702 1.091222 13 H 2.156089 2.818851 3.091578 2.580694 1.089732 14 H 2.187173 3.416201 3.581669 4.267573 2.665646 15 H 3.443929 3.934592 4.166302 4.959603 4.608153 16 H 2.863558 3.409737 4.081431 4.211450 4.241881 17 H 3.968950 3.480576 3.853174 4.317489 5.444590 18 H 3.432181 2.846052 2.722444 3.852219 4.658068 19 H 3.509192 2.144835 2.457917 2.526743 4.741599 20 H 2.884183 2.158337 3.067320 2.462068 4.294952 11 12 13 14 15 11 H 0.000000 12 H 1.772156 0.000000 13 H 1.766641 1.765871 0.000000 14 H 2.569841 2.838960 3.717877 0.000000 15 H 4.777955 4.782076 5.522652 2.376367 0.000000 16 H 4.409085 4.787940 4.937867 2.723162 1.755761 17 H 6.003625 5.699891 6.016549 4.282237 2.572585 18 H 5.334303 4.597405 5.320703 3.620774 2.482061 19 H 5.637727 4.941991 4.913097 4.915053 4.340340 20 H 4.971305 4.854584 4.467148 4.358915 3.892214 16 17 18 19 20 16 H 0.000000 17 H 2.421660 0.000000 18 H 3.049846 1.757148 0.000000 19 H 3.854679 2.538843 2.448108 0.000000 20 H 2.747660 2.459083 3.063811 1.754691 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3694453 2.1944561 1.5881761 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.0607085934 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.004658 0.334011 -0.658410 2 H 2 1.4430 1.100 -1.008754 0.312579 1.319292 3 C 3 1.9255 1.100 1.632341 0.317495 0.504987 4 C 4 1.9255 1.100 1.413538 0.982784 -0.849950 5 C 5 1.9255 1.100 -0.078929 1.366475 -1.070288 6 C 6 1.9255 1.100 -0.822730 -0.456780 0.537200 7 C 7 1.9255 1.100 0.683380 -0.855252 0.729599 8 H 8 1.4430 1.100 0.895112 -1.667696 0.030094 9 H 9 1.4430 1.100 0.782891 -1.259247 1.736780 10 C 10 1.9255 1.100 -1.812506 -1.604645 0.726688 11 H 11 1.4430 1.100 -2.843356 -1.255118 0.656048 12 H 12 1.4430 1.100 -1.654315 -2.377580 -0.027179 13 H 13 1.4430 1.100 -1.671848 -2.055151 1.708918 14 H 14 1.4430 1.100 -1.895973 0.166467 -1.263755 15 H 15 1.4430 1.100 -0.295710 1.724662 -2.075119 16 H 16 1.4430 1.100 -0.319492 2.206437 -0.386917 17 H 17 1.4430 1.100 2.013342 1.886326 -0.952471 18 H 18 1.4430 1.100 1.700219 0.308778 -1.660188 19 H 19 1.4430 1.100 2.662050 -0.044398 0.563183 20 H 20 1.4430 1.100 1.511574 1.052717 1.305938 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.52D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000252 0.000238 0.000090 Rot= 1.000000 0.000010 -0.000020 0.000008 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5871603. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1368 773. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 7.19D-15 for 1214 1189. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -274.431746957 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.74664428D+02 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 -0.001574670 0.001848804 0.001432184 2 1 -0.000196950 -0.000017696 -0.000191821 3 6 0.000053835 0.000232863 0.000322010 4 6 0.000018966 0.000352636 0.000133837 5 6 0.001027276 -0.001552892 -0.001380421 6 6 0.001130621 -0.001297760 -0.001034145 7 6 -0.000132090 0.000092395 0.000553624 8 1 0.000066391 -0.000017068 0.000094502 9 1 0.000042392 0.000046124 0.000058983 10 6 0.000131369 -0.000488677 -0.000413013 11 1 0.000037303 0.000007552 -0.000089109 12 1 0.000004491 -0.000088446 0.000015928 13 1 -0.000025763 0.000019789 -0.000004300 14 1 -0.000498699 0.000938742 0.000837473 15 1 0.000026177 -0.000228098 -0.000152824 16 1 -0.000217868 -0.000002687 -0.000364823 17 1 0.000014759 0.000029968 0.000064429 18 1 0.000115207 0.000043488 0.000037414 19 1 0.000007312 0.000051285 0.000064674 20 1 -0.000030059 0.000029677 0.000015397 ------------------------------------------------------------------- Cartesian Forces: Max 0.001848804 RMS 0.000586654 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000072( 1) 3 C 1 -0.000005( 2) 2 0.003211( 20) 4 C 3 0.001291( 3) 2 -0.000664( 21) 1 -0.000934( 38) 0 5 C 1 -0.000367( 4) 4 -0.000006( 22) 3 -0.003922( 39) 0 6 C 1 -0.000333( 5) 5 -0.000841( 23) 4 -0.009887( 40) 0 7 C 3 0.000025( 6) 4 0.002560( 24) 6 -0.001340( 41) 0 8 H 7 -0.000036( 7) 3 -0.000003( 25) 6 0.000214( 42) 0 9 H 7 0.000085( 8) 3 -0.000187( 26) 6 0.000157( 43) 0 10 C 6 0.000263( 9) 1 -0.000724( 27) 2 0.001576( 44) 0 11 H 10 -0.000028( 10) 6 -0.000067( 28) 9 0.000324( 45) 0 12 H 10 0.000052( 11) 6 0.000105( 29) 11 0.000102( 46) 0 13 H 10 -0.000016( 12) 6 0.000014( 30) 11 0.000054( 47) 0 14 H 1 -0.000366( 13) 5 0.000030( 31) 6 -0.002360( 48) 0 15 H 5 0.000058( 14) 1 -0.000296( 32) 4 -0.000434( 49) 0 16 H 5 -0.000196( 15) 1 0.000024( 33) 4 -0.000758( 50) 0 17 H 4 0.000026( 16) 3 -0.000125( 34) 5 -0.000057( 51) 0 18 H 4 -0.000026( 17) 3 -0.000048( 35) 5 -0.000239( 52) 0 19 H 3 -0.000007( 18) 4 0.000084( 36) 7 0.000140( 53) 0 20 H 3 0.000034( 19) 4 -0.000034( 37) 7 0.000046( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009887024 RMS 0.001642993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 100 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 0.45095 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006764 0.336795 -0.656131 2 1 0 -1.012191 0.312368 1.316087 3 6 0 1.632419 0.317836 0.505458 4 6 0 1.413560 0.983304 -0.849753 5 6 0 -0.077385 1.364173 -1.072348 6 6 0 -0.821053 -0.458712 0.535672 7 6 0 0.683175 -0.855111 0.730422 8 1 0 0.896243 -1.668008 0.031730 9 1 0 0.783662 -1.258429 1.737795 10 6 0 -1.812307 -1.605370 0.726067 11 1 0 -2.842778 -1.255007 0.654460 12 1 0 -1.654224 -2.379169 -0.026888 13 1 0 -1.672292 -2.054796 1.708860 14 1 0 -1.907483 0.182400 -1.250933 15 1 0 -0.295302 1.720567 -2.077806 16 1 0 -0.323343 2.206749 -0.393072 17 1 0 2.013624 1.886811 -0.951342 18 1 0 1.702208 0.309507 -1.659577 19 1 0 2.662178 -0.043492 0.564335 20 1 0 1.511030 1.053246 1.306204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.972377 0.000000 3 C 2.883563 2.766064 0.000000 4 C 2.512654 3.320435 1.525564 0.000000 5 C 1.446543 2.772144 2.551024 1.554840 0.000000 6 C 1.444892 1.113618 2.573609 2.998718 2.541984 7 C 2.489791 2.140158 1.525607 2.531834 2.958657 8 H 2.848477 3.035389 2.170243 2.841494 3.370617 9 H 3.388398 2.422876 2.173397 3.481026 3.939079 10 C 2.516223 2.160100 3.951396 4.426134 3.881036 11 H 2.760875 2.499092 4.745885 5.038760 4.182029 12 H 2.862099 3.075737 4.284770 4.625433 4.194284 13 H 3.428676 2.488668 4.242485 5.029815 4.687024 14 H 1.090377 2.721770 3.954006 3.439727 2.185804 15 H 2.107644 3.743723 3.515255 2.229771 1.088783 16 H 2.008232 2.642805 2.863626 2.173064 1.109886 17 H 3.407703 4.095810 2.174687 1.089367 2.158729 18 H 2.888975 4.027723 2.166176 1.092308 2.150374 19 H 3.885265 3.767327 1.092899 2.147790 3.487901 20 H 3.271597 2.629761 1.093964 2.159293 2.877021 6 7 8 9 10 6 C 0.000000 7 C 1.567725 0.000000 8 H 2.159968 1.092873 0.000000 9 H 2.158647 1.089754 1.758149 0.000000 10 C 1.527632 2.605828 2.796832 2.807671 0.000000 11 H 2.176136 3.549370 3.812957 3.784797 1.090758 12 H 2.167673 2.891315 2.648408 3.211456 1.091190 13 H 2.156029 2.818654 3.091884 2.582005 1.089711 14 H 2.187079 3.422529 3.595847 4.272089 2.667154 15 H 3.443245 3.934167 4.165617 4.959576 4.607045 16 H 2.866176 3.413254 4.084311 4.215865 4.242846 17 H 3.968385 3.480885 3.853792 4.317036 5.444886 18 H 3.431636 2.847254 2.724090 3.852828 4.659385 19 H 3.508009 2.145405 2.457895 2.526242 4.742007 20 H 2.884154 2.158401 3.067161 2.461539 4.295273 11 12 13 14 15 11 H 0.000000 12 H 1.772184 0.000000 13 H 1.766765 1.765890 0.000000 14 H 2.563482 2.850274 3.717625 0.000000 15 H 4.775872 4.781293 5.521622 2.376721 0.000000 16 H 4.407792 4.789153 4.939489 2.709874 1.753707 17 H 6.002854 5.701430 6.016553 4.286007 2.574432 18 H 5.334732 4.600031 5.321987 3.634971 2.481139 19 H 5.637413 4.943304 4.913543 4.922197 4.340449 20 H 4.970759 4.855661 4.467168 4.357012 3.893543 16 17 18 19 20 16 H 0.000000 17 H 2.423931 0.000000 18 H 3.050643 1.756834 0.000000 19 H 3.859216 2.538497 2.447843 0.000000 20 H 2.753731 2.458444 3.063586 1.754522 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3686682 2.1947097 1.5876083 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.0631318715 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.006764 0.336795 -0.656131 2 H 2 1.4430 1.100 -1.012191 0.312368 1.316087 3 C 3 1.9255 1.100 1.632419 0.317836 0.505458 4 C 4 1.9255 1.100 1.413560 0.983304 -0.849753 5 C 5 1.9255 1.100 -0.077385 1.364173 -1.072348 6 C 6 1.9255 1.100 -0.821053 -0.458712 0.535672 7 C 7 1.9255 1.100 0.683175 -0.855111 0.730422 8 H 8 1.4430 1.100 0.896243 -1.668008 0.031730 9 H 9 1.4430 1.100 0.783662 -1.258429 1.737795 10 C 10 1.9255 1.100 -1.812307 -1.605370 0.726067 11 H 11 1.4430 1.100 -2.842778 -1.255007 0.654460 12 H 12 1.4430 1.100 -1.654224 -2.379169 -0.026888 13 H 13 1.4430 1.100 -1.672292 -2.054796 1.708860 14 H 14 1.4430 1.100 -1.907483 0.182400 -1.250933 15 H 15 1.4430 1.100 -0.295302 1.720567 -2.077806 16 H 16 1.4430 1.100 -0.323343 2.206749 -0.393072 17 H 17 1.4430 1.100 2.013624 1.886811 -0.951342 18 H 18 1.4430 1.100 1.702208 0.309507 -1.659577 19 H 19 1.4430 1.100 2.662178 -0.043492 0.564335 20 H 20 1.4430 1.100 1.511030 1.053246 1.306204 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.51D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000246 0.000238 0.000089 Rot= 1.000000 0.000013 -0.000018 0.000008 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5880000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1386. Iteration 1 A*A^-1 deviation from orthogonality is 1.26D-15 for 1279 306. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1386. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-14 for 1210 1189. Error on total polarization charges = 0.00972 SCF Done: E(RB3LYP) = -274.431877424 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.73434379D+02 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 -0.001672233 0.002064427 0.001634231 2 1 -0.000222200 -0.000019274 -0.000212975 3 6 0.000045823 0.000263652 0.000356463 4 6 0.000023190 0.000361984 0.000131330 5 6 0.001110443 -0.001704740 -0.001511131 6 6 0.001222325 -0.001423348 -0.001156115 7 6 -0.000148740 0.000102857 0.000599001 8 1 0.000074578 -0.000019422 0.000104439 9 1 0.000041580 0.000051987 0.000064859 10 6 0.000149383 -0.000553919 -0.000463940 11 1 0.000036442 0.000006584 -0.000098982 12 1 0.000007735 -0.000098643 0.000018201 13 1 -0.000028207 0.000023376 -0.000004215 14 1 -0.000544396 0.001029348 0.000919409 15 1 0.000027480 -0.000257915 -0.000169746 16 1 -0.000236509 0.000004402 -0.000409166 17 1 0.000013331 0.000032519 0.000068133 18 1 0.000128389 0.000044896 0.000041225 19 1 0.000007171 0.000057328 0.000072602 20 1 -0.000035585 0.000033901 0.000016377 ------------------------------------------------------------------- Cartesian Forces: Max 0.002064427 RMS 0.000645406 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000083( 1) 3 C 1 -0.000040( 2) 2 0.003609( 20) 4 C 3 0.001439( 3) 2 -0.000717( 21) 1 -0.001061( 38) 0 5 C 1 -0.000412( 4) 4 0.000073( 22) 3 -0.004365( 39) 0 6 C 1 -0.000390( 5) 5 -0.000917( 23) 4 -0.010948( 40) 0 7 C 3 0.000029( 6) 4 0.002800( 24) 6 -0.001492( 41) 0 8 H 7 -0.000039( 7) 3 -0.000005( 25) 6 0.000238( 42) 0 9 H 7 0.000094( 8) 3 -0.000201( 26) 6 0.000185( 43) 0 10 C 6 0.000300( 9) 1 -0.000798( 27) 2 0.001785( 44) 0 11 H 10 -0.000027( 10) 6 -0.000068( 28) 9 0.000366( 45) 0 12 H 10 0.000058( 11) 6 0.000114( 29) 11 0.000118( 46) 0 13 H 10 -0.000017( 12) 6 0.000013( 30) 11 0.000062( 47) 0 14 H 1 -0.000404( 13) 5 0.000033( 31) 6 -0.002586( 48) 0 15 H 5 0.000063( 14) 1 -0.000337( 32) 4 -0.000486( 49) 0 16 H 5 -0.000216( 15) 1 0.000047( 33) 4 -0.000845( 50) 0 17 H 4 0.000027( 16) 3 -0.000130( 34) 5 -0.000065( 51) 0 18 H 4 -0.000026( 17) 3 -0.000058( 35) 5 -0.000264( 52) 0 19 H 3 -0.000009( 18) 4 0.000095( 36) 7 0.000157( 53) 0 20 H 3 0.000039( 19) 4 -0.000041( 37) 7 0.000055( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.010948162 RMS 0.001821783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 100 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06444 NET REACTION COORDINATE UP TO THIS POINT = 0.51539 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.008809 0.339610 -0.653789 2 1 0 -1.015723 0.312150 1.312835 3 6 0 1.632478 0.318189 0.505932 4 6 0 1.413586 0.983787 -0.849579 5 6 0 -0.075872 1.361879 -1.074395 6 6 0 -0.819407 -0.460635 0.534122 7 6 0 0.682967 -0.854969 0.731228 8 1 0 0.897407 -1.668330 0.033376 9 1 0 0.784351 -1.257592 1.738811 10 6 0 -1.812107 -1.606115 0.725434 11 1 0 -2.842212 -1.254937 0.652859 12 1 0 -1.654098 -2.380780 -0.026596 13 1 0 -1.672728 -2.054421 1.708805 14 1 0 -1.918600 0.198359 -1.237922 15 1 0 -0.294910 1.716363 -2.080528 16 1 0 -0.327144 2.207152 -0.399385 17 1 0 2.013858 1.887292 -0.950258 18 1 0 1.704231 0.310187 -1.658961 19 1 0 2.662289 -0.042570 0.565511 20 1 0 1.510444 1.053796 1.306459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.966828 0.000000 3 C 2.884755 2.768411 0.000000 4 C 2.514219 3.320946 1.525892 0.000000 5 C 1.446484 2.772025 2.550526 1.553055 0.000000 6 C 1.444782 1.114509 2.572762 2.997873 2.541993 7 C 2.491465 2.141491 1.525984 2.532545 2.958129 8 H 2.852661 3.036344 2.170229 2.842495 3.369955 9 H 3.389839 2.426070 2.173107 3.481305 3.939003 10 C 2.516623 2.158474 3.951746 4.426439 3.881094 11 H 2.758854 2.495474 4.745436 5.037958 4.181360 12 H 2.865361 3.074650 4.285977 4.626911 4.194780 13 H 3.428414 2.487792 4.242708 5.030047 4.686924 14 H 1.090359 2.708228 3.957972 3.445457 2.185445 15 H 2.107293 3.742499 3.515607 2.229543 1.089009 16 H 2.004271 2.645160 2.868432 2.174727 1.110523 17 H 3.408773 4.096465 2.174403 1.089396 2.158341 18 H 2.893410 4.028614 2.166097 1.092387 2.148613 19 H 3.887121 3.769893 1.092798 2.148289 3.487017 20 H 3.270974 2.632793 1.094008 2.159348 2.877460 6 7 8 9 10 6 C 0.000000 7 C 1.565720 0.000000 8 H 2.157945 1.092949 0.000000 9 H 2.158346 1.089774 1.757838 0.000000 10 C 1.527802 2.605696 2.797192 2.808914 0.000000 11 H 2.176408 3.548662 3.813056 3.785664 1.090737 12 H 2.167504 2.892105 2.649785 3.213137 1.091156 13 H 2.155967 2.818447 3.092203 2.583230 1.089689 14 H 2.186924 3.428587 3.609795 4.276293 2.668752 15 H 3.442501 3.933697 4.164896 4.959492 4.605885 16 H 2.868944 3.416899 4.087318 4.220397 4.243977 17 H 3.967813 3.481188 3.854406 4.316605 5.445168 18 H 3.431112 2.848434 2.725711 3.853436 4.660707 19 H 3.506847 2.145966 2.457859 2.525780 4.742412 20 H 2.884131 2.158470 3.067006 2.461027 4.295587 11 12 13 14 15 11 H 0.000000 12 H 1.772230 0.000000 13 H 1.766886 1.765920 0.000000 14 H 2.557378 2.861684 3.717347 0.000000 15 H 4.773759 4.780441 5.520529 2.377118 0.000000 16 H 4.406681 4.790501 4.941261 2.696502 1.751614 17 H 6.002083 5.702938 6.016531 4.289460 2.576264 18 H 5.335192 4.602640 5.323258 3.648930 2.480245 19 H 5.637108 4.944595 4.913964 4.928992 4.340552 20 H 4.970216 4.856715 4.467156 4.354767 3.894866 16 17 18 19 20 16 H 0.000000 17 H 2.426121 0.000000 18 H 3.051474 1.756527 0.000000 19 H 3.863804 2.538186 2.447567 0.000000 20 H 2.759867 2.457828 3.063368 1.754357 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3679294 2.1949525 1.5870636 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.0662860712 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.008809 0.339610 -0.653789 2 H 2 1.4430 1.100 -1.015723 0.312150 1.312835 3 C 3 1.9255 1.100 1.632478 0.318189 0.505932 4 C 4 1.9255 1.100 1.413586 0.983787 -0.849579 5 C 5 1.9255 1.100 -0.075872 1.361879 -1.074395 6 C 6 1.9255 1.100 -0.819407 -0.460635 0.534122 7 C 7 1.9255 1.100 0.682967 -0.854969 0.731228 8 H 8 1.4430 1.100 0.897407 -1.668330 0.033376 9 H 9 1.4430 1.100 0.784351 -1.257592 1.738811 10 C 10 1.9255 1.100 -1.812107 -1.606115 0.725434 11 H 11 1.4430 1.100 -2.842212 -1.254937 0.652859 12 H 12 1.4430 1.100 -1.654098 -2.380780 -0.026596 13 H 13 1.4430 1.100 -1.672728 -2.054421 1.708805 14 H 14 1.4430 1.100 -1.918600 0.198359 -1.237922 15 H 15 1.4430 1.100 -0.294910 1.716363 -2.080528 16 H 16 1.4430 1.100 -0.327144 2.207152 -0.399385 17 H 17 1.4430 1.100 2.013858 1.887292 -0.950258 18 H 18 1.4430 1.100 1.704231 0.310187 -1.658961 19 H 19 1.4430 1.100 2.662289 -0.042570 0.565511 20 H 20 1.4430 1.100 1.510444 1.053796 1.306459 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.51D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000242 0.000237 0.000087 Rot= 1.000000 0.000016 -0.000015 0.000007 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5888403. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1394. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1393 944. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1394. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-14 for 1223 1191. Error on total polarization charges = 0.00972 SCF Done: E(RB3LYP) = -274.432019742 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.74062795D+02 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 -0.001748286 0.002260090 0.001827822 2 1 -0.000244948 -0.000021195 -0.000232178 3 6 0.000033257 0.000294858 0.000388380 4 6 0.000028401 0.000362843 0.000124091 5 6 0.001176670 -0.001833682 -0.001625720 6 6 0.001297390 -0.001533008 -0.001267220 7 6 -0.000162126 0.000111057 0.000636545 8 1 0.000082656 -0.000021615 0.000113562 9 1 0.000039730 0.000057410 0.000070230 10 6 0.000161453 -0.000614669 -0.000512470 11 1 0.000036196 0.000004464 -0.000107616 12 1 0.000010120 -0.000108168 0.000019518 13 1 -0.000029772 0.000026081 -0.000004665 14 1 -0.000576398 0.001110094 0.000995417 15 1 0.000028672 -0.000287378 -0.000185928 16 1 -0.000250617 0.000011410 -0.000452931 17 1 0.000011365 0.000034754 0.000070603 18 1 0.000140759 0.000045307 0.000044879 19 1 0.000006661 0.000063244 0.000080157 20 1 -0.000041182 0.000038103 0.000017524 ------------------------------------------------------------------- Cartesian Forces: Max 0.002260090 RMS 0.000697474 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000094( 1) 3 C 1 -0.000077( 2) 2 0.003963( 20) 4 C 3 0.001571( 3) 2 -0.000758( 21) 1 -0.001188( 38) 0 5 C 1 -0.000452( 4) 4 0.000147( 22) 3 -0.004765( 39) 0 6 C 1 -0.000446( 5) 5 -0.000955( 23) 4 -0.011898( 40) 0 7 C 3 0.000032( 6) 4 0.003009( 24) 6 -0.001619( 41) 0 8 H 7 -0.000042( 7) 3 -0.000007( 25) 6 0.000261( 42) 0 9 H 7 0.000102( 8) 3 -0.000212( 26) 6 0.000211( 43) 0 10 C 6 0.000338( 9) 1 -0.000875( 27) 2 0.001979( 44) 0 11 H 10 -0.000026( 10) 6 -0.000066( 28) 9 0.000401( 45) 0 12 H 10 0.000064( 11) 6 0.000122( 29) 11 0.000131( 46) 0 13 H 10 -0.000019( 12) 6 0.000011( 30) 11 0.000067( 47) 0 14 H 1 -0.000446( 13) 5 0.000034( 31) 6 -0.002781( 48) 0 15 H 5 0.000068( 14) 1 -0.000378( 32) 4 -0.000537( 49) 0 16 H 5 -0.000236( 15) 1 0.000076( 33) 4 -0.000924( 50) 0 17 H 4 0.000028( 16) 3 -0.000132( 34) 5 -0.000072( 51) 0 18 H 4 -0.000026( 17) 3 -0.000068( 35) 5 -0.000287( 52) 0 19 H 3 -0.000011( 18) 4 0.000105( 36) 7 0.000172( 53) 0 20 H 3 0.000043( 19) 4 -0.000048( 37) 7 0.000064( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011898056 RMS 0.001981740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 100 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06444 NET REACTION COORDINATE UP TO THIS POINT = 0.57983 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.010794 0.342455 -0.651381 2 1 0 -1.019334 0.311921 1.309544 3 6 0 1.632516 0.318554 0.506411 4 6 0 1.413617 0.984233 -0.849429 5 6 0 -0.074392 1.359599 -1.076430 6 6 0 -0.817794 -0.462549 0.532551 7 6 0 0.682760 -0.854829 0.732020 8 1 0 0.898608 -1.668661 0.035035 9 1 0 0.784959 -1.256737 1.739829 10 6 0 -1.811911 -1.606880 0.724788 11 1 0 -2.841665 -1.254911 0.651254 12 1 0 -1.653950 -2.382410 -0.026311 13 1 0 -1.673152 -2.054039 1.708743 14 1 0 -1.929314 0.214333 -1.224728 15 1 0 -0.294532 1.712032 -2.083295 16 1 0 -0.330876 2.207654 -0.405874 17 1 0 2.014043 1.887771 -0.949222 18 1 0 1.706291 0.310819 -1.658337 19 1 0 2.662383 -0.041626 0.566711 20 1 0 1.509815 1.054367 1.306708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.961182 0.000000 3 C 2.885851 2.770807 0.000000 4 C 2.515724 3.321509 1.526220 0.000000 5 C 1.446408 2.771898 2.550038 1.551322 0.000000 6 C 1.444637 1.115410 2.571930 2.997039 2.541985 7 C 2.493073 2.142887 1.526356 2.533236 2.957611 8 H 2.856846 3.037364 2.170217 2.843476 3.369338 9 H 3.391170 2.429260 2.172836 3.481582 3.938910 10 C 2.517049 2.156830 3.952096 4.426743 3.881154 11 H 2.756905 2.491826 4.745004 5.037185 4.180712 12 H 2.868667 3.073543 4.287174 4.628366 4.195281 13 H 3.428133 2.486887 4.242905 5.030257 4.686806 14 H 1.090331 2.694461 3.961607 3.450910 2.185031 15 H 2.106929 3.741258 3.515946 2.229325 1.089242 16 H 2.000382 2.647723 2.873303 2.176409 1.111138 17 H 3.409743 4.097158 2.174137 1.089427 2.157940 18 H 2.897845 4.029559 2.166018 1.092463 2.146948 19 H 3.888893 3.772510 1.092699 2.148780 3.486155 20 H 3.270229 2.635873 1.094052 2.159421 2.877885 6 7 8 9 10 6 C 0.000000 7 C 1.563757 0.000000 8 H 2.155984 1.093024 0.000000 9 H 2.158026 1.089795 1.757533 0.000000 10 C 1.527978 2.605574 2.797586 2.810097 0.000000 11 H 2.176690 3.547979 3.813208 3.786476 1.090726 12 H 2.167337 2.892885 2.651179 3.214758 1.091122 13 H 2.155901 2.818229 3.092534 2.584370 1.089667 14 H 2.186704 3.434371 3.623508 4.280178 2.670433 15 H 3.441694 3.933177 4.164132 4.959352 4.604666 16 H 2.871883 3.420682 4.090458 4.225060 4.245295 17 H 3.967235 3.481486 3.855018 4.316199 5.445440 18 H 3.430611 2.849589 2.727307 3.854039 4.662038 19 H 3.505706 2.146516 2.457809 2.525355 4.742817 20 H 2.884114 2.158545 3.066856 2.460530 4.295897 11 12 13 14 15 11 H 0.000000 12 H 1.772291 0.000000 13 H 1.767006 1.765958 0.000000 14 H 2.551543 2.873170 3.717040 0.000000 15 H 4.771624 4.779504 5.519370 2.377552 0.000000 16 H 4.405784 4.792001 4.943211 2.683067 1.749487 17 H 6.001322 5.704418 6.016482 4.292593 2.578085 18 H 5.335693 4.605237 5.324511 3.662642 2.479371 19 H 5.636820 4.945874 4.914357 4.935427 4.340645 20 H 4.969684 4.857755 4.467113 4.352175 3.896192 16 17 18 19 20 16 H 0.000000 17 H 2.428209 0.000000 18 H 3.052326 1.756227 0.000000 19 H 3.868433 2.537907 2.447277 0.000000 20 H 2.766071 2.457240 3.063161 1.754197 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3672244 2.1951808 1.5865401 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.0700071080 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.010794 0.342455 -0.651381 2 H 2 1.4430 1.100 -1.019334 0.311921 1.309544 3 C 3 1.9255 1.100 1.632516 0.318554 0.506411 4 C 4 1.9255 1.100 1.413617 0.984233 -0.849429 5 C 5 1.9255 1.100 -0.074392 1.359599 -1.076430 6 C 6 1.9255 1.100 -0.817794 -0.462549 0.532551 7 C 7 1.9255 1.100 0.682760 -0.854829 0.732020 8 H 8 1.4430 1.100 0.898608 -1.668661 0.035035 9 H 9 1.4430 1.100 0.784959 -1.256737 1.739829 10 C 10 1.9255 1.100 -1.811911 -1.606880 0.724788 11 H 11 1.4430 1.100 -2.841665 -1.254911 0.651254 12 H 12 1.4430 1.100 -1.653950 -2.382410 -0.026311 13 H 13 1.4430 1.100 -1.673152 -2.054039 1.708743 14 H 14 1.4430 1.100 -1.929314 0.214333 -1.224728 15 H 15 1.4430 1.100 -0.294532 1.712032 -2.083295 16 H 16 1.4430 1.100 -0.330876 2.207654 -0.405874 17 H 17 1.4430 1.100 2.014043 1.887771 -0.949222 18 H 18 1.4430 1.100 1.706291 0.310819 -1.658337 19 H 19 1.4430 1.100 2.662383 -0.041626 0.566711 20 H 20 1.4430 1.100 1.509815 1.054367 1.306708 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.51D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000237 0.000235 0.000085 Rot= 1.000000 0.000019 -0.000013 0.000007 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5896812. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1399. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 1192 426. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1399. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-14 for 1226 1192. Error on total polarization charges = 0.00972 SCF Done: E(RB3LYP) = -274.432172579 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.74635260D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=653394279. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 8.49D-02 9.73D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 4.35D-03 1.26D-02. 57 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 4.42D-05 1.05D-03. 57 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 1.45D-07 4.42D-05. 57 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 1.92D-10 1.40D-06. 31 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 2.01D-13 4.57D-08. 4 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 2.68D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 320 with 63 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 -0.001799636 0.002434869 0.002011648 2 1 -0.000264768 -0.000023149 -0.000248678 3 6 0.000016595 0.000326255 0.000418053 4 6 0.000034953 0.000355158 0.000112695 5 6 0.001226734 -0.001941665 -0.001725863 6 6 0.001354177 -0.001626175 -0.001366531 7 6 -0.000171762 0.000116979 0.000666192 8 1 0.000090499 -0.000023731 0.000121666 9 1 0.000036656 0.000062434 0.000074889 10 6 0.000168062 -0.000671174 -0.000558426 11 1 0.000038703 0.000002362 -0.000116068 12 1 0.000011952 -0.000116334 0.000020105 13 1 -0.000030752 0.000028016 -0.000005478 14 1 -0.000601135 0.001180196 0.001066095 15 1 0.000029714 -0.000316388 -0.000201324 16 1 -0.000259647 0.000020220 -0.000494342 17 1 0.000008810 0.000036575 0.000071841 18 1 0.000152207 0.000044619 0.000048304 19 1 0.000005809 0.000068880 0.000087212 20 1 -0.000047171 0.000042053 0.000018009 ------------------------------------------------------------------- Cartesian Forces: Max 0.002434869 RMS 0.000742802 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000105( 1) 3 C 1 -0.000115( 2) 2 0.004287( 20) 4 C 3 0.001688( 3) 2 -0.000785( 21) 1 -0.001322( 38) 0 5 C 1 -0.000485( 4) 4 0.000216( 22) 3 -0.005122( 39) 0 6 C 1 -0.000503( 5) 5 -0.000958( 23) 4 -0.012742( 40) 0 7 C 3 0.000035( 6) 4 0.003187( 24) 6 -0.001721( 41) 0 8 H 7 -0.000044( 7) 3 -0.000010( 25) 6 0.000283( 42) 0 9 H 7 0.000108( 8) 3 -0.000220( 26) 6 0.000235( 43) 0 10 C 6 0.000374( 9) 1 -0.000957( 27) 2 0.002160( 44) 0 11 H 10 -0.000029( 10) 6 -0.000067( 28) 9 0.000431( 45) 0 12 H 10 0.000070( 11) 6 0.000129( 29) 11 0.000141( 46) 0 13 H 10 -0.000021( 12) 6 0.000011( 30) 11 0.000070( 47) 0 14 H 1 -0.000488( 13) 5 0.000039( 31) 6 -0.002950( 48) 0 15 H 5 0.000072( 14) 1 -0.000419( 32) 4 -0.000586( 49) 0 16 H 5 -0.000255( 15) 1 0.000112( 33) 4 -0.000995( 50) 0 17 H 4 0.000028( 16) 3 -0.000132( 34) 5 -0.000078( 51) 0 18 H 4 -0.000025( 17) 3 -0.000080( 35) 5 -0.000307( 52) 0 19 H 3 -0.000013( 18) 4 0.000115( 36) 7 0.000187( 53) 0 20 H 3 0.000046( 19) 4 -0.000055( 37) 7 0.000074( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.012741728 RMS 0.002124162 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 100 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06444 NET REACTION COORDINATE UP TO THIS POINT = 0.64428 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012706 0.345320 -0.648910 2 1 0 -1.023007 0.311681 1.306207 3 6 0 1.632528 0.318938 0.506896 4 6 0 1.413653 0.984636 -0.849306 5 6 0 -0.072957 1.357334 -1.078450 6 6 0 -0.816221 -0.464448 0.530956 7 6 0 0.682556 -0.854692 0.732792 8 1 0 0.899856 -1.669002 0.036703 9 1 0 0.785467 -1.255865 1.740849 10 6 0 -1.811720 -1.607664 0.724129 11 1 0 -2.841129 -1.254913 0.649640 12 1 0 -1.653785 -2.384044 -0.026043 13 1 0 -1.673564 -2.053657 1.708672 14 1 0 -1.939528 0.230347 -1.211228 15 1 0 -0.294164 1.707576 -2.086106 16 1 0 -0.334488 2.208249 -0.412551 17 1 0 2.014165 1.888251 -0.948243 18 1 0 1.708393 0.311394 -1.657700 19 1 0 2.662454 -0.040659 0.567935 20 1 0 1.509138 1.054961 1.306950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.955434 0.000000 3 C 2.886840 2.773232 0.000000 4 C 2.517162 3.322111 1.526546 0.000000 5 C 1.446307 2.771745 2.549562 1.549652 0.000000 6 C 1.444443 1.116311 2.571117 2.996216 2.541952 7 C 2.494603 2.144336 1.526722 2.533903 2.957103 8 H 2.861023 3.038444 2.170205 2.844432 3.368774 9 H 3.392369 2.432425 2.172591 3.481862 3.938800 10 C 2.517500 2.155172 3.952445 4.427047 3.881211 11 H 2.755015 2.488144 4.744574 5.036426 4.180060 12 H 2.871997 3.072410 4.288354 4.629788 4.195769 13 H 3.427830 2.485966 4.243078 5.030446 4.686667 14 H 1.090146 2.680318 3.964767 3.455975 2.184448 15 H 2.106556 3.739990 3.516265 2.229116 1.089483 16 H 1.996584 2.650501 2.878199 2.178068 1.111700 17 H 3.410599 4.097869 2.173895 1.089460 2.157523 18 H 2.902273 4.030545 2.165938 1.092533 2.145397 19 H 3.890565 3.775157 1.092604 2.149256 3.485317 20 H 3.269355 2.638982 1.094095 2.159514 2.878296 6 7 8 9 10 6 C 0.000000 7 C 1.561845 0.000000 8 H 2.154102 1.093096 0.000000 9 H 2.157680 1.089820 1.757236 0.000000 10 C 1.528161 2.605466 2.798027 2.811203 0.000000 11 H 2.176964 3.547315 3.813414 3.787207 1.090717 12 H 2.167166 2.893654 2.652603 3.216309 1.091086 13 H 2.155837 2.818006 3.092883 2.585409 1.089643 14 H 2.186268 3.439746 3.636888 4.283594 2.672120 15 H 3.440821 3.932606 4.163326 4.959150 4.603391 16 H 2.874992 3.424587 4.093715 4.229836 4.246815 17 H 3.966649 3.481781 3.855626 4.315828 5.445699 18 H 3.430134 2.850711 2.728864 3.854637 4.663377 19 H 3.504589 2.147050 2.457735 2.524981 4.743219 20 H 2.884106 2.158627 3.066713 2.460058 4.296201 11 12 13 14 15 11 H 0.000000 12 H 1.772363 0.000000 13 H 1.767130 1.766008 0.000000 14 H 2.545921 2.884675 3.716615 0.000000 15 H 4.769453 4.778471 5.518148 2.377990 0.000000 16 H 4.405109 4.793650 4.945356 2.669481 1.747308 17 H 6.000549 5.705857 6.016409 4.295287 2.579876 18 H 5.336223 4.607811 5.325745 3.676035 2.478526 19 H 5.636533 4.947138 4.914722 4.941366 4.340720 20 H 4.969144 4.858776 4.467043 4.349081 3.897517 16 17 18 19 20 16 H 0.000000 17 H 2.430131 0.000000 18 H 3.053165 1.755935 0.000000 19 H 3.873061 2.537669 2.446962 0.000000 20 H 2.772312 2.456689 3.062964 1.754043 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3665859 2.1953981 1.5860443 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.0753691956 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.012706 0.345320 -0.648910 2 H 2 1.4430 1.100 -1.023007 0.311681 1.306207 3 C 3 1.9255 1.100 1.632528 0.318938 0.506896 4 C 4 1.9255 1.100 1.413653 0.984636 -0.849306 5 C 5 1.9255 1.100 -0.072957 1.357334 -1.078450 6 C 6 1.9255 1.100 -0.816221 -0.464448 0.530956 7 C 7 1.9255 1.100 0.682556 -0.854692 0.732792 8 H 8 1.4430 1.100 0.899856 -1.669002 0.036703 9 H 9 1.4430 1.100 0.785467 -1.255865 1.740849 10 C 10 1.9255 1.100 -1.811720 -1.607664 0.724129 11 H 11 1.4430 1.100 -2.841129 -1.254913 0.649640 12 H 12 1.4430 1.100 -1.653785 -2.384044 -0.026043 13 H 13 1.4430 1.100 -1.673564 -2.053657 1.708672 14 H 14 1.4430 1.100 -1.939528 0.230347 -1.211228 15 H 15 1.4430 1.100 -0.294164 1.707576 -2.086106 16 H 16 1.4430 1.100 -0.334488 2.208249 -0.412551 17 H 17 1.4430 1.100 2.014165 1.888251 -0.948243 18 H 18 1.4430 1.100 1.708393 0.311394 -1.657700 19 H 19 1.4430 1.100 2.662454 -0.040659 0.567935 20 H 20 1.4430 1.100 1.509138 1.054961 1.306950 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.51D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000230 0.000235 0.000085 Rot= 1.000000 0.000022 -0.000011 0.000007 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5896812. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1394. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 962 497. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1394. Iteration 1 A^-1*A deviation from orthogonality is 9.99D-14 for 1218 1198. Error on total polarization charges = 0.00972 SCF Done: E(RB3LYP) = -274.432334673 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.75109251D+02 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 -0.001766495 0.002601269 0.002231831 2 1 -0.000281703 -0.000022034 -0.000259484 3 6 -0.000002208 0.000355881 0.000443757 4 6 0.000039829 0.000342065 0.000098210 5 6 0.001275816 -0.002036987 -0.001820266 6 6 0.001405139 -0.001712713 -0.001452724 7 6 -0.000181179 0.000121742 0.000691258 8 1 0.000097362 -0.000026043 0.000128358 9 1 0.000034458 0.000067161 0.000078423 10 6 0.000171337 -0.000719223 -0.000604024 11 1 0.000040974 -0.000000664 -0.000124029 12 1 0.000013152 -0.000124603 0.000019998 13 1 -0.000031386 0.000029373 -0.000006302 14 1 -0.000696389 0.001229661 0.001080234 15 1 0.000028822 -0.000346009 -0.000216700 16 1 -0.000267771 0.000041076 -0.000523789 17 1 0.000006941 0.000036935 0.000072412 18 1 0.000162382 0.000042157 0.000050195 19 1 0.000004673 0.000074673 0.000094460 20 1 -0.000053752 0.000046282 0.000018182 ------------------------------------------------------------------- Cartesian Forces: Max 0.002601269 RMS 0.000783397 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000110( 1) 3 C 1 -0.000158( 2) 2 0.004607( 20) 4 C 3 0.001793( 3) 2 -0.000809( 21) 1 -0.001450( 38) 0 5 C 1 -0.000505( 4) 4 0.000269( 22) 3 -0.005475( 39) 0 6 C 1 -0.000554( 5) 5 -0.000935( 23) 4 -0.013529( 40) 0 7 C 3 0.000037( 6) 4 0.003339( 24) 6 -0.001804( 41) 0 8 H 7 -0.000045( 7) 3 -0.000012( 25) 6 0.000302( 42) 0 9 H 7 0.000113( 8) 3 -0.000227( 26) 6 0.000256( 43) 0 10 C 6 0.000407( 9) 1 -0.001047( 27) 2 0.002325( 44) 0 11 H 10 -0.000032( 10) 6 -0.000065( 28) 9 0.000458( 45) 0 12 H 10 0.000076( 11) 6 0.000136( 29) 11 0.000150( 46) 0 13 H 10 -0.000022( 12) 6 0.000010( 30) 11 0.000072( 47) 0 14 H 1 -0.000437( 13) 5 0.000044( 31) 6 -0.003123( 48) 0 15 H 5 0.000077( 14) 1 -0.000463( 32) 4 -0.000634( 49) 0 16 H 5 -0.000256( 15) 1 0.000153( 33) 4 -0.001058( 50) 0 17 H 4 0.000027( 16) 3 -0.000132( 34) 5 -0.000081( 51) 0 18 H 4 -0.000023( 17) 3 -0.000091( 35) 5 -0.000324( 52) 0 19 H 3 -0.000016( 18) 4 0.000125( 36) 7 0.000201( 53) 0 20 H 3 0.000050( 19) 4 -0.000064( 37) 7 0.000084( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.013529101 RMS 0.002257923 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 100 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 0.70872 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014563 0.348206 -0.646377 2 1 0 -1.026702 0.311434 1.302873 3 6 0 1.632518 0.319334 0.507384 4 6 0 1.413694 0.985005 -0.849205 5 6 0 -0.071542 1.355091 -1.080463 6 6 0 -0.814671 -0.466344 0.529356 7 6 0 0.682353 -0.854557 0.733554 8 1 0 0.901126 -1.669349 0.038375 9 1 0 0.785927 -1.254981 1.741867 10 6 0 -1.811533 -1.608461 0.723454 11 1 0 -2.840600 -1.254944 0.648005 12 1 0 -1.653607 -2.385690 -0.025790 13 1 0 -1.673970 -2.053277 1.708588 14 1 0 -1.949617 0.246322 -1.197686 15 1 0 -0.293819 1.702981 -2.088968 16 1 0 -0.337999 2.208976 -0.419354 17 1 0 2.014266 1.888710 -0.947309 18 1 0 1.710511 0.311913 -1.657062 19 1 0 2.662508 -0.039665 0.569191 20 1 0 1.508408 1.055580 1.307180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.949635 0.000000 3 C 2.887738 2.775664 0.000000 4 C 2.518548 3.322750 1.526871 0.000000 5 C 1.446214 2.771613 2.549092 1.548021 0.000000 6 C 1.444229 1.117239 2.570312 2.995406 2.541925 7 C 2.496072 2.145816 1.527084 2.534556 2.956613 8 H 2.865184 3.039568 2.170199 2.845368 3.368251 9 H 3.393476 2.435568 2.172357 3.482138 3.938689 10 C 2.517965 2.153528 3.952792 4.427348 3.881279 11 H 2.753168 2.484476 4.744145 5.035676 4.179422 12 H 2.875360 3.071291 4.289527 4.631191 4.196273 13 H 3.427506 2.485039 4.243234 5.030619 4.686528 14 H 1.090252 2.666235 3.967907 3.461062 2.184096 15 H 2.106170 3.738730 3.516574 2.228923 1.089732 16 H 1.992923 2.653497 2.883146 2.179749 1.112288 17 H 3.411380 4.098610 2.173662 1.089493 2.157099 18 H 2.906686 4.031568 2.165863 1.092605 2.143921 19 H 3.892158 3.777807 1.092511 2.149728 3.484498 20 H 3.268355 2.642073 1.094137 2.159618 2.878678 6 7 8 9 10 6 C 0.000000 7 C 1.559964 0.000000 8 H 2.152265 1.093170 0.000000 9 H 2.157323 1.089845 1.756945 0.000000 10 C 1.528345 2.605368 2.798493 2.812278 0.000000 11 H 2.177236 3.546665 3.813646 3.787906 1.090709 12 H 2.167000 2.894422 2.654039 3.217831 1.091051 13 H 2.155768 2.817779 3.093239 2.586402 1.089621 14 H 2.186017 3.445126 3.650257 4.286967 2.673961 15 H 3.439895 3.931989 4.162462 4.958899 4.602045 16 H 2.878299 3.428637 4.097115 4.234748 4.248545 17 H 3.966069 3.482070 3.856221 4.315470 5.445952 18 H 3.429672 2.851806 2.730385 3.855221 4.664706 19 H 3.503486 2.147574 2.457661 2.524623 4.743623 20 H 2.884087 2.158712 3.066577 2.459598 4.296494 11 12 13 14 15 11 H 0.000000 12 H 1.772438 0.000000 13 H 1.767257 1.766063 0.000000 14 H 2.540518 2.896282 3.716257 0.000000 15 H 4.767225 4.777338 5.516857 2.378635 0.000000 16 H 4.404658 4.795485 4.947702 2.656148 1.745162 17 H 5.999777 5.707275 6.016322 4.297964 2.581692 18 H 5.336758 4.610358 5.326953 3.689426 2.477690 19 H 5.636250 4.948402 4.915068 4.947255 4.340793 20 H 4.968592 4.859782 4.466950 4.345939 3.898842 16 17 18 19 20 16 H 0.000000 17 H 2.431966 0.000000 18 H 3.054040 1.755650 0.000000 19 H 3.877712 2.537444 2.446652 0.000000 20 H 2.778572 2.456160 3.062779 1.753892 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3659337 2.1955930 1.5855621 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.0793001363 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.014563 0.348206 -0.646377 2 H 2 1.4430 1.100 -1.026702 0.311434 1.302873 3 C 3 1.9255 1.100 1.632518 0.319334 0.507384 4 C 4 1.9255 1.100 1.413694 0.985005 -0.849205 5 C 5 1.9255 1.100 -0.071542 1.355091 -1.080463 6 C 6 1.9255 1.100 -0.814671 -0.466344 0.529356 7 C 7 1.9255 1.100 0.682353 -0.854557 0.733554 8 H 8 1.4430 1.100 0.901126 -1.669349 0.038375 9 H 9 1.4430 1.100 0.785927 -1.254981 1.741867 10 C 10 1.9255 1.100 -1.811533 -1.608461 0.723454 11 H 11 1.4430 1.100 -2.840600 -1.254944 0.648005 12 H 12 1.4430 1.100 -1.653607 -2.385690 -0.025790 13 H 13 1.4430 1.100 -1.673970 -2.053277 1.708588 14 H 14 1.4430 1.100 -1.949617 0.246322 -1.197686 15 H 15 1.4430 1.100 -0.293819 1.702981 -2.088968 16 H 16 1.4430 1.100 -0.337999 2.208976 -0.419354 17 H 17 1.4430 1.100 2.014266 1.888710 -0.947309 18 H 18 1.4430 1.100 1.710511 0.311913 -1.657062 19 H 19 1.4430 1.100 2.662508 -0.039665 0.569191 20 H 20 1.4430 1.100 1.508408 1.055580 1.307180 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.50D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000228 0.000232 0.000081 Rot= 1.000000 0.000024 -0.000009 0.000007 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5905227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1399. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1375 778. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1399. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 974 962. Error on total polarization charges = 0.00972 SCF Done: E(RB3LYP) = -274.432504791 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.75525908D+02 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 -0.001857146 0.002725249 0.002342404 2 1 -0.000295999 -0.000028006 -0.000276764 3 6 -0.000027334 0.000386074 0.000467214 4 6 0.000052767 0.000312397 0.000075257 5 6 0.001281032 -0.002093348 -0.001878084 6 6 0.001426231 -0.001769006 -0.001527331 7 6 -0.000179566 0.000119984 0.000702098 8 1 0.000105756 -0.000027616 0.000135450 9 1 0.000028599 0.000071053 0.000082470 10 6 0.000175902 -0.000766550 -0.000643038 11 1 0.000043395 -0.000001965 -0.000131885 12 1 0.000015061 -0.000130035 0.000019625 13 1 -0.000033093 0.000030427 -0.000008089 14 1 -0.000620911 0.001294448 0.001197037 15 1 0.000031447 -0.000373424 -0.000230438 16 1 -0.000265057 0.000041674 -0.000570078 17 1 0.000002959 0.000038654 0.000070998 18 1 0.000172944 0.000040079 0.000054593 19 1 0.000003450 0.000079908 0.000100621 20 1 -0.000060436 0.000050005 0.000017940 ------------------------------------------------------------------- Cartesian Forces: Max 0.002725249 RMS 0.000814970 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000127( 1) 3 C 1 -0.000192( 2) 2 0.004873( 20) 4 C 3 0.001882( 3) 2 -0.000804( 21) 1 -0.001604( 38) 0 5 C 1 -0.000535( 4) 4 0.000362( 22) 3 -0.005727( 39) 0 6 C 1 -0.000613( 5) 5 -0.000890( 23) 4 -0.014135( 40) 0 7 C 3 0.000037( 6) 4 0.003468( 24) 6 -0.001847( 41) 0 8 H 7 -0.000047( 7) 3 -0.000017( 25) 6 0.000322( 42) 0 9 H 7 0.000118( 8) 3 -0.000229( 26) 6 0.000281( 43) 0 10 C 6 0.000437( 9) 1 -0.001132( 27) 2 0.002478( 44) 0 11 H 10 -0.000034( 10) 6 -0.000066( 28) 9 0.000482( 45) 0 12 H 10 0.000080( 11) 6 0.000139( 29) 11 0.000157( 46) 0 13 H 10 -0.000024( 12) 6 0.000012( 30) 11 0.000074( 47) 0 14 H 1 -0.000581( 13) 5 0.000055( 31) 6 -0.003218( 48) 0 15 H 5 0.000079( 14) 1 -0.000498( 32) 4 -0.000683( 49) 0 16 H 5 -0.000286( 15) 1 0.000201( 33) 4 -0.001113( 50) 0 17 H 4 0.000027( 16) 3 -0.000126( 34) 5 -0.000088( 51) 0 18 H 4 -0.000022( 17) 3 -0.000106( 35) 5 -0.000341( 52) 0 19 H 3 -0.000019( 18) 4 0.000134( 36) 7 0.000214( 53) 0 20 H 3 0.000053( 19) 4 -0.000072( 37) 7 0.000096( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.014135044 RMS 0.002362351 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 100 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 0.77317 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016358 0.351106 -0.643788 2 1 0 -1.030422 0.311170 1.299514 3 6 0 1.632482 0.319745 0.507875 4 6 0 1.413745 0.985326 -0.849133 5 6 0 -0.070177 1.352877 -1.082458 6 6 0 -0.813162 -0.468221 0.527744 7 6 0 0.682160 -0.854430 0.734294 8 1 0 0.902445 -1.669709 0.040055 9 1 0 0.786298 -1.254084 1.742885 10 6 0 -1.811350 -1.609272 0.722765 11 1 0 -2.840076 -1.254997 0.646338 12 1 0 -1.653410 -2.387338 -0.025554 13 1 0 -1.674380 -2.052900 1.708490 14 1 0 -1.959230 0.262311 -1.183820 15 1 0 -0.293472 1.698231 -2.091886 16 1 0 -0.341356 2.209817 -0.426352 17 1 0 2.014314 1.889163 -0.946433 18 1 0 1.712671 0.312369 -1.656411 19 1 0 2.662541 -0.038644 0.570475 20 1 0 1.507620 1.056222 1.307398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.943763 0.000000 3 C 2.888540 2.778096 0.000000 4 C 2.519881 3.323420 1.527192 0.000000 5 C 1.446110 2.771463 2.548640 1.546467 0.000000 6 C 1.443978 1.118160 2.569525 2.994612 2.541883 7 C 2.497476 2.147332 1.527437 2.535184 2.956146 8 H 2.869345 3.040739 2.170193 2.846277 3.367797 9 H 3.394467 2.438662 2.172145 3.482413 3.938573 10 C 2.518444 2.151880 3.953133 4.427644 3.881344 11 H 2.751352 2.480800 4.743707 5.034925 4.178765 12 H 2.878736 3.070157 4.290680 4.632556 4.196770 13 H 3.427163 2.484104 4.243378 5.030782 4.686381 14 H 1.090196 2.651796 3.970582 3.465793 2.183604 15 H 2.105777 3.737462 3.516856 2.228734 1.089989 16 H 1.989400 2.656743 2.888112 2.181399 1.112816 17 H 3.412064 4.099360 2.173449 1.089529 2.156666 18 H 2.911100 4.032624 2.165784 1.092669 2.142575 19 H 3.893666 3.780455 1.092421 2.150185 3.483715 20 H 3.267228 2.645150 1.094178 2.159738 2.879038 6 7 8 9 10 6 C 0.000000 7 C 1.558143 0.000000 8 H 2.150517 1.093240 0.000000 9 H 2.156947 1.089874 1.756663 0.000000 10 C 1.528532 2.605286 2.799005 2.813286 0.000000 11 H 2.177489 3.546031 3.813926 3.788536 1.090701 12 H 2.166833 2.895180 2.655502 3.219288 1.091014 13 H 2.155705 2.817565 3.093629 2.587321 1.089597 14 H 2.185543 3.450103 3.663299 4.289870 2.675772 15 H 3.438903 3.931313 4.161539 4.958582 4.600629 16 H 2.881803 3.432826 4.100647 4.239788 4.250505 17 H 3.965485 3.482352 3.856810 4.315142 5.446189 18 H 3.429240 2.852866 2.731867 3.855795 4.666038 19 H 3.502410 2.148081 2.457572 2.524307 4.744025 20 H 2.884062 2.158801 3.066447 2.459160 4.296768 11 12 13 14 15 11 H 0.000000 12 H 1.772515 0.000000 13 H 1.767388 1.766125 0.000000 14 H 2.535270 2.907876 3.715750 0.000000 15 H 4.764936 4.776089 5.515500 2.379327 0.000000 16 H 4.404453 4.797495 4.950279 2.642736 1.742991 17 H 5.998980 5.708649 6.016223 4.300238 2.583485 18 H 5.337302 4.612875 5.328149 3.702526 2.476865 19 H 5.635962 4.949652 4.915404 4.952665 4.340843 20 H 4.968017 4.860759 4.466838 4.342293 3.900159 16 17 18 19 20 16 H 0.000000 17 H 2.433615 0.000000 18 H 3.054895 1.755374 0.000000 19 H 3.882350 2.537252 2.446321 0.000000 20 H 2.784849 2.455663 3.062602 1.753748 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3653212 2.1957758 1.5851055 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.0843873566 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.016358 0.351106 -0.643788 2 H 2 1.4430 1.100 -1.030422 0.311170 1.299514 3 C 3 1.9255 1.100 1.632482 0.319745 0.507875 4 C 4 1.9255 1.100 1.413745 0.985326 -0.849133 5 C 5 1.9255 1.100 -0.070177 1.352877 -1.082458 6 C 6 1.9255 1.100 -0.813162 -0.468221 0.527744 7 C 7 1.9255 1.100 0.682160 -0.854430 0.734294 8 H 8 1.4430 1.100 0.902445 -1.669709 0.040055 9 H 9 1.4430 1.100 0.786298 -1.254084 1.742885 10 C 10 1.9255 1.100 -1.811350 -1.609272 0.722765 11 H 11 1.4430 1.100 -2.840076 -1.254997 0.646338 12 H 12 1.4430 1.100 -1.653410 -2.387338 -0.025554 13 H 13 1.4430 1.100 -1.674380 -2.052900 1.708490 14 H 14 1.4430 1.100 -1.959230 0.262311 -1.183820 15 H 15 1.4430 1.100 -0.293472 1.698231 -2.091886 16 H 16 1.4430 1.100 -0.341356 2.209817 -0.426352 17 H 17 1.4430 1.100 2.014314 1.889163 -0.946433 18 H 18 1.4430 1.100 1.712671 0.312369 -1.656411 19 H 19 1.4430 1.100 2.662541 -0.038644 0.570475 20 H 20 1.4430 1.100 1.507620 1.056222 1.307398 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.50D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000220 0.000231 0.000081 Rot= 1.000000 0.000027 -0.000008 0.000008 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5913648. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1400. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1376 778. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1400. Iteration 1 A^-1*A deviation from orthogonality is 5.26D-15 for 974 962. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -274.432681924 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.75786062D+02 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 -0.001858159 0.002843069 0.002495006 2 1 -0.000306890 -0.000028948 -0.000286963 3 6 -0.000054112 0.000414976 0.000487506 4 6 0.000062310 0.000277808 0.000049905 5 6 0.001284014 -0.002140228 -0.001930559 6 6 0.001442990 -0.001819491 -0.001594966 7 6 -0.000178203 0.000117539 0.000708723 8 1 0.000112890 -0.000029595 0.000140624 9 1 0.000023099 0.000074573 0.000085112 10 6 0.000177861 -0.000806635 -0.000681357 11 1 0.000045209 -0.000004606 -0.000139723 12 1 0.000017377 -0.000134664 0.000018770 13 1 -0.000034718 0.000031350 -0.000009339 14 1 -0.000619995 0.001336496 0.001254220 15 1 0.000031874 -0.000400621 -0.000242459 16 1 -0.000260573 0.000055199 -0.000604292 17 1 -0.000000823 0.000038868 0.000068767 18 1 0.000181672 0.000036117 0.000057107 19 1 0.000001835 0.000085101 0.000106654 20 1 -0.000067657 0.000053693 0.000017264 ------------------------------------------------------------------- Cartesian Forces: Max 0.002843069 RMS 0.000842433 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000135( 1) 3 C 1 -0.000237( 2) 2 0.005146( 20) 4 C 3 0.001963( 3) 2 -0.000809( 21) 1 -0.001740( 38) 0 5 C 1 -0.000553( 4) 4 0.000452( 22) 3 -0.005989( 39) 0 6 C 1 -0.000670( 5) 5 -0.000829( 23) 4 -0.014698( 40) 0 7 C 3 0.000038( 6) 4 0.003569( 24) 6 -0.001878( 41) 0 8 H 7 -0.000048( 7) 3 -0.000022( 25) 6 0.000339( 42) 0 9 H 7 0.000122( 8) 3 -0.000230( 26) 6 0.000303( 43) 0 10 C 6 0.000464( 9) 1 -0.001222( 27) 2 0.002619( 44) 0 11 H 10 -0.000036( 10) 6 -0.000065( 28) 9 0.000506( 45) 0 12 H 10 0.000084( 11) 6 0.000140( 29) 11 0.000163( 46) 0 13 H 10 -0.000026( 12) 6 0.000014( 30) 11 0.000076( 47) 0 14 H 1 -0.000627( 13) 5 0.000068( 31) 6 -0.003315( 48) 0 15 H 5 0.000081( 14) 1 -0.000537( 32) 4 -0.000727( 49) 0 16 H 5 -0.000299( 15) 1 0.000256( 33) 4 -0.001159( 50) 0 17 H 4 0.000025( 16) 3 -0.000118( 34) 5 -0.000092( 51) 0 18 H 4 -0.000019( 17) 3 -0.000120( 35) 5 -0.000355( 52) 0 19 H 3 -0.000021( 18) 4 0.000142( 36) 7 0.000227( 53) 0 20 H 3 0.000056( 19) 4 -0.000081( 37) 7 0.000108( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.014698048 RMS 0.002460941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 100 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 0.83762 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018092 0.354023 -0.641132 2 1 0 -1.034142 0.310899 1.296144 3 6 0 1.632418 0.320172 0.508371 4 6 0 1.413803 0.985598 -0.849090 5 6 0 -0.068859 1.350695 -1.084434 6 6 0 -0.811689 -0.470083 0.526121 7 6 0 0.681976 -0.854310 0.735014 8 1 0 0.903808 -1.670082 0.041739 9 1 0 0.786590 -1.253175 1.743901 10 6 0 -1.811170 -1.610096 0.722059 11 1 0 -2.839554 -1.255079 0.644628 12 1 0 -1.653187 -2.388987 -0.025338 13 1 0 -1.674798 -2.052526 1.708378 14 1 0 -1.968478 0.278266 -1.169722 15 1 0 -0.293136 1.693313 -2.094861 16 1 0 -0.344537 2.210802 -0.433532 17 1 0 2.014314 1.889601 -0.945616 18 1 0 1.714863 0.312758 -1.655753 19 1 0 2.662554 -0.037591 0.571792 20 1 0 1.506767 1.056890 1.307602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.937823 0.000000 3 C 2.889240 2.780507 0.000000 4 C 2.521159 3.324107 1.527509 0.000000 5 C 1.445999 2.771299 2.548204 1.544981 0.000000 6 C 1.443687 1.119086 2.568751 2.993831 2.541833 7 C 2.498816 2.148870 1.527781 2.535787 2.955705 8 H 2.873502 3.041951 2.170191 2.847157 3.367408 9 H 3.395342 2.441697 2.171954 3.482686 3.938453 10 C 2.518934 2.150249 3.953467 4.427933 3.881411 11 H 2.749566 2.477150 4.743261 5.034171 4.178093 12 H 2.882126 3.069025 4.291805 4.633877 4.197261 13 H 3.426797 2.483174 4.243512 5.030934 4.686230 14 H 1.090129 2.637147 3.972935 3.470295 2.183102 15 H 2.105370 3.736184 3.517114 2.228552 1.090252 16 H 1.986052 2.660256 2.893098 2.183020 1.113309 17 H 3.412652 4.100107 2.173253 1.089566 2.156224 18 H 2.915510 4.033699 2.165706 1.092729 2.141350 19 H 3.895087 3.783080 1.092335 2.150628 3.482964 20 H 3.265961 2.648180 1.094217 2.159872 2.879367 6 7 8 9 10 6 C 0.000000 7 C 1.556375 0.000000 8 H 2.148849 1.093308 0.000000 9 H 2.156553 1.089903 1.756390 0.000000 10 C 1.528720 2.605218 2.799561 2.814234 0.000000 11 H 2.177728 3.545414 3.814245 3.789106 1.090691 12 H 2.166661 2.895921 2.656981 3.220681 1.090978 13 H 2.155648 2.817365 3.094052 2.588176 1.089572 14 H 2.184964 3.454802 3.676102 4.292425 2.677591 15 H 3.437837 3.930575 4.160547 4.958194 4.599128 16 H 2.885534 3.437171 4.104328 4.244974 4.252725 17 H 3.964898 3.482627 3.857387 4.314841 5.446407 18 H 3.428830 2.853887 2.733302 3.856356 4.667362 19 H 3.501357 2.148571 2.457472 2.524029 4.744424 20 H 2.884025 2.158894 3.066324 2.458742 4.297020 11 12 13 14 15 11 H 0.000000 12 H 1.772589 0.000000 13 H 1.767524 1.766195 0.000000 14 H 2.530175 2.919462 3.715144 0.000000 15 H 4.762569 4.774708 5.514066 2.380129 0.000000 16 H 4.404528 4.799713 4.953114 2.629422 1.740820 17 H 5.998160 5.709973 6.016112 4.302239 2.585270 18 H 5.337844 4.615348 5.329329 3.715429 2.476046 19 H 5.635670 4.950883 4.915731 4.957731 4.340872 20 H 4.967418 4.861698 4.466704 4.338286 3.901466 16 17 18 19 20 16 H 0.000000 17 H 2.435073 0.000000 18 H 3.055737 1.755107 0.000000 19 H 3.886972 2.537088 2.445981 0.000000 20 H 2.791127 2.455199 3.062435 1.753610 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3647339 2.1959447 1.5846731 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.0899026072 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.018092 0.354023 -0.641132 2 H 2 1.4430 1.100 -1.034142 0.310899 1.296144 3 C 3 1.9255 1.100 1.632418 0.320172 0.508371 4 C 4 1.9255 1.100 1.413803 0.985598 -0.849090 5 C 5 1.9255 1.100 -0.068859 1.350695 -1.084434 6 C 6 1.9255 1.100 -0.811689 -0.470083 0.526121 7 C 7 1.9255 1.100 0.681976 -0.854310 0.735014 8 H 8 1.4430 1.100 0.903808 -1.670082 0.041739 9 H 9 1.4430 1.100 0.786590 -1.253175 1.743901 10 C 10 1.9255 1.100 -1.811170 -1.610096 0.722059 11 H 11 1.4430 1.100 -2.839554 -1.255079 0.644628 12 H 12 1.4430 1.100 -1.653187 -2.388987 -0.025338 13 H 13 1.4430 1.100 -1.674798 -2.052526 1.708378 14 H 14 1.4430 1.100 -1.968478 0.278266 -1.169722 15 H 15 1.4430 1.100 -0.293136 1.693313 -2.094861 16 H 16 1.4430 1.100 -0.344537 2.210802 -0.433532 17 H 17 1.4430 1.100 2.014314 1.889601 -0.945616 18 H 18 1.4430 1.100 1.714863 0.312758 -1.655753 19 H 19 1.4430 1.100 2.662554 -0.037591 0.571792 20 H 20 1.4430 1.100 1.506767 1.056890 1.307602 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.50D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000213 0.000229 0.000079 Rot= 1.000000 0.000030 -0.000006 0.000008 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5913648. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1404. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1341 957. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1404. Iteration 1 A^-1*A deviation from orthogonality is 4.01D-15 for 973 961. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -274.432864594 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.75881125D+02 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 -0.001848390 0.002948251 0.002644277 2 1 -0.000313825 -0.000029680 -0.000294501 3 6 -0.000083579 0.000442279 0.000503911 4 6 0.000071794 0.000235158 0.000020873 5 6 0.001273383 -0.002163207 -0.001965822 6 6 0.001447661 -0.001855966 -0.001649746 7 6 -0.000173235 0.000112707 0.000708501 8 1 0.000119437 -0.000031427 0.000144720 9 1 0.000017323 0.000077403 0.000087223 10 6 0.000179065 -0.000843200 -0.000717327 11 1 0.000046624 -0.000008165 -0.000147773 12 1 0.000020335 -0.000138577 0.000017593 13 1 -0.000036611 0.000032041 -0.000010707 14 1 -0.000610302 0.001362943 0.001294119 15 1 0.000031917 -0.000427375 -0.000253136 16 1 -0.000250740 0.000070037 -0.000635652 17 1 -0.000004519 0.000038215 0.000065438 18 1 0.000188844 0.000031078 0.000059282 19 1 0.000000084 0.000090134 0.000112448 20 1 -0.000075266 0.000057351 0.000016279 ------------------------------------------------------------------- Cartesian Forces: Max 0.002948251 RMS 0.000864398 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000140( 1) 3 C 1 -0.000287( 2) 2 0.005396( 20) 4 C 3 0.002032( 3) 2 -0.000818( 21) 1 -0.001860( 38) 0 5 C 1 -0.000561( 4) 4 0.000567( 22) 3 -0.006226( 39) 0 6 C 1 -0.000725( 5) 5 -0.000763( 23) 4 -0.015163( 40) 0 7 C 3 0.000039( 6) 4 0.003647( 24) 6 -0.001887( 41) 0 8 H 7 -0.000048( 7) 3 -0.000026( 25) 6 0.000354( 42) 0 9 H 7 0.000126( 8) 3 -0.000229( 26) 6 0.000325( 43) 0 10 C 6 0.000488( 9) 1 -0.001311( 27) 2 0.002755( 44) 0 11 H 10 -0.000038( 10) 6 -0.000061( 28) 9 0.000530( 45) 0 12 H 10 0.000088( 11) 6 0.000139( 29) 11 0.000168( 46) 0 13 H 10 -0.000028( 12) 6 0.000016( 30) 11 0.000078( 47) 0 14 H 1 -0.000666( 13) 5 0.000075( 31) 6 -0.003370( 48) 0 15 H 5 0.000082( 14) 1 -0.000575( 32) 4 -0.000769( 49) 0 16 H 5 -0.000310( 15) 1 0.000317( 33) 4 -0.001195( 50) 0 17 H 4 0.000023( 16) 3 -0.000109( 34) 5 -0.000094( 51) 0 18 H 4 -0.000016( 17) 3 -0.000134( 35) 5 -0.000364( 52) 0 19 H 3 -0.000025( 18) 4 0.000150( 36) 7 0.000239( 53) 0 20 H 3 0.000059( 19) 4 -0.000091( 37) 7 0.000120( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.015162681 RMS 0.002544356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 100 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 0.90207 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019775 0.356971 -0.638397 2 1 0 -1.037847 0.310616 1.292772 3 6 0 1.632326 0.320616 0.508869 4 6 0 1.413870 0.985818 -0.849078 5 6 0 -0.067585 1.348547 -1.086393 6 6 0 -0.810252 -0.471932 0.524485 7 6 0 0.681804 -0.854198 0.735716 8 1 0 0.905215 -1.670468 0.043430 9 1 0 0.786804 -1.252255 1.744916 10 6 0 -1.810993 -1.610937 0.721334 11 1 0 -2.839035 -1.255200 0.642859 12 1 0 -1.652928 -2.390644 -0.025140 13 1 0 -1.675232 -2.052152 1.708253 14 1 0 -1.977330 0.294141 -1.155466 15 1 0 -0.292809 1.688193 -2.097904 16 1 0 -0.347512 2.211957 -0.440917 17 1 0 2.014271 1.890019 -0.944862 18 1 0 1.717085 0.313071 -1.655086 19 1 0 2.662545 -0.036503 0.573148 20 1 0 1.505842 1.057586 1.307788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.931810 0.000000 3 C 2.889842 2.782882 0.000000 4 C 2.522392 3.324806 1.527822 0.000000 5 C 1.445887 2.771125 2.547784 1.543567 0.000000 6 C 1.443356 1.120020 2.567988 2.993063 2.541777 7 C 2.500097 2.150419 1.528117 2.536366 2.955292 8 H 2.877670 3.043196 2.170193 2.848008 3.367090 9 H 3.396103 2.444658 2.171783 3.482956 3.938333 10 C 2.519436 2.148641 3.953794 4.428213 3.881481 11 H 2.747803 2.473549 4.742807 5.033412 4.177409 12 H 2.885542 3.067902 4.292900 4.635150 4.197752 13 H 3.426407 2.482248 4.243641 5.031079 4.686079 14 H 1.090054 2.622359 3.974963 3.474554 2.182583 15 H 2.104944 3.734901 3.517340 2.228374 1.090522 16 H 1.982904 2.664083 2.898107 2.184600 1.113766 17 H 3.413150 4.100847 2.173072 1.089604 2.155771 18 H 2.919929 4.034789 2.165628 1.092783 2.140250 19 H 3.896427 3.785664 1.092253 2.151060 3.482248 20 H 3.264543 2.651141 1.094255 2.160019 2.879659 6 7 8 9 10 6 C 0.000000 7 C 1.554662 0.000000 8 H 2.147261 1.093374 0.000000 9 H 2.156141 1.089935 1.756126 0.000000 10 C 1.528910 2.605167 2.800158 2.815124 0.000000 11 H 2.177954 3.544817 3.814600 3.789624 1.090678 12 H 2.166483 2.896643 2.658469 3.222006 1.090941 13 H 2.155596 2.817186 3.094516 2.588977 1.089546 14 H 2.184302 3.459226 3.688646 4.294647 2.679434 15 H 3.436686 3.929761 4.159468 4.957727 4.597526 16 H 2.889531 3.441694 4.108179 4.250329 4.255246 17 H 3.964306 3.482893 3.857952 4.314564 5.446609 18 H 3.428439 2.854866 2.734687 3.856900 4.668674 19 H 3.500326 2.149044 2.457366 2.523786 4.744823 20 H 2.883969 2.158988 3.066208 2.458345 4.297248 11 12 13 14 15 11 H 0.000000 12 H 1.772655 0.000000 13 H 1.767664 1.766275 0.000000 14 H 2.525265 2.931031 3.714464 0.000000 15 H 4.760106 4.773173 5.512541 2.381004 0.000000 16 H 4.404933 4.802178 4.956248 2.616277 1.738657 17 H 5.997320 5.711245 6.015993 4.303959 2.587056 18 H 5.338376 4.617768 5.330492 3.728093 2.475221 19 H 5.635376 4.952094 4.916057 4.962446 4.340877 20 H 4.966797 4.862594 4.466551 4.333930 3.902761 16 17 18 19 20 16 H 0.000000 17 H 2.436314 0.000000 18 H 3.056555 1.754851 0.000000 19 H 3.891573 2.536947 2.445634 0.000000 20 H 2.797402 2.454766 3.062278 1.753479 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3641608 2.1960980 1.5842637 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.0956527922 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.019775 0.356971 -0.638397 2 H 2 1.4430 1.100 -1.037847 0.310616 1.292772 3 C 3 1.9255 1.100 1.632326 0.320616 0.508869 4 C 4 1.9255 1.100 1.413870 0.985818 -0.849078 5 C 5 1.9255 1.100 -0.067585 1.348547 -1.086393 6 C 6 1.9255 1.100 -0.810252 -0.471932 0.524485 7 C 7 1.9255 1.100 0.681804 -0.854198 0.735716 8 H 8 1.4430 1.100 0.905215 -1.670468 0.043430 9 H 9 1.4430 1.100 0.786804 -1.252255 1.744916 10 C 10 1.9255 1.100 -1.810993 -1.610937 0.721334 11 H 11 1.4430 1.100 -2.839035 -1.255200 0.642859 12 H 12 1.4430 1.100 -1.652928 -2.390644 -0.025140 13 H 13 1.4430 1.100 -1.675232 -2.052152 1.708253 14 H 14 1.4430 1.100 -1.977330 0.294141 -1.155466 15 H 15 1.4430 1.100 -0.292809 1.688193 -2.097904 16 H 16 1.4430 1.100 -0.347512 2.211957 -0.440917 17 H 17 1.4430 1.100 2.014271 1.890019 -0.944862 18 H 18 1.4430 1.100 1.717085 0.313071 -1.655086 19 H 19 1.4430 1.100 2.662545 -0.036503 0.573148 20 H 20 1.4430 1.100 1.505842 1.057586 1.307788 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.49D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000204 0.000225 0.000074 Rot= 1.000000 0.000033 -0.000004 0.000009 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5913648. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1381. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1379 893. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1381. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 975 963. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -274.433051018 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.75776013D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=653394279. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 8.51D-02 9.58D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 4.51D-03 1.23D-02. 57 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 4.54D-05 9.57D-04. 57 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 1.49D-07 3.87D-05. 57 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 2.12D-10 1.36D-06. 32 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 2.28D-13 5.82D-08. 3 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 2.79D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 320 with 63 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 -0.001827190 0.003036191 0.002785633 2 1 -0.000316085 -0.000030682 -0.000297794 3 6 -0.000115646 0.000467918 0.000516636 4 6 0.000082034 0.000184044 -0.000010441 5 6 0.001246925 -0.002158008 -0.001980366 6 6 0.001435343 -0.001875028 -0.001689756 7 6 -0.000163383 0.000106171 0.000701042 8 1 0.000125163 -0.000033020 0.000147604 9 1 0.000010963 0.000079697 0.000088523 10 6 0.000180320 -0.000877445 -0.000751258 11 1 0.000047446 -0.000013389 -0.000155855 12 1 0.000024272 -0.000141705 0.000016213 13 1 -0.000038797 0.000032325 -0.000012176 14 1 -0.000588899 0.001372273 0.001313058 15 1 0.000031161 -0.000454218 -0.000262407 16 1 -0.000234555 0.000087597 -0.000663317 17 1 -0.000008112 0.000036695 0.000060932 18 1 0.000194093 0.000024854 0.000061015 19 1 -0.000001869 0.000094944 0.000117874 20 1 -0.000083183 0.000060785 0.000014842 ------------------------------------------------------------------- Cartesian Forces: Max 0.003036191 RMS 0.000879625 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000139( 1) 3 C 1 -0.000341( 2) 2 0.005610( 20) 4 C 3 0.002088( 3) 2 -0.000834( 21) 1 -0.001953( 38) 0 5 C 1 -0.000559( 4) 4 0.000720( 22) 3 -0.006438( 39) 0 6 C 1 -0.000776( 5) 5 -0.000700( 23) 4 -0.015518( 40) 0 7 C 3 0.000037( 6) 4 0.003699( 24) 6 -0.001875( 41) 0 8 H 7 -0.000047( 7) 3 -0.000031( 25) 6 0.000366( 42) 0 9 H 7 0.000129( 8) 3 -0.000226( 26) 6 0.000346( 43) 0 10 C 6 0.000513( 9) 1 -0.001396( 27) 2 0.002892( 44) 0 11 H 10 -0.000040( 10) 6 -0.000054( 28) 9 0.000555( 45) 0 12 H 10 0.000092( 11) 6 0.000135( 29) 11 0.000175( 46) 0 13 H 10 -0.000030( 12) 6 0.000020( 30) 11 0.000081( 47) 0 14 H 1 -0.000696( 13) 5 0.000073( 31) 6 -0.003374( 48) 0 15 H 5 0.000081( 14) 1 -0.000614( 32) 4 -0.000809( 49) 0 16 H 5 -0.000317( 15) 1 0.000387( 33) 4 -0.001220( 50) 0 17 H 4 0.000020( 16) 3 -0.000099( 34) 5 -0.000094( 51) 0 18 H 4 -0.000012( 17) 3 -0.000148( 35) 5 -0.000369( 52) 0 19 H 3 -0.000028( 18) 4 0.000158( 36) 7 0.000250( 53) 0 20 H 3 0.000061( 19) 4 -0.000101( 37) 7 0.000134( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.015517739 RMS 0.002610792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 100 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 0.96651 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021414 0.359962 -0.635564 2 1 0 -1.041512 0.310314 1.289401 3 6 0 1.632200 0.321081 0.509375 4 6 0 1.413948 0.985976 -0.849101 5 6 0 -0.066367 1.346442 -1.088331 6 6 0 -0.808857 -0.473769 0.522831 7 6 0 0.681646 -0.854095 0.736396 8 1 0 0.906679 -1.670868 0.045133 9 1 0 0.786921 -1.251317 1.745934 10 6 0 -1.810816 -1.611803 0.720587 11 1 0 -2.838518 -1.255387 0.641013 12 1 0 -1.652617 -2.392314 -0.024963 13 1 0 -1.675686 -2.051782 1.708113 14 1 0 -1.985627 0.309916 -1.141084 15 1 0 -0.292494 1.682810 -2.101027 16 1 0 -0.350204 2.213312 -0.448558 17 1 0 2.014177 1.890414 -0.944182 18 1 0 1.719342 0.313298 -1.654405 19 1 0 2.662511 -0.035372 0.574549 20 1 0 1.504832 1.058317 1.307955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.925711 0.000000 3 C 2.890340 2.785192 0.000000 4 C 2.523584 3.325506 1.528128 0.000000 5 C 1.445771 2.770935 2.547383 1.542238 0.000000 6 C 1.442971 1.120957 2.567241 2.992309 2.541712 7 C 2.501324 2.151960 1.528441 2.536913 2.954914 8 H 2.881867 3.044459 2.170199 2.848823 3.366855 9 H 3.396738 2.447505 2.171638 3.483224 3.938211 10 C 2.519952 2.147070 3.954113 4.428484 3.881558 11 H 2.746064 2.470032 4.742352 5.032654 4.176717 12 H 2.888992 3.066790 4.293956 4.636364 4.198242 13 H 3.425990 2.481329 4.243768 5.031218 4.685929 14 H 1.089845 2.607415 3.976533 3.478422 2.181909 15 H 2.104479 3.733601 3.517521 2.228192 1.090794 16 H 1.980000 2.668298 2.903119 2.186097 1.114153 17 H 3.413552 4.101566 2.172910 1.089644 2.155307 18 H 2.924373 4.035879 2.165547 1.092830 2.139295 19 H 3.897687 3.788178 1.092175 2.151474 3.481573 20 H 3.262957 2.654000 1.094290 2.160181 2.879907 6 7 8 9 10 6 C 0.000000 7 C 1.553015 0.000000 8 H 2.145764 1.093436 0.000000 9 H 2.155706 1.089970 1.755872 0.000000 10 C 1.529102 2.605136 2.800804 2.815941 0.000000 11 H 2.178169 3.544247 3.814997 3.790076 1.090659 12 H 2.166293 2.897339 2.659962 3.223243 1.090902 13 H 2.155555 2.817038 3.095030 2.589712 1.089518 14 H 2.183475 3.463264 3.700817 4.296434 2.681302 15 H 3.435417 3.928843 4.158266 4.957151 4.595789 16 H 2.893849 3.446421 4.112218 4.255879 4.258144 17 H 3.963711 3.483147 3.858500 4.314320 5.446792 18 H 3.428063 2.855792 2.736012 3.857425 4.669969 19 H 3.499322 2.149495 2.457249 2.523589 4.745220 20 H 2.883897 2.159082 3.066098 2.457974 4.297448 11 12 13 14 15 11 H 0.000000 12 H 1.772706 0.000000 13 H 1.767803 1.766365 0.000000 14 H 2.520608 2.942561 3.713705 0.000000 15 H 4.757523 4.771437 5.510894 2.381812 0.000000 16 H 4.405762 4.804946 4.959754 2.603290 1.736495 17 H 5.996462 5.712452 6.015868 4.305250 2.588845 18 H 5.338895 4.620122 5.331637 3.740362 2.474373 19 H 5.635084 4.953274 4.916384 4.966670 4.340842 20 H 4.966158 4.863436 4.466379 4.329111 3.904040 16 17 18 19 20 16 H 0.000000 17 H 2.437253 0.000000 18 H 3.057310 1.754605 0.000000 19 H 3.896124 2.536835 2.445275 0.000000 20 H 2.803660 2.454371 3.062131 1.753357 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3636150 2.1962359 1.5838803 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.1023485981 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.021414 0.359962 -0.635564 2 H 2 1.4430 1.100 -1.041512 0.310314 1.289401 3 C 3 1.9255 1.100 1.632200 0.321081 0.509375 4 C 4 1.9255 1.100 1.413948 0.985976 -0.849101 5 C 5 1.9255 1.100 -0.066367 1.346442 -1.088331 6 C 6 1.9255 1.100 -0.808857 -0.473769 0.522831 7 C 7 1.9255 1.100 0.681646 -0.854095 0.736396 8 H 8 1.4430 1.100 0.906679 -1.670868 0.045133 9 H 9 1.4430 1.100 0.786921 -1.251317 1.745934 10 C 10 1.9255 1.100 -1.810816 -1.611803 0.720587 11 H 11 1.4430 1.100 -2.838518 -1.255387 0.641013 12 H 12 1.4430 1.100 -1.652617 -2.392314 -0.024963 13 H 13 1.4430 1.100 -1.675686 -2.051782 1.708113 14 H 14 1.4430 1.100 -1.985627 0.309916 -1.141084 15 H 15 1.4430 1.100 -0.292494 1.682810 -2.101027 16 H 16 1.4430 1.100 -0.350204 2.213312 -0.448558 17 H 17 1.4430 1.100 2.014177 1.890414 -0.944182 18 H 18 1.4430 1.100 1.719342 0.313298 -1.654405 19 H 19 1.4430 1.100 2.662511 -0.035372 0.574549 20 H 20 1.4430 1.100 1.504832 1.058317 1.307955 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.48D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000192 0.000220 0.000069 Rot= 1.000000 0.000037 -0.000001 0.000008 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5888403. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 717. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 963 498. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 717. Iteration 1 A^-1*A deviation from orthogonality is 4.42D-15 for 975 963. Error on total polarization charges = 0.00972 SCF Done: E(RB3LYP) = -274.433239287 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.75436585D+02 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 -0.001720593 0.003105619 0.002944709 2 1 -0.000313710 -0.000030156 -0.000293337 3 6 -0.000148521 0.000490161 0.000524516 4 6 0.000089710 0.000127840 -0.000041238 5 6 0.001219500 -0.002131811 -0.001976884 6 6 0.001407896 -0.001880448 -0.001709823 7 6 -0.000151524 0.000100119 0.000688136 8 1 0.000129309 -0.000034762 0.000148466 9 1 0.000005378 0.000081720 0.000088516 10 6 0.000182675 -0.000908225 -0.000784532 11 1 0.000045618 -0.000020481 -0.000163604 12 1 0.000029542 -0.000145278 0.000014477 13 1 -0.000040579 0.000031884 -0.000013429 14 1 -0.000636467 0.001360731 0.001273083 15 1 0.000027604 -0.000479915 -0.000272605 16 1 -0.000216711 0.000119052 -0.000679765 17 1 -0.000010405 0.000033290 0.000055600 18 1 0.000196805 0.000016408 0.000060839 19 1 -0.000004019 0.000099779 0.000123496 20 1 -0.000091507 0.000064475 0.000013379 ------------------------------------------------------------------- Cartesian Forces: Max 0.003105619 RMS 0.000887761 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000129( 1) 3 C 1 -0.000403( 2) 2 0.005825( 20) 4 C 3 0.002133( 3) 2 -0.000864( 21) 1 -0.002011( 38) 0 5 C 1 -0.000536( 4) 4 0.000895( 22) 3 -0.006658( 39) 0 6 C 1 -0.000817( 5) 5 -0.000649( 23) 4 -0.015817( 40) 0 7 C 3 0.000033( 6) 4 0.003722( 24) 6 -0.001846( 41) 0 8 H 7 -0.000046( 7) 3 -0.000034( 25) 6 0.000373( 42) 0 9 H 7 0.000131( 8) 3 -0.000223( 26) 6 0.000366( 43) 0 10 C 6 0.000537( 9) 1 -0.001477( 27) 2 0.003035( 44) 0 11 H 10 -0.000040( 10) 6 -0.000042( 28) 9 0.000581( 45) 0 12 H 10 0.000096( 11) 6 0.000130( 29) 11 0.000182( 46) 0 13 H 10 -0.000031( 12) 6 0.000023( 30) 11 0.000081( 47) 0 14 H 1 -0.000633( 13) 5 0.000067( 31) 6 -0.003378( 48) 0 15 H 5 0.000083( 14) 1 -0.000656( 32) 4 -0.000845( 49) 0 16 H 5 -0.000308( 15) 1 0.000465( 33) 4 -0.001238( 50) 0 17 H 4 0.000016( 16) 3 -0.000088( 34) 5 -0.000090( 51) 0 18 H 4 -0.000006( 17) 3 -0.000161( 35) 5 -0.000369( 52) 0 19 H 3 -0.000031( 18) 4 0.000166( 36) 7 0.000261( 53) 0 20 H 3 0.000063( 19) 4 -0.000112( 37) 7 0.000148( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.015816574 RMS 0.002669887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 100 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 1.03096 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.023009 0.363000 -0.632633 2 1 0 -1.045120 0.309988 1.286082 3 6 0 1.632043 0.321566 0.509885 4 6 0 1.414033 0.986080 -0.849154 5 6 0 -0.065178 1.344383 -1.090252 6 6 0 -0.807495 -0.475600 0.521173 7 6 0 0.681501 -0.853998 0.737063 8 1 0 0.908177 -1.671279 0.046838 9 1 0 0.786982 -1.250367 1.746951 10 6 0 -1.810636 -1.612697 0.719809 11 1 0 -2.838012 -1.255656 0.639083 12 1 0 -1.652241 -2.394011 -0.024803 13 1 0 -1.676162 -2.051420 1.707955 14 1 0 -1.993723 0.325543 -1.126815 15 1 0 -0.292212 1.677163 -2.104237 16 1 0 -0.352661 2.214929 -0.456424 17 1 0 2.014070 1.890763 -0.943571 18 1 0 1.721605 0.313431 -1.653718 19 1 0 2.662454 -0.034190 0.576010 20 1 0 1.503728 1.059086 1.308100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.919575 0.000000 3 C 2.890738 2.787440 0.000000 4 C 2.524734 3.326224 1.528429 0.000000 5 C 1.445672 2.770780 2.546989 1.540966 0.000000 6 C 1.442555 1.121918 2.566505 2.991570 2.541665 7 C 2.502499 2.153487 1.528755 2.537434 2.954570 8 H 2.886079 3.045737 2.170213 2.849604 3.366691 9 H 3.397269 2.450246 2.171504 3.483481 3.938098 10 C 2.520483 2.145552 3.954426 4.428744 3.881657 11 H 2.744366 2.466640 4.741911 5.031910 4.176052 12 H 2.892490 3.065718 4.294971 4.637522 4.198755 13 H 3.425548 2.480411 4.243896 5.031353 4.685798 14 H 1.089910 2.592713 3.978062 3.482270 2.181434 15 H 2.103974 3.732332 3.517674 2.228026 1.091079 16 H 1.977387 2.672944 2.908200 2.187582 1.114555 17 H 3.413882 4.102298 2.172753 1.089684 2.154836 18 H 2.928818 4.036980 2.165471 1.092877 2.138446 19 H 3.898873 3.790616 1.092099 2.151882 3.480929 20 H 3.261193 2.656739 1.094325 2.160351 2.880096 6 7 8 9 10 6 C 0.000000 7 C 1.551419 0.000000 8 H 2.144335 1.093499 0.000000 9 H 2.155261 1.090004 1.755630 0.000000 10 C 1.529293 2.605124 2.801477 2.816722 0.000000 11 H 2.178392 3.543713 3.815421 3.790513 1.090640 12 H 2.166100 2.898005 2.661432 3.224414 1.090866 13 H 2.155514 2.816917 3.095581 2.590422 1.089492 14 H 2.182850 3.467301 3.712921 4.298179 2.683340 15 H 3.434048 3.927833 4.156936 4.956484 4.593912 16 H 2.898537 3.451408 4.116503 4.261681 4.261448 17 H 3.963127 3.483386 3.859021 4.314086 5.446966 18 H 3.427691 2.856665 2.737266 3.857917 4.671223 19 H 3.498342 2.149930 2.457146 2.523407 4.745619 20 H 2.883794 2.159174 3.066000 2.457618 4.297618 11 12 13 14 15 11 H 0.000000 12 H 1.772752 0.000000 13 H 1.767943 1.766462 0.000000 14 H 2.516230 2.954152 3.713047 0.000000 15 H 4.754822 4.769506 5.509124 2.382723 0.000000 16 H 4.407048 4.808070 4.963660 2.590808 1.734397 17 H 5.995619 5.713603 6.015746 4.306494 2.590696 18 H 5.339389 4.622385 5.332746 3.752524 2.473498 19 H 5.634810 4.954425 4.916717 4.970815 4.340795 20 H 4.965514 4.864222 4.466188 4.324241 3.905312 16 17 18 19 20 16 H 0.000000 17 H 2.437993 0.000000 18 H 3.058069 1.754372 0.000000 19 H 3.900689 2.536724 2.444938 0.000000 20 H 2.809929 2.454007 3.061998 1.753241 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3630286 2.1963469 1.5835108 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.1071580752 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.023009 0.363000 -0.632633 2 H 2 1.4430 1.100 -1.045120 0.309988 1.286082 3 C 3 1.9255 1.100 1.632043 0.321566 0.509885 4 C 4 1.9255 1.100 1.414033 0.986080 -0.849154 5 C 5 1.9255 1.100 -0.065178 1.344383 -1.090252 6 C 6 1.9255 1.100 -0.807495 -0.475600 0.521173 7 C 7 1.9255 1.100 0.681501 -0.853998 0.737063 8 H 8 1.4430 1.100 0.908177 -1.671279 0.046838 9 H 9 1.4430 1.100 0.786982 -1.250367 1.746951 10 C 10 1.9255 1.100 -1.810636 -1.612697 0.719809 11 H 11 1.4430 1.100 -2.838012 -1.255656 0.639083 12 H 12 1.4430 1.100 -1.652241 -2.394011 -0.024803 13 H 13 1.4430 1.100 -1.676162 -2.051420 1.707955 14 H 14 1.4430 1.100 -1.993723 0.325543 -1.126815 15 H 15 1.4430 1.100 -0.292212 1.677163 -2.104237 16 H 16 1.4430 1.100 -0.352661 2.214929 -0.456424 17 H 17 1.4430 1.100 2.014070 1.890763 -0.943571 18 H 18 1.4430 1.100 1.721605 0.313431 -1.653718 19 H 19 1.4430 1.100 2.662454 -0.034190 0.576010 20 H 20 1.4430 1.100 1.503728 1.059086 1.308100 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.48D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000186 0.000214 0.000060 Rot= 1.000000 0.000041 0.000003 0.000007 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5922075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1392. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1379 893. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1392. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 976 964. Error on total polarization charges = 0.00972 SCF Done: E(RB3LYP) = -274.433427480 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.74850779D+02 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 -0.001741384 0.003145934 0.003001991 2 1 -0.000305121 -0.000036176 -0.000291332 3 6 -0.000185975 0.000511884 0.000529931 4 6 0.000105796 0.000058925 -0.000075886 5 6 0.001150064 -0.002052926 -0.001935486 6 6 0.001346914 -0.001854104 -0.001711498 7 6 -0.000129327 0.000089588 0.000663108 8 1 0.000133648 -0.000034992 0.000149643 9 1 -0.000002783 0.000082593 0.000088792 10 6 0.000185778 -0.000939486 -0.000811379 11 1 0.000045913 -0.000029865 -0.000170942 12 1 0.000035924 -0.000146685 0.000012669 13 1 -0.000042935 0.000030821 -0.000015706 14 1 -0.000518309 0.001342728 0.001303650 15 1 0.000028043 -0.000506453 -0.000276438 16 1 -0.000184357 0.000128303 -0.000711900 17 1 -0.000013533 0.000030249 0.000048435 18 1 0.000197657 0.000008772 0.000063486 19 1 -0.000006188 0.000103814 0.000127947 20 1 -0.000099826 0.000067076 0.000010914 ------------------------------------------------------------------- Cartesian Forces: Max 0.003145934 RMS 0.000885885 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000124( 1) 3 C 1 -0.000454( 2) 2 0.005945( 20) 4 C 3 0.002159( 3) 2 -0.000877( 21) 1 -0.002062( 38) 0 5 C 1 -0.000513( 4) 4 0.001152( 22) 3 -0.006770( 39) 0 6 C 1 -0.000856( 5) 5 -0.000612( 23) 4 -0.015897( 40) 0 7 C 3 0.000026( 6) 4 0.003721( 24) 6 -0.001785( 41) 0 8 H 7 -0.000046( 7) 3 -0.000040( 25) 6 0.000380( 42) 0 9 H 7 0.000134( 8) 3 -0.000216( 26) 6 0.000388( 43) 0 10 C 6 0.000560( 9) 1 -0.001540( 27) 2 0.003184( 44) 0 11 H 10 -0.000043( 10) 6 -0.000026( 28) 9 0.000605( 45) 0 12 H 10 0.000100( 11) 6 0.000120( 29) 11 0.000190( 46) 0 13 H 10 -0.000033( 12) 6 0.000029( 30) 11 0.000081( 47) 0 14 H 1 -0.000736( 13) 5 0.000060( 31) 6 -0.003255( 48) 0 15 H 5 0.000077( 14) 1 -0.000692( 32) 4 -0.000882( 49) 0 16 H 5 -0.000328( 15) 1 0.000553( 33) 4 -0.001240( 50) 0 17 H 4 0.000013( 16) 3 -0.000073( 34) 5 -0.000086( 51) 0 18 H 4 -0.000003( 17) 3 -0.000176( 35) 5 -0.000365( 52) 0 19 H 3 -0.000034( 18) 4 0.000172( 36) 7 0.000270( 53) 0 20 H 3 0.000064( 19) 4 -0.000123( 37) 7 0.000162( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.015896788 RMS 0.002693708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 100 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 1.09542 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.024569 0.366094 -0.629597 2 1 0 -1.048646 0.309620 1.282814 3 6 0 1.631848 0.322074 0.510403 4 6 0 1.414132 0.986114 -0.849241 5 6 0 -0.064046 1.342384 -1.092144 6 6 0 -0.806187 -0.477416 0.519506 7 6 0 0.681376 -0.853910 0.737708 8 1 0 0.909732 -1.671704 0.048555 9 1 0 0.786952 -1.249398 1.747970 10 6 0 -1.810452 -1.613627 0.719000 11 1 0 -2.837517 -1.256042 0.637052 12 1 0 -1.651778 -2.395739 -0.024662 13 1 0 -1.676664 -2.051071 1.707775 14 1 0 -2.001239 0.340988 -1.112523 15 1 0 -0.291940 1.671171 -2.107550 16 1 0 -0.354778 2.216823 -0.464623 17 1 0 2.013931 1.891068 -0.943042 18 1 0 1.723887 0.313456 -1.653012 19 1 0 2.662371 -0.032951 0.577535 20 1 0 1.502517 1.059895 1.308219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.913396 0.000000 3 C 2.891035 2.789592 0.000000 4 C 2.525852 3.326947 1.528718 0.000000 5 C 1.445579 2.770644 2.546615 1.539786 0.000000 6 C 1.442095 1.122876 2.565791 2.990854 2.541626 7 C 2.503633 2.154975 1.529053 2.537918 2.954272 8 H 2.890333 3.047011 2.170232 2.850343 3.366626 9 H 3.397682 2.452819 2.171393 3.483730 3.937992 10 C 2.521036 2.144088 3.954729 4.428993 3.881776 11 H 2.742718 2.463405 4.741488 5.031188 4.175414 12 H 2.896042 3.064674 4.295929 4.638606 4.199283 13 H 3.425087 2.479488 4.244028 5.031485 4.685683 14 H 1.089831 2.577995 3.979141 3.485723 2.180809 15 H 2.103406 3.731084 3.517769 2.227853 1.091368 16 H 1.975104 2.678136 2.913320 2.188977 1.114878 17 H 3.414128 4.103022 2.172609 1.089724 2.154361 18 H 2.933284 4.038072 2.165389 1.092916 2.137749 19 H 3.899991 3.792943 1.092029 2.152274 3.480334 20 H 3.259241 2.659321 1.094357 2.160530 2.880220 6 7 8 9 10 6 C 0.000000 7 C 1.549904 0.000000 8 H 2.143011 1.093556 0.000000 9 H 2.154802 1.090040 1.755400 0.000000 10 C 1.529484 2.605135 2.802190 2.817437 0.000000 11 H 2.178618 3.543226 3.815884 3.790905 1.090616 12 H 2.165897 2.898630 2.662878 3.225481 1.090831 13 H 2.155482 2.816838 3.096187 2.591081 1.089464 14 H 2.182075 3.470959 3.724618 4.299506 2.685404 15 H 3.432535 3.926687 4.155432 4.955680 4.591858 16 H 2.903654 3.456677 4.121041 4.267763 4.265243 17 H 3.962553 3.483609 3.859516 4.313879 5.447126 18 H 3.427329 2.857466 2.738438 3.858372 4.672434 19 H 3.497400 2.150341 2.457046 2.523263 4.746019 20 H 2.883662 2.159260 3.065906 2.457284 4.297751 11 12 13 14 15 11 H 0.000000 12 H 1.772781 0.000000 13 H 1.768077 1.766565 0.000000 14 H 2.512146 2.965677 3.712327 0.000000 15 H 4.751986 4.767319 5.507199 2.383520 0.000000 16 H 4.408908 4.811601 4.968060 2.578636 1.732309 17 H 5.994793 5.714679 6.015628 4.307326 2.592581 18 H 5.339861 4.624540 5.333819 3.764232 2.472560 19 H 5.634559 4.955531 4.917059 4.974473 4.340699 20 H 4.964869 4.864932 4.465977 4.318926 3.906560 16 17 18 19 20 16 H 0.000000 17 H 2.438398 0.000000 18 H 3.058746 1.754150 0.000000 19 H 3.905223 2.536628 2.444605 0.000000 20 H 2.816203 2.453685 3.061873 1.753132 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3624404 2.1964345 1.5831627 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.1122268100 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.024569 0.366094 -0.629597 2 H 2 1.4430 1.100 -1.048646 0.309620 1.282814 3 C 3 1.9255 1.100 1.631848 0.322074 0.510403 4 C 4 1.9255 1.100 1.414132 0.986114 -0.849241 5 C 5 1.9255 1.100 -0.064046 1.342384 -1.092144 6 C 6 1.9255 1.100 -0.806187 -0.477416 0.519506 7 C 7 1.9255 1.100 0.681376 -0.853910 0.737708 8 H 8 1.4430 1.100 0.909732 -1.671704 0.048555 9 H 9 1.4430 1.100 0.786952 -1.249398 1.747970 10 C 10 1.9255 1.100 -1.810452 -1.613627 0.719000 11 H 11 1.4430 1.100 -2.837517 -1.256042 0.637052 12 H 12 1.4430 1.100 -1.651778 -2.395739 -0.024662 13 H 13 1.4430 1.100 -1.676664 -2.051071 1.707775 14 H 14 1.4430 1.100 -2.001239 0.340988 -1.112523 15 H 15 1.4430 1.100 -0.291940 1.671171 -2.107550 16 H 16 1.4430 1.100 -0.354778 2.216823 -0.464623 17 H 17 1.4430 1.100 2.013931 1.891068 -0.943042 18 H 18 1.4430 1.100 1.723887 0.313456 -1.653012 19 H 19 1.4430 1.100 2.662371 -0.032951 0.577535 20 H 20 1.4430 1.100 1.502517 1.059895 1.308219 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.47D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000171 0.000205 0.000051 Rot= 1.000000 0.000047 0.000008 0.000006 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5888403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1387. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1336 960. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1387. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1386 1356. Error on total polarization charges = 0.00973 SCF Done: E(RB3LYP) = -274.433614138 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.73996765D+02 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 -0.001663375 0.003160322 0.003069309 2 1 -0.000292249 -0.000037381 -0.000280021 3 6 -0.000223422 0.000530750 0.000532053 4 6 0.000117858 -0.000012504 -0.000108242 5 6 0.001081316 -0.001957446 -0.001881984 6 6 0.001274906 -0.001816159 -0.001698345 7 6 -0.000108375 0.000080629 0.000634063 8 1 0.000136095 -0.000035581 0.000148195 9 1 -0.000010126 0.000082949 0.000087512 10 6 0.000189819 -0.000964713 -0.000835780 11 1 0.000043113 -0.000040996 -0.000177098 12 1 0.000044003 -0.000147356 0.000010641 13 1 -0.000044530 0.000028969 -0.000017551 14 1 -0.000483280 0.001307045 0.001282442 15 1 0.000025945 -0.000531332 -0.000279014 16 1 -0.000151064 0.000151349 -0.000731511 17 1 -0.000015293 0.000025311 0.000040530 18 1 0.000195523 -0.000001110 0.000064064 19 1 -0.000008646 0.000107582 0.000132253 20 1 -0.000108219 0.000069674 0.000008484 ------------------------------------------------------------------- Cartesian Forces: Max 0.003160322 RMS 0.000877062 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000109( 1) 3 C 1 -0.000520( 2) 2 0.006084( 20) 4 C 3 0.002179( 3) 2 -0.000898( 21) 1 -0.002087( 38) 0 5 C 1 -0.000471( 4) 4 0.001425( 22) 3 -0.006886( 39) 0 6 C 1 -0.000886( 5) 5 -0.000592( 23) 4 -0.015938( 40) 0 7 C 3 0.000019( 6) 4 0.003683( 24) 6 -0.001713( 41) 0 8 H 7 -0.000044( 7) 3 -0.000044( 25) 6 0.000382( 42) 0 9 H 7 0.000135( 8) 3 -0.000207( 26) 6 0.000405( 43) 0 10 C 6 0.000580( 9) 1 -0.001593( 27) 2 0.003330( 44) 0 11 H 10 -0.000043( 10) 6 -0.000005( 28) 9 0.000627( 45) 0 12 H 10 0.000103( 11) 6 0.000107( 29) 11 0.000198( 46) 0 13 H 10 -0.000034( 12) 6 0.000035( 30) 11 0.000080( 47) 0 14 H 1 -0.000740( 13) 5 0.000063( 31) 6 -0.003157( 48) 0 15 H 5 0.000072( 14) 1 -0.000729( 32) 4 -0.000913( 49) 0 16 H 5 -0.000329( 15) 1 0.000647( 33) 4 -0.001235( 50) 0 17 H 4 0.000009( 16) 3 -0.000058( 34) 5 -0.000078( 51) 0 18 H 4 0.000002( 17) 3 -0.000190( 35) 5 -0.000355( 52) 0 19 H 3 -0.000038( 18) 4 0.000178( 36) 7 0.000278( 53) 0 20 H 3 0.000065( 19) 4 -0.000133( 37) 7 0.000177( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.015937888 RMS 0.002713527 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= -0.0001318908 Current lowest Hessian eigenvalue = 0.0000535655 Pt 73 Step number 1 out of a maximum of 100 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 1.15986 # OF POINTS ALONG THE PATH = 73 # 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 -1.026080 0.369238 -0.626460 2 1 0 -1.052055 0.309220 1.279625 3 6 0 1.631612 0.322608 0.510929 4 6 0 1.414245 0.986075 -0.849362 5 6 0 -0.062966 1.340459 -1.094005 6 6 0 -0.804935 -0.479213 0.517836 7 6 0 0.681270 -0.853830 0.738332 8 1 0 0.911333 -1.672141 0.050275 9 1 0 0.786837 -1.248415 1.748988 10 6 0 -1.810261 -1.614595 0.718156 11 1 0 -2.837042 -1.256571 0.634918 12 1 0 -1.651206 -2.397496 -0.024544 13 1 0 -1.677189 -2.050742 1.707569 14 1 0 -2.008329 0.356211 -1.098254 15 1 0 -0.291693 1.664815 -2.110965 16 1 0 -0.356530 2.219042 -0.473152 17 1 0 2.013775 1.891313 -0.942606 18 1 0 1.726167 0.313358 -1.652289 19 1 0 2.662258 -0.031651 0.579135 20 1 0 1.501187 1.060748 1.308313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.907207 0.000000 3 C 2.891220 2.791620 0.000000 4 C 2.526926 3.327664 1.528995 0.000000 5 C 1.445495 2.770536 2.546258 1.538698 0.000000 6 C 1.441592 1.123840 2.565098 2.990160 2.541605 7 C 2.504715 2.156409 1.529336 2.538360 2.954023 8 H 2.894610 3.048275 2.170259 2.851031 3.366659 9 H 3.397973 2.455209 2.171301 3.483964 3.937898 10 C 2.521612 2.142705 3.955021 4.429225 3.881921 11 H 2.741152 2.460392 4.741102 5.030506 4.174834 12 H 2.899638 3.063683 4.296812 4.639597 4.199829 13 H 3.424608 2.478578 4.244161 5.031612 4.685593 14 H 1.089758 2.563392 3.979921 3.488938 2.180183 15 H 2.102759 3.729864 3.517805 2.227680 1.091664 16 H 1.973215 2.683916 2.918491 2.190294 1.115144 17 H 3.414290 4.103735 2.172475 1.089765 2.153884 18 H 2.937739 4.039140 2.165303 1.092948 2.137198 19 H 3.901026 3.795128 1.091963 2.152651 3.479789 20 H 3.257086 2.661702 1.094387 2.160716 2.880268 6 7 8 9 10 6 C 0.000000 7 C 1.548471 0.000000 8 H 2.141790 1.093610 0.000000 9 H 2.154331 1.090076 1.755183 0.000000 10 C 1.529673 2.605168 2.802937 2.818088 0.000000 11 H 2.178865 3.542798 3.816389 3.791269 1.090591 12 H 2.165678 2.899195 2.664272 3.226431 1.090797 13 H 2.155457 2.816798 3.096839 2.591692 1.089436 14 H 2.181247 3.474363 3.736009 4.300531 2.687500 15 H 3.430870 3.925395 4.153734 4.954732 4.589608 16 H 2.909245 3.462264 4.125865 4.274161 4.269581 17 H 3.961996 3.483810 3.859973 4.313693 5.447272 18 H 3.426965 2.858182 2.739504 3.858777 4.673579 19 H 3.496498 2.150729 2.456957 2.523147 4.746416 20 H 2.883493 2.159340 3.065822 2.456974 4.297840 11 12 13 14 15 11 H 0.000000 12 H 1.772797 0.000000 13 H 1.768205 1.766672 0.000000 14 H 2.508330 2.977129 3.711566 0.000000 15 H 4.749018 4.764850 5.505103 2.384295 0.000000 16 H 4.411422 4.815585 4.973001 2.566970 1.730261 17 H 5.994012 5.715664 6.015517 4.307910 2.594523 18 H 5.340306 4.626546 5.334833 3.775613 2.471554 19 H 5.634345 4.956573 4.917407 4.977796 4.340560 20 H 4.964238 4.865546 4.465742 4.313310 3.907784 16 17 18 19 20 16 H 0.000000 17 H 2.438471 0.000000 18 H 3.059350 1.753942 0.000000 19 H 3.909733 2.536536 2.444289 0.000000 20 H 2.822477 2.453410 3.061759 1.753032 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3618365 2.1964951 1.5828351 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.1166826794 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.026080 0.369238 -0.626460 2 H 2 1.4430 1.100 -1.052055 0.309220 1.279625 3 C 3 1.9255 1.100 1.631612 0.322608 0.510929 4 C 4 1.9255 1.100 1.414245 0.986075 -0.849362 5 C 5 1.9255 1.100 -0.062966 1.340459 -1.094005 6 C 6 1.9255 1.100 -0.804935 -0.479213 0.517836 7 C 7 1.9255 1.100 0.681270 -0.853830 0.738332 8 H 8 1.4430 1.100 0.911333 -1.672141 0.050275 9 H 9 1.4430 1.100 0.786837 -1.248415 1.748988 10 C 10 1.9255 1.100 -1.810261 -1.614595 0.718156 11 H 11 1.4430 1.100 -2.837042 -1.256571 0.634918 12 H 12 1.4430 1.100 -1.651206 -2.397496 -0.024544 13 H 13 1.4430 1.100 -1.677189 -2.050742 1.707569 14 H 14 1.4430 1.100 -2.008329 0.356211 -1.098254 15 H 15 1.4430 1.100 -0.291693 1.664815 -2.110965 16 H 16 1.4430 1.100 -0.356530 2.219042 -0.473152 17 H 17 1.4430 1.100 2.013775 1.891313 -0.942606 18 H 18 1.4430 1.100 1.726167 0.313358 -1.652289 19 H 19 1.4430 1.100 2.662258 -0.031651 0.579135 20 H 20 1.4430 1.100 1.501187 1.060748 1.308313 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.47D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000158 0.000195 0.000041 Rot= 1.000000 0.000052 0.000013 0.000004 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5896812. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1398. Iteration 1 A*A^-1 deviation from orthogonality is 1.36D-15 for 1292 1198. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1398. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 975 963. Error on total polarization charges = 0.00973 SCF Done: E(RB3LYP) = -274.433797867 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.72875262D+02 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 -0.001578191 0.003150025 0.003109597 2 1 -0.000275740 -0.000037199 -0.000265459 3 6 -0.000261187 0.000546365 0.000531068 4 6 0.000127646 -0.000086774 -0.000140412 5 6 0.001008995 -0.001837191 -0.001813205 6 6 0.001195053 -0.001764238 -0.001667804 7 6 -0.000088227 0.000070761 0.000600500 8 1 0.000137190 -0.000035622 0.000145321 9 1 -0.000016524 0.000082249 0.000085388 10 6 0.000194539 -0.000984619 -0.000855122 11 1 0.000039140 -0.000051649 -0.000182476 12 1 0.000053133 -0.000147011 0.000008506 13 1 -0.000045428 0.000026472 -0.000019577 14 1 -0.000444557 0.001258552 0.001252046 15 1 0.000023070 -0.000554043 -0.000279116 16 1 -0.000116243 0.000174010 -0.000747327 17 1 -0.000015595 0.000018937 0.000031689 18 1 0.000190669 -0.000012137 0.000064280 19 1 -0.000011229 0.000111037 0.000136261 20 1 -0.000116515 0.000072076 0.000005842 ------------------------------------------------------------------- Cartesian Forces: Max 0.003150025 RMS 0.000862052 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000091( 1) 3 C 1 -0.000592( 2) 2 0.006197( 20) 4 C 3 0.002191( 3) 2 -0.000917( 21) 1 -0.002105( 38) 0 5 C 1 -0.000414( 4) 4 0.001729( 22) 3 -0.006958( 39) 0 6 C 1 -0.000906( 5) 5 -0.000597( 23) 4 -0.015876( 40) 0 7 C 3 0.000012( 6) 4 0.003614( 24) 6 -0.001626( 41) 0 8 H 7 -0.000042( 7) 3 -0.000048( 25) 6 0.000380( 42) 0 9 H 7 0.000135( 8) 3 -0.000198( 26) 6 0.000419( 43) 0 10 C 6 0.000596( 9) 1 -0.001635( 27) 2 0.003464( 44) 0 11 H 10 -0.000042( 10) 6 0.000016( 28) 9 0.000646( 45) 0 12 H 10 0.000105( 11) 6 0.000091( 29) 11 0.000207( 46) 0 13 H 10 -0.000035( 12) 6 0.000041( 30) 11 0.000076( 47) 0 14 H 1 -0.000739( 13) 5 0.000070( 31) 6 -0.003032( 48) 0 15 H 5 0.000064( 14) 1 -0.000764( 32) 4 -0.000939( 49) 0 16 H 5 -0.000329( 15) 1 0.000738( 33) 4 -0.001222( 50) 0 17 H 4 0.000004( 16) 3 -0.000043( 34) 5 -0.000065( 51) 0 18 H 4 0.000007( 17) 3 -0.000204( 35) 5 -0.000338( 52) 0 19 H 3 -0.000041( 18) 4 0.000185( 36) 7 0.000286( 53) 0 20 H 3 0.000065( 19) 4 -0.000144( 37) 7 0.000191( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.015876471 RMS 0.002718105 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 100 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 1.22431 # OF POINTS ALONG THE PATH = 74 # 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 -1.027542 0.372431 -0.623225 2 1 0 -1.055324 0.308797 1.276530 3 6 0 1.631332 0.323167 0.511464 4 6 0 1.414369 0.985957 -0.849518 5 6 0 -0.061938 1.338620 -1.095831 6 6 0 -0.803740 -0.480991 0.516167 7 6 0 0.681183 -0.853760 0.738933 8 1 0 0.912979 -1.672586 0.051992 9 1 0 0.786644 -1.247423 1.750000 10 6 0 -1.810062 -1.615602 0.717275 11 1 0 -2.836592 -1.257247 0.632673 12 1 0 -1.650508 -2.399282 -0.024450 13 1 0 -1.677736 -2.050438 1.707334 14 1 0 -2.015002 0.371159 -1.084029 15 1 0 -0.291477 1.658067 -2.114485 16 1 0 -0.357900 2.221610 -0.482034 17 1 0 2.013618 1.891481 -0.942273 18 1 0 1.728428 0.313118 -1.651547 19 1 0 2.662113 -0.030282 0.580818 20 1 0 1.499725 1.061649 1.308377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.901023 0.000000 3 C 2.891290 2.793502 0.000000 4 C 2.527955 3.328365 1.529260 0.000000 5 C 1.445430 2.770459 2.545919 1.537701 0.000000 6 C 1.441052 1.124815 2.564423 2.989489 2.541612 7 C 2.505746 2.157778 1.529602 2.538759 2.953831 8 H 2.898902 3.049523 2.170294 2.851660 3.366797 9 H 3.398146 2.457406 2.171226 3.484181 3.937825 10 C 2.522212 2.141426 3.955297 4.429437 3.882102 11 H 2.739670 2.457633 4.740753 5.029864 4.174321 12 H 2.903275 3.062757 4.297604 4.640480 4.200395 13 H 3.424113 2.477696 4.244294 5.031730 4.685536 14 H 1.089688 2.548943 3.980409 3.491928 2.179582 15 H 2.102025 3.728669 3.517778 2.227507 1.091967 16 H 1.971755 2.690316 2.923725 2.191534 1.115352 17 H 3.414376 4.104434 2.172350 1.089805 2.153409 18 H 2.942165 4.040164 2.165213 1.092975 2.136794 19 H 3.901981 3.797148 1.091900 2.153014 3.479296 20 H 3.254718 2.663847 1.094415 2.160908 2.880229 6 7 8 9 10 6 C 0.000000 7 C 1.547120 0.000000 8 H 2.140673 1.093661 0.000000 9 H 2.153853 1.090114 1.754980 0.000000 10 C 1.529860 2.605221 2.803712 2.818680 0.000000 11 H 2.179136 3.542434 3.816933 3.791616 1.090568 12 H 2.165439 2.899685 2.665595 3.227252 1.090765 13 H 2.155438 2.816796 3.097537 2.592262 1.089408 14 H 2.180354 3.477504 3.747067 4.301250 2.689595 15 H 3.429040 3.923944 4.151817 4.953631 4.587142 16 H 2.915344 3.468192 4.130990 4.280905 4.274495 17 H 3.961461 3.483990 3.860381 4.313527 5.447408 18 H 3.426583 2.858797 2.740442 3.859114 4.674633 19 H 3.495634 2.151092 2.456886 2.523054 4.746810 20 H 2.883277 2.159414 3.065748 2.456691 4.297879 11 12 13 14 15 11 H 0.000000 12 H 1.772808 0.000000 13 H 1.768331 1.766780 0.000000 14 H 2.504752 2.988463 3.710740 0.000000 15 H 4.745897 4.762068 5.502819 2.385059 0.000000 16 H 4.414627 4.820047 4.978523 2.555886 1.728262 17 H 5.993286 5.716543 6.015417 4.308277 2.596542 18 H 5.340704 4.628365 5.335769 3.786650 2.470469 19 H 5.634171 4.957540 4.917759 4.980791 4.340378 20 H 4.963618 4.866050 4.465480 4.307400 3.908977 16 17 18 19 20 16 H 0.000000 17 H 2.438218 0.000000 18 H 3.059880 1.753748 0.000000 19 H 3.914224 2.536439 2.444002 0.000000 20 H 2.828755 2.453188 3.061658 1.752940 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3612117 2.1965285 1.5825286 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.1203804657 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.027542 0.372431 -0.623225 2 H 2 1.4430 1.100 -1.055324 0.308797 1.276530 3 C 3 1.9255 1.100 1.631332 0.323167 0.511464 4 C 4 1.9255 1.100 1.414369 0.985957 -0.849518 5 C 5 1.9255 1.100 -0.061938 1.338620 -1.095831 6 C 6 1.9255 1.100 -0.803740 -0.480991 0.516167 7 C 7 1.9255 1.100 0.681183 -0.853760 0.738933 8 H 8 1.4430 1.100 0.912979 -1.672586 0.051992 9 H 9 1.4430 1.100 0.786644 -1.247423 1.750000 10 C 10 1.9255 1.100 -1.810062 -1.615602 0.717275 11 H 11 1.4430 1.100 -2.836592 -1.257247 0.632673 12 H 12 1.4430 1.100 -1.650508 -2.399282 -0.024450 13 H 13 1.4430 1.100 -1.677736 -2.050438 1.707334 14 H 14 1.4430 1.100 -2.015002 0.371159 -1.084029 15 H 15 1.4430 1.100 -0.291477 1.658067 -2.114485 16 H 16 1.4430 1.100 -0.357900 2.221610 -0.482034 17 H 17 1.4430 1.100 2.013618 1.891481 -0.942273 18 H 18 1.4430 1.100 1.728428 0.313118 -1.651547 19 H 19 1.4430 1.100 2.662113 -0.030282 0.580818 20 H 20 1.4430 1.100 1.499725 1.061649 1.308377 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.46D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000145 0.000184 0.000031 Rot= 1.000000 0.000059 0.000018 0.000002 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5913648. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 403. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1364 913. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 403. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1398 958. Error on total polarization charges = 0.00972 SCF Done: E(RB3LYP) = -274.433977559 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.72307077D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=653394279. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 8.55D-02 9.47D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 4.66D-03 1.18D-02. 57 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 4.65D-05 9.93D-04. 57 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 1.53D-07 3.78D-05. 57 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 2.31D-10 1.39D-06. 33 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 2.61D-13 6.08D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 2.86D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 320 with 63 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 -0.001484474 0.003108603 0.003125834 2 1 -0.000256596 -0.000036361 -0.000249409 3 6 -0.000298812 0.000558667 0.000527359 4 6 0.000134940 -0.000162291 -0.000171647 5 6 0.000932112 -0.001695593 -0.001731535 6 6 0.001110341 -0.001699652 -0.001621037 7 6 -0.000068796 0.000060313 0.000563826 8 1 0.000136859 -0.000035094 0.000141072 9 1 -0.000021989 0.000080484 0.000082436 10 6 0.000199172 -0.000996752 -0.000870145 11 1 0.000036740 -0.000062255 -0.000187676 12 1 0.000062622 -0.000145342 0.000006264 13 1 -0.000046055 0.000023460 -0.000021624 14 1 -0.000406090 0.001204691 0.001214214 15 1 0.000019932 -0.000573803 -0.000276206 16 1 -0.000080030 0.000195522 -0.000760604 17 1 -0.000014477 0.000011243 0.000021984 18 1 0.000183041 -0.000024118 0.000064167 19 1 -0.000013872 0.000114108 0.000139823 20 1 -0.000124568 0.000074172 0.000002904 ------------------------------------------------------------------- Cartesian Forces: Max 0.003125834 RMS 0.000841265 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000072( 1) 3 C 1 -0.000671( 2) 2 0.006289( 20) 4 C 3 0.002194( 3) 2 -0.000937( 21) 1 -0.002120( 38) 0 5 C 1 -0.000345( 4) 4 0.002053( 22) 3 -0.006994( 39) 0 6 C 1 -0.000917( 5) 5 -0.000625( 23) 4 -0.015730( 40) 0 7 C 3 0.000006( 6) 4 0.003518( 24) 6 -0.001526( 41) 0 8 H 7 -0.000040( 7) 3 -0.000052( 25) 6 0.000374( 42) 0 9 H 7 0.000135( 8) 3 -0.000188( 26) 6 0.000429( 43) 0 10 C 6 0.000604( 9) 1 -0.001671( 27) 2 0.003585( 44) 0 11 H 10 -0.000043( 10) 6 0.000037( 28) 9 0.000662( 45) 0 12 H 10 0.000107( 11) 6 0.000072( 29) 11 0.000215( 46) 0 13 H 10 -0.000035( 12) 6 0.000046( 30) 11 0.000072( 47) 0 14 H 1 -0.000732( 13) 5 0.000076( 31) 6 -0.002895( 48) 0 15 H 5 0.000056( 14) 1 -0.000795( 32) 4 -0.000958( 49) 0 16 H 5 -0.000328( 15) 1 0.000829( 33) 4 -0.001204( 50) 0 17 H 4 -0.000001( 16) 3 -0.000027( 34) 5 -0.000048( 51) 0 18 H 4 0.000013( 17) 3 -0.000217( 35) 5 -0.000316( 52) 0 19 H 3 -0.000044( 18) 4 0.000190( 36) 7 0.000292( 53) 0 20 H 3 0.000065( 19) 4 -0.000154( 37) 7 0.000205( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.015729802 RMS 0.002710639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 100 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 1.28876 # OF POINTS ALONG THE PATH = 75 # 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 -1.028949 0.375656 -0.619898 2 1 0 -1.058422 0.308376 1.273530 3 6 0 1.631002 0.323755 0.512011 4 6 0 1.414505 0.985753 -0.849713 5 6 0 -0.060972 1.336887 -1.097608 6 6 0 -0.802607 -0.482742 0.514503 7 6 0 0.681115 -0.853699 0.739510 8 1 0 0.914667 -1.673033 0.053698 9 1 0 0.786367 -1.246432 1.751000 10 6 0 -1.809851 -1.616646 0.716357 11 1 0 -2.836159 -1.258077 0.630300 12 1 0 -1.649666 -2.401086 -0.024385 13 1 0 -1.678308 -2.050165 1.707066 14 1 0 -2.021197 0.385818 -1.069809 15 1 0 -0.291301 1.650890 -2.118087 16 1 0 -0.358830 2.224535 -0.491319 17 1 0 2.013470 1.891555 -0.942059 18 1 0 1.730649 0.312716 -1.650781 19 1 0 2.661930 -0.028840 0.582589 20 1 0 1.498123 1.062601 1.308408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.894852 0.000000 3 C 2.891237 2.795201 0.000000 4 C 2.528933 3.329020 1.529511 0.000000 5 C 1.445390 2.770386 2.545601 1.536808 0.000000 6 C 1.440466 1.125802 2.563766 2.988838 2.541648 7 C 2.506715 2.159071 1.529850 2.539109 2.953703 8 H 2.903188 3.050746 2.170335 2.852216 3.367046 9 H 3.398191 2.459401 2.171173 3.484382 3.937777 10 C 2.522827 2.140279 3.955551 4.429620 3.882320 11 H 2.738263 2.455172 4.740434 5.029250 4.173867 12 H 2.906927 3.061917 4.298286 4.641228 4.200976 13 H 3.423600 2.476878 4.244430 5.031840 4.685520 14 H 1.089532 2.534595 3.980523 3.494627 2.178942 15 H 2.101170 3.727451 3.517663 2.227320 1.092258 16 H 1.970773 2.697367 2.929004 2.192657 1.115449 17 H 3.414388 4.105096 2.172233 1.089845 2.152942 18 H 2.946534 4.041105 2.165114 1.092994 2.136546 19 H 3.902843 3.798965 1.091842 2.153360 3.478860 20 H 3.252130 2.665708 1.094439 2.161107 2.880091 6 7 8 9 10 6 C 0.000000 7 C 1.545855 0.000000 8 H 2.139664 1.093706 0.000000 9 H 2.153366 1.090151 1.754789 0.000000 10 C 1.530040 2.605290 2.804513 2.819201 0.000000 11 H 2.179423 3.542127 3.817506 3.791939 1.090544 12 H 2.165168 2.900083 2.666826 3.227922 1.090736 13 H 2.155429 2.816838 3.098285 2.592787 1.089378 14 H 2.179312 3.480305 3.757716 4.301584 2.691639 15 H 3.427003 3.922298 4.149635 4.952341 4.584415 16 H 2.921980 3.474471 4.136409 4.288017 4.280025 17 H 3.960953 3.484145 3.860724 4.313388 5.447532 18 H 3.426163 2.859289 2.741218 3.859368 4.675566 19 H 3.494808 2.151428 2.456833 2.522985 4.747194 20 H 2.883007 2.159480 3.065684 2.456445 4.297858 11 12 13 14 15 11 H 0.000000 12 H 1.772808 0.000000 13 H 1.768459 1.766886 0.000000 14 H 2.501384 2.999630 3.709800 0.000000 15 H 4.742575 4.758913 5.500308 2.385756 0.000000 16 H 4.418571 4.825003 4.984674 2.545387 1.726269 17 H 5.992611 5.717295 6.015334 4.308375 2.598640 18 H 5.341016 4.629948 5.336603 3.797265 2.469284 19 H 5.634029 4.958410 4.918117 4.983376 4.340129 20 H 4.963001 4.866420 4.465194 4.301112 3.910114 16 17 18 19 20 16 H 0.000000 17 H 2.437591 0.000000 18 H 3.060282 1.753569 0.000000 19 H 3.918670 2.536331 2.443744 0.000000 20 H 2.835028 2.453028 3.061567 1.752856 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3605875 2.1965405 1.5822499 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.1241666529 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.028949 0.375656 -0.619898 2 H 2 1.4430 1.100 -1.058422 0.308376 1.273530 3 C 3 1.9255 1.100 1.631002 0.323755 0.512011 4 C 4 1.9255 1.100 1.414505 0.985753 -0.849713 5 C 5 1.9255 1.100 -0.060972 1.336887 -1.097608 6 C 6 1.9255 1.100 -0.802607 -0.482742 0.514503 7 C 7 1.9255 1.100 0.681115 -0.853699 0.739510 8 H 8 1.4430 1.100 0.914667 -1.673033 0.053698 9 H 9 1.4430 1.100 0.786367 -1.246432 1.751000 10 C 10 1.9255 1.100 -1.809851 -1.616646 0.716357 11 H 11 1.4430 1.100 -2.836159 -1.258077 0.630300 12 H 12 1.4430 1.100 -1.649666 -2.401086 -0.024385 13 H 13 1.4430 1.100 -1.678308 -2.050165 1.707066 14 H 14 1.4430 1.100 -2.021197 0.385818 -1.069809 15 H 15 1.4430 1.100 -0.291301 1.650890 -2.118087 16 H 16 1.4430 1.100 -0.358830 2.224535 -0.491319 17 H 17 1.4430 1.100 2.013470 1.891555 -0.942059 18 H 18 1.4430 1.100 1.730649 0.312716 -1.650781 19 H 19 1.4430 1.100 2.661930 -0.028840 0.582589 20 H 20 1.4430 1.100 1.498123 1.062601 1.308408 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.45D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000130 0.000172 0.000020 Rot= 1.000000 0.000065 0.000023 0.000000 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5905227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1399. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 1394 897. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1399. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 976 963. Error on total polarization charges = 0.00972 SCF Done: E(RB3LYP) = -274.434152414 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.72764623D+02 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 -0.001342676 0.003050463 0.003153360 2 1 -0.000237126 -0.000034372 -0.000234160 3 6 -0.000334468 0.000566129 0.000519864 4 6 0.000135103 -0.000235140 -0.000201237 5 6 0.000871550 -0.001560920 -0.001644566 6 6 0.001032477 -0.001632109 -0.001558966 7 6 -0.000053231 0.000050390 0.000527555 8 1 0.000134960 -0.000034741 0.000134833 9 1 -0.000025357 0.000077927 0.000078644 10 6 0.000205322 -0.000999428 -0.000881954 11 1 0.000035441 -0.000071311 -0.000194366 12 1 0.000072475 -0.000143263 0.000003871 13 1 -0.000046564 0.000020239 -0.000023209 14 1 -0.000423309 0.001140917 0.001141551 15 1 0.000013808 -0.000586511 -0.000281999 16 1 -0.000051712 0.000233910 -0.000757600 17 1 -0.000011251 0.000001856 0.000011743 18 1 0.000173084 -0.000037758 0.000062650 19 1 -0.000016103 0.000116895 0.000143463 20 1 -0.000132422 0.000076826 0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.003153360 RMS 0.000818537 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000051( 1) 3 C 1 -0.000762( 2) 2 0.006392( 20) 4 C 3 0.002195( 3) 2 -0.000969( 21) 1 -0.002137( 38) 0 5 C 1 -0.000261( 4) 4 0.002383( 22) 3 -0.007018( 39) 0 6 C 1 -0.000918( 5) 5 -0.000683( 23) 4 -0.015555( 40) 0 7 C 3 0.000002( 6) 4 0.003405( 24) 6 -0.001426( 41) 0 8 H 7 -0.000036( 7) 3 -0.000054( 25) 6 0.000363( 42) 0 9 H 7 0.000135( 8) 3 -0.000180( 26) 6 0.000435( 43) 0 10 C 6 0.000602( 9) 1 -0.001708( 27) 2 0.003688( 44) 0 11 H 10 -0.000044( 10) 6 0.000053( 28) 9 0.000681( 45) 0 12 H 10 0.000109( 11) 6 0.000053( 29) 11 0.000222( 46) 0 13 H 10 -0.000036( 12) 6 0.000052( 30) 11 0.000067( 47) 0 14 H 1 -0.000659( 13) 5 0.000085( 31) 6 -0.002776( 48) 0 15 H 5 0.000058( 14) 1 -0.000823( 32) 4 -0.000971( 49) 0 16 H 5 -0.000303( 15) 1 0.000912( 33) 4 -0.001189( 50) 0 17 H 4 -0.000006( 16) 3 -0.000013( 34) 5 -0.000027( 51) 0 18 H 4 0.000020( 17) 3 -0.000230( 35) 5 -0.000289( 52) 0 19 H 3 -0.000047( 18) 4 0.000196( 36) 7 0.000298( 53) 0 20 H 3 0.000066( 19) 4 -0.000164( 37) 7 0.000219( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.015555113 RMS 0.002700882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 100 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 1.35321 # OF POINTS ALONG THE PATH = 76 # 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 -1.030305 0.378914 -0.616476 2 1 0 -1.061376 0.307959 1.270629 3 6 0 1.630625 0.324369 0.512567 4 6 0 1.414645 0.985467 -0.849945 5 6 0 -0.060040 1.335257 -1.099346 6 6 0 -0.801517 -0.484476 0.512861 7 6 0 0.681061 -0.853647 0.740067 8 1 0 0.916372 -1.673479 0.055379 9 1 0 0.786052 -1.245452 1.751985 10 6 0 -1.809624 -1.617724 0.715399 11 1 0 -2.835731 -1.259037 0.627770 12 1 0 -1.648672 -2.402913 -0.024345 13 1 0 -1.678916 -2.049921 1.706765 14 1 0 -2.027186 0.400142 -1.055773 15 1 0 -0.291173 1.643343 -2.121795 16 1 0 -0.359421 2.227866 -0.500929 17 1 0 2.013370 1.891505 -0.941975 18 1 0 1.732791 0.312135 -1.649999 19 1 0 2.661714 -0.027320 0.584458 20 1 0 1.496375 1.063610 1.308402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.888694 0.000000 3 C 2.891066 2.796747 0.000000 4 C 2.529861 3.329644 1.529750 0.000000 5 C 1.445396 2.770342 2.545291 1.535985 0.000000 6 C 1.439857 1.126806 2.563112 2.988201 2.541737 7 C 2.507626 2.160303 1.530082 2.539414 2.953637 8 H 2.907448 3.051952 2.170386 2.852697 3.367382 9 H 3.398135 2.461255 2.171128 3.484561 3.937768 10 C 2.523448 2.139254 3.955778 4.429764 3.882581 11 H 2.736895 2.452973 4.740125 5.028631 4.173458 12 H 2.910593 3.061159 4.298852 4.641836 4.201582 13 H 3.423066 2.476119 4.244575 5.031944 4.685557 14 H 1.089588 2.520601 3.980579 3.497308 2.178531 15 H 2.100258 3.726258 3.517508 2.227155 1.092585 16 H 1.970295 2.705033 2.934409 2.193781 1.115564 17 H 3.414358 4.105764 2.172119 1.089884 2.152489 18 H 2.950819 4.041961 2.165012 1.093014 2.136408 19 H 3.903623 3.800610 1.091787 2.153701 3.478470 20 H 3.249320 2.667306 1.094466 2.161307 2.879839 6 7 8 9 10 6 C 0.000000 7 C 1.544651 0.000000 8 H 2.138728 1.093752 0.000000 9 H 2.152879 1.090189 1.754612 0.000000 10 C 1.530213 2.605367 2.805314 2.819687 0.000000 11 H 2.179719 3.541861 3.818072 3.792276 1.090519 12 H 2.164870 2.900380 2.667935 3.228459 1.090710 13 H 2.155424 2.816924 3.099080 2.593315 1.089351 14 H 2.178400 3.483049 3.768168 4.301836 2.693727 15 H 3.424832 3.920517 4.147235 4.950931 4.581476 16 H 2.929167 3.481149 4.142176 4.295541 4.286153 17 H 3.960483 3.484275 3.860988 4.313262 5.447648 18 H 3.425678 2.859650 2.741808 3.859518 4.676341 19 H 3.494007 2.151748 2.456824 2.522910 4.747568 20 H 2.882666 2.159541 3.065636 2.456235 4.297771 11 12 13 14 15 11 H 0.000000 12 H 1.772799 0.000000 13 H 1.768601 1.766992 0.000000 14 H 2.498187 3.010686 3.708870 0.000000 15 H 4.739060 4.755448 5.497627 2.386564 0.000000 16 H 4.423185 4.830468 4.991437 2.535718 1.724393 17 H 5.991978 5.717921 6.015284 4.308504 2.600861 18 H 5.341180 4.631255 5.337313 3.807660 2.468023 19 H 5.633907 4.959185 4.918491 4.985866 4.339869 20 H 4.962367 4.866653 4.464889 4.294763 3.911224 16 17 18 19 20 16 H 0.000000 17 H 2.436760 0.000000 18 H 3.060676 1.753406 0.000000 19 H 3.923160 2.536185 2.443547 0.000000 20 H 2.841329 2.452936 3.061494 1.752780 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3599078 2.1965290 1.5819926 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.1258392279 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.030305 0.378914 -0.616476 2 H 2 1.4430 1.100 -1.061376 0.307959 1.270629 3 C 3 1.9255 1.100 1.630625 0.324369 0.512567 4 C 4 1.9255 1.100 1.414645 0.985467 -0.849945 5 C 5 1.9255 1.100 -0.060040 1.335257 -1.099346 6 C 6 1.9255 1.100 -0.801517 -0.484476 0.512861 7 C 7 1.9255 1.100 0.681061 -0.853647 0.740067 8 H 8 1.4430 1.100 0.916372 -1.673479 0.055379 9 H 9 1.4430 1.100 0.786052 -1.245452 1.751985 10 C 10 1.9255 1.100 -1.809624 -1.617724 0.715399 11 H 11 1.4430 1.100 -2.835731 -1.259037 0.627770 12 H 12 1.4430 1.100 -1.648672 -2.402913 -0.024345 13 H 13 1.4430 1.100 -1.678916 -2.049921 1.706765 14 H 14 1.4430 1.100 -2.027186 0.400142 -1.055773 15 H 15 1.4430 1.100 -0.291173 1.643343 -2.121795 16 H 16 1.4430 1.100 -0.359421 2.227866 -0.500929 17 H 17 1.4430 1.100 2.013370 1.891505 -0.941975 18 H 18 1.4430 1.100 1.732791 0.312135 -1.649999 19 H 19 1.4430 1.100 2.661714 -0.027320 0.584458 20 H 20 1.4430 1.100 1.496375 1.063610 1.308402 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.44D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000120 0.000161 0.000005 Rot= 1.000000 0.000071 0.000028 -0.000002 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5913648. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1394. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 964 500. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1386. Iteration 1 A^-1*A deviation from orthogonality is 3.99D-15 for 982 964. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -274.434321615 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.72917278D+02 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 -0.001305532 0.002978321 0.003106047 2 1 -0.000215631 -0.000032574 -0.000219681 3 6 -0.000370122 0.000572459 0.000511764 4 6 0.000140087 -0.000311601 -0.000230853 5 6 0.000775852 -0.001379007 -0.001540296 6 6 0.000942204 -0.001549452 -0.001489166 7 6 -0.000032079 0.000037920 0.000486983 8 1 0.000132865 -0.000032416 0.000129587 9 1 -0.000029761 0.000074094 0.000074982 10 6 0.000215452 -0.000996419 -0.000888219 11 1 0.000036117 -0.000079126 -0.000201714 12 1 0.000082469 -0.000139660 0.000001621 13 1 -0.000048732 0.000017194 -0.000025723 14 1 -0.000317600 0.001069737 0.001118956 15 1 0.000012151 -0.000602889 -0.000268265 16 1 -0.000011880 0.000233730 -0.000772388 17 1 -0.000008361 -0.000007396 0.000000437 18 1 0.000160743 -0.000049894 0.000063772 19 1 -0.000018815 0.000119123 0.000145662 20 1 -0.000139429 0.000077858 -0.000003505 ------------------------------------------------------------------- Cartesian Forces: Max 0.003106047 RMS 0.000790235 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000031( 1) 3 C 1 -0.000843( 2) 2 0.006401( 20) 4 C 3 0.002181( 3) 2 -0.001005( 21) 1 -0.002138( 38) 0 5 C 1 -0.000190( 4) 4 0.002761( 22) 3 -0.006974( 39) 0 6 C 1 -0.000922( 5) 5 -0.000748( 23) 4 -0.015215( 40) 0 7 C 3 -0.000003( 6) 4 0.003286( 24) 6 -0.001314( 41) 0 8 H 7 -0.000035( 7) 3 -0.000058( 25) 6 0.000352( 42) 0 9 H 7 0.000135( 8) 3 -0.000169( 26) 6 0.000442( 43) 0 10 C 6 0.000591( 9) 1 -0.001741( 27) 2 0.003778( 44) 0 11 H 10 -0.000047( 10) 6 0.000065( 28) 9 0.000702( 45) 0 12 H 10 0.000109( 11) 6 0.000032( 29) 11 0.000229( 46) 0 13 H 10 -0.000037( 12) 6 0.000061( 30) 11 0.000065( 47) 0 14 H 1 -0.000707( 13) 5 0.000094( 31) 6 -0.002559( 48) 0 15 H 5 0.000040( 14) 1 -0.000845( 32) 4 -0.000980( 49) 0 16 H 5 -0.000320( 15) 1 0.000983( 33) 4 -0.001151( 50) 0 17 H 4 -0.000011( 16) 3 0.000004( 34) 5 -0.000005( 51) 0 18 H 4 0.000024( 17) 3 -0.000243( 35) 5 -0.000259( 52) 0 19 H 3 -0.000050( 18) 4 0.000199( 36) 7 0.000302( 53) 0 20 H 3 0.000065( 19) 4 -0.000174( 37) 7 0.000231( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.015214895 RMS 0.002666036 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 100 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 1.41766 # OF POINTS ALONG THE PATH = 77 # 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 -1.031615 0.382203 -0.612958 2 1 0 -1.064157 0.307563 1.267821 3 6 0 1.630194 0.325011 0.513132 4 6 0 1.414790 0.985084 -0.850218 5 6 0 -0.059171 1.333751 -1.101030 6 6 0 -0.800483 -0.486181 0.511238 7 6 0 0.681026 -0.853605 0.740602 8 1 0 0.918107 -1.673919 0.057038 9 1 0 0.785675 -1.244487 1.752953 10 6 0 -1.809377 -1.618835 0.714396 11 1 0 -2.835298 -1.260131 0.625044 12 1 0 -1.647500 -2.404758 -0.024333 13 1 0 -1.679580 -2.049705 1.706428 14 1 0 -2.032680 0.414056 -1.041841 15 1 0 -0.291096 1.635351 -2.125578 16 1 0 -0.359577 2.231551 -0.510930 17 1 0 2.013313 1.891323 -0.942041 18 1 0 1.734844 0.311354 -1.649189 19 1 0 2.661459 -0.025714 0.586427 20 1 0 1.494467 1.064677 1.308354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.882541 0.000000 3 C 2.890775 2.798104 0.000000 4 C 2.530742 3.330211 1.529974 0.000000 5 C 1.445442 2.770291 2.545002 1.535265 0.000000 6 C 1.439212 1.127817 2.562465 2.987578 2.541870 7 C 2.508483 2.161466 1.530294 2.539665 2.953647 8 H 2.911691 3.053136 2.170441 2.853087 3.367829 9 H 3.397969 2.462943 2.171104 3.484720 3.937803 10 C 2.524071 2.138374 3.955969 4.429860 3.882879 11 H 2.735541 2.451075 4.739812 5.027986 4.173061 12 H 2.914266 3.060497 4.299278 4.642278 4.202204 13 H 3.422512 2.475447 4.244743 5.032049 4.685651 14 H 1.089535 2.506774 3.980266 3.499692 2.178090 15 H 2.099230 3.725024 3.517263 2.226980 1.092909 16 H 1.970314 2.713323 2.939862 2.194806 1.115575 17 H 3.414282 4.106410 2.172013 1.089922 2.152058 18 H 2.955010 4.042693 2.164895 1.093024 2.136414 19 H 3.904320 3.802050 1.091736 2.154030 3.478144 20 H 3.246275 2.668599 1.094488 2.161507 2.879466 6 7 8 9 10 6 C 0.000000 7 C 1.543528 0.000000 8 H 2.137889 1.093793 0.000000 9 H 2.152389 1.090227 1.754446 0.000000 10 C 1.530374 2.605450 2.806122 2.820112 0.000000 11 H 2.180005 3.541631 3.818625 3.792607 1.090489 12 H 2.164535 2.900558 2.668911 3.228826 1.090688 13 H 2.155435 2.817080 3.099949 2.593844 1.089323 14 H 2.177336 3.485437 3.778136 4.301716 2.695715 15 H 3.422451 3.918535 4.144545 4.949334 4.578248 16 H 2.936886 3.488177 4.148224 4.303442 4.292880 17 H 3.960050 3.484380 3.861164 4.313165 5.447747 18 H 3.425112 2.859854 2.742185 3.859551 4.676928 19 H 3.493240 2.152043 2.456850 2.522847 4.747924 20 H 2.882248 2.159592 3.065599 2.456073 4.297605 11 12 13 14 15 11 H 0.000000 12 H 1.772773 0.000000 13 H 1.768757 1.767095 0.000000 14 H 2.495116 3.021490 3.707800 0.000000 15 H 4.735261 4.751583 5.494706 2.387291 0.000000 16 H 4.428485 4.836413 4.998825 2.526743 1.722565 17 H 5.991364 5.718396 6.015276 4.308403 2.603187 18 H 5.341151 4.632243 5.337889 3.817545 2.466647 19 H 5.633792 4.959840 4.918899 4.987945 4.339550 20 H 4.961705 4.866723 4.464574 4.288064 3.912262 16 17 18 19 20 16 H 0.000000 17 H 2.435614 0.000000 18 H 3.060946 1.753256 0.000000 19 H 3.927607 2.536008 2.443401 0.000000 20 H 2.847608 2.452920 3.061427 1.752712 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3592138 2.1965080 1.5817692 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.1277453827 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.031615 0.382203 -0.612958 2 H 2 1.4430 1.100 -1.064157 0.307563 1.267821 3 C 3 1.9255 1.100 1.630194 0.325011 0.513132 4 C 4 1.9255 1.100 1.414790 0.985084 -0.850218 5 C 5 1.9255 1.100 -0.059171 1.333751 -1.101030 6 C 6 1.9255 1.100 -0.800483 -0.486181 0.511238 7 C 7 1.9255 1.100 0.681026 -0.853605 0.740602 8 H 8 1.4430 1.100 0.918107 -1.673919 0.057038 9 H 9 1.4430 1.100 0.785675 -1.244487 1.752953 10 C 10 1.9255 1.100 -1.809377 -1.618835 0.714396 11 H 11 1.4430 1.100 -2.835298 -1.260131 0.625044 12 H 12 1.4430 1.100 -1.647500 -2.404758 -0.024333 13 H 13 1.4430 1.100 -1.679580 -2.049705 1.706428 14 H 14 1.4430 1.100 -2.032680 0.414056 -1.041841 15 H 15 1.4430 1.100 -0.291096 1.635351 -2.125578 16 H 16 1.4430 1.100 -0.359577 2.231551 -0.510930 17 H 17 1.4430 1.100 2.013313 1.891323 -0.942041 18 H 18 1.4430 1.100 1.734844 0.311354 -1.649189 19 H 19 1.4430 1.100 2.661459 -0.025714 0.586427 20 H 20 1.4430 1.100 1.494467 1.064677 1.308354 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.44D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000105 0.000146 -0.000009 Rot= 1.000000 0.000079 0.000034 -0.000005 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5896812. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1386. Iteration 1 A*A^-1 deviation from orthogonality is 1.48D-15 for 962 499. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1386. Iteration 1 A^-1*A deviation from orthogonality is 8.64D-15 for 974 962. Error on total polarization charges = 0.00970 SCF Done: E(RB3LYP) = -274.434484573 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.73434539D+02 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 -0.001199998 0.002881089 0.003063972 2 1 -0.000194634 -0.000027082 -0.000203517 3 6 -0.000402361 0.000576082 0.000500534 4 6 0.000137016 -0.000383112 -0.000256933 5 6 0.000693340 -0.001207989 -0.001433037 6 6 0.000861457 -0.001466612 -0.001411105 7 6 -0.000015349 0.000028764 0.000449678 8 1 0.000129142 -0.000030474 0.000122374 9 1 -0.000032311 0.000069780 0.000070535 10 6 0.000227066 -0.000984287 -0.000893672 11 1 0.000035352 -0.000085542 -0.000208722 12 1 0.000093101 -0.000135173 -0.000000193 13 1 -0.000051515 0.000014648 -0.000027384 14 1 -0.000282813 0.000998927 0.001061832 15 1 0.000007057 -0.000612796 -0.000257174 16 1 0.000019927 0.000244764 -0.000769503 17 1 -0.000003939 -0.000017770 -0.000010941 18 1 0.000146270 -0.000063425 0.000062857 19 1 -0.000021249 0.000120959 0.000147418 20 1 -0.000145559 0.000079250 -0.000007020 ------------------------------------------------------------------- Cartesian Forces: Max 0.003063972 RMS 0.000759434 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000005( 1) 3 C 1 -0.000933( 2) 2 0.006414( 20) 4 C 3 0.002161( 3) 2 -0.001067( 21) 1 -0.002116( 38) 0 5 C 1 -0.000115( 4) 4 0.003113( 22) 3 -0.006957( 39) 0 6 C 1 -0.000922( 5) 5 -0.000827( 23) 4 -0.014875( 40) 0 7 C 3 -0.000008( 6) 4 0.003155( 24) 6 -0.001213( 41) 0 8 H 7 -0.000032( 7) 3 -0.000061( 25) 6 0.000337( 42) 0 9 H 7 0.000135( 8) 3 -0.000160( 26) 6 0.000446( 43) 0 10 C 6 0.000571( 9) 1 -0.001777( 27) 2 0.003846( 44) 0 11 H 10 -0.000048( 10) 6 0.000076( 28) 9 0.000724( 45) 0 12 H 10 0.000109( 11) 6 0.000009( 29) 11 0.000237( 46) 0 13 H 10 -0.000038( 12) 6 0.000069( 30) 11 0.000064( 47) 0 14 H 1 -0.000681( 13) 5 0.000102( 31) 6 -0.002389( 48) 0 15 H 5 0.000027( 14) 1 -0.000865( 32) 4 -0.000979( 49) 0 16 H 5 -0.000315( 15) 1 0.001039( 33) 4 -0.001111( 50) 0 17 H 4 -0.000016( 16) 3 0.000019( 34) 5 0.000021( 51) 0 18 H 4 0.000029( 17) 3 -0.000253( 35) 5 -0.000223( 52) 0 19 H 3 -0.000053( 18) 4 0.000202( 36) 7 0.000305( 53) 0 20 H 3 0.000064( 19) 4 -0.000184( 37) 7 0.000242( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.014874889 RMS 0.002633533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 100 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 1.48211 # OF POINTS ALONG THE PATH = 78 # 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 -1.032867 0.385509 -0.609355 2 1 0 -1.066766 0.307215 1.265098 3 6 0 1.629709 0.325683 0.513708 4 6 0 1.414937 0.984603 -0.850533 5 6 0 -0.058359 1.332375 -1.102655 6 6 0 -0.799497 -0.487859 0.509642 7 6 0 0.681010 -0.853572 0.741117 8 1 0 0.919860 -1.674348 0.058665 9 1 0 0.785251 -1.243543 1.753902 10 6 0 -1.809104 -1.619974 0.713345 11 1 0 -2.834855 -1.261356 0.622100 12 1 0 -1.646129 -2.406620 -0.024345 13 1 0 -1.680318 -2.049512 1.706056 14 1 0 -2.037804 0.427576 -1.028060 15 1 0 -0.291095 1.626939 -2.129417 16 1 0 -0.359328 2.235577 -0.521256 17 1 0 2.013319 1.890986 -0.942271 18 1 0 1.736774 0.310351 -1.648355 19 1 0 2.661164 -0.024017 0.588502 20 1 0 1.492397 1.065811 1.308257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.876393 0.000000 3 C 2.890356 2.799269 0.000000 4 C 2.531565 3.330705 1.530182 0.000000 5 C 1.445532 2.770214 2.544726 1.534637 0.000000 6 C 1.438536 1.128844 2.561818 2.986961 2.542053 7 C 2.509277 2.162568 1.530486 2.539860 2.953730 8 H 2.915889 3.054301 2.170501 2.853378 3.368376 9 H 3.397697 2.464497 2.171097 3.484856 3.937886 10 C 2.524687 2.137652 3.956118 4.429896 3.883211 11 H 2.734193 2.449490 4.739491 5.027297 4.172667 12 H 2.917929 3.059938 4.299546 4.642532 4.202838 13 H 3.421936 2.474884 4.244940 5.032156 4.685804 14 H 1.089487 2.493185 3.979709 3.501887 2.177711 15 H 2.098086 3.723717 3.516940 2.226810 1.093241 16 H 1.970829 2.722151 2.945355 2.195763 1.115519 17 H 3.414167 4.107034 2.171913 1.089957 2.151655 18 H 2.959067 4.043273 2.164767 1.093030 2.136545 19 H 3.904924 3.803282 1.091688 2.154349 3.477875 20 H 3.242993 2.669578 1.094510 2.161705 2.878957 6 7 8 9 10 6 C 0.000000 7 C 1.542474 0.000000 8 H 2.137130 1.093830 0.000000 9 H 2.151899 1.090264 1.754292 0.000000 10 C 1.530518 2.605534 2.806922 2.820485 0.000000 11 H 2.180282 3.541435 3.819151 3.792949 1.090458 12 H 2.164156 2.900597 2.669721 3.229012 1.090669 13 H 2.155460 2.817312 3.100898 2.594399 1.089294 14 H 2.176224 3.487589 3.787721 4.301347 2.697639 15 H 3.419865 3.916362 4.141572 4.947561 4.574724 16 H 2.945098 3.495530 4.154533 4.311691 4.300159 17 H 3.959658 3.484457 3.861235 4.313093 5.447828 18 H 3.424436 2.859884 2.742316 3.859448 4.677290 19 H 3.492498 2.152316 2.456920 2.522786 4.748259 20 H 2.881746 2.159637 3.065575 2.455967 4.297357 11 12 13 14 15 11 H 0.000000 12 H 1.772736 0.000000 13 H 1.768928 1.767196 0.000000 14 H 2.492150 3.032082 3.706636 0.000000 15 H 4.731154 4.747320 5.491547 2.387981 0.000000 16 H 4.434415 4.842806 5.006787 2.518531 1.720837 17 H 5.990769 5.718703 6.015323 4.308192 2.605639 18 H 5.340883 4.632858 5.338309 3.827002 2.465173 19 H 5.633681 4.960358 4.919351 4.989740 4.339190 20 H 4.961011 4.866616 4.464258 4.281126 3.913222 16 17 18 19 20 16 H 0.000000 17 H 2.434225 0.000000 18 H 3.061126 1.753123 0.000000 19 H 3.932010 2.535785 2.443323 0.000000 20 H 2.853832 2.452988 3.061371 1.752652 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3584993 2.1964843 1.5815836 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.1295563126 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.032867 0.385509 -0.609355 2 H 2 1.4430 1.100 -1.066766 0.307215 1.265098 3 C 3 1.9255 1.100 1.629709 0.325683 0.513708 4 C 4 1.9255 1.100 1.414937 0.984603 -0.850533 5 C 5 1.9255 1.100 -0.058359 1.332375 -1.102655 6 C 6 1.9255 1.100 -0.799497 -0.487859 0.509642 7 C 7 1.9255 1.100 0.681010 -0.853572 0.741117 8 H 8 1.4430 1.100 0.919860 -1.674348 0.058665 9 H 9 1.4430 1.100 0.785251 -1.243543 1.753902 10 C 10 1.9255 1.100 -1.809104 -1.619974 0.713345 11 H 11 1.4430 1.100 -2.834855 -1.261356 0.622100 12 H 12 1.4430 1.100 -1.646129 -2.406620 -0.024345 13 H 13 1.4430 1.100 -1.680318 -2.049512 1.706056 14 H 14 1.4430 1.100 -2.037804 0.427576 -1.028060 15 H 15 1.4430 1.100 -0.291095 1.626939 -2.129417 16 H 16 1.4430 1.100 -0.359328 2.235577 -0.521256 17 H 17 1.4430 1.100 2.013319 1.890986 -0.942271 18 H 18 1.4430 1.100 1.736774 0.310351 -1.648355 19 H 19 1.4430 1.100 2.661164 -0.024017 0.588502 20 H 20 1.4430 1.100 1.492397 1.065811 1.308257 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.43D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000093 0.000132 -0.000024 Rot= 1.000000 0.000086 0.000040 -0.000007 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5880000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1395. Iteration 1 A*A^-1 deviation from orthogonality is 1.49D-15 for 1213 208. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1395. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 974 961. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -274.434640880 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.74895208D+02 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 -0.001097419 0.002768914 0.002999893 2 1 -0.000174697 -0.000020870 -0.000189156 3 6 -0.000430905 0.000577144 0.000486920 4 6 0.000128881 -0.000449769 -0.000281488 5 6 0.000615681 -0.001037564 -0.001319452 6 6 0.000788389 -0.001383741 -0.001328094 7 6 -0.000001033 0.000021159 0.000414950 8 1 0.000124475 -0.000027894 0.000114706 9 1 -0.000033535 0.000064901 0.000065957 10 6 0.000239138 -0.000963587 -0.000895689 11 1 0.000035012 -0.000090523 -0.000215307 12 1 0.000103566 -0.000130209 -0.000001584 13 1 -0.000054868 0.000012698 -0.000028843 14 1 -0.000248939 0.000928375 0.001004073 15 1 0.000001505 -0.000616706 -0.000243078 16 1 0.000047404 0.000250301 -0.000760661 17 1 0.000001447 -0.000028687 -0.000022548 18 1 0.000130018 -0.000076964 0.000061539 19 1 -0.000023539 0.000122417 0.000148403 20 1 -0.000150580 0.000080606 -0.000010540 ------------------------------------------------------------------- Cartesian Forces: Max 0.002999893 RMS 0.000726692 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000023( 1) 3 C 1 -0.001023( 2) 2 0.006395( 20) 4 C 3 0.002133( 3) 2 -0.001150( 21) 1 -0.002076( 38) 0 5 C 1 -0.000042( 4) 4 0.003442( 22) 3 -0.006939( 39) 0 6 C 1 -0.000917( 5) 5 -0.000915( 23) 4 -0.014487( 40) 0 7 C 3 -0.000012( 6) 4 0.003022( 24) 6 -0.001121( 41) 0 8 H 7 -0.000030( 7) 3 -0.000063( 25) 6 0.000320( 42) 0 9 H 7 0.000136( 8) 3 -0.000152( 26) 6 0.000447( 43) 0 10 C 6 0.000544( 9) 1 -0.001809( 27) 2 0.003887( 44) 0 11 H 10 -0.000049( 10) 6 0.000084( 28) 9 0.000746( 45) 0 12 H 10 0.000108( 11) 6 -0.000014( 29) 11 0.000244( 46) 0 13 H 10 -0.000039( 12) 6 0.000077( 30) 11 0.000065( 47) 0 14 H 1 -0.000654( 13) 5 0.000108( 31) 6 -0.002220( 48) 0 15 H 5 0.000014( 14) 1 -0.000876( 32) 4 -0.000967( 49) 0 16 H 5 -0.000311( 15) 1 0.001077( 33) 4 -0.001066( 50) 0 17 H 4 -0.000021( 16) 3 0.000033( 34) 5 0.000048( 51) 0 18 H 4 0.000034( 17) 3 -0.000263( 35) 5 -0.000185( 52) 0 19 H 3 -0.000056( 18) 4 0.000204( 36) 7 0.000307( 53) 0 20 H 3 0.000063( 19) 4 -0.000193( 37) 7 0.000251( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.014487404 RMS 0.002594723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 100 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 1.54656 # OF POINTS ALONG THE PATH = 79 # 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 -1.034060 0.388824 -0.605677 2 1 0 -1.069213 0.306932 1.262438 3 6 0 1.629168 0.326386 0.514293 4 6 0 1.415078 0.984019 -0.850893 5 6 0 -0.057602 1.331135 -1.104210 6 6 0 -0.798553 -0.489512 0.508073 7 6 0 0.681009 -0.853546 0.741615 8 1 0 0.921627 -1.674759 0.060256 9 1 0 0.784793 -1.242629 1.754829 10 6 0 -1.808804 -1.621137 0.712246 11 1 0 -2.834398 -1.262702 0.618923 12 1 0 -1.644545 -2.408496 -0.024377 13 1 0 -1.681142 -2.049332 1.705650 14 1 0 -2.042577 0.440705 -1.014432 15 1 0 -0.291179 1.618142 -2.133281 16 1 0 -0.358702 2.239904 -0.531860 17 1 0 2.013404 1.890475 -0.942684 18 1 0 1.738550 0.309109 -1.647498 19 1 0 2.660827 -0.022225 0.590682 20 1 0 1.490163 1.067017 1.308107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.870239 0.000000 3 C 2.889812 2.800243 0.000000 4 C 2.532324 3.331113 1.530375 0.000000 5 C 1.445667 2.770084 2.544458 1.534095 0.000000 6 C 1.437837 1.129888 2.561163 2.986343 2.542286 7 C 2.510008 2.163618 1.530660 2.539997 2.953887 8 H 2.920026 3.055451 2.170563 2.853557 3.369016 9 H 3.397330 2.465953 2.171107 3.484969 3.938019 10 C 2.525290 2.137090 3.956221 4.429860 3.883571 11 H 2.732837 2.448212 4.739153 5.026546 4.172262 12 H 2.921575 3.059484 4.299644 4.642583 4.203482 13 H 3.421338 2.474445 4.245176 5.032267 4.686016 14 H 1.089440 2.479812 3.978917 3.503900 2.177396 15 H 2.096824 3.722299 3.516534 2.226644 1.093581 16 H 1.971815 2.731430 2.950867 2.196662 1.115395 17 H 3.414025 4.107639 2.171818 1.089991 2.151283 18 H 2.962957 4.043670 2.164626 1.093032 2.136788 19 H 3.905435 3.804313 1.091643 2.154659 3.477657 20 H 3.239478 2.670248 1.094531 2.161898 2.878299 6 7 8 9 10 6 C 0.000000 7 C 1.541482 0.000000 8 H 2.136438 1.093864 0.000000 9 H 2.151411 1.090302 1.754148 0.000000 10 C 1.530643 2.605615 2.807707 2.820814 0.000000 11 H 2.180545 3.541264 3.819636 3.793314 1.090425 12 H 2.163724 2.900485 2.670350 3.229009 1.090655 13 H 2.155503 2.817628 3.101940 2.595000 1.089266 14 H 2.175068 3.489514 3.796926 4.300749 2.699492 15 H 3.417073 3.914003 4.138321 4.945617 4.570901 16 H 2.953750 3.503166 4.161061 4.320250 4.307927 17 H 3.959310 3.484507 3.861186 4.313050 5.447888 18 H 3.423620 2.859724 2.742174 3.859193 4.677389 19 H 3.491774 2.152569 2.457038 2.522722 4.748568 20 H 2.881156 2.159677 3.065567 2.455926 4.297023 11 12 13 14 15 11 H 0.000000 12 H 1.772690 0.000000 13 H 1.769113 1.767294 0.000000 14 H 2.489261 3.042463 3.705370 0.000000 15 H 4.726717 4.742667 5.488147 2.388635 0.000000 16 H 4.440903 4.849593 5.015261 2.511061 1.719213 17 H 5.990186 5.718831 6.015432 4.307896 2.608216 18 H 5.340329 4.633058 5.338553 3.836016 2.463606 19 H 5.633567 4.960727 4.919859 4.991263 4.338792 20 H 4.960282 4.866323 4.463950 4.273957 3.914086 16 17 18 19 20 16 H 0.000000 17 H 2.432645 0.000000 18 H 3.061223 1.753005 0.000000 19 H 3.936354 2.535506 2.443323 0.000000 20 H 2.859973 2.453145 3.061327 1.752598 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3577710 2.1964672 1.5814409 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.1316601688 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.034060 0.388824 -0.605677 2 H 2 1.4430 1.100 -1.069213 0.306932 1.262438 3 C 3 1.9255 1.100 1.629168 0.326386 0.514293 4 C 4 1.9255 1.100 1.415078 0.984019 -0.850893 5 C 5 1.9255 1.100 -0.057602 1.331135 -1.104210 6 C 6 1.9255 1.100 -0.798553 -0.489512 0.508073 7 C 7 1.9255 1.100 0.681009 -0.853546 0.741615 8 H 8 1.4430 1.100 0.921627 -1.674759 0.060256 9 H 9 1.4430 1.100 0.784793 -1.242629 1.754829 10 C 10 1.9255 1.100 -1.808804 -1.621137 0.712246 11 H 11 1.4430 1.100 -2.834398 -1.262702 0.618923 12 H 12 1.4430 1.100 -1.644545 -2.408496 -0.024377 13 H 13 1.4430 1.100 -1.681142 -2.049332 1.705650 14 H 14 1.4430 1.100 -2.042577 0.440705 -1.014432 15 H 15 1.4430 1.100 -0.291179 1.618142 -2.133281 16 H 16 1.4430 1.100 -0.358702 2.239904 -0.531860 17 H 17 1.4430 1.100 2.013404 1.890475 -0.942684 18 H 18 1.4430 1.100 1.738550 0.309109 -1.647498 19 H 19 1.4430 1.100 2.660827 -0.022225 0.590682 20 H 20 1.4430 1.100 1.490163 1.067017 1.308107 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.42D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000082 0.000118 -0.000038 Rot= 1.000000 0.000092 0.000046 -0.000010 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5880000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1384. Iteration 1 A*A^-1 deviation from orthogonality is 1.32D-15 for 1012 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1370. Iteration 1 A^-1*A deviation from orthogonality is 7.35D-15 for 976 964. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -274.434790284 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.76133466D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=653394279. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 8.65D-02 9.49D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 4.77D-03 1.11D-02. 57 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 4.72D-05 1.12D-03. 57 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 1.55D-07 4.41D-05. 57 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 2.38D-10 1.42D-06. 32 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 2.85D-13 6.17D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 2.99D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 319 with 63 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 -0.000997037 0.002649684 0.002921195 2 1 -0.000156339 -0.000014470 -0.000176638 3 6 -0.000455145 0.000576227 0.000471290 4 6 0.000116478 -0.000510875 -0.000304088 5 6 0.000542838 -0.000873221 -0.001201321 6 6 0.000723198 -0.001302531 -0.001245428 7 6 0.000011391 0.000015433 0.000383613 8 1 0.000119372 -0.000025136 0.000106764 9 1 -0.000033794 0.000059724 0.000061376 10 6 0.000251261 -0.000935454 -0.000894057 11 1 0.000034868 -0.000093922 -0.000220821 12 1 0.000113272 -0.000124825 -0.000002318 13 1 -0.000058571 0.000011477 -0.000029946 14 1 -0.000219228 0.000856686 0.000945272 15 1 -0.000003769 -0.000614934 -0.000226313 16 1 0.000071319 0.000250898 -0.000748724 17 1 0.000007357 -0.000039749 -0.000034203 18 1 0.000112393 -0.000090116 0.000059891 19 1 -0.000025597 0.000123371 0.000148484 20 1 -0.000154268 0.000081734 -0.000014030 ------------------------------------------------------------------- Cartesian Forces: Max 0.002921195 RMS 0.000693353 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000051( 1) 3 C 1 -0.001110( 2) 2 0.006346( 20) 4 C 3 0.002096( 3) 2 -0.001248( 21) 1 -0.002035( 38) 0 5 C 1 0.000025( 4) 4 0.003737( 22) 3 -0.006909( 39) 0 6 C 1 -0.000910( 5) 5 -0.001003( 23) 4 -0.014058( 40) 0 7 C 3 -0.000017( 6) 4 0.002890( 24) 6 -0.001037( 41) 0 8 H 7 -0.000028( 7) 3 -0.000065( 25) 6 0.000301( 42) 0 9 H 7 0.000136( 8) 3 -0.000144( 26) 6 0.000446( 43) 0 10 C 6 0.000509( 9) 1 -0.001834( 27) 2 0.003900( 44) 0 11 H 10 -0.000049( 10) 6 0.000089( 28) 9 0.000766( 45) 0 12 H 10 0.000106( 11) 6 -0.000035( 29) 11 0.000251( 46) 0 13 H 10 -0.000040( 12) 6 0.000085( 30) 11 0.000067( 47) 0 14 H 1 -0.000623( 13) 5 0.000118( 31) 6 -0.002053( 48) 0 15 H 5 0.000000( 14) 1 -0.000879( 32) 4 -0.000946( 49) 0 16 H 5 -0.000307( 15) 1 0.001102( 33) 4 -0.001018( 50) 0 17 H 4 -0.000026( 16) 3 0.000048( 34) 5 0.000077( 51) 0 18 H 4 0.000039( 17) 3 -0.000271( 35) 5 -0.000144( 52) 0 19 H 3 -0.000058( 18) 4 0.000204( 36) 7 0.000308( 53) 0 20 H 3 0.000061( 19) 4 -0.000201( 37) 7 0.000257( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.014057807 RMS 0.002549568 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 100 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 1.61101 # OF POINTS ALONG THE PATH = 80 # 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 -1.035190 0.392138 -0.601933 2 1 0 -1.071498 0.306748 1.259809 3 6 0 1.628571 0.327123 0.514886 4 6 0 1.415211 0.983329 -0.851297 5 6 0 -0.056906 1.330041 -1.105681 6 6 0 -0.797646 -0.491141 0.506526 7 6 0 0.681025 -0.853525 0.742098 8 1 0 0.923406 -1.675144 0.061808 9 1 0 0.784300 -1.241749 1.755733 10 6 0 -1.808474 -1.622315 0.711098 11 1 0 -2.833918 -1.264153 0.615510 12 1 0 -1.642744 -2.410378 -0.024423 13 1 0 -1.682062 -2.049160 1.705210 14 1 0 -2.046968 0.453395 -1.000938 15 1 0 -0.291362 1.608948 -2.137109 16 1 0 -0.357692 2.244466 -0.542759 17 1 0 2.013579 1.889774 -0.943295 18 1 0 1.740139 0.307610 -1.646619 19 1 0 2.660445 -0.020338 0.592961 20 1 0 1.487774 1.068300 1.307898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.864053 0.000000 3 C 2.889141 2.801017 0.000000 4 C 2.533013 3.331404 1.530551 0.000000 5 C 1.445843 2.769849 2.544192 1.533639 0.000000 6 C 1.437112 1.130955 2.560498 2.985713 2.542559 7 C 2.510675 2.164624 1.530816 2.540072 2.954113 8 H 2.924091 3.056591 2.170624 2.853614 3.369745 9 H 3.396869 2.467341 2.171141 3.485057 3.938200 10 C 2.525874 2.136703 3.956271 4.429741 3.883951 11 H 2.731463 2.447238 4.738785 5.025713 4.171826 12 H 2.925190 3.059142 4.299565 4.642419 4.204133 13 H 3.420715 2.474161 4.245454 5.032377 4.686282 14 H 1.089335 2.466581 3.977845 3.505696 2.177114 15 H 2.095393 3.720670 3.516006 2.226455 1.093894 16 H 1.973227 2.741080 2.956359 2.197463 1.115135 17 H 3.413859 4.108204 2.171728 1.090023 2.150948 18 H 2.966643 4.043839 2.164471 1.093029 2.137136 19 H 3.905846 3.805137 1.091600 2.154957 3.477486 20 H 3.235737 2.670608 1.094548 2.162084 2.877483 6 7 8 9 10 6 C 0.000000 7 C 1.540546 0.000000 8 H 2.135803 1.093893 0.000000 9 H 2.150926 1.090339 1.754013 0.000000 10 C 1.530744 2.605687 2.808476 2.821093 0.000000 11 H 2.180786 3.541110 3.820076 3.793694 1.090391 12 H 2.163231 2.900215 2.670791 3.228806 1.090643 13 H 2.155565 2.818033 3.103083 2.595652 1.089236 14 H 2.173799 3.491154 3.805684 4.299863 2.701207 15 H 3.414016 3.911412 4.134750 4.943455 4.566725 16 H 2.962786 3.511030 4.167740 4.329077 4.316123 17 H 3.959005 3.484528 3.861004 4.313040 5.447924 18 H 3.422629 2.859358 2.741732 3.858775 4.677189 19 H 3.491063 2.152800 2.457196 2.522658 4.748844 20 H 2.880485 2.159718 3.065573 2.455964 4.296606 11 12 13 14 15 11 H 0.000000 12 H 1.772637 0.000000 13 H 1.769308 1.767386 0.000000 14 H 2.486396 3.052569 3.703940 0.000000 15 H 4.721887 4.737580 5.484452 2.389213 0.000000 16 H 4.447886 4.856707 5.024196 2.504299 1.717624 17 H 5.989604 5.718770 6.015608 4.307499 2.610902 18 H 5.339445 4.632805 5.338594 3.844521 2.461922 19 H 5.633437 4.960936 4.920425 4.992462 4.338320 20 H 4.959512 4.865842 4.463661 4.266524 3.914805 16 17 18 19 20 16 H 0.000000 17 H 2.430877 0.000000 18 H 3.061178 1.752905 0.000000 19 H 3.940603 2.535162 2.443406 0.000000 20 H 2.866015 2.453398 3.061292 1.752548 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3570618 2.1964700 1.5813500 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.1353844495 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.035190 0.392138 -0.601933 2 H 2 1.4430 1.100 -1.071498 0.306748 1.259809 3 C 3 1.9255 1.100 1.628571 0.327123 0.514886 4 C 4 1.9255 1.100 1.415211 0.983329 -0.851297 5 C 5 1.9255 1.100 -0.056906 1.330041 -1.105681 6 C 6 1.9255 1.100 -0.797646 -0.491141 0.506526 7 C 7 1.9255 1.100 0.681025 -0.853525 0.742098 8 H 8 1.4430 1.100 0.923406 -1.675144 0.061808 9 H 9 1.4430 1.100 0.784300 -1.241749 1.755733 10 C 10 1.9255 1.100 -1.808474 -1.622315 0.711098 11 H 11 1.4430 1.100 -2.833918 -1.264153 0.615510 12 H 12 1.4430 1.100 -1.642744 -2.410378 -0.024423 13 H 13 1.4430 1.100 -1.682062 -2.049160 1.705210 14 H 14 1.4430 1.100 -2.046968 0.453395 -1.000938 15 H 15 1.4430 1.100 -0.291362 1.608948 -2.137109 16 H 16 1.4430 1.100 -0.357692 2.244466 -0.542759 17 H 17 1.4430 1.100 2.013579 1.889774 -0.943295 18 H 18 1.4430 1.100 1.740139 0.307610 -1.646619 19 H 19 1.4430 1.100 2.660445 -0.020338 0.592961 20 H 20 1.4430 1.100 1.487774 1.068300 1.307898 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.41D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000070 0.000102 -0.000053 Rot= 1.000000 0.000099 0.000051 -0.000012 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5880000. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 74. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1304 346. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1400. Iteration 1 A^-1*A deviation from orthogonality is 5.13D-15 for 977 965. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -274.434932735 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.77163847D+02 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 -0.000868882 0.002517375 0.002847376 2 1 -0.000140278 -0.000010064 -0.000166979 3 6 -0.000473894 0.000571784 0.000452560 4 6 0.000097329 -0.000564632 -0.000324380 5 6 0.000492372 -0.000750423 -0.001081965 6 6 0.000671895 -0.001226169 -0.001164614 7 6 0.000020786 0.000012733 0.000357893 8 1 0.000113880 -0.000022869 0.000098270 9 1 -0.000032641 0.000054776 0.000056867 10 6 0.000262873 -0.000899140 -0.000888347 11 1 0.000032137 -0.000095853 -0.000223941 12 1 0.000121633 -0.000120086 -0.000003029 13 1 -0.000061817 0.000010943 -0.000029798 14 1 -0.000229820 0.000792285 0.000869826 15 1 -0.000012019 -0.000601543 -0.000229439 16 1 0.000081534 0.000277831 -0.000714370 17 1 0.000013785 -0.000050914 -0.000045708 18 1 0.000094410 -0.000103082 0.000057637 19 1 -0.000026329 0.000123547 0.000148109 20 1 -0.000156953 0.000083503 -0.000015970 ------------------------------------------------------------------- Cartesian Forces: Max 0.002847376 RMS 0.000660660 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000078( 1) 3 C 1 -0.001193( 2) 2 0.006282( 20) 4 C 3 0.002052( 3) 2 -0.001356( 21) 1 -0.002014( 38) 0 5 C 1 0.000092( 4) 4 0.003974( 22) 3 -0.006863( 39) 0 6 C 1 -0.000899( 5) 5 -0.001088( 23) 4 -0.013621( 40) 0 7 C 3 -0.000021( 6) 4 0.002764( 24) 6 -0.000963( 41) 0 8 H 7 -0.000025( 7) 3 -0.000066( 25) 6 0.000282( 42) 0 9 H 7 0.000136( 8) 3 -0.000139( 26) 6 0.000442( 43) 0 10 C 6 0.000472( 9) 1 -0.001846( 27) 2 0.003877( 44) 0 11 H 10 -0.000047( 10) 6 0.000093( 28) 9 0.000782( 45) 0 12 H 10 0.000104( 11) 6 -0.000054( 29) 11 0.000256( 46) 0 13 H 10 -0.000040( 12) 6 0.000090( 30) 11 0.000071( 47) 0 14 H 1 -0.000553( 13) 5 0.000120( 31) 6 -0.001924( 48) 0 15 H 5 0.000009( 14) 1 -0.000874( 32) 4 -0.000921( 49) 0 16 H 5 -0.000267( 15) 1 0.001116( 33) 4 -0.000980( 50) 0 17 H 4 -0.000030( 16) 3 0.000061( 34) 5 0.000106( 51) 0 18 H 4 0.000045( 17) 3 -0.000277( 35) 5 -0.000103( 52) 0 19 H 3 -0.000059( 18) 4 0.000204( 36) 7 0.000308( 53) 0 20 H 3 0.000061( 19) 4 -0.000207( 37) 7 0.000261( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.013620965 RMS 0.002501707 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 100 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 1.67546 # OF POINTS ALONG THE PATH = 81 # 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 -1.036263 0.395449 -0.598132 2 1 0 -1.073667 0.306627 1.257212 3 6 0 1.627921 0.327891 0.515485 4 6 0 1.415324 0.982536 -0.851748 5 6 0 -0.056248 1.329076 -1.107073 6 6 0 -0.796757 -0.492755 0.505008 7 6 0 0.681054 -0.853506 0.742573 8 1 0 0.925185 -1.675502 0.063316 9 1 0 0.783808 -1.240905 1.756616 10 6 0 -1.808114 -1.623504 0.709902 11 1 0 -2.833424 -1.265703 0.611882 12 1 0 -1.640735 -2.412277 -0.024474 13 1 0 -1.683077 -2.048981 1.704745 14 1 0 -2.051182 0.465721 -0.987681 15 1 0 -0.291628 1.599499 -2.140953 16 1 0 -0.356426 2.249336 -0.553821 17 1 0 2.013866 1.888863 -0.944120 18 1 0 1.741513 0.305844 -1.645722 19 1 0 2.660027 -0.018353 0.595342 20 1 0 1.485232 1.069661 1.307635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.857846 0.000000 3 C 2.888354 2.801641 0.000000 4 C 2.533628 3.331612 1.530714 0.000000 5 C 1.446068 2.769546 2.543913 1.533233 0.000000 6 C 1.436380 1.132035 2.559811 2.985058 2.542877 7 C 2.511286 2.165597 1.530956 2.540091 2.954398 8 H 2.928076 3.057717 2.170686 2.853550 3.370535 9 H 3.396344 2.468699 2.171188 3.485121 3.938428 10 C 2.526435 2.136438 3.956270 4.429531 3.884348 11 H 2.730082 2.446512 4.738401 5.024804 4.171378 12 H 2.928787 3.058877 4.299325 4.642051 4.204800 13 H 3.420065 2.473976 4.245770 5.032478 4.686594 14 H 1.089379 2.453649 3.976721 3.507455 2.177016 15 H 2.093924 3.718955 3.515440 2.226292 1.094276 16 H 1.975106 2.751072 2.961926 2.198326 1.114932 17 H 3.413691 4.108795 2.171644 1.090052 2.150648 18 H 2.970104 4.043794 2.164303 1.093027 2.137543 19 H 3.906172 3.805806 1.091561 2.155258 3.477345 20 H 3.231787 2.670716 1.094571 2.162270 2.876503 6 7 8 9 10 6 C 0.000000 7 C 1.539644 0.000000 8 H 2.135197 1.093924 0.000000 9 H 2.150451 1.090376 1.753890 0.000000 10 C 1.530822 2.605748 2.809217 2.821356 0.000000 11 H 2.181029 3.540981 3.820472 3.794128 1.090363 12 H 2.162687 2.899799 2.671047 3.228437 1.090637 13 H 2.155637 2.818519 3.104321 2.596382 1.089209 14 H 2.172643 3.492743 3.814209 4.298943 2.702911 15 H 3.410834 3.908717 4.130988 4.941205 4.562330 16 H 2.972217 3.519181 4.174655 4.338207 4.324730 17 H 3.958747 3.484525 3.860680 4.313059 5.447939 18 H 3.421434 2.858780 2.740973 3.858178 4.676665 19 H 3.490354 2.153019 2.457412 2.522576 4.749096 20 H 2.879727 2.159761 3.065600 2.456073 4.296108 11 12 13 14 15 11 H 0.000000 12 H 1.772594 0.000000 13 H 1.769512 1.767478 0.000000 14 H 2.483613 3.062532 3.702483 0.000000 15 H 4.716801 4.732222 5.480595 2.389879 0.000000 16 H 4.455322 4.864186 5.033553 2.498343 1.716238 17 H 5.989045 5.718537 6.015853 4.307186 2.613703 18 H 5.338220 4.632087 5.338412 3.852676 2.460174 19 H 5.633309 4.961008 4.921054 4.993574 4.337859 20 H 4.958709 4.865191 4.463385 4.259042 3.915446 16 17 18 19 20 16 H 0.000000 17 H 2.429107 0.000000 18 H 3.061169 1.752818 0.000000 19 H 3.944868 2.534747 2.443592 0.000000 20 H 2.871995 2.453763 3.061277 1.752507 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3563140 2.1964892 1.5813030 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.1384890036 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.036263 0.395449 -0.598132 2 H 2 1.4430 1.100 -1.073667 0.306627 1.257212 3 C 3 1.9255 1.100 1.627921 0.327891 0.515485 4 C 4 1.9255 1.100 1.415324 0.982536 -0.851748 5 C 5 1.9255 1.100 -0.056248 1.329076 -1.107073 6 C 6 1.9255 1.100 -0.796757 -0.492755 0.505008 7 C 7 1.9255 1.100 0.681054 -0.853506 0.742573 8 H 8 1.4430 1.100 0.925185 -1.675502 0.063316 9 H 9 1.4430 1.100 0.783808 -1.240905 1.756616 10 C 10 1.9255 1.100 -1.808114 -1.623504 0.709902 11 H 11 1.4430 1.100 -2.833424 -1.265703 0.611882 12 H 12 1.4430 1.100 -1.640735 -2.412277 -0.024474 13 H 13 1.4430 1.100 -1.683077 -2.048981 1.704745 14 H 14 1.4430 1.100 -2.051182 0.465721 -0.987681 15 H 15 1.4430 1.100 -0.291628 1.599499 -2.140953 16 H 16 1.4430 1.100 -0.356426 2.249336 -0.553821 17 H 17 1.4430 1.100 2.013866 1.888863 -0.944120 18 H 18 1.4430 1.100 1.741513 0.305844 -1.645722 19 H 19 1.4430 1.100 2.660027 -0.018353 0.595342 20 H 20 1.4430 1.100 1.485232 1.069661 1.307635 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.40D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000065 0.000091 -0.000067 Rot= 1.000000 0.000105 0.000055 -0.000015 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5863212. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 818. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1300 71. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 405. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-14 for 976 965. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -274.435068165 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.77986606D+02 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 -0.000820822 0.002397833 0.002724467 2 1 -0.000124674 -0.000006002 -0.000157483 3 6 -0.000487517 0.000567651 0.000434886 4 6 0.000083029 -0.000615298 -0.000341006 5 6 0.000410381 -0.000578510 -0.000966753 6 6 0.000613235 -0.001148178 -0.001091914 7 6 0.000034734 0.000008587 0.000331287 8 1 0.000109219 -0.000019102 0.000092158 9 1 -0.000032804 0.000049761 0.000053026 10 6 0.000271799 -0.000860778 -0.000875713 11 1 0.000033145 -0.000096297 -0.000224513 12 1 0.000127716 -0.000114291 -0.000002483 13 1 -0.000064835 0.000010890 -0.000031031 14 1 -0.000153389 0.000722286 0.000831831 15 1 -0.000012749 -0.000596570 -0.000193975 16 1 0.000105147 0.000245997 -0.000708375 17 1 0.000018937 -0.000061096 -0.000056919 18 1 0.000075656 -0.000113750 0.000057055 19 1 -0.000028498 0.000123481 0.000145990 20 1 -0.000157709 0.000083386 -0.000020536 ------------------------------------------------------------------- Cartesian Forces: Max 0.002724467 RMS 0.000626897 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000106( 1) 3 C 1 -0.001254( 2) 2 0.006133( 20) 4 C 3 0.001989( 3) 2 -0.001468( 21) 1 -0.001973( 38) 0 5 C 1 0.000138( 4) 4 0.004185( 22) 3 -0.006776( 39) 0 6 C 1 -0.000891( 5) 5 -0.001144( 23) 4 -0.013064( 40) 0 7 C 3 -0.000028( 6) 4 0.002644( 24) 6 -0.000885( 41) 0 8 H 7 -0.000025( 7) 3 -0.000068( 25) 6 0.000266( 42) 0 9 H 7 0.000136( 8) 3 -0.000131( 26) 6 0.000437( 43) 0 10 C 6 0.000431( 9) 1 -0.001839( 27) 2 0.003827( 44) 0 11 H 10 -0.000048( 10) 6 0.000093( 28) 9 0.000789( 45) 0 12 H 10 0.000101( 11) 6 -0.000069( 29) 11 0.000259( 46) 0 13 H 10 -0.000041( 12) 6 0.000095( 30) 11 0.000074( 47) 0 14 H 1 -0.000571( 13) 5 0.000126( 31) 6 -0.001726( 48) 0 15 H 5 -0.000021( 14) 1 -0.000862( 32) 4 -0.000888( 49) 0 16 H 5 -0.000291( 15) 1 0.001107( 33) 4 -0.000917( 50) 0 17 H 4 -0.000035( 16) 3 0.000076( 34) 5 0.000132( 51) 0 18 H 4 0.000047( 17) 3 -0.000282( 35) 5 -0.000062( 52) 0 19 H 3 -0.000061( 18) 4 0.000200( 36) 7 0.000305( 53) 0 20 H 3 0.000058( 19) 4 -0.000214( 37) 7 0.000262( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.013063754 RMS 0.002433611 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 100 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 1.73991 # OF POINTS ALONG THE PATH = 82 # 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 -1.037277 0.398757 -0.594281 2 1 0 -1.075705 0.306581 1.254636 3 6 0 1.627221 0.328693 0.516091 4 6 0 1.415418 0.981634 -0.852244 5 6 0 -0.055648 1.328256 -1.108374 6 6 0 -0.795895 -0.494349 0.503506 7 6 0 0.681103 -0.853489 0.743041 8 1 0 0.926983 -1.675831 0.064792 9 1 0 0.783293 -1.240094 1.757484 10 6 0 -1.807722 -1.624699 0.708662 11 1 0 -2.832908 -1.267336 0.608054 12 1 0 -1.638530 -2.414187 -0.024527 13 1 0 -1.684184 -2.048793 1.704252 14 1 0 -2.055015 0.477606 -0.974605 15 1 0 -0.291983 1.589735 -2.144719 16 1 0 -0.354835 2.254373 -0.565097 17 1 0 2.014260 1.887738 -0.945174 18 1 0 1.742653 0.303796 -1.644802 19 1 0 2.659569 -0.016270 0.597815 20 1 0 1.482543 1.071107 1.307304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.851612 0.000000 3 C 2.887452 2.802096 0.000000 4 C 2.534167 3.331716 1.530860 0.000000 5 C 1.446325 2.769142 2.543630 1.532900 0.000000 6 C 1.435632 1.133128 2.559111 2.984374 2.543228 7 C 2.511848 2.166533 1.531078 2.540045 2.954750 8 H 2.931997 3.058831 2.170742 2.853356 3.371412 9 H 3.395748 2.470006 2.171258 3.485159 3.938702 10 C 2.526978 2.136301 3.956218 4.429225 3.884756 11 H 2.728693 2.446027 4.737986 5.023804 4.170898 12 H 2.932368 3.058695 4.298929 4.641478 4.205487 13 H 3.419392 2.473901 4.246124 5.032563 4.686944 14 H 1.089337 2.440863 3.975325 3.508977 2.176917 15 H 2.092307 3.717031 3.514752 2.226095 1.094641 16 H 1.977344 2.761335 2.967449 2.199117 1.114610 17 H 3.413512 4.109392 2.171569 1.090079 2.150389 18 H 2.973318 4.043499 2.164116 1.093020 2.138026 19 H 3.906406 3.806300 1.091523 2.155550 3.477245 20 H 3.227626 2.670562 1.094590 2.162443 2.875353 6 7 8 9 10 6 C 0.000000 7 C 1.538792 0.000000 8 H 2.134638 1.093950 0.000000 9 H 2.149984 1.090413 1.753773 0.000000 10 C 1.530874 2.605801 2.809946 2.821579 0.000000 11 H 2.181251 3.540870 3.820835 3.794580 1.090337 12 H 2.162089 2.899248 2.671144 3.227892 1.090634 13 H 2.155723 2.819088 3.105660 2.597166 1.089182 14 H 2.171380 3.494061 3.822296 4.297766 2.704483 15 H 3.407408 3.905816 4.126953 4.938758 4.557613 16 H 2.981932 3.527492 4.181665 4.347529 4.333652 17 H 3.958533 3.484495 3.860210 4.313116 5.447929 18 H 3.420013 2.857970 2.739882 3.857397 4.675794 19 H 3.489655 2.153220 2.457664 2.522496 4.749318 20 H 2.878893 2.159807 3.065640 2.456269 4.295531 11 12 13 14 15 11 H 0.000000 12 H 1.772559 0.000000 13 H 1.769715 1.767561 0.000000 14 H 2.480876 3.072227 3.700875 0.000000 15 H 4.711360 4.726499 5.476466 2.390456 0.000000 16 H 4.463133 4.871914 5.043247 2.493032 1.714905 17 H 5.988492 5.718131 6.016163 4.306778 2.616577 18 H 5.336625 4.630888 5.337981 3.860266 2.458312 19 H 5.633167 4.960945 4.921742 4.994369 4.337327 20 H 4.957860 4.864375 4.463127 4.251314 3.915914 16 17 18 19 20 16 H 0.000000 17 H 2.427239 0.000000 18 H 3.061040 1.752746 0.000000 19 H 3.949027 2.534262 2.443871 0.000000 20 H 2.877840 2.454234 3.061266 1.752471 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3555817 2.1965399 1.5813105 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.1436146089 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.037277 0.398757 -0.594281 2 H 2 1.4430 1.100 -1.075705 0.306581 1.254636 3 C 3 1.9255 1.100 1.627221 0.328693 0.516091 4 C 4 1.9255 1.100 1.415418 0.981634 -0.852244 5 C 5 1.9255 1.100 -0.055648 1.328256 -1.108374 6 C 6 1.9255 1.100 -0.795895 -0.494349 0.503506 7 C 7 1.9255 1.100 0.681103 -0.853489 0.743041 8 H 8 1.4430 1.100 0.926983 -1.675831 0.064792 9 H 9 1.4430 1.100 0.783293 -1.240094 1.757484 10 C 10 1.9255 1.100 -1.807722 -1.624699 0.708662 11 H 11 1.4430 1.100 -2.832908 -1.267336 0.608054 12 H 12 1.4430 1.100 -1.638530 -2.414187 -0.024527 13 H 13 1.4430 1.100 -1.684184 -2.048793 1.704252 14 H 14 1.4430 1.100 -2.055015 0.477606 -0.974605 15 H 15 1.4430 1.100 -0.291983 1.589735 -2.144719 16 H 16 1.4430 1.100 -0.354835 2.254373 -0.565097 17 H 17 1.4430 1.100 2.014260 1.887738 -0.945174 18 H 18 1.4430 1.100 1.742653 0.303796 -1.644802 19 H 19 1.4430 1.100 2.659569 -0.016270 0.597815 20 H 20 1.4430 1.100 1.482543 1.071107 1.307304 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.39D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000056 0.000075 -0.000080 Rot= 1.000000 0.000111 0.000059 -0.000017 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5905227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1403. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1375 943. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1403. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 991 966. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -274.435196654 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.78613722D+02 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 -0.000731039 0.002269518 0.002614817 2 1 -0.000111059 -0.000002066 -0.000147949 3 6 -0.000495360 0.000561402 0.000415363 4 6 0.000063233 -0.000657506 -0.000354241 5 6 0.000351771 -0.000446165 -0.000856086 6 6 0.000566503 -0.001077648 -0.001024641 7 6 0.000044533 0.000008319 0.000309989 8 1 0.000104271 -0.000016419 0.000085402 9 1 -0.000031890 0.000045403 0.000049304 10 6 0.000277300 -0.000818225 -0.000859156 11 1 0.000032884 -0.000095248 -0.000222528 12 1 0.000131402 -0.000108264 -0.000001809 13 1 -0.000066439 0.000011180 -0.000031176 14 1 -0.000131705 0.000659410 0.000772970 15 1 -0.000016545 -0.000583550 -0.000171183 16 1 0.000117325 0.000238370 -0.000686278 17 1 0.000024384 -0.000070840 -0.000067143 18 1 0.000057208 -0.000123984 0.000055026 19 1 -0.000029570 0.000122634 0.000143262 20 1 -0.000157207 0.000083679 -0.000023942 ------------------------------------------------------------------- Cartesian Forces: Max 0.002614817 RMS 0.000594446 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000133( 1) 3 C 1 -0.001307( 2) 2 0.005979( 20) 4 C 3 0.001919( 3) 2 -0.001578( 21) 1 -0.001953( 38) 0 5 C 1 0.000183( 4) 4 0.004319( 22) 3 -0.006677( 39) 0 6 C 1 -0.000877( 5) 5 -0.001182( 23) 4 -0.012519( 40) 0 7 C 3 -0.000035( 6) 4 0.002526( 24) 6 -0.000819( 41) 0 8 H 7 -0.000024( 7) 3 -0.000069( 25) 6 0.000249( 42) 0 9 H 7 0.000134( 8) 3 -0.000124( 26) 6 0.000427( 43) 0 10 C 6 0.000391( 9) 1 -0.001820( 27) 2 0.003744( 44) 0 11 H 10 -0.000048( 10) 6 0.000092( 28) 9 0.000788( 45) 0 12 H 10 0.000097( 11) 6 -0.000081( 29) 11 0.000259( 46) 0 13 H 10 -0.000042( 12) 6 0.000097( 30) 11 0.000076( 47) 0 14 H 1 -0.000535( 13) 5 0.000127( 31) 6 -0.001578( 48) 0 15 H 5 -0.000037( 14) 1 -0.000846( 32) 4 -0.000850( 49) 0 16 H 5 -0.000284( 15) 1 0.001095( 33) 4 -0.000866( 50) 0 17 H 4 -0.000039( 16) 3 0.000088( 34) 5 0.000157( 51) 0 18 H 4 0.000050( 17) 3 -0.000285( 35) 5 -0.000021( 52) 0 19 H 3 -0.000062( 18) 4 0.000196( 36) 7 0.000301( 53) 0 20 H 3 0.000055( 19) 4 -0.000219( 37) 7 0.000261( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.012518558 RMS 0.002364012 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 100 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 1.80436 # OF POINTS ALONG THE PATH = 83 # 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 -1.038228 0.402056 -0.590389 2 1 0 -1.077623 0.306600 1.252075 3 6 0 1.626472 0.329530 0.516700 4 6 0 1.415488 0.980621 -0.852786 5 6 0 -0.055097 1.327575 -1.109578 6 6 0 -0.795053 -0.495930 0.502016 7 6 0 0.681169 -0.853471 0.743505 8 1 0 0.928798 -1.676130 0.066239 9 1 0 0.782764 -1.239309 1.758337 10 6 0 -1.807303 -1.625896 0.707379 11 1 0 -2.832368 -1.269032 0.604058 12 1 0 -1.636156 -2.416105 -0.024579 13 1 0 -1.685371 -2.048591 1.703733 14 1 0 -2.058556 0.489066 -0.961765 15 1 0 -0.292435 1.579698 -2.148401 16 1 0 -0.352970 2.259599 -0.576558 17 1 0 2.014769 1.886387 -0.946463 18 1 0 1.743535 0.301462 -1.643862 19 1 0 2.659074 -0.014091 0.600373 20 1 0 1.479719 1.072640 1.306903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.845355 0.000000 3 C 2.886439 2.802398 0.000000 4 C 2.534622 3.331718 1.530989 0.000000 5 C 1.446613 2.768638 2.543334 1.532624 0.000000 6 C 1.434873 1.134235 2.558395 2.983653 2.543608 7 C 2.512358 2.167432 1.531186 2.539934 2.955159 8 H 2.935849 3.059927 2.170792 2.853034 3.372364 9 H 3.395086 2.471271 2.171350 3.485168 3.939016 10 C 2.527503 2.136275 3.956117 4.428818 3.885171 11 H 2.727302 2.445745 4.737540 5.022710 4.170390 12 H 2.935931 3.058582 4.298399 4.640712 4.206199 13 H 3.418693 2.473920 4.246506 5.032618 4.687324 14 H 1.089293 2.428293 3.973756 3.510339 2.176877 15 H 2.090562 3.714907 3.513956 2.225873 1.095011 16 H 1.979958 2.771863 2.972973 2.199893 1.114230 17 H 3.413329 4.110011 2.171503 1.090103 2.150168 18 H 2.976261 4.042946 2.163913 1.093012 2.138561 19 H 3.906550 3.806634 1.091487 2.155837 3.477172 20 H 3.223268 2.670173 1.094610 2.162603 2.874027 6 7 8 9 10 6 C 0.000000 7 C 1.537981 0.000000 8 H 2.134113 1.093973 0.000000 9 H 2.149526 1.090449 1.753664 0.000000 10 C 1.530898 2.605847 2.810665 2.821774 0.000000 11 H 2.181456 3.540774 3.821171 3.795053 1.090315 12 H 2.161441 2.898581 2.671105 3.227199 1.090635 13 H 2.155817 2.819727 3.107088 2.598002 1.089155 14 H 2.170094 3.495203 3.830033 4.296433 2.705963 15 H 3.403758 3.902734 4.122677 4.936138 4.552597 16 H 2.991939 3.535988 4.188805 4.357062 4.342885 17 H 3.958362 3.484437 3.859589 4.313208 5.447896 18 H 3.418342 2.856924 2.738451 3.856426 4.674559 19 H 3.488959 2.153405 2.457952 2.522416 4.749515 20 H 2.877993 2.159862 3.065698 2.456552 4.294886 11 12 13 14 15 11 H 0.000000 12 H 1.772536 0.000000 13 H 1.769915 1.767640 0.000000 14 H 2.478204 3.081680 3.699168 0.000000 15 H 4.705587 4.720450 5.472083 2.390976 0.000000 16 H 4.471297 4.879903 5.053268 2.488412 1.713657 17 H 5.987948 5.717566 6.016530 4.306358 2.619524 18 H 5.334650 4.629207 5.337279 3.867344 2.456344 19 H 5.633012 4.960770 4.922479 4.994945 4.336742 20 H 4.956966 4.863421 4.462887 4.243442 3.916218 16 17 18 19 20 16 H 0.000000 17 H 2.425347 0.000000 18 H 3.060845 1.752689 0.000000 19 H 3.953131 2.533702 2.444254 0.000000 20 H 2.883582 2.454816 3.061263 1.752440 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3548565 2.1966232 1.5813709 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.1502494905 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.038228 0.402056 -0.590389 2 H 2 1.4430 1.100 -1.077623 0.306600 1.252075 3 C 3 1.9255 1.100 1.626472 0.329530 0.516700 4 C 4 1.9255 1.100 1.415488 0.980621 -0.852786 5 C 5 1.9255 1.100 -0.055097 1.327575 -1.109578 6 C 6 1.9255 1.100 -0.795053 -0.495930 0.502016 7 C 7 1.9255 1.100 0.681169 -0.853471 0.743505 8 H 8 1.4430 1.100 0.928798 -1.676130 0.066239 9 H 9 1.4430 1.100 0.782764 -1.239309 1.758337 10 C 10 1.9255 1.100 -1.807303 -1.625896 0.707379 11 H 11 1.4430 1.100 -2.832368 -1.269032 0.604058 12 H 12 1.4430 1.100 -1.636156 -2.416105 -0.024579 13 H 13 1.4430 1.100 -1.685371 -2.048591 1.703733 14 H 14 1.4430 1.100 -2.058556 0.489066 -0.961765 15 H 15 1.4430 1.100 -0.292435 1.579698 -2.148401 16 H 16 1.4430 1.100 -0.352970 2.259599 -0.576558 17 H 17 1.4430 1.100 2.014769 1.886387 -0.946463 18 H 18 1.4430 1.100 1.743535 0.301462 -1.643862 19 H 19 1.4430 1.100 2.659074 -0.014091 0.600373 20 H 20 1.4430 1.100 1.479719 1.072640 1.306903 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.39D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000049 0.000060 -0.000093 Rot= 1.000000 0.000117 0.000062 -0.000018 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5896812. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 1376. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1399 893. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 1376. Iteration 1 A^-1*A deviation from orthogonality is 6.60D-15 for 978 967. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -274.435318295 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.79050719D+02 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 -0.000648785 0.002143562 0.002502425 2 1 -0.000098924 0.000000360 -0.000139019 3 6 -0.000497457 0.000553158 0.000394718 4 6 0.000042586 -0.000691713 -0.000364101 5 6 0.000301122 -0.000325269 -0.000751845 6 6 0.000524991 -0.001012123 -0.000962040 7 6 0.000053209 0.000009656 0.000291925 8 1 0.000099550 -0.000013904 0.000079344 9 1 -0.000030678 0.000041570 0.000046026 10 6 0.000279267 -0.000773040 -0.000837366 11 1 0.000033086 -0.000093092 -0.000217425 12 1 0.000132410 -0.000102272 -0.000001175 13 1 -0.000066892 0.000011438 -0.000031169 14 1 -0.000112459 0.000599243 0.000711743 15 1 -0.000019413 -0.000568221 -0.000148843 16 1 0.000125210 0.000228575 -0.000662861 17 1 0.000029473 -0.000079878 -0.000076446 18 1 0.000039354 -0.000132835 0.000052939 19 1 -0.000030315 0.000121206 0.000139755 20 1 -0.000155336 0.000083580 -0.000026586 ------------------------------------------------------------------- Cartesian Forces: Max 0.002502425 RMS 0.000563119 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000158( 1) 3 C 1 -0.001345( 2) 2 0.005788( 20) 4 C 3 0.001839( 3) 2 -0.001677( 21) 1 -0.001947( 38) 0 5 C 1 0.000223( 4) 4 0.004392( 22) 3 -0.006538( 39) 0 6 C 1 -0.000858( 5) 5 -0.001199( 23) 4 -0.011939( 40) 0 7 C 3 -0.000042( 6) 4 0.002411( 24) 6 -0.000756( 41) 0 8 H 7 -0.000022( 7) 3 -0.000070( 25) 6 0.000234( 42) 0 9 H 7 0.000131( 8) 3 -0.000118( 26) 6 0.000414( 43) 0 10 C 6 0.000352( 9) 1 -0.001785( 27) 2 0.003633( 44) 0 11 H 10 -0.000048( 10) 6 0.000089( 28) 9 0.000775( 45) 0 12 H 10 0.000092( 11) 6 -0.000089( 29) 11 0.000256( 46) 0 13 H 10 -0.000042( 12) 6 0.000098( 30) 11 0.000077( 47) 0 14 H 1 -0.000498( 13) 5 0.000123( 31) 6 -0.001434( 48) 0 15 H 5 -0.000052( 14) 1 -0.000825( 32) 4 -0.000811( 49) 0 16 H 5 -0.000278( 15) 1 0.001073( 33) 4 -0.000819( 50) 0 17 H 4 -0.000042( 16) 3 0.000099( 34) 5 0.000181( 51) 0 18 H 4 0.000053( 17) 3 -0.000285( 35) 5 0.000017( 52) 0 19 H 3 -0.000062( 18) 4 0.000191( 36) 7 0.000295( 53) 0 20 H 3 0.000053( 19) 4 -0.000221( 37) 7 0.000257( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011938585 RMS 0.002284894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 100 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 1.86881 # OF POINTS ALONG THE PATH = 84 # 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 -1.039119 0.405348 -0.586459 2 1 0 -1.079433 0.306666 1.249532 3 6 0 1.625679 0.330401 0.517312 4 6 0 1.415529 0.979501 -0.853372 5 6 0 -0.054591 1.327032 -1.110686 6 6 0 -0.794227 -0.497501 0.500535 7 6 0 0.681254 -0.853449 0.743968 8 1 0 0.930634 -1.676401 0.067664 9 1 0 0.782224 -1.238546 1.759183 10 6 0 -1.806857 -1.627092 0.706060 11 1 0 -2.831804 -1.270774 0.599937 12 1 0 -1.633646 -2.418026 -0.024633 13 1 0 -1.686622 -2.048379 1.703187 14 1 0 -2.061806 0.500087 -0.949226 15 1 0 -0.292976 1.569397 -2.151986 16 1 0 -0.350869 2.264998 -0.588203 17 1 0 2.015403 1.884802 -0.947997 18 1 0 1.744142 0.298836 -1.642904 19 1 0 2.658545 -0.011818 0.603010 20 1 0 1.476773 1.074261 1.306434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.839082 0.000000 3 C 2.885321 2.802559 0.000000 4 C 2.534994 3.331628 1.531100 0.000000 5 C 1.446932 2.768045 2.543021 1.532397 0.000000 6 C 1.434107 1.135351 2.557665 2.982888 2.544015 7 C 2.512825 2.168289 1.531279 2.539756 2.955623 8 H 2.939640 3.061002 2.170835 2.852586 3.373394 9 H 3.394365 2.472486 2.171464 3.485147 3.939365 10 C 2.528011 2.136335 3.955972 4.428310 3.885596 11 H 2.725919 2.445627 4.737061 5.021522 4.169861 12 H 2.939481 3.058528 4.297762 4.639770 4.206945 13 H 3.417969 2.474009 4.246909 5.032633 4.687729 14 H 1.089249 2.415990 3.972036 3.511536 2.176883 15 H 2.088687 3.712590 3.513046 2.225615 1.095387 16 H 1.982924 2.782649 2.978518 2.200677 1.113799 17 H 3.413151 4.110675 2.171445 1.090124 2.149988 18 H 2.978921 4.042131 2.163692 1.093002 2.139132 19 H 3.906607 3.806822 1.091453 2.156119 3.477122 20 H 3.218726 2.669574 1.094629 2.162751 2.872531 6 7 8 9 10 6 C 0.000000 7 C 1.537206 0.000000 8 H 2.133619 1.093996 0.000000 9 H 2.149079 1.090484 1.753562 0.000000 10 C 1.530894 2.605889 2.811377 2.821946 0.000000 11 H 2.181639 3.540689 3.821491 3.795535 1.090294 12 H 2.160750 2.897828 2.670966 3.226391 1.090638 13 H 2.155914 2.820424 3.108590 2.598878 1.089129 14 H 2.168812 3.496190 3.837429 4.294977 2.707372 15 H 3.399880 3.899468 4.118163 4.933339 4.547285 16 H 3.002218 3.544668 4.196074 4.366799 4.352400 17 H 3.958236 3.484353 3.858815 4.313334 5.447841 18 H 3.416402 2.855635 2.736676 3.855259 4.672947 19 H 3.488269 2.153576 2.458273 2.522336 4.749689 20 H 2.877038 2.159927 3.065771 2.456919 4.294180 11 12 13 14 15 11 H 0.000000 12 H 1.772529 0.000000 13 H 1.770105 1.767712 0.000000 14 H 2.475632 3.090886 3.697396 0.000000 15 H 4.699499 4.714081 5.467441 2.391404 0.000000 16 H 4.479776 4.888132 5.063588 2.484462 1.712492 17 H 5.987417 5.716859 6.016949 4.305933 2.622533 18 H 5.332288 4.627050 5.336280 3.873878 2.454249 19 H 5.632842 4.960511 4.923255 4.995317 4.336094 20 H 4.956022 4.862356 4.462663 4.235471 3.916355 16 17 18 19 20 16 H 0.000000 17 H 2.423478 0.000000 18 H 3.060598 1.752646 0.000000 19 H 3.957202 2.533065 2.444742 0.000000 20 H 2.889252 2.455516 3.061269 1.752415 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3541342 2.1967401 1.5814823 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.1583733916 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.039119 0.405348 -0.586459 2 H 2 1.4430 1.100 -1.079433 0.306666 1.249532 3 C 3 1.9255 1.100 1.625679 0.330401 0.517312 4 C 4 1.9255 1.100 1.415529 0.979501 -0.853372 5 C 5 1.9255 1.100 -0.054591 1.327032 -1.110686 6 C 6 1.9255 1.100 -0.794227 -0.497501 0.500535 7 C 7 1.9255 1.100 0.681254 -0.853449 0.743968 8 H 8 1.4430 1.100 0.930634 -1.676401 0.067664 9 H 9 1.4430 1.100 0.782224 -1.238546 1.759183 10 C 10 1.9255 1.100 -1.806857 -1.627092 0.706060 11 H 11 1.4430 1.100 -2.831804 -1.270774 0.599937 12 H 12 1.4430 1.100 -1.633646 -2.418026 -0.024633 13 H 13 1.4430 1.100 -1.686622 -2.048379 1.703187 14 H 14 1.4430 1.100 -2.061806 0.500087 -0.949226 15 H 15 1.4430 1.100 -0.292976 1.569397 -2.151986 16 H 16 1.4430 1.100 -0.350869 2.264998 -0.588203 17 H 17 1.4430 1.100 2.015403 1.884802 -0.947997 18 H 18 1.4430 1.100 1.744142 0.298836 -1.642904 19 H 19 1.4430 1.100 2.658545 -0.011818 0.603010 20 H 20 1.4430 1.100 1.476773 1.074261 1.306434 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.38D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000043 0.000046 -0.000106 Rot= 1.000000 0.000125 0.000065 -0.000020 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5930508. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1381. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1106 798. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1381. Iteration 1 A^-1*A deviation from orthogonality is 4.77D-15 for 979 967. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -274.435433114 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.79294743D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=653394279. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 8.78D-02 9.69D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 4.86D-03 1.02D-02. 57 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 4.71D-05 1.18D-03. 57 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 1.52D-07 4.68D-05. 57 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 2.27D-10 1.23D-06. 32 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 2.88D-13 6.53D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 3.06D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 319 with 63 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 -0.000571901 0.002018738 0.002384672 2 1 -0.000087848 0.000001654 -0.000129607 3 6 -0.000494092 0.000543059 0.000373860 4 6 0.000022459 -0.000717048 -0.000369406 5 6 0.000255968 -0.000217631 -0.000655526 6 6 0.000486335 -0.000949810 -0.000903752 7 6 0.000061079 0.000012597 0.000276601 8 1 0.000094951 -0.000011598 0.000073966 9 1 -0.000029382 0.000038348 0.000043132 10 6 0.000278300 -0.000727041 -0.000810161 11 1 0.000033301 -0.000089806 -0.000209604 12 1 0.000130678 -0.000096117 -0.000000791 13 1 -0.000065868 0.000011320 -0.000031039 14 1 -0.000096377 0.000541612 0.000647782 15 1 -0.000021036 -0.000549929 -0.000125788 16 1 0.000129872 0.000217594 -0.000637384 17 1 0.000034073 -0.000087930 -0.000084571 18 1 0.000022342 -0.000139975 0.000050938 19 1 -0.000030711 0.000119074 0.000135411 20 1 -0.000152143 0.000082889 -0.000028737 ------------------------------------------------------------------- Cartesian Forces: Max 0.002384672 RMS 0.000532329 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000182( 1) 3 C 1 -0.001365( 2) 2 0.005559( 20) 4 C 3 0.001749( 3) 2 -0.001763( 21) 1 -0.001942( 38) 0 5 C 1 0.000257( 4) 4 0.004409( 22) 3 -0.006366( 39) 0 6 C 1 -0.000833( 5) 5 -0.001198( 23) 4 -0.011327( 40) 0 7 C 3 -0.000050( 6) 4 0.002298( 24) 6 -0.000696( 41) 0 8 H 7 -0.000021( 7) 3 -0.000070( 25) 6 0.000220( 42) 0 9 H 7 0.000126( 8) 3 -0.000111( 26) 6 0.000397( 43) 0 10 C 6 0.000315( 9) 1 -0.001733( 27) 2 0.003498( 44) 0 11 H 10 -0.000047( 10) 6 0.000085( 28) 9 0.000751( 45) 0 12 H 10 0.000087( 11) 6 -0.000093( 29) 11 0.000249( 46) 0 13 H 10 -0.000041( 12) 6 0.000096( 30) 11 0.000076( 47) 0 14 H 1 -0.000457( 13) 5 0.000114( 31) 6 -0.001295( 48) 0 15 H 5 -0.000067( 14) 1 -0.000799( 32) 4 -0.000769( 49) 0 16 H 5 -0.000271( 15) 1 0.001043( 33) 4 -0.000773( 50) 0 17 H 4 -0.000046( 16) 3 0.000109( 34) 5 0.000202( 51) 0 18 H 4 0.000054( 17) 3 -0.000284( 35) 5 0.000053( 52) 0 19 H 3 -0.000062( 18) 4 0.000184( 36) 7 0.000288( 53) 0 20 H 3 0.000051( 19) 4 -0.000222( 37) 7 0.000251( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011326763 RMS 0.002196253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 100 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 1.93326 # OF POINTS ALONG THE PATH = 85 # 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 -1.039951 0.408639 -0.582492 2 1 0 -1.081129 0.306757 1.247017 3 6 0 1.624846 0.331309 0.517927 4 6 0 1.415542 0.978275 -0.853997 5 6 0 -0.054131 1.326630 -1.111691 6 6 0 -0.793420 -0.499066 0.499051 7 6 0 0.681358 -0.853420 0.744432 8 1 0 0.932499 -1.676641 0.069078 9 1 0 0.781664 -1.237794 1.760025 10 6 0 -1.806386 -1.628285 0.704708 11 1 0 -2.831210 -1.272539 0.595754 12 1 0 -1.631044 -2.419943 -0.024696 13 1 0 -1.687907 -2.048168 1.702608 14 1 0 -2.064720 0.510624 -0.937094 15 1 0 -0.293602 1.558781 -2.155409 16 1 0 -0.348548 2.270512 -0.600093 17 1 0 2.016163 1.882977 -0.949776 18 1 0 1.744454 0.295917 -1.641926 19 1 0 2.657979 -0.009457 0.605712 20 1 0 1.473722 1.075967 1.305896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.832807 0.000000 3 C 2.884102 2.802583 0.000000 4 C 2.535280 3.331450 1.531192 0.000000 5 C 1.447274 2.767376 2.542692 1.532219 0.000000 6 C 1.433333 1.136477 2.556930 2.982078 2.544446 7 C 2.513251 2.169093 1.531358 2.539509 2.956139 8 H 2.943382 3.062043 2.170869 2.852012 3.374506 9 H 3.393584 2.473623 2.171600 3.485093 3.939743 10 C 2.528511 2.136465 3.955787 4.427701 3.886030 11 H 2.724561 2.445630 4.736541 5.020243 4.169319 12 H 2.943026 3.058521 4.297051 4.638675 4.207734 13 H 3.417226 2.474150 4.247319 5.032592 4.688152 14 H 1.089171 2.404029 3.970156 3.512524 2.176883 15 H 2.086607 3.710022 3.511959 2.225272 1.095714 16 H 1.986182 2.793712 2.984085 2.201445 1.113250 17 H 3.412976 4.111397 2.171394 1.090140 2.149850 18 H 2.981278 4.041043 2.163452 1.092990 2.139726 19 H 3.906575 3.806861 1.091418 2.156389 3.477089 20 H 3.214014 2.668785 1.094646 2.162884 2.870869 6 7 8 9 10 6 C 0.000000 7 C 1.536474 0.000000 8 H 2.133157 1.094015 0.000000 9 H 2.148643 1.090519 1.753465 0.000000 10 C 1.530859 2.605929 2.812092 2.822088 0.000000 11 H 2.181788 3.540608 3.821805 3.795997 1.090271 12 H 2.160021 2.897025 2.670776 3.225502 1.090641 13 H 2.156008 2.821160 3.110142 2.599767 1.089102 14 H 2.167531 3.497012 3.844455 4.293404 2.708723 15 H 3.395690 3.895939 4.113347 4.930279 4.541605 16 H 3.012739 3.553507 4.203438 4.376728 4.362158 17 H 3.958155 3.484238 3.857884 4.313493 5.447767 18 H 3.414174 2.854095 2.734555 3.853895 4.670943 19 H 3.487586 2.153729 2.458609 2.522263 4.749839 20 H 2.876049 2.160004 3.065859 2.457370 4.293427 11 12 13 14 15 11 H 0.000000 12 H 1.772538 0.000000 13 H 1.770273 1.767774 0.000000 14 H 2.473216 3.099801 3.695596 0.000000 15 H 4.693051 4.707328 5.462459 2.391607 0.000000 16 H 4.488527 4.896555 5.074181 2.481134 1.711312 17 H 5.986900 5.716031 6.017407 4.305476 2.625580 18 H 5.329537 4.624426 5.334955 3.879780 2.451971 19 H 5.632644 4.960199 4.924049 4.995460 4.335319 20 H 4.955020 4.861217 4.462454 4.227433 3.916271 16 17 18 19 20 16 H 0.000000 17 H 2.421636 0.000000 18 H 3.060245 1.752614 0.000000 19 H 3.961242 2.532346 2.445334 0.000000 20 H 2.894892 2.456331 3.061278 1.752389 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3534327 2.1968959 1.5816457 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.1688859182 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.039951 0.408639 -0.582492 2 H 2 1.4430 1.100 -1.081129 0.306757 1.247017 3 C 3 1.9255 1.100 1.624846 0.331309 0.517927 4 C 4 1.9255 1.100 1.415542 0.978275 -0.853997 5 C 5 1.9255 1.100 -0.054131 1.326630 -1.111691 6 C 6 1.9255 1.100 -0.793420 -0.499066 0.499051 7 C 7 1.9255 1.100 0.681358 -0.853420 0.744432 8 H 8 1.4430 1.100 0.932499 -1.676641 0.069078 9 H 9 1.4430 1.100 0.781664 -1.237794 1.760025 10 C 10 1.9255 1.100 -1.806386 -1.628285 0.704708 11 H 11 1.4430 1.100 -2.831210 -1.272539 0.595754 12 H 12 1.4430 1.100 -1.631044 -2.419943 -0.024696 13 H 13 1.4430 1.100 -1.687907 -2.048168 1.702608 14 H 14 1.4430 1.100 -2.064720 0.510624 -0.937094 15 H 15 1.4430 1.100 -0.293602 1.558781 -2.155409 16 H 16 1.4430 1.100 -0.348548 2.270512 -0.600093 17 H 17 1.4430 1.100 2.016163 1.882977 -0.949776 18 H 18 1.4430 1.100 1.744454 0.295917 -1.641926 19 H 19 1.4430 1.100 2.657979 -0.009457 0.605712 20 H 20 1.4430 1.100 1.473722 1.075967 1.305896 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.37D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000037 0.000028 -0.000120 Rot= 1.000000 0.000133 0.000069 -0.000022 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5930508. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1406. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1302 331. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1406. Iteration 1 A^-1*A deviation from orthogonality is 5.16D-15 for 979 967. Error on total polarization charges = 0.00970 SCF Done: E(RB3LYP) = -274.435541052 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.79338137D+02 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 -0.000483503 0.001881775 0.002260270 2 1 -0.000077690 0.000003404 -0.000119789 3 6 -0.000485490 0.000528881 0.000351660 4 6 0.000000516 -0.000731181 -0.000368835 5 6 0.000234707 -0.000160777 -0.000555272 6 6 0.000452272 -0.000888749 -0.000845135 7 6 0.000066955 0.000018194 0.000264787 8 1 0.000090156 -0.000010060 0.000068446 9 1 -0.000027627 0.000035941 0.000040470 10 6 0.000274979 -0.000679884 -0.000777902 11 1 0.000030916 -0.000085329 -0.000200912 12 1 0.000126365 -0.000090946 -0.000002301 13 1 -0.000062484 0.000010245 -0.000029612 14 1 -0.000104585 0.000490281 0.000579724 15 1 -0.000027170 -0.000520978 -0.000137445 16 1 0.000123026 0.000240700 -0.000587164 17 1 0.000038931 -0.000093891 -0.000091498 18 1 0.000007274 -0.000146160 0.000048402 19 1 -0.000029126 0.000115727 0.000130792 20 1 -0.000148425 0.000082807 -0.000028687 ------------------------------------------------------------------- Cartesian Forces: Max 0.002260270 RMS 0.000500397 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000202( 1) 3 C 1 -0.001369( 2) 2 0.005303( 20) 4 C 3 0.001654( 3) 2 -0.001825( 21) 1 -0.001950( 38) 0 5 C 1 0.000291( 4) 4 0.004366( 22) 3 -0.006151( 39) 0 6 C 1 -0.000802( 5) 5 -0.001184( 23) 4 -0.010712( 40) 0 7 C 3 -0.000059( 6) 4 0.002185( 24) 6 -0.000642( 41) 0 8 H 7 -0.000020( 7) 3 -0.000069( 25) 6 0.000206( 42) 0 9 H 7 0.000120( 8) 3 -0.000105( 26) 6 0.000377( 43) 0 10 C 6 0.000282( 9) 1 -0.001671( 27) 2 0.003345( 44) 0 11 H 10 -0.000044( 10) 6 0.000081( 28) 9 0.000716( 45) 0 12 H 10 0.000084( 11) 6 -0.000093( 29) 11 0.000237( 46) 0 13 H 10 -0.000039( 12) 6 0.000092( 30) 11 0.000071( 47) 0 14 H 1 -0.000396( 13) 5 0.000105( 31) 6 -0.001185( 48) 0 15 H 5 -0.000045( 14) 1 -0.000771( 32) 4 -0.000733( 49) 0 16 H 5 -0.000220( 15) 1 0.001013( 33) 4 -0.000736( 50) 0 17 H 4 -0.000047( 16) 3 0.000117( 34) 5 0.000220( 51) 0 18 H 4 0.000056( 17) 3 -0.000282( 35) 5 0.000084( 52) 0 19 H 3 -0.000060( 18) 4 0.000177( 36) 7 0.000280( 53) 0 20 H 3 0.000050( 19) 4 -0.000220( 37) 7 0.000244( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.010712046 RMS 0.002101364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 100 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 1.99771 # OF POINTS ALONG THE PATH = 86 # 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 -1.040735 0.411917 -0.578510 2 1 0 -1.082739 0.306873 1.244524 3 6 0 1.623976 0.332253 0.518547 4 6 0 1.415519 0.976945 -0.854663 5 6 0 -0.053697 1.326348 -1.112608 6 6 0 -0.792618 -0.500628 0.497574 7 6 0 0.681481 -0.853380 0.744910 8 1 0 0.934388 -1.676855 0.070489 9 1 0 0.781106 -1.237042 1.760875 10 6 0 -1.805892 -1.629477 0.703325 11 1 0 -2.830596 -1.274330 0.591495 12 1 0 -1.628369 -2.421860 -0.024778 13 1 0 -1.689213 -2.047963 1.701999 14 1 0 -2.067480 0.520792 -0.925311 15 1 0 -0.294289 1.548018 -2.158794 16 1 0 -0.346084 2.276240 -0.612036 17 1 0 2.017063 1.880907 -0.951813 18 1 0 1.744473 0.292698 -1.640924 19 1 0 2.657390 -0.007004 0.608489 20 1 0 1.470561 1.077761 1.305301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.826540 0.000000 3 C 2.882805 2.802498 0.000000 4 C 2.535489 3.331197 1.531269 0.000000 5 C 1.447649 2.766645 2.542337 1.532063 0.000000 6 C 1.432570 1.137613 2.556181 2.981214 2.544903 7 C 2.513651 2.169856 1.531426 2.539199 2.956700 8 H 2.947079 3.063060 2.170899 2.851323 3.375686 9 H 3.392770 2.474715 2.171750 3.485004 3.940148 10 C 2.529003 2.136656 3.955569 4.426991 3.886477 11 H 2.723223 2.445742 4.735995 5.018875 4.168772 12 H 2.946562 3.058566 4.296288 4.637439 4.208566 13 H 3.416468 2.474338 4.247731 5.032490 4.688593 14 H 1.089188 2.392417 3.968265 3.513453 2.176998 15 H 2.084516 3.707380 3.510837 2.224933 1.096142 16 H 1.989815 2.804974 2.989722 2.202335 1.112815 17 H 3.412831 4.112207 2.171360 1.090157 2.149753 18 H 2.983341 4.039695 2.163191 1.092982 2.140319 19 H 3.906481 3.806787 1.091389 2.156666 3.477067 20 H 3.209159 2.667828 1.094669 2.163015 2.869049 6 7 8 9 10 6 C 0.000000 7 C 1.535766 0.000000 8 H 2.132712 1.094036 0.000000 9 H 2.148219 1.090554 1.753378 0.000000 10 C 1.530803 2.605970 2.812803 2.822229 0.000000 11 H 2.181923 3.540539 3.822117 3.796477 1.090254 12 H 2.159273 2.896196 2.670549 3.224581 1.090651 13 H 2.156100 2.821921 3.111724 2.600680 1.089080 14 H 2.166374 3.497824 3.851296 4.291855 2.710082 15 H 3.391397 3.892343 4.108424 4.927153 4.535763 16 H 3.023512 3.562543 4.210986 4.386845 4.372166 17 H 3.958123 3.484103 3.856806 4.313684 5.447684 18 H 3.411652 2.852306 2.732089 3.852326 4.668549 19 H 3.486908 2.153876 2.458980 2.522187 4.749979 20 H 2.875016 2.160091 3.065966 2.457887 4.292629 11 12 13 14 15 11 H 0.000000 12 H 1.772560 0.000000 13 H 1.770448 1.767840 0.000000 14 H 2.470933 3.108534 3.693826 0.000000 15 H 4.686426 4.700396 5.457345 2.391836 0.000000 16 H 4.497536 4.905229 5.085026 2.478496 1.710395 17 H 5.986411 5.715100 6.017908 4.305125 2.628681 18 H 5.326399 4.621344 5.333295 3.885243 2.449606 19 H 5.632442 4.959867 4.924859 4.995549 4.334554 20 H 4.953969 4.860023 4.462253 4.219429 3.916094 16 17 18 19 20 16 H 0.000000 17 H 2.419958 0.000000 18 H 3.059980 1.752595 0.000000 19 H 3.965317 2.531555 2.446037 0.000000 20 H 2.900471 2.457289 3.061306 1.752377 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3526796 2.1970782 1.5818491 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.1789376135 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.040735 0.411917 -0.578510 2 H 2 1.4430 1.100 -1.082739 0.306873 1.244524 3 C 3 1.9255 1.100 1.623976 0.332253 0.518547 4 C 4 1.9255 1.100 1.415519 0.976945 -0.854663 5 C 5 1.9255 1.100 -0.053697 1.326348 -1.112608 6 C 6 1.9255 1.100 -0.792618 -0.500628 0.497574 7 C 7 1.9255 1.100 0.681481 -0.853380 0.744910 8 H 8 1.4430 1.100 0.934388 -1.676855 0.070489 9 H 9 1.4430 1.100 0.781106 -1.237042 1.760875 10 C 10 1.9255 1.100 -1.805892 -1.629477 0.703325 11 H 11 1.4430 1.100 -2.830596 -1.274330 0.591495 12 H 12 1.4430 1.100 -1.628369 -2.421860 -0.024778 13 H 13 1.4430 1.100 -1.689213 -2.047963 1.701999 14 H 14 1.4430 1.100 -2.067480 0.520792 -0.925311 15 H 15 1.4430 1.100 -0.294289 1.548018 -2.158794 16 H 16 1.4430 1.100 -0.346084 2.276240 -0.612036 17 H 17 1.4430 1.100 2.017063 1.880907 -0.951813 18 H 18 1.4430 1.100 1.744473 0.292698 -1.640924 19 H 19 1.4430 1.100 2.657390 -0.007004 0.608489 20 H 20 1.4430 1.100 1.470561 1.077761 1.305301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.36D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000034 0.000017 -0.000132 Rot= 1.000000 0.000139 0.000071 -0.000024 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5930508. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1391. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1046 663. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1391. Iteration 1 A^-1*A deviation from orthogonality is 9.81D-15 for 979 967. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -274.435641927 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.79172073D+02 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 -0.000446978 0.001760236 0.002104121 2 1 -0.000066674 0.000003138 -0.000110250 3 6 -0.000471272 0.000514909 0.000332511 4 6 -0.000012459 -0.000739199 -0.000363740 5 6 0.000178770 -0.000041942 -0.000482630 6 6 0.000409607 -0.000823856 -0.000791590 7 6 0.000075007 0.000022201 0.000251070 8 1 0.000085975 -0.000007331 0.000065284 9 1 -0.000027243 0.000033690 0.000038338 10 6 0.000268624 -0.000635141 -0.000742333 11 1 0.000032596 -0.000080832 -0.000188189 12 1 0.000120572 -0.000083559 -0.000001939 13 1 -0.000059567 0.000009132 -0.000030811 14 1 -0.000056779 0.000435313 0.000532701 15 1 -0.000022150 -0.000502755 -0.000089965 16 1 0.000131201 0.000191411 -0.000567201 17 1 0.000041021 -0.000099635 -0.000096665 18 1 -0.000007311 -0.000148398 0.000047759 19 1 -0.000030305 0.000112689 0.000124700 20 1 -0.000142635 0.000079928 -0.000031173 ------------------------------------------------------------------- Cartesian Forces: Max 0.002104121 RMS 0.000468226 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000221( 1) 3 C 1 -0.001350( 2) 2 0.004975( 20) 4 C 3 0.001544( 3) 2 -0.001885( 21) 1 -0.001886( 38) 0 5 C 1 0.000302( 4) 4 0.004296( 22) 3 -0.005935( 39) 0 6 C 1 -0.000771( 5) 5 -0.001154( 23) 4 -0.010016( 40) 0 7 C 3 -0.000067( 6) 4 0.002072( 24) 6 -0.000584( 41) 0 8 H 7 -0.000021( 7) 3 -0.000068( 25) 6 0.000194( 42) 0 9 H 7 0.000112( 8) 3 -0.000097( 26) 6 0.000356( 43) 0 10 C 6 0.000251( 9) 1 -0.001594( 27) 2 0.003181( 44) 0 11 H 10 -0.000045( 10) 6 0.000075( 28) 9 0.000671( 45) 0 12 H 10 0.000078( 11) 6 -0.000092( 29) 11 0.000224( 46) 0 13 H 10 -0.000039( 12) 6 0.000090( 30) 11 0.000065( 47) 0 14 H 1 -0.000390( 13) 5 0.000095( 31) 6 -0.001029( 48) 0 15 H 5 -0.000084( 14) 1 -0.000730( 32) 4 -0.000681( 49) 0 16 H 5 -0.000246( 15) 1 0.000948( 33) 4 -0.000664( 50) 0 17 H 4 -0.000051( 16) 3 0.000123( 34) 5 0.000233( 51) 0 18 H 4 0.000054( 17) 3 -0.000277( 35) 5 0.000112( 52) 0 19 H 3 -0.000060( 18) 4 0.000168( 36) 7 0.000269( 53) 0 20 H 3 0.000046( 19) 4 -0.000217( 37) 7 0.000234( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.010015545 RMS 0.001991738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 100 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 2.06216 # OF POINTS ALONG THE PATH = 87 # 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 -1.041468 0.415193 -0.574517 2 1 0 -1.084240 0.307005 1.242057 3 6 0 1.623070 0.333240 0.519174 4 6 0 1.415466 0.975505 -0.855366 5 6 0 -0.053303 1.326195 -1.113435 6 6 0 -0.791831 -0.502185 0.496087 7 6 0 0.681624 -0.853326 0.745399 8 1 0 0.936324 -1.677043 0.071922 9 1 0 0.780520 -1.236273 1.761742 10 6 0 -1.805373 -1.630671 0.701909 11 1 0 -2.829952 -1.276139 0.587207 12 1 0 -1.625638 -2.423769 -0.024887 13 1 0 -1.690523 -2.047779 1.701346 14 1 0 -2.069948 0.530564 -0.913875 15 1 0 -0.295040 1.537060 -2.161995 16 1 0 -0.343437 2.281970 -0.624041 17 1 0 2.018093 1.878587 -0.954111 18 1 0 1.744190 0.289172 -1.639890 19 1 0 2.656769 -0.004452 0.611338 20 1 0 1.467295 1.079649 1.304639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.820295 0.000000 3 C 2.881430 2.802280 0.000000 4 C 2.535617 3.330856 1.531328 0.000000 5 C 1.448043 2.765849 2.541968 1.531949 0.000000 6 C 1.431814 1.138754 2.555429 2.980294 2.545379 7 C 2.514034 2.170555 1.531482 2.538818 2.957312 8 H 2.950762 3.064039 2.170920 2.850518 3.376962 9 H 3.391915 2.475703 2.171920 3.484878 3.940577 10 C 2.529500 2.136909 3.955320 4.426179 3.886937 11 H 2.721925 2.445953 4.735413 5.017419 4.168225 12 H 2.950093 3.058657 4.295486 4.636062 4.209442 13 H 3.415707 2.474577 4.248138 5.032315 4.689049 14 H 1.089149 2.381102 3.966227 3.514187 2.177087 15 H 2.082265 3.704516 3.509558 2.224512 1.096531 16 H 1.993630 2.816310 2.995270 2.203203 1.112290 17 H 3.412701 4.113088 2.171339 1.090169 2.149698 18 H 2.985096 4.038063 2.162908 1.092973 2.140924 19 H 3.906317 3.806568 1.091359 2.156936 3.477062 20 H 3.204157 2.666688 1.094691 2.163135 2.867069 6 7 8 9 10 6 C 0.000000 7 C 1.535099 0.000000 8 H 2.132306 1.094054 0.000000 9 H 2.147803 1.090588 1.753296 0.000000 10 C 1.530722 2.606014 2.813526 2.822346 0.000000 11 H 2.182027 3.540475 3.822443 3.796924 1.090235 12 H 2.158503 2.895357 2.670322 3.223630 1.090661 13 H 2.156191 2.822700 3.113325 2.601585 1.089057 14 H 2.165213 3.498499 3.857849 4.290200 2.711401 15 H 3.386845 3.888542 4.103304 4.923811 4.529632 16 H 3.034347 3.571583 4.218524 4.396962 4.382255 17 H 3.958134 3.483940 3.855578 4.313908 5.447585 18 H 3.408819 2.850255 2.729277 3.850551 4.665749 19 H 3.486240 2.154010 2.459362 2.522126 4.750105 20 H 2.873954 2.160190 3.066085 2.458475 4.291792 11 12 13 14 15 11 H 0.000000 12 H 1.772593 0.000000 13 H 1.770602 1.767897 0.000000 14 H 2.468812 3.117018 3.692046 0.000000 15 H 4.679528 4.693175 5.451958 2.391889 0.000000 16 H 4.506664 4.913961 5.095959 2.476342 1.709543 17 H 5.985942 5.714062 6.018442 4.304749 2.631769 18 H 5.322869 4.617795 5.331272 3.890118 2.447096 19 H 5.632218 4.959525 4.925673 4.995436 4.333684 20 H 4.952856 4.858787 4.462063 4.211341 3.915687 16 17 18 19 20 16 H 0.000000 17 H 2.418364 0.000000 18 H 3.059637 1.752586 0.000000 19 H 3.969273 2.530687 2.446844 0.000000 20 H 2.905879 2.458380 3.061336 1.752367 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3519259 2.1973008 1.5821016 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.1911452383 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.041468 0.415193 -0.574517 2 H 2 1.4430 1.100 -1.084240 0.307005 1.242057 3 C 3 1.9255 1.100 1.623070 0.333240 0.519174 4 C 4 1.9255 1.100 1.415466 0.975505 -0.855366 5 C 5 1.9255 1.100 -0.053303 1.326195 -1.113435 6 C 6 1.9255 1.100 -0.791831 -0.502185 0.496087 7 C 7 1.9255 1.100 0.681624 -0.853326 0.745399 8 H 8 1.4430 1.100 0.936324 -1.677043 0.071922 9 H 9 1.4430 1.100 0.780520 -1.236273 1.761742 10 C 10 1.9255 1.100 -1.805373 -1.630671 0.701909 11 H 11 1.4430 1.100 -2.829952 -1.276139 0.587207 12 H 12 1.4430 1.100 -1.625638 -2.423769 -0.024887 13 H 13 1.4430 1.100 -1.690523 -2.047779 1.701346 14 H 14 1.4430 1.100 -2.069948 0.530564 -0.913875 15 H 15 1.4430 1.100 -0.295040 1.537060 -2.161995 16 H 16 1.4430 1.100 -0.343437 2.281970 -0.624041 17 H 17 1.4430 1.100 2.018093 1.878587 -0.954111 18 H 18 1.4430 1.100 1.744190 0.289172 -1.639890 19 H 19 1.4430 1.100 2.656769 -0.004452 0.611338 20 H 20 1.4430 1.100 1.467295 1.079649 1.304639 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.36D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000029 0.000001 -0.000140 Rot= 1.000000 0.000146 0.000075 -0.000025 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5938947. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 1403. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1148 177. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1403. Iteration 1 A^-1*A deviation from orthogonality is 6.69D-15 for 977 966. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -274.435735567 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.78779085D+02 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 -0.000386920 0.001627284 0.001950377 2 1 -0.000057367 0.000006550 -0.000103702 3 6 -0.000453156 0.000497792 0.000312529 4 6 -0.000027098 -0.000736798 -0.000354679 5 6 0.000147429 0.000028243 -0.000407787 6 6 0.000373808 -0.000761801 -0.000739518 7 6 0.000078509 0.000028623 0.000239828 8 1 0.000081358 -0.000005642 0.000061494 9 1 -0.000026233 0.000032065 0.000036213 10 6 0.000261053 -0.000588244 -0.000704208 11 1 0.000032038 -0.000075848 -0.000175272 12 1 0.000113025 -0.000076462 -0.000003094 13 1 -0.000054587 0.000007351 -0.000030674 14 1 -0.000046302 0.000386552 0.000476923 15 1 -0.000022052 -0.000473609 -0.000066671 16 1 0.000129304 0.000170653 -0.000524148 17 1 0.000042837 -0.000103448 -0.000099977 18 1 -0.000019820 -0.000149040 0.000045997 19 1 -0.000029765 0.000108428 0.000118238 20 1 -0.000136063 0.000077349 -0.000031871 ------------------------------------------------------------------- Cartesian Forces: Max 0.001950377 RMS 0.000435282 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000233( 1) 3 C 1 -0.001320( 2) 2 0.004643( 20) 4 C 3 0.001432( 3) 2 -0.001929( 21) 1 -0.001794( 38) 0 5 C 1 0.000310( 4) 4 0.004168( 22) 3 -0.005719( 39) 0 6 C 1 -0.000737( 5) 5 -0.001123( 23) 4 -0.009344( 40) 0 7 C 3 -0.000075( 6) 4 0.001953( 24) 6 -0.000536( 41) 0 8 H 7 -0.000020( 7) 3 -0.000066( 25) 6 0.000182( 42) 0 9 H 7 0.000104( 8) 3 -0.000090( 26) 6 0.000332( 43) 0 10 C 6 0.000220( 9) 1 -0.001514( 27) 2 0.003006( 44) 0 11 H 10 -0.000044( 10) 6 0.000070( 28) 9 0.000620( 45) 0 12 H 10 0.000073( 11) 6 -0.000090( 29) 11 0.000207( 46) 0 13 H 10 -0.000038( 12) 6 0.000085( 30) 11 0.000057( 47) 0 14 H 1 -0.000352( 13) 5 0.000087( 31) 6 -0.000912( 48) 0 15 H 5 -0.000095( 14) 1 -0.000687( 32) 4 -0.000627( 49) 0 16 H 5 -0.000233( 15) 1 0.000881( 33) 4 -0.000598( 50) 0 17 H 4 -0.000052( 16) 3 0.000127( 34) 5 0.000242( 51) 0 18 H 4 0.000053( 17) 3 -0.000269( 35) 5 0.000135( 52) 0 19 H 3 -0.000058( 18) 4 0.000159( 36) 7 0.000257( 53) 0 20 H 3 0.000043( 19) 4 -0.000212( 37) 7 0.000222( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009343686 RMS 0.001881296 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 100 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 2.12661 # OF POINTS ALONG THE PATH = 88 # 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 -1.042157 0.418460 -0.570520 2 1 0 -1.085652 0.307210 1.239538 3 6 0 1.622128 0.334272 0.519812 4 6 0 1.415379 0.973952 -0.856109 5 6 0 -0.052939 1.326162 -1.114166 6 6 0 -0.791052 -0.503742 0.494577 7 6 0 0.681786 -0.853252 0.745910 8 1 0 0.938308 -1.677209 0.073392 9 1 0 0.779906 -1.235472 1.762638 10 6 0 -1.804825 -1.631866 0.700457 11 1 0 -2.829277 -1.277968 0.582897 12 1 0 -1.622866 -2.425663 -0.025039 13 1 0 -1.691814 -2.047626 1.700642 14 1 0 -2.072213 0.539982 -0.902761 15 1 0 -0.295867 1.525998 -2.165011 16 1 0 -0.340620 2.287695 -0.635970 17 1 0 2.019255 1.876010 -0.956677 18 1 0 1.743601 0.285333 -1.638826 19 1 0 2.656119 -0.001798 0.614266 20 1 0 1.463924 1.081638 1.303912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.813996 0.000000 3 C 2.879987 2.801930 0.000000 4 C 2.535669 3.330381 1.531370 0.000000 5 C 1.448457 2.764902 2.541570 1.531863 0.000000 6 C 1.431063 1.139912 2.554670 2.979307 2.545862 7 C 2.514402 2.171216 1.531527 2.538365 2.957963 8 H 2.954436 3.065001 2.170934 2.849600 3.378328 9 H 3.391022 2.476652 2.172107 3.484711 3.941015 10 C 2.529996 2.137249 3.955039 4.425257 3.887402 11 H 2.720668 2.446261 4.734797 5.015873 4.167681 12 H 2.953609 3.058815 4.294658 4.634543 4.210352 13 H 3.414939 2.474934 4.248529 5.032052 4.689509 14 H 1.089113 2.370007 3.964112 3.514798 2.177209 15 H 2.079901 3.701373 3.508161 2.224038 1.096916 16 H 1.997618 2.827530 3.000679 2.204068 1.111745 17 H 3.412596 4.113994 2.171333 1.090178 2.149680 18 H 2.986544 4.036104 2.162607 1.092965 2.141530 19 H 3.906095 3.806219 1.091330 2.157203 3.477060 20 H 3.199022 2.665375 1.094713 2.163248 2.864920 6 7 8 9 10 6 C 0.000000 7 C 1.534462 0.000000 8 H 2.131926 1.094070 0.000000 9 H 2.147397 1.090622 1.753219 0.000000 10 C 1.530617 2.606058 2.814258 2.822444 0.000000 11 H 2.182107 3.540412 3.822786 3.797341 1.090214 12 H 2.157706 2.894522 2.670110 3.222678 1.090672 13 H 2.156279 2.823476 3.114915 2.602467 1.089035 14 H 2.164091 3.499103 3.864201 4.288492 2.712698 15 H 3.382079 3.884597 4.098069 4.920308 4.523269 16 H 3.045184 3.580565 4.226028 4.406994 4.392367 17 H 3.958179 3.483747 3.854199 4.314160 5.447465 18 H 3.405659 2.847945 2.726124 3.848572 4.662534 19 H 3.485578 2.154134 2.459760 2.522080 4.750218 20 H 2.872868 2.160302 3.066217 2.459128 4.290919 11 12 13 14 15 11 H 0.000000 12 H 1.772630 0.000000 13 H 1.770749 1.767948 0.000000 14 H 2.466833 3.125277 3.690274 0.000000 15 H 4.672407 4.685726 5.446350 2.391842 0.000000 16 H 4.515861 4.922716 5.106905 2.474690 1.708845 17 H 5.985493 5.712914 6.018994 4.304415 2.634838 18 H 5.318945 4.613774 5.328866 3.894493 2.444494 19 H 5.631977 4.959188 4.926474 4.995199 4.332755 20 H 4.951684 4.857524 4.461879 4.203221 3.915067 16 17 18 19 20 16 H 0.000000 17 H 2.416889 0.000000 18 H 3.059273 1.752588 0.000000 19 H 3.973073 2.529747 2.447765 0.000000 20 H 2.911030 2.459610 3.061377 1.752362 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3511700 2.1975680 1.5824055 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.2052300129 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.042157 0.418460 -0.570520 2 H 2 1.4430 1.100 -1.085652 0.307210 1.239538 3 C 3 1.9255 1.100 1.622128 0.334272 0.519812 4 C 4 1.9255 1.100 1.415379 0.973952 -0.856109 5 C 5 1.9255 1.100 -0.052939 1.326162 -1.114166 6 C 6 1.9255 1.100 -0.791052 -0.503742 0.494577 7 C 7 1.9255 1.100 0.681786 -0.853252 0.745910 8 H 8 1.4430 1.100 0.938308 -1.677209 0.073392 9 H 9 1.4430 1.100 0.779906 -1.235472 1.762638 10 C 10 1.9255 1.100 -1.804825 -1.631866 0.700457 11 H 11 1.4430 1.100 -2.829277 -1.277968 0.582897 12 H 12 1.4430 1.100 -1.622866 -2.425663 -0.025039 13 H 13 1.4430 1.100 -1.691814 -2.047626 1.700642 14 H 14 1.4430 1.100 -2.072213 0.539982 -0.902761 15 H 15 1.4430 1.100 -0.295867 1.525998 -2.165011 16 H 16 1.4430 1.100 -0.340620 2.287695 -0.635970 17 H 17 1.4430 1.100 2.019255 1.876010 -0.956677 18 H 18 1.4430 1.100 1.743601 0.285333 -1.638826 19 H 19 1.4430 1.100 2.656119 -0.001798 0.614266 20 H 20 1.4430 1.100 1.463924 1.081638 1.303912 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.35D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000026 -0.000012 -0.000147 Rot= 1.000000 0.000151 0.000078 -0.000027 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5896812. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1401. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1372 940. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1401. Iteration 1 A^-1*A deviation from orthogonality is 1.29D-14 for 975 964. Error on total polarization charges = 0.00972 SCF Done: E(RB3LYP) = -274.435821840 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.78135328D+02 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 -0.000335947 0.001487772 0.001792232 2 1 -0.000049493 0.000011598 -0.000098365 3 6 -0.000430376 0.000477416 0.000292074 4 6 -0.000039161 -0.000726153 -0.000342441 5 6 0.000120729 0.000085385 -0.000334354 6 6 0.000339852 -0.000700277 -0.000692322 7 6 0.000079226 0.000036530 0.000230205 8 1 0.000076455 -0.000004088 0.000058197 9 1 -0.000025386 0.000030841 0.000034357 10 6 0.000252493 -0.000538799 -0.000662567 11 1 0.000031156 -0.000070677 -0.000161800 12 1 0.000104690 -0.000069102 -0.000004574 13 1 -0.000048877 0.000005298 -0.000030412 14 1 -0.000037099 0.000339565 0.000424774 15 1 -0.000022073 -0.000438339 -0.000044355 16 1 0.000128281 0.000148722 -0.000482252 17 1 0.000043432 -0.000105831 -0.000101592 18 1 -0.000030385 -0.000147479 0.000044195 19 1 -0.000029021 0.000103410 0.000111240 20 1 -0.000128495 0.000074206 -0.000032241 ------------------------------------------------------------------- Cartesian Forces: Max 0.001792232 RMS 0.000401847 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000241( 1) 3 C 1 -0.001277( 2) 2 0.004290( 20) 4 C 3 0.001317( 3) 2 -0.001950( 21) 1 -0.001690( 38) 0 5 C 1 0.000314( 4) 4 0.004000( 22) 3 -0.005481( 39) 0 6 C 1 -0.000705( 5) 5 -0.001088( 23) 4 -0.008657( 40) 0 7 C 3 -0.000082( 6) 4 0.001835( 24) 6 -0.000501( 41) 0 8 H 7 -0.000020( 7) 3 -0.000063( 25) 6 0.000171( 42) 0 9 H 7 0.000095( 8) 3 -0.000082( 26) 6 0.000307( 43) 0 10 C 6 0.000189( 9) 1 -0.001426( 27) 2 0.002819( 44) 0 11 H 10 -0.000042( 10) 6 0.000065( 28) 9 0.000564( 45) 0 12 H 10 0.000067( 11) 6 -0.000086( 29) 11 0.000188( 46) 0 13 H 10 -0.000036( 12) 6 0.000079( 30) 11 0.000047( 47) 0 14 H 1 -0.000315( 13) 5 0.000081( 31) 6 -0.000802( 48) 0 15 H 5 -0.000104( 14) 1 -0.000635( 32) 4 -0.000566( 49) 0 16 H 5 -0.000222( 15) 1 0.000814( 33) 4 -0.000531( 50) 0 17 H 4 -0.000054( 16) 3 0.000129( 34) 5 0.000246( 51) 0 18 H 4 0.000051( 17) 3 -0.000259( 35) 5 0.000153( 52) 0 19 H 3 -0.000056( 18) 4 0.000149( 36) 7 0.000244( 53) 0 20 H 3 0.000040( 19) 4 -0.000205( 37) 7 0.000209( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008657414 RMS 0.001765130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 100 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 2.19105 # OF POINTS ALONG THE PATH = 89 # 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 -1.042809 0.421707 -0.566528 2 1 0 -1.086994 0.307539 1.236909 3 6 0 1.621154 0.335349 0.520461 4 6 0 1.415258 0.972284 -0.856890 5 6 0 -0.052602 1.326245 -1.114793 6 6 0 -0.790277 -0.505304 0.493032 7 6 0 0.681962 -0.853150 0.746448 8 1 0 0.940341 -1.677351 0.074915 9 1 0 0.779253 -1.234623 1.763573 10 6 0 -1.804246 -1.633058 0.698971 11 1 0 -2.828571 -1.279814 0.578573 12 1 0 -1.620064 -2.427529 -0.025245 13 1 0 -1.693067 -2.047511 1.699880 14 1 0 -2.074301 0.549030 -0.891954 15 1 0 -0.296774 1.514902 -2.167813 16 1 0 -0.337600 2.293404 -0.647802 17 1 0 2.020545 1.873173 -0.959511 18 1 0 1.742707 0.281182 -1.637729 19 1 0 2.655440 0.000954 0.617269 20 1 0 1.460457 1.083729 1.303119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.807587 0.000000 3 C 2.878490 2.801452 0.000000 4 C 2.535654 3.329737 1.531397 0.000000 5 C 1.448894 2.763735 2.541139 1.531801 0.000000 6 C 1.430311 1.141099 2.553908 2.978244 2.546338 7 C 2.514756 2.171855 1.531562 2.537839 2.958642 8 H 2.958104 3.065959 2.170940 2.848574 3.379783 9 H 3.390089 2.477603 2.172311 3.484503 3.941448 10 C 2.530480 2.137695 3.954726 4.424219 3.887862 11 H 2.719443 2.446668 4.734150 5.014238 4.167138 12 H 2.957085 3.059050 4.293807 4.632876 4.211279 13 H 3.414158 2.475465 4.248895 5.031691 4.689961 14 H 1.089077 2.359057 3.961940 3.515309 2.177382 15 H 2.077440 3.697878 3.506652 2.223513 1.097298 16 H 2.001793 2.838553 3.005916 2.204901 1.111171 17 H 3.412525 4.114884 2.171344 1.090185 2.149693 18 H 2.987695 4.033788 2.162289 1.092956 2.142137 19 H 3.905823 3.805754 1.091302 2.157470 3.477057 20 H 3.193775 2.663900 1.094737 2.163354 2.862597 6 7 8 9 10 6 C 0.000000 7 C 1.533852 0.000000 8 H 2.131562 1.094086 0.000000 9 H 2.146998 1.090655 1.753146 0.000000 10 C 1.530482 2.606097 2.814990 2.822516 0.000000 11 H 2.182161 3.540348 3.823141 3.797718 1.090192 12 H 2.156874 2.893700 2.669920 3.221741 1.090686 13 H 2.156366 2.824233 3.116467 2.603307 1.089013 14 H 2.162990 3.499636 3.870359 4.286725 2.713942 15 H 3.377110 3.880529 4.092770 4.916656 4.516699 16 H 3.056007 3.589462 4.233479 4.416906 4.402493 17 H 3.958251 3.483524 3.852674 4.314439 5.447315 18 H 3.402162 2.845380 2.722644 3.846395 4.658901 19 H 3.484924 2.154251 2.460167 2.522051 4.750313 20 H 2.871771 2.160426 3.066361 2.459840 4.290013 11 12 13 14 15 11 H 0.000000 12 H 1.772663 0.000000 13 H 1.770892 1.767992 0.000000 14 H 2.464963 3.133276 3.688491 0.000000 15 H 4.665090 4.678082 5.440539 2.391721 0.000000 16 H 4.525131 4.931480 5.117855 2.473577 1.708264 17 H 5.985061 5.711648 6.019554 4.304147 2.637863 18 H 5.314629 4.609278 5.326066 3.898394 2.441830 19 H 5.631718 4.958860 4.927248 4.994857 4.331776 20 H 4.950461 4.856243 4.461704 4.195088 3.914223 16 17 18 19 20 16 H 0.000000 17 H 2.415493 0.000000 18 H 3.058867 1.752600 0.000000 19 H 3.976684 2.528741 2.448801 0.000000 20 H 2.915890 2.460979 3.061427 1.752363 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3504249 2.1978856 1.5827628 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.2215400493 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.042809 0.421707 -0.566528 2 H 2 1.4430 1.100 -1.086994 0.307539 1.236909 3 C 3 1.9255 1.100 1.621154 0.335349 0.520461 4 C 4 1.9255 1.100 1.415258 0.972284 -0.856890 5 C 5 1.9255 1.100 -0.052602 1.326245 -1.114793 6 C 6 1.9255 1.100 -0.790277 -0.505304 0.493032 7 C 7 1.9255 1.100 0.681962 -0.853150 0.746448 8 H 8 1.4430 1.100 0.940341 -1.677351 0.074915 9 H 9 1.4430 1.100 0.779253 -1.234623 1.763573 10 C 10 1.9255 1.100 -1.804246 -1.633058 0.698971 11 H 11 1.4430 1.100 -2.828571 -1.279814 0.578573 12 H 12 1.4430 1.100 -1.620064 -2.427529 -0.025245 13 H 13 1.4430 1.100 -1.693067 -2.047511 1.699880 14 H 14 1.4430 1.100 -2.074301 0.549030 -0.891954 15 H 15 1.4430 1.100 -0.296774 1.514902 -2.167813 16 H 16 1.4430 1.100 -0.337600 2.293404 -0.647802 17 H 17 1.4430 1.100 2.020545 1.873173 -0.959511 18 H 18 1.4430 1.100 1.742707 0.281182 -1.637729 19 H 19 1.4430 1.100 2.655440 0.000954 0.617269 20 H 20 1.4430 1.100 1.460457 1.083729 1.303119 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.34D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000022 -0.000023 -0.000153 Rot= 1.000000 0.000157 0.000081 -0.000029 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5922075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1395. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1404 1344. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1395. Iteration 1 A^-1*A deviation from orthogonality is 1.12D-14 for 977 966. Error on total polarization charges = 0.00972 SCF Done: E(RB3LYP) = -274.435900741 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.77197559D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=653394279. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 8.88D-02 9.99D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 4.94D-03 9.52D-03. 57 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 4.64D-05 1.07D-03. 57 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 1.44D-07 4.10D-05. 57 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 2.06D-10 1.17D-06. 33 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 2.72D-13 6.62D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 2.96D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 320 with 63 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 -0.000287063 0.001349093 0.001628400 2 1 -0.000042781 0.000017669 -0.000094081 3 6 -0.000403479 0.000453980 0.000271144 4 6 -0.000048419 -0.000709006 -0.000327751 5 6 0.000098333 0.000130120 -0.000265778 6 6 0.000308039 -0.000641533 -0.000649665 7 6 0.000077161 0.000045977 0.000222899 8 1 0.000071231 -0.000002765 0.000055466 9 1 -0.000024768 0.000030094 0.000032800 10 6 0.000243209 -0.000488232 -0.000617574 11 1 0.000029949 -0.000066055 -0.000147904 12 1 0.000095989 -0.000061757 -0.000005928 13 1 -0.000042861 0.000003383 -0.000029715 14 1 -0.000029639 0.000296968 0.000376622 15 1 -0.000022753 -0.000401142 -0.000024761 16 1 0.000121795 0.000125805 -0.000436495 17 1 0.000042929 -0.000106809 -0.000101493 18 1 -0.000038892 -0.000143868 0.000042389 19 1 -0.000027983 0.000097539 0.000103739 20 1 -0.000119997 0.000070538 -0.000032314 ------------------------------------------------------------------- Cartesian Forces: Max 0.001628400 RMS 0.000368314 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000245( 1) 3 C 1 -0.001223( 2) 2 0.003923( 20) 4 C 3 0.001202( 3) 2 -0.001953( 21) 1 -0.001571( 38) 0 5 C 1 0.000307( 4) 4 0.003816( 22) 3 -0.005227( 39) 0 6 C 1 -0.000672( 5) 5 -0.001055( 23) 4 -0.007971( 40) 0 7 C 3 -0.000087( 6) 4 0.001722( 24) 6 -0.000483( 41) 0 8 H 7 -0.000020( 7) 3 -0.000059( 25) 6 0.000160( 42) 0 9 H 7 0.000086( 8) 3 -0.000075( 26) 6 0.000283( 43) 0 10 C 6 0.000159( 9) 1 -0.001327( 27) 2 0.002624( 44) 0 11 H 10 -0.000040( 10) 6 0.000061( 28) 9 0.000508( 45) 0 12 H 10 0.000062( 11) 6 -0.000082( 29) 11 0.000169( 46) 0 13 H 10 -0.000034( 12) 6 0.000072( 30) 11 0.000037( 47) 0 14 H 1 -0.000281( 13) 5 0.000076( 31) 6 -0.000703( 48) 0 15 H 5 -0.000109( 14) 1 -0.000582( 32) 4 -0.000503( 49) 0 16 H 5 -0.000209( 15) 1 0.000735( 33) 4 -0.000466( 50) 0 17 H 4 -0.000055( 16) 3 0.000129( 34) 5 0.000246( 51) 0 18 H 4 0.000048( 17) 3 -0.000247( 35) 5 0.000166( 52) 0 19 H 3 -0.000054( 18) 4 0.000138( 36) 7 0.000229( 53) 0 20 H 3 0.000037( 19) 4 -0.000196( 37) 7 0.000195( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007970636 RMS 0.001646348 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 100 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 2.25550 # OF POINTS ALONG THE PATH = 90 # 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 -1.043419 0.424931 -0.562547 2 1 0 -1.088263 0.308072 1.234082 3 6 0 1.620153 0.336471 0.521121 4 6 0 1.415102 0.970502 -0.857704 5 6 0 -0.052292 1.326440 -1.115307 6 6 0 -0.789506 -0.506875 0.491427 7 6 0 0.682147 -0.853013 0.747021 8 1 0 0.942424 -1.677474 0.076520 9 1 0 0.778538 -1.233704 1.764560 10 6 0 -1.803632 -1.634239 0.697455 11 1 0 -2.827832 -1.281691 0.574256 12 1 0 -1.617241 -2.429357 -0.025506 13 1 0 -1.694256 -2.047438 1.699057 14 1 0 -2.076201 0.557715 -0.881438 15 1 0 -0.297790 1.503752 -2.170322 16 1 0 -0.334450 2.298985 -0.659499 17 1 0 2.021951 1.870074 -0.962601 18 1 0 1.741497 0.276736 -1.636599 19 1 0 2.654731 0.003789 0.620334 20 1 0 1.456917 1.085920 1.302257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.800984 0.000000 3 C 2.876939 2.800829 0.000000 4 C 2.535566 3.328847 1.531405 0.000000 5 C 1.449343 2.762235 2.540671 1.531763 0.000000 6 C 1.429543 1.142336 2.553150 2.977096 2.546787 7 C 2.515092 2.172487 1.531587 2.537238 2.959338 8 H 2.961771 3.066926 2.170936 2.847452 3.381333 9 H 3.389103 2.478594 2.172534 3.484252 3.941859 10 C 2.530951 2.138292 3.954377 4.423059 3.888306 11 H 2.718273 2.447206 4.733482 5.012522 4.166605 12 H 2.960515 3.059396 4.292939 4.631059 4.212214 13 H 3.413364 2.476259 4.249220 5.031213 4.690389 14 H 1.089019 2.348142 3.959692 3.515702 2.177577 15 H 2.074791 3.693841 3.504984 2.222908 1.097617 16 H 2.006020 2.849144 3.010947 2.205694 1.110504 17 H 3.412474 4.115666 2.171362 1.090183 2.149731 18 H 2.988529 4.031046 2.161954 1.092942 2.142732 19 H 3.905494 3.805165 1.091271 2.157734 3.477044 20 H 3.188429 2.662262 1.094757 2.163447 2.860101 6 7 8 9 10 6 C 0.000000 7 C 1.533265 0.000000 8 H 2.131205 1.094099 0.000000 9 H 2.146605 1.090689 1.753074 0.000000 10 C 1.530310 2.606121 2.815716 2.822542 0.000000 11 H 2.182194 3.540278 3.823509 3.798030 1.090163 12 H 2.155992 2.892895 2.669761 3.220820 1.090700 13 H 2.156450 2.824945 3.117945 2.604067 1.088992 14 H 2.161873 3.500074 3.876320 4.284860 2.715117 15 H 3.371841 3.876275 4.087374 4.912783 4.509844 16 H 3.066686 3.598175 4.240797 4.426590 4.412491 17 H 3.958331 3.483259 3.851007 4.314733 5.447117 18 H 3.398311 2.842569 2.718866 3.844034 4.654844 19 H 3.484274 2.154356 2.460564 2.522051 4.750378 20 H 2.870690 2.160559 3.066509 2.460605 4.289083 11 12 13 14 15 11 H 0.000000 12 H 1.772677 0.000000 13 H 1.771029 1.768025 0.000000 14 H 2.463211 3.140997 3.686687 0.000000 15 H 4.657522 4.670175 5.434442 2.391433 0.000000 16 H 4.534352 4.940114 5.128670 2.472848 1.707725 17 H 5.984643 5.710252 6.020094 4.303920 2.640830 18 H 5.309929 4.604311 5.322855 3.901799 2.439082 19 H 5.631437 4.958534 4.927968 4.994385 4.330708 20 H 4.949207 4.854954 4.461533 4.186938 3.913104 16 17 18 19 20 16 H 0.000000 17 H 2.414221 0.000000 18 H 3.058393 1.752613 0.000000 19 H 3.980089 2.527670 2.449948 0.000000 20 H 2.920447 2.462467 3.061476 1.752365 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3497285 2.1982715 1.5831830 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.2417611891 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.043419 0.424931 -0.562547 2 H 2 1.4430 1.100 -1.088263 0.308072 1.234082 3 C 3 1.9255 1.100 1.620153 0.336471 0.521121 4 C 4 1.9255 1.100 1.415102 0.970502 -0.857704 5 C 5 1.9255 1.100 -0.052292 1.326440 -1.115307 6 C 6 1.9255 1.100 -0.789506 -0.506875 0.491427 7 C 7 1.9255 1.100 0.682147 -0.853013 0.747021 8 H 8 1.4430 1.100 0.942424 -1.677474 0.076520 9 H 9 1.4430 1.100 0.778538 -1.233704 1.764560 10 C 10 1.9255 1.100 -1.803632 -1.634239 0.697455 11 H 11 1.4430 1.100 -2.827832 -1.281691 0.574256 12 H 12 1.4430 1.100 -1.617241 -2.429357 -0.025506 13 H 13 1.4430 1.100 -1.694256 -2.047438 1.699057 14 H 14 1.4430 1.100 -2.076201 0.557715 -0.881438 15 H 15 1.4430 1.100 -0.297790 1.503752 -2.170322 16 H 16 1.4430 1.100 -0.334450 2.298985 -0.659499 17 H 17 1.4430 1.100 2.021951 1.870074 -0.962601 18 H 18 1.4430 1.100 1.741497 0.276736 -1.636599 19 H 19 1.4430 1.100 2.654731 0.003789 0.620334 20 H 20 1.4430 1.100 1.456917 1.085920 1.302257 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.34D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000021 -0.000034 -0.000158 Rot= 1.000000 0.000162 0.000085 -0.000031 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5938947. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 1390. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1390 934. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 1390. Iteration 1 A^-1*A deviation from orthogonality is 4.90D-15 for 977 966. Error on total polarization charges = 0.00972 SCF Done: E(RB3LYP) = -274.435972344 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.77876247D+02 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 -0.000234122 0.001197738 0.001468353 2 1 -0.000038178 0.000020806 -0.000090986 3 6 -0.000374323 0.000425281 0.000248201 4 6 -0.000060710 -0.000681958 -0.000309111 5 6 0.000094567 0.000125171 -0.000187395 6 6 0.000282745 -0.000584884 -0.000608205 7 6 0.000071241 0.000056792 0.000219285 8 1 0.000065809 -0.000002638 0.000052534 9 1 -0.000023849 0.000030012 0.000031740 10 6 0.000234062 -0.000437604 -0.000567851 11 1 0.000025896 -0.000060198 -0.000134535 12 1 0.000087939 -0.000055548 -0.000007714 13 1 -0.000036298 0.000001915 -0.000027728 14 1 -0.000038958 0.000262935 0.000328742 15 1 -0.000027906 -0.000351920 -0.000043465 16 1 0.000107394 0.000139596 -0.000375764 17 1 0.000044072 -0.000102716 -0.000100245 18 1 -0.000043643 -0.000141287 0.000037823 19 1 -0.000024514 0.000090305 0.000096254 20 1 -0.000111224 0.000068202 -0.000029932 ------------------------------------------------------------------- Cartesian Forces: Max 0.001468353 RMS 0.000333753 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000242( 1) 3 C 1 -0.001159( 2) 2 0.003561( 20) 4 C 3 0.001095( 3) 2 -0.001923( 21) 1 -0.001493( 38) 0 5 C 1 0.000304( 4) 4 0.003607( 22) 3 -0.004917( 39) 0 6 C 1 -0.000636( 5) 5 -0.001033( 23) 4 -0.007300( 40) 0 7 C 3 -0.000090( 6) 4 0.001621( 24) 6 -0.000485( 41) 0 8 H 7 -0.000020( 7) 3 -0.000053( 25) 6 0.000150( 42) 0 9 H 7 0.000078( 8) 3 -0.000070( 26) 6 0.000260( 43) 0 10 C 6 0.000129( 9) 1 -0.001216( 27) 2 0.002419( 44) 0 11 H 10 -0.000035( 10) 6 0.000057( 28) 9 0.000454( 45) 0 12 H 10 0.000057( 11) 6 -0.000078( 29) 11 0.000151( 46) 0 13 H 10 -0.000031( 12) 6 0.000063( 30) 11 0.000028( 47) 0 14 H 1 -0.000236( 13) 5 0.000069( 31) 6 -0.000632( 48) 0 15 H 5 -0.000074( 14) 1 -0.000527( 32) 4 -0.000448( 49) 0 16 H 5 -0.000157( 15) 1 0.000673( 33) 4 -0.000421( 50) 0 17 H 4 -0.000051( 16) 3 0.000127( 34) 5 0.000243( 51) 0 18 H 4 0.000048( 17) 3 -0.000234( 35) 5 0.000173( 52) 0 19 H 3 -0.000049( 18) 4 0.000128( 36) 7 0.000213( 53) 0 20 H 3 0.000036( 19) 4 -0.000186( 37) 7 0.000179( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007300018 RMS 0.001525806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 100 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 2.31995 # OF POINTS ALONG THE PATH = 91 # 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 -1.044003 0.428117 -0.558598 2 1 0 -1.089534 0.308745 1.231062 3 6 0 1.619131 0.337637 0.521793 4 6 0 1.414908 0.968606 -0.858561 5 6 0 -0.051998 1.326731 -1.115718 6 6 0 -0.788725 -0.508466 0.489760 7 6 0 0.682337 -0.852835 0.747650 8 1 0 0.944559 -1.677590 0.078241 9 1 0 0.777769 -1.232683 1.765630 10 6 0 -1.802981 -1.635418 0.695912 11 1 0 -2.827067 -1.283592 0.569928 12 1 0 -1.614387 -2.431169 -0.025812 13 1 0 -1.695380 -2.047391 1.698191 14 1 0 -2.078043 0.566182 -0.871120 15 1 0 -0.298872 1.492812 -2.172686 16 1 0 -0.331194 2.304591 -0.670920 17 1 0 2.023484 1.866722 -0.965964 18 1 0 1.739992 0.271974 -1.635441 19 1 0 2.654005 0.006705 0.623471 20 1 0 1.453307 1.088222 1.301332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.794215 0.000000 3 C 2.875363 2.800136 0.000000 4 C 2.535419 3.327788 1.531407 0.000000 5 C 1.449815 2.760463 2.540161 1.531729 0.000000 6 C 1.428779 1.143612 2.552388 2.975854 2.547210 7 C 2.515426 2.173127 1.531606 2.536576 2.960050 8 H 2.965458 3.067908 2.170927 2.846257 3.382988 9 H 3.388089 2.479634 2.172769 3.483963 3.942243 10 C 2.531406 2.138962 3.953999 4.421779 3.888736 11 H 2.717137 2.447785 4.732798 5.010721 4.166077 12 H 2.963902 3.059793 4.292062 4.629101 4.213167 13 H 3.412554 2.477223 4.249500 5.030617 4.690787 14 H 1.089023 2.337219 3.957465 3.516078 2.177871 15 H 2.072215 3.689534 3.503338 2.222331 1.098049 16 H 2.010440 2.859374 3.015831 2.206567 1.109958 17 H 3.412478 4.116442 2.171410 1.090189 2.149800 18 H 2.989080 4.027954 2.161614 1.092940 2.143327 19 H 3.905143 3.804534 1.091247 2.158016 3.477025 20 H 3.183023 2.660558 1.094787 2.163544 2.857440 6 7 8 9 10 6 C 0.000000 7 C 1.532684 0.000000 8 H 2.130838 1.094116 0.000000 9 H 2.146214 1.090723 1.753009 0.000000 10 C 1.530109 2.606130 2.816428 2.822545 0.000000 11 H 2.182220 3.540205 3.823892 3.798307 1.090140 12 H 2.155069 2.892114 2.669628 3.219945 1.090721 13 H 2.156528 2.825602 3.119337 2.604757 1.088973 14 H 2.160834 3.500531 3.882257 4.282993 2.716301 15 H 3.366555 3.872104 4.082186 4.908952 4.503001 16 H 3.077305 3.606788 4.248123 4.436089 4.422449 17 H 3.958430 3.482978 3.849232 4.315058 5.446893 18 H 3.394109 2.839534 2.714815 3.841504 4.650377 19 H 3.483629 2.154462 2.460962 2.522077 4.750425 20 H 2.869629 2.160709 3.066675 2.461408 4.288142 11 12 13 14 15 11 H 0.000000 12 H 1.772690 0.000000 13 H 1.771181 1.768059 0.000000 14 H 2.461569 3.148593 3.684908 0.000000 15 H 4.649959 4.662325 5.428347 2.391269 0.000000 16 H 4.543583 4.948755 5.139400 2.472575 1.707434 17 H 5.984253 5.708753 6.020626 4.303826 2.643732 18 H 5.304853 4.598886 5.319242 3.904886 2.436399 19 H 5.631153 4.958223 4.928639 4.993906 4.329722 20 H 4.947935 4.853677 4.461367 4.178817 3.911857 16 17 18 19 20 16 H 0.000000 17 H 2.413149 0.000000 18 H 3.058046 1.752651 0.000000 19 H 3.983358 2.526564 2.451218 0.000000 20 H 2.924684 2.464101 3.061550 1.752384 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3489961 2.1987080 1.5836490 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.2626671236 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.044003 0.428117 -0.558598 2 H 2 1.4430 1.100 -1.089534 0.308745 1.231062 3 C 3 1.9255 1.100 1.619131 0.337637 0.521793 4 C 4 1.9255 1.100 1.414908 0.968606 -0.858561 5 C 5 1.9255 1.100 -0.051998 1.326731 -1.115718 6 C 6 1.9255 1.100 -0.788725 -0.508466 0.489760 7 C 7 1.9255 1.100 0.682337 -0.852835 0.747650 8 H 8 1.4430 1.100 0.944559 -1.677590 0.078241 9 H 9 1.4430 1.100 0.777769 -1.232683 1.765630 10 C 10 1.9255 1.100 -1.802981 -1.635418 0.695912 11 H 11 1.4430 1.100 -2.827067 -1.283592 0.569928 12 H 12 1.4430 1.100 -1.614387 -2.431169 -0.025812 13 H 13 1.4430 1.100 -1.695380 -2.047391 1.698191 14 H 14 1.4430 1.100 -2.078043 0.566182 -0.871120 15 H 15 1.4430 1.100 -0.298872 1.492812 -2.172686 16 H 16 1.4430 1.100 -0.331194 2.304591 -0.670920 17 H 17 1.4430 1.100 2.023484 1.866722 -0.965964 18 H 18 1.4430 1.100 1.739992 0.271974 -1.635441 19 H 19 1.4430 1.100 2.654005 0.006705 0.623471 20 H 20 1.4430 1.100 1.453307 1.088222 1.301332 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.33D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000022 -0.000036 -0.000160 Rot= 1.000000 0.000166 0.000089 -0.000033 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5922075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1393. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 1388 938. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1393. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-14 for 976 965. Error on total polarization charges = 0.00972 SCF Done: E(RB3LYP) = -274.436036752 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.79436970D+02 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 -0.000214654 0.001071473 0.001303519 2 1 -0.000032148 0.000027055 -0.000087331 3 6 -0.000340402 0.000397291 0.000226891 4 6 -0.000060988 -0.000648828 -0.000290206 5 6 0.000058791 0.000184247 -0.000153935 6 6 0.000248295 -0.000528005 -0.000572424 7 6 0.000067325 0.000064691 0.000213088 8 1 0.000060915 -0.000001031 0.000052234 9 1 -0.000024518 0.000030156 0.000030757 10 6 0.000222529 -0.000391291 -0.000516854 11 1 0.000026232 -0.000056917 -0.000120729 12 1 0.000078876 -0.000048326 -0.000006562 13 1 -0.000030828 0.000001100 -0.000027406 14 1 -0.000010148 0.000223064 0.000293209 15 1 -0.000022237 -0.000317886 0.000005064 16 1 0.000108703 0.000081750 -0.000346223 17 1 0.000039915 -0.000102743 -0.000096771 18 1 -0.000049540 -0.000131701 0.000037783 19 1 -0.000025198 0.000083863 0.000087328 20 1 -0.000100919 0.000062038 -0.000031434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303519 RMS 0.000302115 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000240( 1) 3 C 1 -0.001084( 2) 2 0.003183( 20) 4 C 3 0.000984( 3) 2 -0.001898( 21) 1 -0.001350( 38) 0 5 C 1 0.000282( 4) 4 0.003391( 22) 3 -0.004630( 39) 0 6 C 1 -0.000602( 5) 5 -0.000999( 23) 4 -0.006595( 40) 0 7 C 3 -0.000093( 6) 4 0.001530( 24) 6 -0.000493( 41) 0 8 H 7 -0.000022( 7) 3 -0.000048( 25) 6 0.000142( 42) 0 9 H 7 0.000070( 8) 3 -0.000064( 26) 6 0.000241( 43) 0 10 C 6 0.000104( 9) 1 -0.001092( 27) 2 0.002218( 44) 0 11 H 10 -0.000036( 10) 6 0.000054( 28) 9 0.000402( 45) 0 12 H 10 0.000050( 11) 6 -0.000072( 29) 11 0.000135( 46) 0 13 H 10 -0.000029( 12) 6 0.000056( 30) 11 0.000021( 47) 0 14 H 1 -0.000227( 13) 5 0.000063( 31) 6 -0.000524( 48) 0 15 H 5 -0.000108( 14) 1 -0.000463( 32) 4 -0.000376( 49) 0 16 H 5 -0.000181( 15) 1 0.000579( 33) 4 -0.000340( 50) 0 17 H 4 -0.000054( 16) 3 0.000123( 34) 5 0.000234( 51) 0 18 H 4 0.000041( 17) 3 -0.000217( 35) 5 0.000177( 52) 0 19 H 3 -0.000047( 18) 4 0.000116( 36) 7 0.000195( 53) 0 20 H 3 0.000029( 19) 4 -0.000175( 37) 7 0.000162( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006594538 RMS 0.001401464 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 100 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 2.38440 # OF POINTS ALONG THE PATH = 92 # 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 -1.044555 0.431266 -0.554681 2 1 0 -1.090771 0.309648 1.227781 3 6 0 1.618090 0.338847 0.522471 4 6 0 1.414678 0.966596 -0.859457 5 6 0 -0.051729 1.327124 -1.116025 6 6 0 -0.787946 -0.510073 0.488011 7 6 0 0.682529 -0.852606 0.748340 8 1 0 0.946757 -1.677707 0.080124 9 1 0 0.776902 -1.231525 1.766802 10 6 0 -1.802287 -1.636592 0.694348 11 1 0 -2.826270 -1.285555 0.565590 12 1 0 -1.611491 -2.432969 -0.026139 13 1 0 -1.696429 -2.047359 1.697285 14 1 0 -2.079725 0.574344 -0.861037 15 1 0 -0.300057 1.482024 -2.174735 16 1 0 -0.327789 2.310007 -0.682069 17 1 0 2.025121 1.863113 -0.969586 18 1 0 1.738183 0.266924 -1.634254 19 1 0 2.653252 0.009694 0.626658 20 1 0 1.449649 1.090632 1.300328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.787204 0.000000 3 C 2.873756 2.799329 0.000000 4 C 2.535211 3.326472 1.531395 0.000000 5 C 1.450301 2.758314 2.539618 1.531717 0.000000 6 C 1.427996 1.144948 2.551639 2.974520 2.547595 7 C 2.515752 2.173774 1.531617 2.535853 2.960780 8 H 2.969187 3.068912 2.170910 2.845014 3.384784 9 H 3.387014 2.480718 2.173021 3.483637 3.942589 10 C 2.531850 2.139780 3.953590 4.420380 3.889154 11 H 2.716061 2.448495 4.732111 5.008850 4.165574 12 H 2.967257 3.060296 4.291169 4.627003 4.214144 13 H 3.411726 2.478455 4.249729 5.029894 4.691150 14 H 1.088991 2.326211 3.955172 3.516349 2.178179 15 H 2.069527 3.684672 3.501580 2.221697 1.098420 16 H 2.014858 2.868991 3.020403 2.207354 1.109318 17 H 3.412513 4.117094 2.171473 1.090189 2.149892 18 H 2.989334 4.024431 2.161263 1.092935 2.143915 19 H 3.904749 3.803818 1.091219 2.158302 3.476995 20 H 3.177558 2.658747 1.094812 2.163626 2.854615 6 7 8 9 10 6 C 0.000000 7 C 1.532121 0.000000 8 H 2.130478 1.094130 0.000000 9 H 2.145821 1.090757 1.752944 0.000000 10 C 1.529872 2.606119 2.817127 2.822491 0.000000 11 H 2.182237 3.540129 3.824290 3.798511 1.090113 12 H 2.154090 2.891347 2.669521 3.219088 1.090743 13 H 2.156602 2.826194 3.120622 2.605338 1.088954 14 H 2.159765 3.500904 3.888073 4.281007 2.717431 15 H 3.361056 3.867859 4.077111 4.904987 4.496008 16 H 3.087667 3.615099 4.255264 4.445196 4.432190 17 H 3.958528 3.482665 3.847359 4.315397 5.446619 18 H 3.389551 2.836283 2.710542 3.838826 4.645501 19 H 3.482991 2.154558 2.461330 2.522150 4.750439 20 H 2.868614 2.160866 3.066839 2.462235 4.287196 11 12 13 14 15 11 H 0.000000 12 H 1.772678 0.000000 13 H 1.771333 1.768078 0.000000 14 H 2.460045 3.155983 3.683104 0.000000 15 H 4.642265 4.654405 5.422078 2.391004 0.000000 16 H 4.552706 4.957213 5.149868 2.472617 1.707154 17 H 5.983885 5.707132 6.021123 4.303774 2.646520 18 H 5.299409 4.593013 5.315225 3.907530 2.433723 19 H 5.630858 4.957901 4.929243 4.993310 4.328694 20 H 4.946675 4.852407 4.461207 4.170675 3.910335 16 17 18 19 20 16 H 0.000000 17 H 2.412171 0.000000 18 H 3.057627 1.752694 0.000000 19 H 3.986329 2.525412 2.452599 0.000000 20 H 2.928491 2.465847 3.061620 1.752404 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3483045 2.1992114 1.5841716 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.2873365076 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.044555 0.431266 -0.554681 2 H 2 1.4430 1.100 -1.090771 0.309648 1.227781 3 C 3 1.9255 1.100 1.618090 0.338847 0.522471 4 C 4 1.9255 1.100 1.414678 0.966596 -0.859457 5 C 5 1.9255 1.100 -0.051729 1.327124 -1.116025 6 C 6 1.9255 1.100 -0.787946 -0.510073 0.488011 7 C 7 1.9255 1.100 0.682529 -0.852606 0.748340 8 H 8 1.4430 1.100 0.946757 -1.677707 0.080124 9 H 9 1.4430 1.100 0.776902 -1.231525 1.766802 10 C 10 1.9255 1.100 -1.802287 -1.636592 0.694348 11 H 11 1.4430 1.100 -2.826270 -1.285555 0.565590 12 H 12 1.4430 1.100 -1.611491 -2.432969 -0.026139 13 H 13 1.4430 1.100 -1.696429 -2.047359 1.697285 14 H 14 1.4430 1.100 -2.079725 0.574344 -0.861037 15 H 15 1.4430 1.100 -0.300057 1.482024 -2.174735 16 H 16 1.4430 1.100 -0.327789 2.310007 -0.682069 17 H 17 1.4430 1.100 2.025121 1.863113 -0.969586 18 H 18 1.4430 1.100 1.738183 0.266924 -1.634254 19 H 19 1.4430 1.100 2.653252 0.009694 0.626658 20 H 20 1.4430 1.100 1.449649 1.090632 1.300328 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.32D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000020 -0.000043 -0.000160 Rot= 1.000000 0.000173 0.000093 -0.000037 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5913648. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1403. Iteration 1 A*A^-1 deviation from orthogonality is 1.53D-15 for 1131 799. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1403. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 980 964. Error on total polarization charges = 0.00972 SCF Done: E(RB3LYP) = -274.436094328 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.80945629D+02 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 -0.000185257 0.000938489 0.001150829 2 1 -0.000027486 0.000031662 -0.000084425 3 6 -0.000306378 0.000366330 0.000203064 4 6 -0.000063472 -0.000609181 -0.000270837 5 6 0.000045842 0.000195979 -0.000111511 6 6 0.000220278 -0.000475906 -0.000536101 7 6 0.000059048 0.000073938 0.000209729 8 1 0.000055351 -0.000000635 0.000051213 9 1 -0.000024453 0.000030718 0.000029904 10 6 0.000210771 -0.000346045 -0.000463556 11 1 0.000024118 -0.000052243 -0.000107569 12 1 0.000070885 -0.000042579 -0.000005693 13 1 -0.000025319 0.000000832 -0.000024960 14 1 -0.000004586 0.000190740 0.000255813 15 1 -0.000020770 -0.000279437 0.000018192 16 1 0.000100945 0.000065731 -0.000305646 17 1 0.000036427 -0.000099428 -0.000091882 18 1 -0.000052238 -0.000121982 0.000035761 19 1 -0.000023501 0.000076048 0.000078365 20 1 -0.000090205 0.000056968 -0.000030690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150829 RMS 0.000270697 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000231( 1) 3 C 1 -0.001005( 2) 2 0.002832( 20) 4 C 3 0.000883( 3) 2 -0.001829( 21) 1 -0.001278( 38) 0 5 C 1 0.000267( 4) 4 0.003148( 22) 3 -0.004271( 39) 0 6 C 1 -0.000563( 5) 5 -0.000972( 23) 4 -0.005918( 40) 0 7 C 3 -0.000093( 6) 4 0.001444( 24) 6 -0.000520( 41) 0 8 H 7 -0.000022( 7) 3 -0.000041( 25) 6 0.000133( 42) 0 9 H 7 0.000063( 8) 3 -0.000059( 26) 6 0.000224( 43) 0 10 C 6 0.000081( 9) 1 -0.000959( 27) 2 0.002009( 44) 0 11 H 10 -0.000033( 10) 6 0.000051( 28) 9 0.000356( 45) 0 12 H 10 0.000044( 11) 6 -0.000065( 29) 11 0.000120( 46) 0 13 H 10 -0.000026( 12) 6 0.000047( 30) 11 0.000015( 47) 0 14 H 1 -0.000200( 13) 5 0.000058( 31) 6 -0.000448( 48) 0 15 H 5 -0.000108( 14) 1 -0.000407( 32) 4 -0.000319( 49) 0 16 H 5 -0.000166( 15) 1 0.000511( 33) 4 -0.000288( 50) 0 17 H 4 -0.000053( 16) 3 0.000118( 34) 5 0.000222( 51) 0 18 H 4 0.000036( 17) 3 -0.000199( 35) 5 0.000176( 52) 0 19 H 3 -0.000044( 18) 4 0.000103( 36) 7 0.000176( 53) 0 20 H 3 0.000025( 19) 4 -0.000162( 37) 7 0.000144( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005918398 RMS 0.001276767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 100 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06444 NET REACTION COORDINATE UP TO THIS POINT = 2.44884 # OF POINTS ALONG THE PATH = 93 # 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 -1.045086 0.434359 -0.550810 2 1 0 -1.091994 0.310808 1.224192 3 6 0 1.617041 0.340092 0.523150 4 6 0 1.414411 0.964487 -0.860388 5 6 0 -0.051480 1.327611 -1.116231 6 6 0 -0.787166 -0.511704 0.486169 7 6 0 0.682714 -0.852319 0.749104 8 1 0 0.949003 -1.677838 0.082201 9 1 0 0.775930 -1.230197 1.768097 10 6 0 -1.801551 -1.637757 0.692782 11 1 0 -2.825445 -1.287569 0.561259 12 1 0 -1.608556 -2.434766 -0.026455 13 1 0 -1.697396 -2.047320 1.696369 14 1 0 -2.081303 0.582223 -0.851179 15 1 0 -0.301313 1.471395 -2.176533 16 1 0 -0.324260 2.315331 -0.692994 17 1 0 2.026848 1.859277 -0.973433 18 1 0 1.736096 0.261627 -1.633048 19 1 0 2.652481 0.012717 0.629862 20 1 0 1.445991 1.093137 1.299251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.779915 0.000000 3 C 2.872141 2.798427 0.000000 4 C 2.534956 3.324882 1.531373 0.000000 5 C 1.450811 2.755746 2.539040 1.531715 0.000000 6 C 1.427194 1.146352 2.550909 2.973096 2.547940 7 C 2.516070 2.174434 1.531623 2.535080 2.961522 8 H 2.972956 3.069939 2.170887 2.843758 3.386728 9 H 3.385879 2.481868 2.173286 3.483279 3.942884 10 C 2.532276 2.140741 3.953156 4.418871 3.889561 11 H 2.715034 2.449314 4.731429 5.006917 4.165095 12 H 2.970576 3.060903 4.290266 4.624791 4.215160 13 H 3.410872 2.479965 4.249903 5.029049 4.691473 14 H 1.088959 2.315073 3.952867 3.516564 2.178540 15 H 2.066789 3.679276 3.499745 2.221013 1.098786 16 H 2.019372 2.878043 3.024769 2.208117 1.108661 17 H 3.412592 4.117583 2.171549 1.090187 2.150002 18 H 2.989323 4.020490 2.160907 1.092930 2.144493 19 H 3.904327 3.803049 1.091191 2.158594 3.476951 20 H 3.172094 2.656886 1.094837 2.163698 2.851657 6 7 8 9 10 6 C 0.000000 7 C 1.531568 0.000000 8 H 2.130104 1.094144 0.000000 9 H 2.145424 1.090792 1.752878 0.000000 10 C 1.529595 2.606081 2.817794 2.822379 0.000000 11 H 2.182243 3.540043 3.824691 3.798638 1.090086 12 H 2.153052 2.890597 2.669430 3.218258 1.090766 13 H 2.156668 2.826705 3.121775 2.605797 1.088934 14 H 2.158695 3.501229 3.893819 4.278931 2.718526 15 H 3.355401 3.863588 4.072203 4.900934 4.488932 16 H 3.097876 3.623210 4.262338 4.454005 4.441809 17 H 3.958619 3.482325 3.845425 4.315743 5.446298 18 H 3.384668 2.832868 2.706127 3.836046 4.640269 19 H 3.482361 2.154643 2.461655 2.522272 4.750413 20 H 2.867683 2.161031 3.067003 2.463063 4.286271 11 12 13 14 15 11 H 0.000000 12 H 1.772649 0.000000 13 H 1.771494 1.768087 0.000000 14 H 2.458627 3.163206 3.681288 0.000000 15 H 4.634504 4.646484 5.415697 2.390723 0.000000 16 H 4.561794 4.965592 5.160163 2.473031 1.706939 17 H 5.983533 5.705413 6.021573 4.303803 2.649195 18 H 5.293642 4.586761 5.310850 3.909813 2.431038 19 H 5.630552 4.957556 4.929769 4.992647 4.327643 20 H 4.945458 4.851171 4.461060 4.162593 3.908609 16 17 18 19 20 16 H 0.000000 17 H 2.411295 0.000000 18 H 3.057199 1.752744 0.000000 19 H 3.989107 2.524234 2.454074 0.000000 20 H 2.931994 2.467683 3.061690 1.752429 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3476387 2.1997718 1.5847396 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.3146747664 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.045086 0.434359 -0.550810 2 H 2 1.4430 1.100 -1.091994 0.310808 1.224192 3 C 3 1.9255 1.100 1.617041 0.340092 0.523150 4 C 4 1.9255 1.100 1.414411 0.964487 -0.860388 5 C 5 1.9255 1.100 -0.051480 1.327611 -1.116231 6 C 6 1.9255 1.100 -0.787166 -0.511704 0.486169 7 C 7 1.9255 1.100 0.682714 -0.852319 0.749104 8 H 8 1.4430 1.100 0.949003 -1.677838 0.082201 9 H 9 1.4430 1.100 0.775930 -1.230197 1.768097 10 C 10 1.9255 1.100 -1.801551 -1.637757 0.692782 11 H 11 1.4430 1.100 -2.825445 -1.287569 0.561259 12 H 12 1.4430 1.100 -1.608556 -2.434766 -0.026455 13 H 13 1.4430 1.100 -1.697396 -2.047320 1.696369 14 H 14 1.4430 1.100 -2.081303 0.582223 -0.851179 15 H 15 1.4430 1.100 -0.301313 1.471395 -2.176533 16 H 16 1.4430 1.100 -0.324260 2.315331 -0.692994 17 H 17 1.4430 1.100 2.026848 1.859277 -0.973433 18 H 18 1.4430 1.100 1.736096 0.261627 -1.633048 19 H 19 1.4430 1.100 2.652481 0.012717 0.629862 20 H 20 1.4430 1.100 1.445991 1.093137 1.299251 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.32D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000019 -0.000047 -0.000160 Rot= 1.000000 0.000182 0.000098 -0.000040 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5905227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1398. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1385 919. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1398. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-14 for 974 963. Error on total polarization charges = 0.00972 SCF Done: E(RB3LYP) = -274.436145511 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.82404959D+02 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 -0.000162665 0.000817129 0.001012080 2 1 -0.000023274 0.000033972 -0.000084103 3 6 -0.000271228 0.000333001 0.000178589 4 6 -0.000063726 -0.000563313 -0.000249601 5 6 0.000034992 0.000200524 -0.000081117 6 6 0.000194232 -0.000428573 -0.000501312 7 6 0.000049658 0.000081885 0.000206639 8 1 0.000049882 -0.000000627 0.000050550 9 1 -0.000024444 0.000031477 0.000029121 10 6 0.000197730 -0.000303134 -0.000407047 11 1 0.000022335 -0.000047892 -0.000093575 12 1 0.000063278 -0.000037799 -0.000004030 13 1 -0.000020506 0.000001221 -0.000021931 14 1 0.000000104 0.000162061 0.000219497 15 1 -0.000017841 -0.000244552 0.000028481 16 1 0.000092789 0.000050870 -0.000269964 17 1 0.000032451 -0.000094889 -0.000085758 18 1 -0.000053031 -0.000110996 0.000033673 19 1 -0.000021448 0.000067816 0.000069282 20 1 -0.000079287 0.000051820 -0.000029473 ------------------------------------------------------------------- Cartesian Forces: Max 0.001012080 RMS 0.000241342 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000214( 1) 3 C 1 -0.000920( 2) 2 0.002495( 20) 4 C 3 0.000788( 3) 2 -0.001728( 21) 1 -0.001244( 38) 0 5 C 1 0.000250( 4) 4 0.002890( 22) 3 -0.003862( 39) 0 6 C 1 -0.000517( 5) 5 -0.000946( 23) 4 -0.005251( 40) 0 7 C 3 -0.000091( 6) 4 0.001364( 24) 6 -0.000553( 41) 0 8 H 7 -0.000023( 7) 3 -0.000033( 25) 6 0.000126( 42) 0 9 H 7 0.000056( 8) 3 -0.000055( 26) 6 0.000208( 43) 0 10 C 6 0.000062( 9) 1 -0.000810( 27) 2 0.001794( 44) 0 11 H 10 -0.000031( 10) 6 0.000048( 28) 9 0.000313( 45) 0 12 H 10 0.000039( 11) 6 -0.000058( 29) 11 0.000109( 46) 0 13 H 10 -0.000023( 12) 6 0.000038( 30) 11 0.000011( 47) 0 14 H 1 -0.000174( 13) 5 0.000050( 31) 6 -0.000378( 48) 0 15 H 5 -0.000106( 14) 1 -0.000353( 32) 4 -0.000271( 49) 0 16 H 5 -0.000152( 15) 1 0.000448( 33) 4 -0.000244( 50) 0 17 H 4 -0.000052( 16) 3 0.000110( 34) 5 0.000207( 51) 0 18 H 4 0.000030( 17) 3 -0.000180( 35) 5 0.000170( 52) 0 19 H 3 -0.000039( 18) 4 0.000091( 36) 7 0.000156( 53) 0 20 H 3 0.000022( 19) 4 -0.000149( 37) 7 0.000126( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005250878 RMS 0.001150206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 100 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06444 NET REACTION COORDINATE UP TO THIS POINT = 2.51328 # OF POINTS ALONG THE PATH = 94 # 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 -1.045605 0.437390 -0.546994 2 1 0 -1.093221 0.312251 1.220226 3 6 0 1.615998 0.341362 0.523820 4 6 0 1.414112 0.962297 -0.861347 5 6 0 -0.051247 1.328182 -1.116351 6 6 0 -0.786387 -0.513369 0.484216 7 6 0 0.682885 -0.851967 0.749954 8 1 0 0.951291 -1.678000 0.084515 9 1 0 0.774831 -1.228663 1.769539 10 6 0 -1.800774 -1.638911 0.691245 11 1 0 -2.824594 -1.289635 0.556997 12 1 0 -1.605604 -2.436576 -0.026717 13 1 0 -1.698256 -2.047249 1.695480 14 1 0 -2.082783 0.589819 -0.841586 15 1 0 -0.302603 1.460888 -2.178112 16 1 0 -0.320624 2.320577 -0.703764 17 1 0 2.028647 1.855248 -0.977465 18 1 0 1.733766 0.256136 -1.631829 19 1 0 2.651698 0.015739 0.633052 20 1 0 1.442378 1.095720 1.298107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.772285 0.000000 3 C 2.870539 2.797444 0.000000 4 C 2.534669 3.322983 1.531341 0.000000 5 C 1.451352 2.752710 2.538440 1.531723 0.000000 6 C 1.426369 1.147826 2.550213 2.971586 2.548245 7 C 2.516385 2.175112 1.531623 2.534272 2.962278 8 H 2.976789 3.070988 2.170863 2.842538 3.388847 9 H 3.384678 2.483098 2.173558 3.482893 3.943122 10 C 2.532696 2.141842 3.952701 4.417275 3.889973 11 H 2.714077 2.450217 4.730761 5.004949 4.164674 12 H 2.973881 3.061609 4.289376 4.622513 4.216245 13 H 3.409996 2.481769 4.250003 5.028077 4.691755 14 H 1.088925 2.303768 3.950575 3.516732 2.178948 15 H 2.064012 3.673301 3.497829 2.220264 1.099149 16 H 2.023997 2.886523 3.028987 2.208861 1.107989 17 H 3.412719 4.117857 2.171633 1.090184 2.150127 18 H 2.989083 4.016120 2.160546 1.092925 2.145057 19 H 3.903888 3.802250 1.091163 2.158892 3.476898 20 H 3.166679 2.655023 1.094861 2.163756 2.848607 6 7 8 9 10 6 C 0.000000 7 C 1.531022 0.000000 8 H 2.129707 1.094158 0.000000 9 H 2.145018 1.090828 1.752811 0.000000 10 C 1.529277 2.606011 2.818424 2.822191 0.000000 11 H 2.182240 3.539943 3.825098 3.798662 1.090056 12 H 2.151951 2.889876 2.669367 3.217461 1.090793 13 H 2.156723 2.827110 3.122764 2.606094 1.088916 14 H 2.157641 3.501524 3.899522 4.276775 2.719622 15 H 3.349586 3.859282 4.067474 4.896784 4.481795 16 H 3.107970 3.631166 4.269399 4.462550 4.451341 17 H 3.958696 3.481963 3.843480 4.316086 5.445936 18 H 3.379490 2.829334 2.701663 3.833208 4.634744 19 H 3.481743 2.154716 2.461915 2.522453 4.750343 20 H 2.866876 2.161200 3.067164 2.463864 4.285385 11 12 13 14 15 11 H 0.000000 12 H 1.772606 0.000000 13 H 1.771654 1.768084 0.000000 14 H 2.457370 3.170296 3.679497 0.000000 15 H 4.626730 4.638592 5.409213 2.390419 0.000000 16 H 4.570887 4.973938 5.170313 2.473806 1.706778 17 H 5.983211 5.703636 6.021954 4.303909 2.651754 18 H 5.287628 4.580226 5.306160 3.911761 2.428302 19 H 5.630235 4.957193 4.930190 4.991937 4.326544 20 H 4.944311 4.849997 4.460913 4.154634 3.906713 16 17 18 19 20 16 H 0.000000 17 H 2.410502 0.000000 18 H 3.056753 1.752800 0.000000 19 H 3.991748 2.523044 2.455621 0.000000 20 H 2.935292 2.469580 3.061754 1.752459 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3469916 2.2003788 1.5853394 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.3442132232 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.045605 0.437390 -0.546994 2 H 2 1.4430 1.100 -1.093221 0.312251 1.220226 3 C 3 1.9255 1.100 1.615998 0.341362 0.523820 4 C 4 1.9255 1.100 1.414112 0.962297 -0.861347 5 C 5 1.9255 1.100 -0.051247 1.328182 -1.116351 6 C 6 1.9255 1.100 -0.786387 -0.513369 0.484216 7 C 7 1.9255 1.100 0.682885 -0.851967 0.749954 8 H 8 1.4430 1.100 0.951291 -1.678000 0.084515 9 H 9 1.4430 1.100 0.774831 -1.228663 1.769539 10 C 10 1.9255 1.100 -1.800774 -1.638911 0.691245 11 H 11 1.4430 1.100 -2.824594 -1.289635 0.556997 12 H 12 1.4430 1.100 -1.605604 -2.436576 -0.026717 13 H 13 1.4430 1.100 -1.698256 -2.047249 1.695480 14 H 14 1.4430 1.100 -2.082783 0.589819 -0.841586 15 H 15 1.4430 1.100 -0.302603 1.460888 -2.178112 16 H 16 1.4430 1.100 -0.320624 2.320577 -0.703764 17 H 17 1.4430 1.100 2.028647 1.855248 -0.977465 18 H 18 1.4430 1.100 1.733766 0.256136 -1.631829 19 H 19 1.4430 1.100 2.651698 0.015739 0.633052 20 H 20 1.4430 1.100 1.442378 1.095720 1.298107 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.31D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000018 -0.000049 -0.000160 Rot= 1.000000 0.000196 0.000104 -0.000044 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5930508. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 1383. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1383 888. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 1383. Iteration 1 A^-1*A deviation from orthogonality is 1.21D-14 for 973 962. Error on total polarization charges = 0.00972 SCF Done: E(RB3LYP) = -274.436190734 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.83817365D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=653394286. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 8.89D-02 1.04D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 5.02D-03 9.08D-03. 57 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 4.60D-05 1.19D-03. 57 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 1.36D-07 4.40D-05. 57 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 1.88D-10 1.20D-06. 33 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 2.54D-13 6.55D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 2.83D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 320 with 63 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 -0.000141887 0.000708934 0.000879173 2 1 -0.000020127 0.000037423 -0.000083045 3 6 -0.000236435 0.000298572 0.000154554 4 6 -0.000061711 -0.000512682 -0.000226782 5 6 0.000026026 0.000198514 -0.000062936 6 6 0.000169717 -0.000386718 -0.000470524 7 6 0.000039481 0.000088009 0.000202703 8 1 0.000044503 -0.000000772 0.000050060 9 1 -0.000024580 0.000032251 0.000028257 10 6 0.000183868 -0.000262854 -0.000346724 11 1 0.000020172 -0.000042820 -0.000080780 12 1 0.000055615 -0.000033732 -0.000001681 13 1 -0.000015657 0.000002003 -0.000018081 14 1 0.000004013 0.000134775 0.000186888 15 1 -0.000014937 -0.000214407 0.000037281 16 1 0.000083139 0.000036052 -0.000234040 17 1 0.000028115 -0.000089184 -0.000078453 18 1 -0.000052032 -0.000099140 0.000031457 19 1 -0.000019072 0.000059279 0.000060286 20 1 -0.000068211 0.000046497 -0.000027611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000879173 RMS 0.000213556 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000194( 1) 3 C 1 -0.000829( 2) 2 0.002162( 20) 4 C 3 0.000698( 3) 2 -0.001603( 21) 1 -0.001223( 38) 0 5 C 1 0.000226( 4) 4 0.002622( 22) 3 -0.003428( 39) 0 6 C 1 -0.000469( 5) 5 -0.000912( 23) 4 -0.004596( 40) 0 7 C 3 -0.000087( 6) 4 0.001287( 24) 6 -0.000589( 41) 0 8 H 7 -0.000023( 7) 3 -0.000025( 25) 6 0.000119( 42) 0 9 H 7 0.000049( 8) 3 -0.000051( 26) 6 0.000193( 43) 0 10 C 6 0.000045( 9) 1 -0.000650( 27) 2 0.001574( 44) 0 11 H 10 -0.000028( 10) 6 0.000044( 28) 9 0.000274( 45) 0 12 H 10 0.000033( 11) 6 -0.000049( 29) 11 0.000098( 46) 0 13 H 10 -0.000019( 12) 6 0.000028( 30) 11 0.000009( 47) 0 14 H 1 -0.000151( 13) 5 0.000045( 31) 6 -0.000314( 48) 0 15 H 5 -0.000104( 14) 1 -0.000306( 32) 4 -0.000229( 49) 0 16 H 5 -0.000139( 15) 1 0.000383( 33) 4 -0.000202( 50) 0 17 H 4 -0.000051( 16) 3 0.000102( 34) 5 0.000190( 51) 0 18 H 4 0.000025( 17) 3 -0.000160( 35) 5 0.000160( 52) 0 19 H 3 -0.000035( 18) 4 0.000079( 36) 7 0.000136( 53) 0 20 H 3 0.000018( 19) 4 -0.000134( 37) 7 0.000107( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004596492 RMS 0.001023004 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 100 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06444 NET REACTION COORDINATE UP TO THIS POINT = 2.57773 # OF POINTS ALONG THE PATH = 95 # 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 -1.046111 0.440355 -0.543234 2 1 0 -1.094439 0.314130 1.215716 3 6 0 1.614969 0.342647 0.524478 4 6 0 1.413780 0.960047 -0.862320 5 6 0 -0.051032 1.328829 -1.116400 6 6 0 -0.785611 -0.515085 0.482105 7 6 0 0.683031 -0.851541 0.750897 8 1 0 0.953617 -1.678209 0.087114 9 1 0 0.773557 -1.226881 1.771147 10 6 0 -1.799954 -1.640041 0.689778 11 1 0 -2.823716 -1.291739 0.552843 12 1 0 -1.602655 -2.438414 -0.026856 13 1 0 -1.698985 -2.047100 1.694669 14 1 0 -2.084144 0.597055 -0.832302 15 1 0 -0.303934 1.450399 -2.179437 16 1 0 -0.316922 2.325662 -0.714377 17 1 0 2.030484 1.851059 -0.981629 18 1 0 1.731219 0.250518 -1.630596 19 1 0 2.650904 0.018718 0.636188 20 1 0 1.438867 1.098358 1.296908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.764135 0.000000 3 C 2.868955 2.796339 0.000000 4 C 2.534356 3.320633 1.531296 0.000000 5 C 1.451926 2.749013 2.537832 1.531741 0.000000 6 C 1.425498 1.149416 2.549565 2.969985 2.548498 7 C 2.516684 2.175832 1.531619 2.533438 2.963048 8 H 2.980698 3.072083 2.170836 2.841402 3.391171 9 H 3.383374 2.484477 2.173838 3.482482 3.943288 10 C 2.533109 2.143163 3.952224 4.415603 3.890398 11 H 2.713192 2.451248 4.730110 5.002958 4.164315 12 H 2.977196 3.062478 4.288516 4.620218 4.217435 13 H 3.409088 2.484005 4.250003 5.026970 4.691988 14 H 1.088865 2.292147 3.948292 3.516836 2.179392 15 H 2.061111 3.666479 3.495777 2.219410 1.099448 16 H 2.028642 2.894141 3.033037 2.209552 1.107247 17 H 3.412875 4.117720 2.171709 1.090166 2.150255 18 H 2.988638 4.011219 2.160173 1.092908 2.145593 19 H 3.903426 3.801409 1.091133 2.159190 3.476839 20 H 3.161362 2.653158 1.094879 2.163798 2.845518 6 7 8 9 10 6 C 0.000000 7 C 1.530477 0.000000 8 H 2.129270 1.094169 0.000000 9 H 2.144594 1.090864 1.752736 0.000000 10 C 1.528904 2.605894 2.819010 2.821882 0.000000 11 H 2.182216 3.539813 3.825507 3.798532 1.090024 12 H 2.150767 2.889192 2.669350 3.216677 1.090822 13 H 2.156765 2.827379 3.123558 2.606161 1.088897 14 H 2.156551 3.501743 3.905143 4.274476 2.720678 15 H 3.343493 3.854852 4.062865 4.892435 4.474516 16 H 3.117865 3.638894 4.276405 4.470742 4.460699 17 H 3.958730 3.481569 3.841561 4.316405 5.445516 18 H 3.374031 2.825728 2.697254 3.830362 4.628988 19 H 3.481138 2.154769 2.462077 2.522712 4.750210 20 H 2.866253 2.161370 3.067311 2.464605 4.284554 11 12 13 14 15 11 H 0.000000 12 H 1.772541 0.000000 13 H 1.771823 1.768066 0.000000 14 H 2.456245 3.177208 3.677701 0.000000 15 H 4.618872 4.630675 5.402533 2.390004 0.000000 16 H 4.579896 4.982190 5.180217 2.474886 1.706650 17 H 5.982896 5.701831 6.022222 4.304066 2.654200 18 H 5.281419 4.573516 5.301201 3.913356 2.425446 19 H 5.629894 4.956802 4.930468 4.991153 4.325334 20 H 4.943260 4.848915 4.460744 4.146860 3.904646 16 17 18 19 20 16 H 0.000000 17 H 2.409769 0.000000 18 H 3.056233 1.752841 0.000000 19 H 3.994247 2.521850 2.457206 0.000000 20 H 2.938424 2.471497 3.061794 1.752486 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3464128 2.2010405 1.5859711 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.3774208365 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.046111 0.440355 -0.543234 2 H 2 1.4430 1.100 -1.094439 0.314130 1.215716 3 C 3 1.9255 1.100 1.614969 0.342647 0.524478 4 C 4 1.9255 1.100 1.413780 0.960047 -0.862320 5 C 5 1.9255 1.100 -0.051032 1.328829 -1.116400 6 C 6 1.9255 1.100 -0.785611 -0.515085 0.482105 7 C 7 1.9255 1.100 0.683031 -0.851541 0.750897 8 H 8 1.4430 1.100 0.953617 -1.678209 0.087114 9 H 9 1.4430 1.100 0.773557 -1.226881 1.771147 10 C 10 1.9255 1.100 -1.799954 -1.640041 0.689778 11 H 11 1.4430 1.100 -2.823716 -1.291739 0.552843 12 H 12 1.4430 1.100 -1.602655 -2.438414 -0.026856 13 H 13 1.4430 1.100 -1.698985 -2.047100 1.694669 14 H 14 1.4430 1.100 -2.084144 0.597055 -0.832302 15 H 15 1.4430 1.100 -0.303934 1.450399 -2.179437 16 H 16 1.4430 1.100 -0.316922 2.325662 -0.714377 17 H 17 1.4430 1.100 2.030484 1.851059 -0.981629 18 H 18 1.4430 1.100 1.731219 0.250518 -1.630596 19 H 19 1.4430 1.100 2.650904 0.018718 0.636188 20 H 20 1.4430 1.100 1.438867 1.098358 1.296908 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.31D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000016 -0.000052 -0.000159 Rot= 1.000000 0.000215 0.000111 -0.000048 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5938947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1394. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1038 654. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1394. Iteration 1 A^-1*A deviation from orthogonality is 1.02D-14 for 971 960. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -274.436230180 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.85181718D+02 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 -0.000111876 0.000592665 0.000740049 2 1 -0.000019385 0.000036888 -0.000080780 3 6 -0.000203040 0.000261318 0.000130928 4 6 -0.000064105 -0.000457982 -0.000200222 5 6 0.000028331 0.000163853 -0.000028250 6 6 0.000153510 -0.000348794 -0.000440040 7 6 0.000027915 0.000092979 0.000200043 8 1 0.000039349 -0.000002421 0.000048165 9 1 -0.000023815 0.000032855 0.000028148 10 6 0.000167409 -0.000222525 -0.000281586 11 1 0.000017240 -0.000036368 -0.000069031 12 1 0.000048827 -0.000030512 0.000001047 13 1 -0.000011462 0.000004030 -0.000013336 14 1 -0.000008536 0.000115201 0.000155897 15 1 -0.000016676 -0.000179386 0.000011541 16 1 0.000068017 0.000053308 -0.000184321 17 1 0.000028325 -0.000076249 -0.000071063 18 1 -0.000046659 -0.000092090 0.000024479 19 1 -0.000015598 0.000050543 0.000051865 20 1 -0.000057770 0.000042687 -0.000023533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000740049 RMS 0.000184211 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000171( 1) 3 C 1 -0.000731( 2) 2 0.001817( 20) 4 C 3 0.000613( 3) 2 -0.001448( 21) 1 -0.001234( 38) 0 5 C 1 0.000207( 4) 4 0.002337( 22) 3 -0.002961( 39) 0 6 C 1 -0.000415( 5) 5 -0.000870( 23) 4 -0.003962( 40) 0 7 C 3 -0.000081( 6) 4 0.001219( 24) 6 -0.000625( 41) 0 8 H 7 -0.000022( 7) 3 -0.000017( 25) 6 0.000111( 42) 0 9 H 7 0.000045( 8) 3 -0.000050( 26) 6 0.000181( 43) 0 10 C 6 0.000030( 9) 1 -0.000482( 27) 2 0.001337( 44) 0 11 H 10 -0.000024( 10) 6 0.000037( 28) 9 0.000242( 45) 0 12 H 10 0.000028( 11) 6 -0.000040( 29) 11 0.000090( 46) 0 13 H 10 -0.000015( 12) 6 0.000017( 30) 11 0.000010( 47) 0 14 H 1 -0.000117( 13) 5 0.000041( 31) 6 -0.000278( 48) 0 15 H 5 -0.000068( 14) 1 -0.000266( 32) 4 -0.000201( 49) 0 16 H 5 -0.000091( 15) 1 0.000335( 33) 4 -0.000174( 50) 0 17 H 4 -0.000041( 16) 3 0.000091( 34) 5 0.000171( 51) 0 18 H 4 0.000027( 17) 3 -0.000143( 35) 5 0.000146( 52) 0 19 H 3 -0.000029( 18) 4 0.000068( 36) 7 0.000117( 53) 0 20 H 3 0.000018( 19) 4 -0.000118( 37) 7 0.000089( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003961682 RMS 0.000895085 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 100 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06444 NET REACTION COORDINATE UP TO THIS POINT = 2.64217 # OF POINTS ALONG THE PATH = 96 # 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 -1.046618 0.443223 -0.539598 2 1 0 -1.095762 0.316333 1.210637 3 6 0 1.613951 0.343958 0.525128 4 6 0 1.413413 0.957717 -0.863332 5 6 0 -0.050830 1.329571 -1.116371 6 6 0 -0.784811 -0.516882 0.479804 7 6 0 0.683152 -0.851029 0.751975 8 1 0 0.956021 -1.678498 0.090096 9 1 0 0.772099 -1.224772 1.772993 10 6 0 -1.799093 -1.641154 0.688411 11 1 0 -2.822798 -1.293857 0.548752 12 1 0 -1.599693 -2.440365 -0.026762 13 1 0 -1.699623 -2.046767 1.694019 14 1 0 -2.085501 0.604062 -0.823234 15 1 0 -0.305266 1.440236 -2.180640 16 1 0 -0.313137 2.330709 -0.724554 17 1 0 2.032401 1.846694 -0.985979 18 1 0 1.728457 0.244696 -1.629365 19 1 0 2.650106 0.021673 0.639295 20 1 0 1.435447 1.101092 1.295648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.755517 0.000000 3 C 2.867424 2.795215 0.000000 4 C 2.534020 3.317933 1.531253 0.000000 5 C 1.452540 2.744723 2.537213 1.531767 0.000000 6 C 1.424614 1.151110 2.548953 2.968273 2.548704 7 C 2.517013 2.176612 1.531613 2.532600 2.963860 8 H 2.984757 3.073235 2.170819 2.840399 3.393788 9 H 3.382013 2.485991 2.174119 3.482061 3.943388 10 C 2.533545 2.144563 3.951733 4.413868 3.890870 11 H 2.712336 2.452236 4.729454 5.000905 4.163990 12 H 2.980599 3.063411 4.287720 4.617967 4.218844 13 H 3.408154 2.486474 4.249900 5.025730 4.692172 14 H 1.088852 2.280133 3.946097 3.516970 2.179949 15 H 2.058314 3.659071 3.493765 2.218553 1.099842 16 H 2.033422 2.900892 3.036865 2.210280 1.106617 17 H 3.413113 4.117344 2.171810 1.090169 2.150411 18 H 2.987984 4.005866 2.159816 1.092913 2.146155 19 H 3.902980 3.800629 1.091109 2.159508 3.476783 20 H 3.156195 2.651432 1.094905 2.163848 2.842369 6 7 8 9 10 6 C 0.000000 7 C 1.529918 0.000000 8 H 2.128784 1.094188 0.000000 9 H 2.144159 1.090905 1.752666 0.000000 10 C 1.528486 2.605740 2.819579 2.821474 0.000000 11 H 2.182163 3.539645 3.825936 3.798266 1.089997 12 H 2.149518 2.888564 2.669414 3.215926 1.090858 13 H 2.156791 2.827518 3.124202 2.606017 1.088882 14 H 2.155509 3.502002 3.910896 4.272108 2.721782 15 H 3.337400 3.850597 4.058767 4.888169 4.467431 16 H 3.127575 3.646393 4.283475 4.478495 4.469925 17 H 3.958749 3.481187 3.839728 4.316733 5.445090 18 H 3.368251 2.822066 2.692932 3.827532 4.623000 19 H 3.480536 2.154811 2.462138 2.523055 4.750029 20 H 2.865831 2.161551 3.067463 2.465265 4.283794 11 12 13 14 15 11 H 0.000000 12 H 1.772479 0.000000 13 H 1.772014 1.768048 0.000000 14 H 2.455208 3.184166 3.675917 0.000000 15 H 4.611162 4.623181 5.395962 2.389765 0.000000 16 H 4.588811 4.990519 5.189811 2.476353 1.706807 17 H 5.982592 5.700094 6.022411 4.304386 2.656521 18 H 5.274966 4.566670 5.295982 3.914750 2.422653 19 H 5.629520 4.956415 4.930622 4.990405 4.324185 20 H 4.942296 4.847964 4.460536 4.139297 3.902522 16 17 18 19 20 16 H 0.000000 17 H 2.409182 0.000000 18 H 3.055853 1.752919 0.000000 19 H 3.996565 2.520670 2.458861 0.000000 20 H 2.941211 2.473479 3.061858 1.752524 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3457893 2.2017327 1.5866101 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.4105355317 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.046618 0.443223 -0.539598 2 H 2 1.4430 1.100 -1.095762 0.316333 1.210637 3 C 3 1.9255 1.100 1.613951 0.343958 0.525128 4 C 4 1.9255 1.100 1.413413 0.957717 -0.863332 5 C 5 1.9255 1.100 -0.050830 1.329571 -1.116371 6 C 6 1.9255 1.100 -0.784811 -0.516882 0.479804 7 C 7 1.9255 1.100 0.683152 -0.851029 0.751975 8 H 8 1.4430 1.100 0.956021 -1.678498 0.090096 9 H 9 1.4430 1.100 0.772099 -1.224772 1.772993 10 C 10 1.9255 1.100 -1.799093 -1.641154 0.688411 11 H 11 1.4430 1.100 -2.822798 -1.293857 0.548752 12 H 12 1.4430 1.100 -1.599693 -2.440365 -0.026762 13 H 13 1.4430 1.100 -1.699623 -2.046767 1.694019 14 H 14 1.4430 1.100 -2.085501 0.604062 -0.823234 15 H 15 1.4430 1.100 -0.305266 1.440236 -2.180640 16 H 16 1.4430 1.100 -0.313137 2.330709 -0.724554 17 H 17 1.4430 1.100 2.032401 1.846694 -0.985979 18 H 18 1.4430 1.100 1.728457 0.244696 -1.629365 19 H 19 1.4430 1.100 2.650106 0.021673 0.639295 20 H 20 1.4430 1.100 1.435447 1.101092 1.295648 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.30D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000017 -0.000046 -0.000149 Rot= 1.000000 0.000237 0.000119 -0.000053 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5896812. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1392. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1396 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1392. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1324 322. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -274.436263905 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.86497210D+02 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 -0.000107640 0.000495551 0.000611976 2 1 -0.000013814 0.000041727 -0.000081120 3 6 -0.000168038 0.000227671 0.000109275 4 6 -0.000053745 -0.000400078 -0.000176343 5 6 0.000009193 0.000184704 -0.000038789 6 6 0.000127372 -0.000310678 -0.000414667 7 6 0.000020291 0.000092767 0.000190219 8 1 0.000034292 -0.000001032 0.000049039 9 1 -0.000024938 0.000033354 0.000025956 10 6 0.000148588 -0.000184367 -0.000218804 11 1 0.000017770 -0.000031909 -0.000058099 12 1 0.000040801 -0.000026736 0.000006590 13 1 -0.000008536 0.000006636 -0.000009928 14 1 0.000010894 0.000085900 0.000128909 15 1 -0.000008116 -0.000151518 0.000049972 16 1 0.000064029 0.000008334 -0.000157134 17 1 0.000020393 -0.000073464 -0.000061892 18 1 -0.000046124 -0.000074928 0.000025798 19 1 -0.000015591 0.000043093 0.000042813 20 1 -0.000047080 0.000034971 -0.000023769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611976 RMS 0.000158830 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000149( 1) 3 C 1 -0.000630( 2) 2 0.001427( 20) 4 C 3 0.000513( 3) 2 -0.001324( 21) 1 -0.001139( 38) 0 5 C 1 0.000178( 4) 4 0.002031( 22) 3 -0.002558( 39) 0 6 C 1 -0.000369( 5) 5 -0.000792( 23) 4 -0.003293( 40) 0 7 C 3 -0.000076( 6) 4 0.001141( 24) 6 -0.000652( 41) 0 8 H 7 -0.000024( 7) 3 -0.000010( 25) 6 0.000105( 42) 0 9 H 7 0.000039( 8) 3 -0.000045( 26) 6 0.000171( 43) 0 10 C 6 0.000018( 9) 1 -0.000318( 27) 2 0.001102( 44) 0 11 H 10 -0.000023( 10) 6 0.000032( 28) 9 0.000215( 45) 0 12 H 10 0.000020( 11) 6 -0.000027( 29) 11 0.000083( 46) 0 13 H 10 -0.000013( 12) 6 0.000008( 30) 11 0.000012( 47) 0 14 H 1 -0.000108( 13) 5 0.000036( 31) 6 -0.000199( 48) 0 15 H 5 -0.000096( 14) 1 -0.000209( 32) 4 -0.000148( 49) 0 16 H 5 -0.000106( 15) 1 0.000251( 33) 4 -0.000113( 50) 0 17 H 4 -0.000044( 16) 3 0.000081( 34) 5 0.000150( 51) 0 18 H 4 0.000016( 17) 3 -0.000120( 35) 5 0.000133( 52) 0 19 H 3 -0.000027( 18) 4 0.000056( 36) 7 0.000097( 53) 0 20 H 3 0.000011( 19) 4 -0.000103( 37) 7 0.000072( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003292601 RMS 0.000764128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 100 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 2.70661 # OF POINTS ALONG THE PATH = 97 # 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 -1.047115 0.445948 -0.536116 2 1 0 -1.097117 0.319134 1.204667 3 6 0 1.612948 0.345298 0.525759 4 6 0 1.413005 0.955307 -0.864379 5 6 0 -0.050646 1.330441 -1.116237 6 6 0 -0.783991 -0.518797 0.477221 7 6 0 0.683242 -0.850413 0.753208 8 1 0 0.958529 -1.678895 0.093574 9 1 0 0.770364 -1.222241 1.775127 10 6 0 -1.798188 -1.642223 0.687200 11 1 0 -2.821828 -1.295993 0.544686 12 1 0 -1.596697 -2.442492 -0.026262 13 1 0 -1.700209 -2.046113 1.693631 14 1 0 -2.086759 0.610601 -0.814565 15 1 0 -0.306619 1.430537 -2.181501 16 1 0 -0.309231 2.335498 -0.734077 17 1 0 2.034381 1.842120 -0.990513 18 1 0 1.725422 0.238696 -1.628133 19 1 0 2.649293 0.024592 0.642351 20 1 0 1.432143 1.103923 1.294304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.746112 0.000000 3 C 2.865946 2.793932 0.000000 4 C 2.533653 3.314571 1.531200 0.000000 5 C 1.453210 2.739423 2.536574 1.531808 0.000000 6 C 1.423664 1.152976 2.548398 2.966423 2.548840 7 C 2.517349 2.177460 1.531604 2.531752 2.964716 8 H 2.988993 3.074464 2.170808 2.839585 3.396790 9 H 3.380522 2.487719 2.174407 3.481623 3.943378 10 C 2.533983 2.146205 3.951222 4.412066 3.891404 11 H 2.711475 2.453332 4.728788 4.998763 4.163685 12 H 2.984138 3.064530 4.286995 4.615819 4.220586 13 H 3.407150 2.489418 4.249680 5.024345 4.692285 14 H 1.088808 2.267519 3.943943 3.517052 2.180580 15 H 2.055491 3.650512 3.491668 2.217603 1.100150 16 H 2.038151 2.906065 3.040206 2.210883 1.105916 17 H 3.413414 4.116380 2.171904 1.090163 2.150573 18 H 2.987041 3.999744 2.159459 1.092912 2.146710 19 H 3.902533 3.799809 1.091081 2.159832 3.476715 20 H 3.151205 2.649733 1.094926 2.163877 2.839134 6 7 8 9 10 6 C 0.000000 7 C 1.529349 0.000000 8 H 2.128236 1.094205 0.000000 9 H 2.143691 1.090947 1.752587 0.000000 10 C 1.527997 2.605535 2.820146 2.820892 0.000000 11 H 2.182056 3.539426 3.826384 3.797798 1.089965 12 H 2.148160 2.887977 2.669573 3.215119 1.090897 13 H 2.156804 2.827531 3.124727 2.605597 1.088867 14 H 2.154403 3.502196 3.916668 4.269539 2.722827 15 H 3.331155 3.846437 4.055261 4.883855 4.460502 16 H 3.136819 3.653361 4.290405 4.485436 4.478759 17 H 3.958711 3.480787 3.838001 4.317038 5.444627 18 H 3.362062 2.818347 2.688783 3.824742 4.616757 19 H 3.479939 2.154828 2.462054 2.523520 4.749776 20 H 2.865675 2.161727 3.067595 2.465802 4.283098 11 12 13 14 15 11 H 0.000000 12 H 1.772396 0.000000 13 H 1.772226 1.768011 0.000000 14 H 2.454178 3.191075 3.674044 0.000000 15 H 4.603514 4.616245 5.389420 2.389499 0.000000 16 H 4.597402 4.998776 5.198759 2.478176 1.707044 17 H 5.982254 5.698457 6.022471 4.304810 2.658597 18 H 5.268196 4.559740 5.290502 3.915728 2.419895 19 H 5.629090 4.956005 4.930637 4.989609 4.322990 20 H 4.941436 4.847146 4.460249 4.131993 3.900153 16 17 18 19 20 16 H 0.000000 17 H 2.408671 0.000000 18 H 3.055442 1.752993 0.000000 19 H 3.998463 2.519478 2.460584 0.000000 20 H 2.943380 2.475483 3.061905 1.752556 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3452631 2.2024824 1.5872711 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.4478539859 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.047115 0.445948 -0.536116 2 H 2 1.4430 1.100 -1.097117 0.319134 1.204667 3 C 3 1.9255 1.100 1.612948 0.345298 0.525759 4 C 4 1.9255 1.100 1.413005 0.955307 -0.864379 5 C 5 1.9255 1.100 -0.050646 1.330441 -1.116237 6 C 6 1.9255 1.100 -0.783991 -0.518797 0.477221 7 C 7 1.9255 1.100 0.683242 -0.850413 0.753208 8 H 8 1.4430 1.100 0.958529 -1.678895 0.093574 9 H 9 1.4430 1.100 0.770364 -1.222241 1.775127 10 C 10 1.9255 1.100 -1.798188 -1.642223 0.687200 11 H 11 1.4430 1.100 -2.821828 -1.295993 0.544686 12 H 12 1.4430 1.100 -1.596697 -2.442492 -0.026262 13 H 13 1.4430 1.100 -1.700209 -2.046113 1.693631 14 H 14 1.4430 1.100 -2.086759 0.610601 -0.814565 15 H 15 1.4430 1.100 -0.306619 1.430537 -2.181501 16 H 16 1.4430 1.100 -0.309231 2.335498 -0.734077 17 H 17 1.4430 1.100 2.034381 1.842120 -0.990513 18 H 18 1.4430 1.100 1.725422 0.238696 -1.628133 19 H 19 1.4430 1.100 2.649293 0.024592 0.642351 20 H 20 1.4430 1.100 1.432143 1.103923 1.294304 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.30D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000016 -0.000039 -0.000135 Rot= 1.000000 0.000267 0.000131 -0.000060 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5905227. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 1392. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1036 653. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1392. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1098 610. Error on total polarization charges = 0.00970 SCF Done: E(RB3LYP) = -274.436292144 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.87766896D+02 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 -0.000092318 0.000388427 0.000489747 2 1 -0.000010248 0.000045914 -0.000083578 3 6 -0.000135785 0.000192714 0.000087419 4 6 -0.000048319 -0.000340337 -0.000151528 5 6 0.000009358 0.000173642 -0.000025253 6 6 0.000109889 -0.000281274 -0.000391834 7 6 0.000011444 0.000091369 0.000180379 8 1 0.000028868 -0.000000698 0.000048256 9 1 -0.000024949 0.000033380 0.000023390 10 6 0.000127558 -0.000144722 -0.000154289 11 1 0.000016577 -0.000026006 -0.000047874 12 1 0.000033559 -0.000024020 0.000012333 13 1 -0.000006607 0.000010560 -0.000005127 14 1 0.000013420 0.000060498 0.000099258 15 1 -0.000005447 -0.000119181 0.000051860 16 1 0.000051188 0.000002494 -0.000117558 17 1 0.000015117 -0.000066328 -0.000052670 18 1 -0.000043078 -0.000060647 0.000023738 19 1 -0.000012989 0.000034756 0.000034435 20 1 -0.000037240 0.000029458 -0.000021104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489747 RMS 0.000133353 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000123( 1) 3 C 1 -0.000527( 2) 2 0.001016( 20) 4 C 3 0.000413( 3) 2 -0.001184( 21) 1 -0.001059( 38) 0 5 C 1 0.000160( 4) 4 0.001706( 22) 3 -0.002133( 39) 0 6 C 1 -0.000319( 5) 5 -0.000688( 23) 4 -0.002645( 40) 0 7 C 3 -0.000068( 6) 4 0.001060( 24) 6 -0.000676( 41) 0 8 H 7 -0.000025( 7) 3 -0.000003( 25) 6 0.000097( 42) 0 9 H 7 0.000034( 8) 3 -0.000042( 26) 6 0.000162( 43) 0 10 C 6 0.000006( 9) 1 -0.000153( 27) 2 0.000849( 44) 0 11 H 10 -0.000021( 10) 6 0.000024( 28) 9 0.000195( 45) 0 12 H 10 0.000013( 11) 6 -0.000014( 29) 11 0.000078( 46) 0 13 H 10 -0.000010( 12) 6 -0.000002( 30) 11 0.000018( 47) 0 14 H 1 -0.000086( 13) 5 0.000033( 31) 6 -0.000141( 48) 0 15 H 5 -0.000087( 14) 1 -0.000160( 32) 4 -0.000108( 49) 0 16 H 5 -0.000083( 15) 1 0.000188( 33) 4 -0.000077( 50) 0 17 H 4 -0.000041( 16) 3 0.000069( 34) 5 0.000129( 51) 0 18 H 4 0.000009( 17) 3 -0.000098( 35) 5 0.000118( 52) 0 19 H 3 -0.000022( 18) 4 0.000045( 36) 7 0.000078( 53) 0 20 H 3 0.000008( 19) 4 -0.000088( 37) 7 0.000056( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002644846 RMS 0.000633609 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 100 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06442 NET REACTION COORDINATE UP TO THIS POINT = 2.77104 # OF POINTS ALONG THE PATH = 98 # 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 -1.047595 0.448414 -0.532904 2 1 0 -1.098560 0.322751 1.197376 3 6 0 1.611977 0.346659 0.526366 4 6 0 1.412547 0.952847 -0.865450 5 6 0 -0.050485 1.331515 -1.115934 6 6 0 -0.783120 -0.520916 0.474225 7 6 0 0.683293 -0.849681 0.754632 8 1 0 0.961173 -1.679451 0.097674 9 1 0 0.768288 -1.219189 1.777619 10 6 0 -1.797261 -1.643210 0.686257 11 1 0 -2.820800 -1.298070 0.540648 12 1 0 -1.593712 -2.444923 -0.025067 13 1 0 -1.700816 -2.044888 1.693707 14 1 0 -2.087932 0.616450 -0.806498 15 1 0 -0.307955 1.421611 -2.182003 16 1 0 -0.305248 2.340081 -0.742613 17 1 0 2.036438 1.837363 -0.995204 18 1 0 1.722071 0.232562 -1.626922 19 1 0 2.648479 0.027424 0.645308 20 1 0 1.429029 1.106838 1.292891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.735586 0.000000 3 C 2.864565 2.792461 0.000000 4 C 2.533247 3.310277 1.531140 0.000000 5 C 1.453967 2.732667 2.535916 1.531859 0.000000 6 C 1.422624 1.155086 2.547920 2.964398 2.548894 7 C 2.517693 2.178445 1.531597 2.530925 2.965647 8 H 2.993424 3.075818 2.170817 2.839073 3.400325 9 H 3.378884 2.489857 2.174702 3.481182 3.943239 10 C 2.534412 2.148121 3.950702 4.410235 3.892056 11 H 2.710530 2.454477 4.728091 4.996495 4.163367 12 H 2.987900 3.065871 4.286427 4.613966 4.222917 13 H 3.406032 2.492944 4.249327 5.022821 4.692310 14 H 1.088756 2.254025 3.941909 3.517100 2.181344 15 H 2.052732 3.640434 3.489546 2.216569 1.100415 16 H 2.042904 2.909042 3.042990 2.211408 1.105205 17 H 3.413819 4.114568 2.171990 1.090158 2.150745 18 H 2.985719 3.992588 2.159118 1.092912 2.147268 19 H 3.902100 3.798987 1.091052 2.160168 3.476641 20 H 3.146541 2.648137 1.094944 2.163890 2.835820 6 7 8 9 10 6 C 0.000000 7 C 1.528751 0.000000 8 H 2.127569 1.094225 0.000000 9 H 2.143196 1.090992 1.752501 0.000000 10 C 1.527411 2.605286 2.820763 2.820091 0.000000 11 H 2.181861 3.539140 3.826878 3.797087 1.089933 12 H 2.146662 2.887470 2.669916 3.214210 1.090944 13 H 2.156802 2.827430 3.125228 2.604860 1.088854 14 H 2.153228 3.502336 3.922465 4.266759 2.723760 15 H 3.324867 3.842547 4.052678 4.879625 4.453995 16 H 3.145530 3.659718 4.297271 4.491376 4.487134 17 H 3.958612 3.480392 3.836477 4.317322 5.444166 18 H 3.355373 2.814624 2.684957 3.822066 4.610316 19 H 3.479341 2.154813 2.461773 2.524141 4.749452 20 H 2.865903 2.161900 3.067709 2.466160 4.282490 11 12 13 14 15 11 H 0.000000 12 H 1.772301 0.000000 13 H 1.772469 1.767960 0.000000 14 H 2.453015 3.197952 3.672003 0.000000 15 H 4.596073 4.610384 5.383104 2.389271 0.000000 16 H 4.605529 5.007123 5.206843 2.480513 1.707465 17 H 5.981851 5.697116 6.022390 4.305423 2.660361 18 H 5.261071 4.552943 5.284838 3.916196 2.417221 19 H 5.628578 4.955612 4.930515 4.988816 4.321800 20 H 4.940698 4.846544 4.459817 4.125159 3.897575 16 17 18 19 20 16 H 0.000000 17 H 2.408323 0.000000 18 H 3.055104 1.753077 0.000000 19 H 3.999901 2.518284 2.462386 0.000000 20 H 2.944806 2.477497 3.061951 1.752586 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3448692 2.2032788 1.5879287 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.4888736034 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.047595 0.448414 -0.532904 2 H 2 1.4430 1.100 -1.098560 0.322751 1.197376 3 C 3 1.9255 1.100 1.611977 0.346659 0.526366 4 C 4 1.9255 1.100 1.412547 0.952847 -0.865450 5 C 5 1.9255 1.100 -0.050485 1.331515 -1.115934 6 C 6 1.9255 1.100 -0.783120 -0.520916 0.474225 7 C 7 1.9255 1.100 0.683293 -0.849681 0.754632 8 H 8 1.4430 1.100 0.961173 -1.679451 0.097674 9 H 9 1.4430 1.100 0.768288 -1.219189 1.777619 10 C 10 1.9255 1.100 -1.797261 -1.643210 0.686257 11 H 11 1.4430 1.100 -2.820800 -1.298070 0.540648 12 H 12 1.4430 1.100 -1.593712 -2.444923 -0.025067 13 H 13 1.4430 1.100 -1.700816 -2.044888 1.693707 14 H 14 1.4430 1.100 -2.087932 0.616450 -0.806498 15 H 15 1.4430 1.100 -0.307955 1.421611 -2.182003 16 H 16 1.4430 1.100 -0.305248 2.340081 -0.742613 17 H 17 1.4430 1.100 2.036438 1.837363 -0.995204 18 H 18 1.4430 1.100 1.722071 0.232562 -1.626922 19 H 19 1.4430 1.100 2.648479 0.027424 0.645308 20 H 20 1.4430 1.100 1.429029 1.106838 1.292891 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.29D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000018 -0.000022 -0.000115 Rot= 1.000000 0.000303 0.000147 -0.000068 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5905227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1387. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1272 363. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1387. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1326 323. Error on total polarization charges = 0.00970 SCF Done: E(RB3LYP) = -274.436315356 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.88997876D+02 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 -0.000080085 0.000283622 0.000380419 2 1 -0.000006457 0.000053214 -0.000090092 3 6 -0.000105621 0.000158626 0.000067547 4 6 -0.000043434 -0.000276947 -0.000125138 5 6 0.000013175 0.000163914 -0.000012261 6 6 0.000097640 -0.000264352 -0.000377908 7 6 0.000004133 0.000086219 0.000167988 8 1 0.000023680 0.000000212 0.000047797 9 1 -0.000025239 0.000033198 0.000019734 10 6 0.000103753 -0.000105784 -0.000088317 11 1 0.000015927 -0.000020837 -0.000038633 12 1 0.000026246 -0.000021686 0.000019963 13 1 -0.000005716 0.000016112 -0.000000812 14 1 0.000014746 0.000035877 0.000070773 15 1 -0.000002382 -0.000087009 0.000048529 16 1 0.000038396 0.000000327 -0.000077093 17 1 0.000009715 -0.000059478 -0.000043232 18 1 -0.000040209 -0.000046112 0.000021962 19 1 -0.000010010 0.000026694 0.000026700 20 1 -0.000028258 0.000024190 -0.000017927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380419 RMS 0.000110933 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000094( 1) 3 C 1 -0.000425( 2) 2 0.000576( 20) 4 C 3 0.000311( 3) 2 -0.001058( 21) 1 -0.000939( 38) 0 5 C 1 0.000149( 4) 4 0.001371( 22) 3 -0.001742( 39) 0 6 C 1 -0.000269( 5) 5 -0.000552( 23) 4 -0.002029( 40) 0 7 C 3 -0.000059( 6) 4 0.000979( 24) 6 -0.000691( 41) 0 8 H 7 -0.000027( 7) 3 0.000004( 25) 6 0.000089( 42) 0 9 H 7 0.000029( 8) 3 -0.000038( 26) 6 0.000155( 43) 0 10 C 6 -0.000003( 9) 1 0.000015( 27) 2 0.000586( 44) 0 11 H 10 -0.000019( 10) 6 0.000018( 28) 9 0.000182( 45) 0 12 H 10 0.000005( 11) 6 0.000000( 29) 11 0.000075( 46) 0 13 H 10 -0.000008( 12) 6 -0.000013( 30) 11 0.000026( 47) 0 14 H 1 -0.000063( 13) 5 0.000031( 31) 6 -0.000086( 48) 0 15 H 5 -0.000074( 14) 1 -0.000113( 32) 4 -0.000073( 49) 0 16 H 5 -0.000056( 15) 1 0.000129( 33) 4 -0.000043( 50) 0 17 H 4 -0.000040( 16) 3 0.000058( 34) 5 0.000107( 51) 0 18 H 4 0.000002( 17) 3 -0.000076( 35) 5 0.000103( 52) 0 19 H 3 -0.000017( 18) 4 0.000035( 36) 7 0.000060( 53) 0 20 H 3 0.000006( 19) 4 -0.000072( 37) 7 0.000042( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002028865 RMS 0.000509329 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 100 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06440 NET REACTION COORDINATE UP TO THIS POINT = 2.83544 # OF POINTS ALONG THE PATH = 99 # 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 -1.048040 0.450431 -0.530157 2 1 0 -1.100086 0.327533 1.188162 3 6 0 1.611071 0.348003 0.526933 4 6 0 1.412030 0.950441 -0.866495 5 6 0 -0.050356 1.332898 -1.115378 6 6 0 -0.782169 -0.523353 0.470636 7 6 0 0.683306 -0.848848 0.756243 8 1 0 0.963982 -1.680237 0.102485 9 1 0 0.765792 -1.215553 1.780497 10 6 0 -1.796362 -1.644037 0.685776 11 1 0 -2.819728 -1.299970 0.536697 12 1 0 -1.590849 -2.447829 -0.022724 13 1 0 -1.701549 -2.042717 1.694563 14 1 0 -2.088998 0.621222 -0.799403 15 1 0 -0.309189 1.414023 -2.182040 16 1 0 -0.301250 2.344371 -0.749549 17 1 0 2.038546 1.832548 -0.999903 18 1 0 1.718406 0.226494 -1.625768 19 1 0 2.647686 0.030061 0.648063 20 1 0 1.426231 1.109747 1.291469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.723495 0.000000 3 C 2.863356 2.790702 0.000000 4 C 2.532800 3.304596 1.531075 0.000000 5 C 1.454855 2.723782 2.535260 1.531923 0.000000 6 C 1.421454 1.157550 2.547554 2.962177 2.548854 7 C 2.518038 2.179659 1.531595 2.530170 2.966688 8 H 2.998036 3.077371 2.170861 2.839038 3.404564 9 H 3.377072 2.492685 2.175000 3.480764 3.942942 10 C 2.534813 2.150414 3.950197 4.408473 3.892920 11 H 2.709420 2.455675 4.727355 4.994103 4.163023 12 H 2.991997 3.067528 4.286151 4.612751 4.226216 13 H 3.404738 2.497255 4.248806 5.021193 4.692225 14 H 1.088695 2.239334 3.940093 3.517113 2.182289 15 H 2.050153 3.628256 3.487454 2.215438 1.100612 16 H 2.047641 2.908693 3.044973 2.211797 1.104471 17 H 3.414370 4.111412 2.172058 1.090153 2.150930 18 H 2.983913 3.984007 2.158797 1.092914 2.147824 19 H 3.901706 3.798156 1.091022 2.160516 3.476570 20 H 3.142457 2.646660 1.094960 2.163883 2.832493 6 7 8 9 10 6 C 0.000000 7 C 1.528115 0.000000 8 H 2.126725 1.094251 0.000000 9 H 2.142676 1.091042 1.752408 0.000000 10 C 1.526697 2.605004 2.821531 2.818980 0.000000 11 H 2.181546 3.538779 3.827480 3.796066 1.089901 12 H 2.144988 2.887094 2.670587 3.213078 1.091003 13 H 2.156785 2.827242 3.125885 2.603720 1.088847 14 H 2.151942 3.502401 3.928206 4.263738 2.724480 15 H 3.318709 3.839159 4.051477 4.875649 4.448346 16 H 3.153407 3.665161 4.303980 4.495861 4.494765 17 H 3.958433 3.480031 3.835311 4.317574 5.443774 18 H 3.348142 2.811009 2.681723 3.819635 4.603881 19 H 3.478743 2.154756 2.461226 2.524972 4.749062 20 H 2.866673 2.162059 3.067796 2.466242 4.281973 11 12 13 14 15 11 H 0.000000 12 H 1.772195 0.000000 13 H 1.772752 1.767892 0.000000 14 H 2.451552 3.204755 3.669680 0.000000 15 H 4.589127 4.606430 5.377338 2.389129 0.000000 16 H 4.612848 5.015627 5.213545 2.483500 1.708111 17 H 5.981357 5.696404 6.022137 4.306290 2.661668 18 H 5.253666 4.546749 5.279205 3.915995 2.414707 19 H 5.627965 4.955308 4.930255 4.988067 4.320642 20 H 4.940099 4.846259 4.459094 4.119131 3.894809 16 17 18 19 20 16 H 0.000000 17 H 2.408171 0.000000 18 H 3.054861 1.753170 0.000000 19 H 4.000696 2.517102 2.464235 0.000000 20 H 2.945206 2.479467 3.061989 1.752612 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3447146 2.2040939 1.5885361 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.5336210630 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.048040 0.450431 -0.530157 2 H 2 1.4430 1.100 -1.100086 0.327533 1.188162 3 C 3 1.9255 1.100 1.611071 0.348003 0.526933 4 C 4 1.9255 1.100 1.412030 0.950441 -0.866495 5 C 5 1.9255 1.100 -0.050356 1.332898 -1.115378 6 C 6 1.9255 1.100 -0.782169 -0.523353 0.470636 7 C 7 1.9255 1.100 0.683306 -0.848848 0.756243 8 H 8 1.4430 1.100 0.963982 -1.680237 0.102485 9 H 9 1.4430 1.100 0.765792 -1.215553 1.780497 10 C 10 1.9255 1.100 -1.796362 -1.644037 0.685776 11 H 11 1.4430 1.100 -2.819728 -1.299970 0.536697 12 H 12 1.4430 1.100 -1.590849 -2.447829 -0.022724 13 H 13 1.4430 1.100 -1.701549 -2.042717 1.694563 14 H 14 1.4430 1.100 -2.088998 0.621222 -0.799403 15 H 15 1.4430 1.100 -0.309189 1.414023 -2.182040 16 H 16 1.4430 1.100 -0.301250 2.344371 -0.749549 17 H 17 1.4430 1.100 2.038546 1.832548 -0.999903 18 H 18 1.4430 1.100 1.718406 0.226494 -1.625768 19 H 19 1.4430 1.100 2.647686 0.030061 0.648063 20 H 20 1.4430 1.100 1.426231 1.109747 1.291469 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.28D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000022 0.000010 -0.000082 Rot= 1.000000 0.000342 0.000166 -0.000077 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5972763. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 1394. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1405 368. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 1394. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1138 1105. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -274.436334598 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.90185186D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=653394286. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 8.76D-02 1.08D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 5.16D-03 8.55D-03. 57 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 4.61D-05 1.25D-03. 57 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 1.35D-07 4.37D-05. 57 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 1.90D-10 1.23D-06. 32 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 2.39D-13 6.35D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 2.72D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 319 with 63 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 -0.000074678 0.000189220 0.000301173 2 1 -0.000001919 0.000065126 -0.000106406 3 6 -0.000080700 0.000127930 0.000051486 4 6 -0.000040287 -0.000215065 -0.000098970 5 6 0.000023675 0.000150850 -0.000000017 6 6 0.000094120 -0.000269360 -0.000380801 7 6 -0.000002611 0.000077971 0.000153928 8 1 0.000018594 0.000001979 0.000048013 9 1 -0.000026220 0.000032875 0.000014226 10 6 0.000079628 -0.000069171 -0.000021799 11 1 0.000016323 -0.000016899 -0.000030506 12 1 0.000018959 -0.000018888 0.000030800 13 1 -0.000005710 0.000024192 0.000001917 14 1 0.000013840 0.000012188 0.000043629 15 1 0.000002099 -0.000055267 0.000037876 16 1 0.000025104 0.000008728 -0.000036947 17 1 0.000004693 -0.000052771 -0.000033925 18 1 -0.000037582 -0.000032109 0.000020243 19 1 -0.000006581 0.000019063 0.000020077 20 1 -0.000020746 0.000019409 -0.000013999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380801 RMS 0.000095551 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000059( 1) 3 C 1 -0.000333( 2) 2 0.000122( 20) 4 C 3 0.000213( 3) 2 -0.000950( 21) 1 -0.000783( 38) 0 5 C 1 0.000151( 4) 4 0.001045( 22) 3 -0.001406( 39) 0 6 C 1 -0.000222( 5) 5 -0.000391( 23) 4 -0.001485( 40) 0 7 C 3 -0.000049( 6) 4 0.000898( 24) 6 -0.000703( 41) 0 8 H 7 -0.000029( 7) 3 0.000010( 25) 6 0.000082( 42) 0 9 H 7 0.000023( 8) 3 -0.000033( 26) 6 0.000151( 43) 0 10 C 6 -0.000011( 9) 1 0.000189( 27) 2 0.000321( 44) 0 11 H 10 -0.000019( 10) 6 0.000012( 28) 9 0.000178( 45) 0 12 H 10 -0.000005( 11) 6 0.000017( 29) 11 0.000076( 46) 0 13 H 10 -0.000009( 12) 6 -0.000025( 30) 11 0.000038( 47) 0 14 H 1 -0.000040( 13) 5 0.000031( 31) 6 -0.000036( 48) 0 15 H 5 -0.000054( 14) 1 -0.000065( 32) 4 -0.000046( 49) 0 16 H 5 -0.000022( 15) 1 0.000081( 33) 4 -0.000017( 50) 0 17 H 4 -0.000038( 16) 3 0.000046( 34) 5 0.000086( 51) 0 18 H 4 -0.000005( 17) 3 -0.000055( 35) 5 0.000089( 52) 0 19 H 3 -0.000012( 18) 4 0.000027( 36) 7 0.000044( 53) 0 20 H 3 0.000005( 19) 4 -0.000056( 37) 7 0.000030( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001485371 RMS 0.000402584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 100 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06435 NET REACTION COORDINATE UP TO THIS POINT = 2.89979 # OF POINTS ALONG THE PATH = 100 # 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 -1.048444 0.451658 -0.528056 2 1 0 -1.101485 0.334484 1.175840 3 6 0 1.610312 0.349181 0.527424 4 6 0 1.411482 0.948405 -0.867348 5 6 0 -0.050270 1.334645 -1.114500 6 6 0 -0.781101 -0.526267 0.466264 7 6 0 0.683258 -0.848011 0.757874 8 1 0 0.966778 -1.681260 0.107688 9 1 0 0.762877 -1.211628 1.783490 10 6 0 -1.795616 -1.644483 0.686071 11 1 0 -2.818688 -1.301303 0.533312 12 1 0 -1.588571 -2.451098 -0.018863 13 1 0 -1.702386 -2.039313 1.696500 14 1 0 -2.089898 0.623976 -0.794018 15 1 0 -0.310088 1.408679 -2.181506 16 1 0 -0.297475 2.348089 -0.753791 17 1 0 2.040484 1.828216 -1.003984 18 1 0 1.714758 0.221243 -1.624765 19 1 0 2.646970 0.032157 0.650347 20 1 0 1.424044 1.112288 1.290272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.708743 0.000000 3 C 2.862433 2.788279 0.000000 4 C 2.532412 3.296440 1.531010 0.000000 5 C 1.455999 2.711278 2.534676 1.531987 0.000000 6 C 1.420029 1.160619 2.547352 2.959830 2.548709 7 C 2.518243 2.181352 1.531602 2.529579 2.967800 8 H 3.002437 3.079267 2.170946 2.839648 3.409371 9 H 3.375004 2.497108 2.175310 3.480428 3.942469 10 C 2.534990 2.153602 3.949710 4.407001 3.894033 11 H 2.707976 2.457117 4.726539 4.991730 4.162648 12 H 2.996165 3.069859 4.286356 4.612685 4.230678 13 H 3.403120 2.503414 4.248012 5.019557 4.691993 14 H 1.088602 2.222859 3.938689 3.517142 2.183538 15 H 2.048159 3.612752 3.485509 2.214196 1.100677 16 H 2.052160 2.902501 3.045783 2.211909 1.103761 17 H 3.415099 4.105464 2.172050 1.090128 2.151065 18 H 2.981803 3.973340 2.158516 1.092896 2.148339 19 H 3.901371 3.797164 1.090997 2.160866 3.476530 20 H 3.139419 2.645065 1.094972 2.163872 2.829483 6 7 8 9 10 6 C 0.000000 7 C 1.527384 0.000000 8 H 2.125480 1.094271 0.000000 9 H 2.142119 1.091076 1.752268 0.000000 10 C 1.525766 2.604677 2.822534 2.817371 0.000000 11 H 2.181040 3.538294 3.828221 3.794548 1.089855 12 H 2.142972 2.886939 2.671792 3.211553 1.091067 13 H 2.156747 2.826927 3.126814 2.601952 1.088830 14 H 2.150423 3.502215 3.933250 4.260436 2.724550 15 H 3.313089 3.836580 4.051978 4.872213 4.444276 16 H 3.159802 3.669063 4.310004 4.498192 4.500917 17 H 3.958101 3.479712 3.834721 4.317748 5.443491 18 H 3.340731 2.807893 2.679624 3.817774 4.598219 19 H 3.478130 2.154628 2.460351 2.526029 4.748575 20 H 2.868190 2.162171 3.067818 2.465966 4.281478 11 12 13 14 15 11 H 0.000000 12 H 1.772036 0.000000 13 H 1.773075 1.767765 0.000000 14 H 2.449416 3.210650 3.666873 0.000000 15 H 4.583373 4.605369 5.372716 2.389269 0.000000 16 H 4.618572 5.023867 5.217949 2.487360 1.709100 17 H 5.980695 5.696756 6.021584 4.307474 2.662285 18 H 5.246672 4.542280 5.274257 3.915066 2.412461 19 H 5.627186 4.955220 4.929738 4.987419 4.319537 20 H 4.939553 4.846380 4.457822 4.114669 3.892083 16 17 18 19 20 16 H 0.000000 17 H 2.408095 0.000000 18 H 3.054693 1.753233 0.000000 19 H 4.000612 2.516041 2.465949 0.000000 20 H 2.944321 2.481162 3.062011 1.752635 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3451974 2.2048878 1.5890357 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.5851112124 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.048444 0.451658 -0.528056 2 H 2 1.4430 1.100 -1.101485 0.334484 1.175840 3 C 3 1.9255 1.100 1.610312 0.349181 0.527424 4 C 4 1.9255 1.100 1.411482 0.948405 -0.867348 5 C 5 1.9255 1.100 -0.050270 1.334645 -1.114500 6 C 6 1.9255 1.100 -0.781101 -0.526267 0.466264 7 C 7 1.9255 1.100 0.683258 -0.848011 0.757874 8 H 8 1.4430 1.100 0.966778 -1.681260 0.107688 9 H 9 1.4430 1.100 0.762877 -1.211628 1.783490 10 C 10 1.9255 1.100 -1.795616 -1.644483 0.686071 11 H 11 1.4430 1.100 -2.818688 -1.301303 0.533312 12 H 12 1.4430 1.100 -1.588571 -2.451098 -0.018863 13 H 13 1.4430 1.100 -1.702386 -2.039313 1.696500 14 H 14 1.4430 1.100 -2.089898 0.623976 -0.794018 15 H 15 1.4430 1.100 -0.310088 1.408679 -2.181506 16 H 16 1.4430 1.100 -0.297475 2.348089 -0.753791 17 H 17 1.4430 1.100 2.040484 1.828216 -1.003984 18 H 18 1.4430 1.100 1.714758 0.221243 -1.624765 19 H 19 1.4430 1.100 2.646970 0.032157 0.650347 20 H 20 1.4430 1.100 1.424044 1.112288 1.290272 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.28D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000025 0.000073 -0.000042 Rot= 1.000000 0.000355 0.000174 -0.000077 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5981232. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 802. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1310 323. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 802. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1140 1106. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -274.436352187 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.91280665D+02 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 -0.000049233 0.000097471 0.000191285 2 1 -0.000006515 0.000064763 -0.000121154 3 6 -0.000063767 0.000101915 0.000042898 4 6 -0.000048372 -0.000167097 -0.000068803 5 6 0.000009031 0.000185767 0.000072601 6 6 0.000109024 -0.000306198 -0.000438282 7 6 -0.000005852 0.000069478 0.000146683 8 1 0.000020102 -0.000004608 0.000045120 9 1 -0.000026328 0.000032640 0.000018191 10 6 0.000058742 -0.000029833 0.000060714 11 1 0.000011637 -0.000009863 -0.000024357 12 1 0.000013852 -0.000023608 0.000041239 13 1 -0.000006603 0.000034014 0.000014052 14 1 -0.000001654 0.000009655 0.000033099 15 1 0.000000353 -0.000033598 0.000020915 16 1 0.000026884 0.000018618 -0.000022112 17 1 0.000011564 -0.000037052 -0.000028625 18 1 -0.000031337 -0.000033295 0.000011357 19 1 -0.000006020 0.000014806 0.000015919 20 1 -0.000015509 0.000016025 -0.000010738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438282 RMS 0.000092189 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000039( 1) 3 C 1 -0.000248( 2) 2 -0.000385( 20) 4 C 3 0.000122( 3) 2 -0.000931( 21) 1 -0.000635( 38) 0 5 C 1 0.000167( 4) 4 0.000793( 22) 3 -0.001223( 39) 0 6 C 1 -0.000192( 5) 5 -0.000204( 23) 4 -0.001083( 40) 0 7 C 3 -0.000037( 6) 4 0.000913( 24) 6 -0.000717( 41) 0 8 H 7 -0.000022( 7) 3 0.000012( 25) 6 0.000085( 42) 0 9 H 7 0.000029( 8) 3 -0.000037( 26) 6 0.000161( 43) 0 10 C 6 -0.000017( 9) 1 0.000429( 27) 2 0.000017( 44) 0 11 H 10 -0.000013( 10) 6 0.000004( 28) 9 0.000196( 45) 0 12 H 10 -0.000010( 11) 6 0.000039( 29) 11 0.000086( 46) 0 13 H 10 -0.000003( 12) 6 -0.000042( 30) 11 0.000061( 47) 0 14 H 1 -0.000022( 13) 5 0.000030( 31) 6 -0.000041( 48) 0 15 H 5 -0.000031( 14) 1 -0.000041( 32) 4 -0.000028( 49) 0 16 H 5 -0.000005( 15) 1 0.000082( 33) 4 -0.000004( 50) 0 17 H 4 -0.000022( 16) 3 0.000035( 34) 5 0.000076( 51) 0 18 H 4 0.000004( 17) 3 -0.000048( 35) 5 0.000079( 52) 0 19 H 3 -0.000010( 18) 4 0.000022( 36) 7 0.000034( 53) 0 20 H 3 0.000005( 19) 4 -0.000045( 37) 7 0.000022( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001222911 RMS 0.000348487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 100 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06426 NET REACTION COORDINATE UP TO THIS POINT = 2.96405 # OF POINTS ALONG THE PATH = 101 # 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 -1.048781 0.452221 -0.526699 2 1 0 -1.102793 0.342316 1.161857 3 6 0 1.609710 0.350105 0.527838 4 6 0 1.410951 0.946880 -0.867936 5 6 0 -0.050236 1.336722 -1.113319 6 6 0 -0.779969 -0.529493 0.461381 7 6 0 0.683204 -0.847343 0.759318 8 1 0 0.969538 -1.682521 0.112778 9 1 0 0.759819 -1.207829 1.786317 10 6 0 -1.795100 -1.644608 0.687095 11 1 0 -2.817780 -1.302029 0.530654 12 1 0 -1.587060 -2.454722 -0.013659 13 1 0 -1.703333 -2.034820 1.699455 14 1 0 -2.090685 0.625419 -0.790031 15 1 0 -0.310633 1.405280 -2.180589 16 1 0 -0.294051 2.351471 -0.756063 17 1 0 2.042250 1.824634 -1.007199 18 1 0 1.711367 0.217048 -1.623937 19 1 0 2.646367 0.033697 0.652131 20 1 0 1.422417 1.114251 1.289407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.692990 0.000000 3 C 2.861826 2.785626 0.000000 4 C 2.532076 3.287014 1.530957 0.000000 5 C 1.457243 2.696876 2.534212 1.532076 0.000000 6 C 1.418565 1.164016 2.547288 2.957514 2.548519 7 C 2.518428 2.183372 1.531627 2.529191 2.968980 8 H 3.006604 3.081410 2.171098 2.840844 3.414539 9 H 3.372958 2.502444 2.175602 3.480201 3.941931 10 C 2.535149 2.156978 3.949300 4.405983 3.895429 11 H 2.706426 2.458346 4.725698 4.989570 4.162325 12 H 3.000546 3.072422 4.287145 4.613974 4.236287 13 H 3.401407 2.510067 4.246976 5.018046 4.691665 14 H 1.088534 2.205889 3.937702 3.517223 2.184925 15 H 2.046591 3.595741 3.483775 2.212926 1.100714 16 H 2.056545 2.892954 3.046009 2.211882 1.103084 17 H 3.415973 4.097971 2.172019 1.090131 2.151237 18 H 2.979539 3.961796 2.158280 1.092905 2.148871 19 H 3.901144 3.796217 1.090972 2.161194 3.476544 20 H 3.137410 2.643640 1.094982 2.163856 2.826888 6 7 8 9 10 6 C 0.000000 7 C 1.526653 0.000000 8 H 2.124093 1.094314 0.000000 9 H 2.141621 1.091122 1.752155 0.000000 10 C 1.524768 2.604388 2.823916 2.815435 0.000000 11 H 2.180432 3.537784 3.829252 3.792727 1.089820 12 H 2.140926 2.887085 2.673663 3.209750 1.091157 13 H 2.156719 2.826573 3.128242 2.599726 1.088834 14 H 2.148914 3.501995 3.937844 4.257199 2.724389 15 H 3.308115 3.834719 4.053749 4.869348 4.441741 16 H 3.165161 3.672032 4.315627 4.499218 4.506052 17 H 3.957722 3.479519 3.834736 4.317893 5.443485 18 H 3.333561 2.805343 2.678591 3.816483 4.593685 19 H 3.477549 2.154468 2.459281 2.527217 4.748111 20 H 2.870196 2.162240 3.067815 2.465362 4.280945 11 12 13 14 15 11 H 0.000000 12 H 1.771906 0.000000 13 H 1.773435 1.767653 0.000000 14 H 2.447025 3.216156 3.663940 0.000000 15 H 4.578880 4.607001 5.369231 2.389648 0.000000 16 H 4.623085 5.032150 5.220651 2.491647 1.710213 17 H 5.980042 5.698413 6.020860 4.308878 2.662473 18 H 5.240518 4.539930 5.270295 3.913791 2.410444 19 H 5.626351 4.955544 4.929051 4.986946 4.318494 20 H 4.938965 4.846906 4.455906 4.111557 3.889606 16 17 18 19 20 16 H 0.000000 17 H 2.408097 0.000000 18 H 3.054614 1.753335 0.000000 19 H 4.000143 2.515112 2.467454 0.000000 20 H 2.942945 2.482587 3.062031 1.752647 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3459897 2.2055292 1.5893330 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.6324355527 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.048781 0.452221 -0.526699 2 H 2 1.4430 1.100 -1.102793 0.342316 1.161857 3 C 3 1.9255 1.100 1.609710 0.350105 0.527838 4 C 4 1.9255 1.100 1.410951 0.946880 -0.867936 5 C 5 1.9255 1.100 -0.050236 1.336722 -1.113319 6 C 6 1.9255 1.100 -0.779969 -0.529493 0.461381 7 C 7 1.9255 1.100 0.683204 -0.847343 0.759318 8 H 8 1.4430 1.100 0.969538 -1.682521 0.112778 9 H 9 1.4430 1.100 0.759819 -1.207829 1.786317 10 C 10 1.9255 1.100 -1.795100 -1.644608 0.687095 11 H 11 1.4430 1.100 -2.817780 -1.302029 0.530654 12 H 12 1.4430 1.100 -1.587060 -2.454722 -0.013659 13 H 13 1.4430 1.100 -1.703333 -2.034820 1.699455 14 H 14 1.4430 1.100 -2.090685 0.625419 -0.790031 15 H 15 1.4430 1.100 -0.310633 1.405280 -2.180589 16 H 16 1.4430 1.100 -0.294051 2.351471 -0.756063 17 H 17 1.4430 1.100 2.042250 1.824634 -1.007199 18 H 18 1.4430 1.100 1.711367 0.217048 -1.623937 19 H 19 1.4430 1.100 2.646367 0.033697 0.652131 20 H 20 1.4430 1.100 1.422417 1.114251 1.289407 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.27D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000029 0.000122 0.000003 Rot= 1.000000 0.000331 0.000160 -0.000065 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5964300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 1391. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1269 66. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 1391. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1141 1107. Error on total polarization charges = 0.00967 SCF Done: E(RB3LYP) = -274.436371194 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.92231949D+02 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 -0.000067421 0.000063981 0.000205712 2 1 -0.000001289 0.000087542 -0.000172852 3 6 -0.000056533 0.000086415 0.000040359 4 6 -0.000050821 -0.000130511 -0.000048355 5 6 0.000016272 0.000219965 0.000081455 6 6 0.000133578 -0.000388653 -0.000522616 7 6 -0.000011790 0.000057998 0.000134791 8 1 0.000018768 -0.000002848 0.000049928 9 1 -0.000031675 0.000034037 0.000011603 10 6 0.000044952 0.000000249 0.000128222 11 1 0.000014455 -0.000008331 -0.000021169 12 1 0.000007633 -0.000020900 0.000060688 13 1 -0.000006699 0.000048645 0.000014145 14 1 0.000001545 -0.000007235 0.000019110 15 1 0.000008920 -0.000019538 0.000027499 16 1 0.000022872 0.000017320 -0.000002702 17 1 0.000009284 -0.000036421 -0.000023469 18 1 -0.000033185 -0.000025249 0.000012237 19 1 -0.000005269 0.000011335 0.000013891 20 1 -0.000013597 0.000012199 -0.000008475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522616 RMS 0.000106452 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000010( 1) 3 C 1 -0.000212( 2) 2 -0.000837( 20) 4 C 3 0.000047( 3) 2 -0.000960( 21) 1 -0.000402( 38) 0 5 C 1 0.000197( 4) 4 0.000607( 22) 3 -0.001195( 39) 0 6 C 1 -0.000176( 5) 5 -0.000027( 23) 4 -0.000853( 40) 0 7 C 3 -0.000024( 6) 4 0.000892( 24) 6 -0.000754( 41) 0 8 H 7 -0.000027( 7) 3 0.000016( 25) 6 0.000088( 42) 0 9 H 7 0.000025( 8) 3 -0.000031( 26) 6 0.000175( 43) 0 10 C 6 -0.000032( 9) 1 0.000640( 27) 2 -0.000229( 44) 0 11 H 10 -0.000015( 10) 6 -0.000000( 28) 9 0.000220( 45) 0 12 H 10 -0.000026( 11) 6 0.000061( 29) 11 0.000098( 46) 0 13 H 10 -0.000009( 12) 6 -0.000061( 30) 11 0.000079( 47) 0 14 H 1 -0.000011( 13) 5 0.000035( 31) 6 -0.000006( 48) 0 15 H 5 -0.000034( 14) 1 -0.000008( 32) 4 -0.000016( 49) 0 16 H 5 0.000007( 15) 1 0.000056( 33) 4 0.000016( 50) 0 17 H 4 -0.000023( 16) 3 0.000027( 34) 5 0.000068( 51) 0 18 H 4 -0.000002( 17) 3 -0.000036( 35) 5 0.000076( 52) 0 19 H 3 -0.000008( 18) 4 0.000020( 36) 7 0.000027( 53) 0 20 H 3 0.000003( 19) 4 -0.000035( 37) 7 0.000020( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001195488 RMS 0.000343958 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 100 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06436 NET REACTION COORDINATE UP TO THIS POINT = 3.02840 # OF POINTS ALONG THE PATH = 102 # 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 -1.049107 0.452346 -0.525613 2 1 0 -1.103819 0.351310 1.146469 3 6 0 1.609240 0.350764 0.528177 4 6 0 1.410472 0.945837 -0.868265 5 6 0 -0.050230 1.338878 -1.112018 6 6 0 -0.778800 -0.532887 0.456318 7 6 0 0.683123 -0.846865 0.760445 8 1 0 0.971996 -1.683806 0.117264 9 1 0 0.756820 -1.204568 1.788660 10 6 0 -1.794765 -1.644410 0.688544 11 1 0 -2.816991 -1.302201 0.528679 12 1 0 -1.586197 -2.458149 -0.007972 13 1 0 -1.704232 -2.029938 1.702798 14 1 0 -2.091376 0.625692 -0.787049 15 1 0 -0.310865 1.403133 -2.179428 16 1 0 -0.290990 2.354384 -0.756867 17 1 0 2.043731 1.821856 -1.009485 18 1 0 1.708452 0.213963 -1.623253 19 1 0 2.645854 0.034706 0.653492 20 1 0 1.421217 1.115598 1.288880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.676025 0.000000 3 C 2.861398 2.782620 0.000000 4 C 2.531891 3.276320 1.530906 0.000000 5 C 1.458617 2.680690 2.533860 1.532171 0.000000 6 C 1.417018 1.167797 2.547300 2.955343 2.548331 7 C 2.518435 2.185817 1.531652 2.528935 2.970083 8 H 3.010199 3.083824 2.171269 2.842280 3.419459 9 H 3.370845 2.509012 2.175890 3.480051 3.941367 10 C 2.535068 2.161018 3.948885 4.405290 3.896849 11 H 2.704696 2.459821 4.724809 4.987642 4.161988 12 H 3.004563 3.075464 4.288155 4.615978 4.242113 13 H 3.399521 2.518003 4.245771 5.016670 4.691250 14 H 1.088449 2.188388 3.936999 3.517389 2.186439 15 H 2.045508 3.577247 3.482156 2.211621 1.100647 16 H 2.060575 2.880224 3.045769 2.211648 1.102429 17 H 3.416919 4.088730 2.171934 1.090124 2.151384 18 H 2.977544 3.949568 2.158057 1.092903 2.149362 19 H 3.900955 3.795170 1.090947 2.161499 3.476602 20 H 3.136047 2.642012 1.094985 2.163841 2.824769 6 7 8 9 10 6 C 0.000000 7 C 1.525874 0.000000 8 H 2.122465 1.094349 0.000000 9 H 2.141125 1.091150 1.752008 0.000000 10 C 1.523679 2.604069 2.825399 2.813237 0.000000 11 H 2.179749 3.537208 3.830314 3.790674 1.089775 12 H 2.138712 2.887302 2.675751 3.207660 1.091241 13 H 2.156687 2.826155 3.129844 2.597187 1.088825 14 H 2.147352 3.501571 3.941549 4.253980 2.723732 15 H 3.303679 3.833192 4.055826 4.866804 4.440129 16 H 3.169560 3.674116 4.320442 4.499306 4.510090 17 H 3.957281 3.479365 3.835081 4.317986 5.443561 18 H 3.326983 2.803332 2.678301 3.815624 4.590260 19 H 3.476966 2.154280 2.458175 2.528410 4.747606 20 H 2.872410 2.162241 3.067759 2.464625 4.280256 11 12 13 14 15 11 H 0.000000 12 H 1.771740 0.000000 13 H 1.773807 1.767493 0.000000 14 H 2.444264 3.220596 3.660818 0.000000 15 H 4.575297 4.609902 5.366482 2.390262 0.000000 16 H 4.626438 5.039730 5.222020 2.496133 1.711418 17 H 5.979323 5.700689 6.019969 4.310382 2.662371 18 H 5.235379 4.539166 5.267269 3.912473 2.408546 19 H 5.625440 4.956019 4.928189 4.986559 4.317432 20 H 4.938226 4.847477 4.453556 4.109477 3.887409 16 17 18 19 20 16 H 0.000000 17 H 2.407970 0.000000 18 H 3.054471 1.753409 0.000000 19 H 3.999384 2.514350 2.468689 0.000000 20 H 2.941314 2.483708 3.062020 1.752650 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3472573 2.2061034 1.5895435 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.6821553689 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.049107 0.452346 -0.525613 2 H 2 1.4430 1.100 -1.103819 0.351310 1.146469 3 C 3 1.9255 1.100 1.609240 0.350764 0.528177 4 C 4 1.9255 1.100 1.410472 0.945837 -0.868265 5 C 5 1.9255 1.100 -0.050230 1.338878 -1.112018 6 C 6 1.9255 1.100 -0.778800 -0.532887 0.456318 7 C 7 1.9255 1.100 0.683123 -0.846865 0.760445 8 H 8 1.4430 1.100 0.971996 -1.683806 0.117264 9 H 9 1.4430 1.100 0.756820 -1.204568 1.788660 10 C 10 1.9255 1.100 -1.794765 -1.644410 0.688544 11 H 11 1.4430 1.100 -2.816991 -1.302201 0.528679 12 H 12 1.4430 1.100 -1.586197 -2.458149 -0.007972 13 H 13 1.4430 1.100 -1.704232 -2.029938 1.702798 14 H 14 1.4430 1.100 -2.091376 0.625692 -0.787049 15 H 15 1.4430 1.100 -0.310865 1.403133 -2.179428 16 H 16 1.4430 1.100 -0.290990 2.354384 -0.756867 17 H 17 1.4430 1.100 2.043731 1.821856 -1.009485 18 H 18 1.4430 1.100 1.708452 0.213963 -1.623253 19 H 19 1.4430 1.100 2.645854 0.034706 0.653492 20 H 20 1.4430 1.100 1.421217 1.115598 1.288880 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.25D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000028 0.000159 0.000013 Rot= 1.000000 0.000279 0.000135 -0.000044 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5964300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 1405. Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-15 for 1338 311. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 1405. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 1138 1106. Error on total polarization charges = 0.00966 SCF Done: E(RB3LYP) = -274.436394665 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.92949146D+02 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 -0.000080792 0.000035261 0.000238917 2 1 -0.000002490 0.000116345 -0.000230059 3 6 -0.000058528 0.000077872 0.000043036 4 6 -0.000063556 -0.000114189 -0.000031417 5 6 0.000017442 0.000281523 0.000130002 6 6 0.000174502 -0.000513434 -0.000681644 7 6 -0.000017878 0.000055308 0.000135534 8 1 0.000022633 -0.000009416 0.000051468 9 1 -0.000036354 0.000034850 0.000014350 10 6 0.000038129 0.000040488 0.000207682 11 1 0.000013356 -0.000002893 -0.000019432 12 1 0.000003490 -0.000025862 0.000076382 13 1 -0.000006813 0.000062697 0.000024822 14 1 -0.000002753 -0.000014785 0.000015292 15 1 0.000011993 -0.000013857 0.000021591 16 1 0.000025420 0.000028611 0.000007230 17 1 0.000013358 -0.000031409 -0.000021249 18 1 -0.000033363 -0.000026482 0.000008811 19 1 -0.000004525 0.000008524 0.000013696 20 1 -0.000013270 0.000010848 -0.000005013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681644 RMS 0.000135918 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000049( 1) 3 C 1 -0.000191( 2) 2 -0.001332( 20) 4 C 3 -0.000020( 3) 2 -0.001087( 21) 1 -0.000180( 38) 0 5 C 1 0.000246( 4) 4 0.000490( 22) 3 -0.001324( 39) 0 6 C 1 -0.000193( 5) 5 0.000189( 23) 4 -0.000768( 40) 0 7 C 3 -0.000013( 6) 4 0.000960( 24) 6 -0.000820( 41) 0 8 H 7 -0.000022( 7) 3 0.000019( 25) 6 0.000100( 42) 0 9 H 7 0.000032( 8) 3 -0.000030( 26) 6 0.000198( 43) 0 10 C 6 -0.000052( 9) 1 0.000900( 27) 2 -0.000505( 44) 0 11 H 10 -0.000012( 10) 6 -0.000009( 28) 9 0.000258( 45) 0 12 H 10 -0.000034( 11) 6 0.000086( 29) 11 0.000116( 46) 0 13 H 10 -0.000005( 12) 6 -0.000084( 30) 11 0.000104( 47) 0 14 H 1 -0.000004( 13) 5 0.000043( 31) 6 0.000002( 48) 0 15 H 5 -0.000027( 14) 1 0.000004( 32) 4 -0.000017( 49) 0 16 H 5 0.000021( 15) 1 0.000064( 33) 4 0.000024( 50) 0 17 H 4 -0.000017( 16) 3 0.000021( 34) 5 0.000067( 51) 0 18 H 4 0.000001( 17) 3 -0.000033( 35) 5 0.000078( 52) 0 19 H 3 -0.000006( 18) 4 0.000022( 36) 7 0.000022( 53) 0 20 H 3 0.000005( 19) 4 -0.000028( 37) 7 0.000020( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001332258 RMS 0.000398771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 100 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06438 NET REACTION COORDINATE UP TO THIS POINT = 3.09278 # OF POINTS ALONG THE PATH = 103 # 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 -1.049450 0.452272 -0.524537 2 1 0 -1.104690 0.361080 1.130222 3 6 0 1.608854 0.351235 0.528466 4 6 0 1.410040 0.945114 -0.868430 5 6 0 -0.050243 1.341025 -1.110689 6 6 0 -0.777605 -0.536374 0.451227 7 6 0 0.683026 -0.846533 0.761324 8 1 0 0.974185 -1.685059 0.121167 9 1 0 0.753971 -1.201831 1.790590 10 6 0 -1.794550 -1.643999 0.690182 11 1 0 -2.816297 -1.301951 0.527267 12 1 0 -1.585845 -2.461237 -0.002317 13 1 0 -1.704981 -2.025084 1.706186 14 1 0 -2.092039 0.625340 -0.784522 15 1 0 -0.310895 1.401499 -2.178208 16 1 0 -0.288145 2.357051 -0.757031 17 1 0 2.044998 1.819664 -1.011112 18 1 0 1.705963 0.211639 -1.622676 19 1 0 2.645401 0.035350 0.654578 20 1 0 1.420282 1.116509 1.288592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.658191 0.000000 3 C 2.861050 2.779484 0.000000 4 C 2.531847 3.264900 1.530861 0.000000 5 C 1.460092 2.663425 2.533597 1.532273 0.000000 6 C 1.415428 1.171940 2.547352 2.953319 2.548188 7 C 2.518294 2.188685 1.531675 2.528764 2.971115 8 H 3.013339 3.086518 2.171449 2.843779 3.424048 9 H 3.368708 2.516624 2.176188 3.479969 3.940849 10 C 2.534771 2.165613 3.948452 4.404790 3.898218 11 H 2.702839 2.461468 4.723874 4.985900 4.161644 12 H 3.008150 3.078901 4.289270 4.618302 4.247795 13 H 3.397519 2.527026 4.244457 5.015384 4.690802 14 H 1.088364 2.170470 3.936455 3.517649 2.188040 15 H 2.044779 3.557849 3.480600 2.210300 1.100543 16 H 2.064418 2.865723 3.045391 2.211291 1.101808 17 H 3.417912 4.078396 2.171821 1.090123 2.151522 18 H 2.975922 3.937073 2.157853 1.092906 2.149860 19 H 3.900777 3.794142 1.090924 2.161790 3.476700 20 H 3.135000 2.640310 1.094987 2.163845 2.823012 6 7 8 9 10 6 C 0.000000 7 C 1.525058 0.000000 8 H 2.120656 1.094395 0.000000 9 H 2.140666 1.091173 1.751849 0.000000 10 C 1.522534 2.603728 2.826899 2.810938 0.000000 11 H 2.179026 3.536587 3.831376 3.788512 1.089726 12 H 2.136365 2.887594 2.677957 3.205521 1.091326 13 H 2.156665 2.825655 3.131426 2.594478 1.088812 14 H 2.145785 3.501005 3.944609 4.250827 2.722710 15 H 3.299560 3.831759 4.057757 4.864424 4.438913 16 H 3.173541 3.675802 4.324738 4.499113 4.513543 17 H 3.956822 3.479239 3.835594 4.318069 5.443665 18 H 3.320949 2.801711 2.678423 3.815045 4.587623 19 H 3.476376 2.154072 2.457091 2.529555 4.747067 20 H 2.874702 2.162196 3.067681 2.463873 4.279444 11 12 13 14 15 11 H 0.000000 12 H 1.771557 0.000000 13 H 1.774201 1.767316 0.000000 14 H 2.441269 3.224134 3.657620 0.000000 15 H 4.572229 4.613104 5.364089 2.391078 0.000000 16 H 4.629176 5.046733 5.222830 2.500722 1.712700 17 H 5.978569 5.703228 6.018981 4.311940 2.662181 18 H 5.231065 4.539364 5.264863 3.911325 2.406677 19 H 5.624476 4.956602 4.927179 4.986224 4.316332 20 H 4.937324 4.848043 4.450984 4.107974 3.885472 16 17 18 19 20 16 H 0.000000 17 H 2.407675 0.000000 18 H 3.054276 1.753482 0.000000 19 H 3.998577 2.513718 2.469718 0.000000 20 H 2.939769 2.484620 3.062007 1.752653 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3487985 2.2066329 1.5897102 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.7326969035 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.049450 0.452272 -0.524537 2 H 2 1.4430 1.100 -1.104690 0.361080 1.130222 3 C 3 1.9255 1.100 1.608854 0.351235 0.528466 4 C 4 1.9255 1.100 1.410040 0.945114 -0.868430 5 C 5 1.9255 1.100 -0.050243 1.341025 -1.110689 6 C 6 1.9255 1.100 -0.777605 -0.536374 0.451227 7 C 7 1.9255 1.100 0.683026 -0.846533 0.761324 8 H 8 1.4430 1.100 0.974185 -1.685059 0.121167 9 H 9 1.4430 1.100 0.753971 -1.201831 1.790590 10 C 10 1.9255 1.100 -1.794550 -1.643999 0.690182 11 H 11 1.4430 1.100 -2.816297 -1.301951 0.527267 12 H 12 1.4430 1.100 -1.585845 -2.461237 -0.002317 13 H 13 1.4430 1.100 -1.704981 -2.025084 1.706186 14 H 14 1.4430 1.100 -2.092039 0.625340 -0.784522 15 H 15 1.4430 1.100 -0.310895 1.401499 -2.178208 16 H 16 1.4430 1.100 -0.288145 2.357051 -0.757031 17 H 17 1.4430 1.100 2.044998 1.819664 -1.011112 18 H 18 1.4430 1.100 1.705963 0.211639 -1.622676 19 H 19 1.4430 1.100 2.645401 0.035350 0.654578 20 H 20 1.4430 1.100 1.420282 1.116509 1.288592 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.24D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000026 0.000181 0.000005 Rot= 1.000000 0.000233 0.000111 -0.000025 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5972763. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1410. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1394 930. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1410. Iteration 1 A^-1*A deviation from orthogonality is 6.55D-15 for 1139 1107. Error on total polarization charges = 0.00965 SCF Done: E(RB3LYP) = -274.436425140 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.93379674D+02 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 -0.000100737 0.000016088 0.000300567 2 1 -0.000005408 0.000160506 -0.000299996 3 6 -0.000065155 0.000074250 0.000048287 4 6 -0.000077800 -0.000107543 -0.000017564 5 6 0.000013455 0.000371154 0.000187396 6 6 0.000231735 -0.000680606 -0.000903889 7 6 -0.000023980 0.000054229 0.000142716 8 1 0.000028303 -0.000016251 0.000056671 9 1 -0.000043953 0.000037592 0.000019498 10 6 0.000033690 0.000089057 0.000298303 11 1 0.000012761 0.000004329 -0.000018505 12 1 -0.000000239 -0.000035209 0.000091872 13 1 -0.000006490 0.000076907 0.000040442 14 1 -0.000005382 -0.000021585 0.000018700 15 1 0.000014662 -0.000015066 0.000025494 16 1 0.000033228 0.000035673 0.000011166 17 1 0.000017329 -0.000030949 -0.000020535 18 1 -0.000036611 -0.000029027 0.000007768 19 1 -0.000005325 0.000006872 0.000014831 20 1 -0.000014082 0.000009580 -0.000003223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903889 RMS 0.000178430 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000086( 1) 3 C 1 -0.000188( 2) 2 -0.001882( 20) 4 C 3 -0.000087( 3) 2 -0.001303( 21) 1 0.000080( 38) 0 5 C 1 0.000306( 4) 4 0.000417( 22) 3 -0.001603( 39) 0 6 C 1 -0.000236( 5) 5 0.000443( 23) 4 -0.000789( 40) 0 7 C 3 -0.000001( 6) 4 0.001085( 24) 6 -0.000925( 41) 0 8 H 7 -0.000019( 7) 3 0.000022( 25) 6 0.000118( 42) 0 9 H 7 0.000042( 8) 3 -0.000030( 26) 6 0.000232( 43) 0 10 C 6 -0.000078( 9) 1 0.001203( 27) 2 -0.000810( 44) 0 11 H 10 -0.000010( 10) 6 -0.000023( 28) 9 0.000304( 45) 0 12 H 10 -0.000039( 11) 6 0.000114( 29) 11 0.000137( 46) 0 13 H 10 0.000003( 12) 6 -0.000110( 30) 11 0.000133( 47) 0 14 H 1 -0.000002( 13) 5 0.000059( 31) 6 0.000004( 48) 0 15 H 5 -0.000031( 14) 1 0.000007( 32) 4 -0.000019( 49) 0 16 H 5 0.000028( 15) 1 0.000079( 33) 4 0.000034( 50) 0 17 H 4 -0.000014( 16) 3 0.000017( 34) 5 0.000072( 51) 0 18 H 4 0.000003( 17) 3 -0.000034( 35) 5 0.000085( 52) 0 19 H 3 -0.000007( 18) 4 0.000025( 36) 7 0.000020( 53) 0 20 H 3 0.000006( 19) 4 -0.000024( 37) 7 0.000022( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001881717 RMS 0.000498287 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 100 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06441 NET REACTION COORDINATE UP TO THIS POINT = 3.15719 # OF POINTS ALONG THE PATH = 104 # 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 -1.049822 0.452122 -0.523346 2 1 0 -1.105479 0.371499 1.113343 3 6 0 1.608521 0.351584 0.528716 4 6 0 1.409646 0.944583 -0.868500 5 6 0 -0.050265 1.343119 -1.109387 6 6 0 -0.776391 -0.539910 0.446175 7 6 0 0.682918 -0.846290 0.762040 8 1 0 0.976145 -1.686259 0.124629 9 1 0 0.751265 -1.199491 1.792225 10 6 0 -1.794402 -1.643449 0.691878 11 1 0 -2.815663 -1.301407 0.526263 12 1 0 -1.585839 -2.463968 0.003082 13 1 0 -1.705556 -2.020447 1.709455 14 1 0 -2.092693 0.624604 -0.782213 15 1 0 -0.310791 1.400047 -2.176984 16 1 0 -0.285419 2.359538 -0.756908 17 1 0 2.046122 1.817846 -1.012324 18 1 0 1.703785 0.209787 -1.622167 19 1 0 2.644983 0.035765 0.655495 20 1 0 1.419500 1.117139 1.288447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.639619 0.000000 3 C 2.860723 2.776325 0.000000 4 C 2.531923 3.252995 1.530820 0.000000 5 C 1.461655 2.645383 2.533396 1.532383 0.000000 6 C 1.413812 1.176469 2.547426 2.951414 2.548104 7 C 2.518031 2.191982 1.531693 2.528640 2.972089 8 H 3.016138 3.089511 2.171633 2.845269 3.428330 9 H 3.366543 2.525151 2.176506 3.479939 3.940390 10 C 2.534282 2.170775 3.947995 4.404385 3.899508 11 H 2.700876 2.463332 4.722900 4.984282 4.161285 12 H 3.011315 3.082742 4.290403 4.620692 4.253174 13 H 3.395435 2.537094 4.243087 5.014153 4.690356 14 H 1.088274 2.152158 3.935995 3.517983 2.189707 15 H 2.044321 3.537752 3.479058 2.208955 1.100398 16 H 2.068115 2.850024 3.044949 2.210836 1.101202 17 H 3.418944 4.067305 2.171686 1.090126 2.151656 18 H 2.974641 3.924427 2.157656 1.092912 2.150366 19 H 3.900590 3.793192 1.090902 2.162075 3.476830 20 H 3.134071 2.638591 1.094986 2.163861 2.821505 6 7 8 9 10 6 C 0.000000 7 C 1.524212 0.000000 8 H 2.118699 1.094451 0.000000 9 H 2.140241 1.091193 1.751682 0.000000 10 C 1.521353 2.603363 2.828345 2.808609 0.000000 11 H 2.178284 3.535928 3.832391 3.786294 1.089676 12 H 2.133901 2.887933 2.680180 3.203434 1.091417 13 H 2.156667 2.825075 3.132870 2.591677 1.088800 14 H 2.144220 3.500323 3.947178 4.247723 2.721394 15 H 3.295630 3.830320 4.059423 4.862117 4.437830 16 H 3.177304 3.677256 4.328640 4.498831 4.516626 17 H 3.956364 3.479126 3.836178 4.318156 5.443757 18 H 3.315322 2.800342 2.678759 3.814634 4.585477 19 H 3.475776 2.153850 2.456055 2.530648 4.746496 20 H 2.877008 2.162108 3.067585 2.463149 4.278541 11 12 13 14 15 11 H 0.000000 12 H 1.771365 0.000000 13 H 1.774626 1.767131 0.000000 14 H 2.438096 3.226898 3.654392 0.000000 15 H 4.569439 4.616172 5.361861 2.392043 0.000000 16 H 4.631541 5.053205 5.223409 2.505369 1.714025 17 H 5.977787 5.705797 6.017945 4.313533 2.661960 18 H 5.227319 4.540046 5.262818 3.910350 2.404799 19 H 5.623467 4.957233 4.926056 4.985910 4.315183 20 H 4.936283 4.848562 4.448333 4.106790 3.883704 16 17 18 19 20 16 H 0.000000 17 H 2.407229 0.000000 18 H 3.054019 1.753555 0.000000 19 H 3.997756 2.513178 2.470604 0.000000 20 H 2.938330 2.485396 3.061990 1.752656 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3505083 2.2071438 1.5898664 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.7841828895 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.049822 0.452122 -0.523346 2 H 2 1.4430 1.100 -1.105479 0.371499 1.113343 3 C 3 1.9255 1.100 1.608521 0.351584 0.528716 4 C 4 1.9255 1.100 1.409646 0.944583 -0.868500 5 C 5 1.9255 1.100 -0.050265 1.343119 -1.109387 6 C 6 1.9255 1.100 -0.776391 -0.539910 0.446175 7 C 7 1.9255 1.100 0.682918 -0.846290 0.762040 8 H 8 1.4430 1.100 0.976145 -1.686259 0.124629 9 H 9 1.4430 1.100 0.751265 -1.199491 1.792225 10 C 10 1.9255 1.100 -1.794402 -1.643449 0.691878 11 H 11 1.4430 1.100 -2.815663 -1.301407 0.526263 12 H 12 1.4430 1.100 -1.585839 -2.463968 0.003082 13 H 13 1.4430 1.100 -1.705556 -2.020447 1.709455 14 H 14 1.4430 1.100 -2.092693 0.624604 -0.782213 15 H 15 1.4430 1.100 -0.310791 1.400047 -2.176984 16 H 16 1.4430 1.100 -0.285419 2.359538 -0.756908 17 H 17 1.4430 1.100 2.046122 1.817846 -1.012324 18 H 18 1.4430 1.100 1.703785 0.209787 -1.622167 19 H 19 1.4430 1.100 2.644983 0.035765 0.655495 20 H 20 1.4430 1.100 1.419500 1.117139 1.288447 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.23D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000024 0.000193 -0.000011 Rot= 1.000000 0.000200 0.000093 -0.000011 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5964300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1396. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1308 324. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1396. Iteration 1 A^-1*A deviation from orthogonality is 5.38D-15 for 1140 1107. Error on total polarization charges = 0.00964 SCF Done: E(RB3LYP) = -274.436465064 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.93466409D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=653394286. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 8.39D-02 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 5.47D-03 9.49D-03. 57 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 4.80D-05 1.20D-03. 57 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 1.41D-07 4.05D-05. 57 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 1.88D-10 1.28D-06. 30 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 2.44D-13 6.03D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 2.92D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 317 with 63 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 -0.000128552 0.000001312 0.000398700 2 1 -0.000012346 0.000221975 -0.000391289 3 6 -0.000075537 0.000074399 0.000055170 4 6 -0.000094049 -0.000108393 -0.000007069 5 6 0.000009079 0.000479349 0.000253193 6 6 0.000306778 -0.000895050 -0.001182882 7 6 -0.000031995 0.000057250 0.000159870 8 1 0.000034641 -0.000022883 0.000064956 9 1 -0.000054054 0.000042130 0.000025032 10 6 0.000031996 0.000147693 0.000402037 11 1 0.000013640 0.000012579 -0.000017513 12 1 -0.000004259 -0.000045329 0.000108862 13 1 -0.000005772 0.000092484 0.000057727 14 1 -0.000008666 -0.000030050 0.000025796 15 1 0.000017182 -0.000020132 0.000031374 16 1 0.000044873 0.000044614 0.000013723 17 1 0.000021206 -0.000033732 -0.000020719 18 1 -0.000041969 -0.000032241 0.000008563 19 1 -0.000007005 0.000005572 0.000016874 20 1 -0.000015192 0.000008453 -0.000002404 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182882 RMS 0.000233328 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000134( 1) 3 C 1 -0.000198( 2) 2 -0.002487( 20) 4 C 3 -0.000156( 3) 2 -0.001585( 21) 1 0.000367( 38) 0 5 C 1 0.000380( 4) 4 0.000373( 22) 3 -0.001996( 39) 0 6 C 1 -0.000297( 5) 5 0.000732( 23) 4 -0.000889( 40) 0 7 C 3 0.000010( 6) 4 0.001254( 24) 6 -0.001074( 41) 0 8 H 7 -0.000019( 7) 3 0.000027( 25) 6 0.000142( 42) 0 9 H 7 0.000051( 8) 3 -0.000030( 26) 6 0.000274( 43) 0 10 C 6 -0.000114( 9) 1 0.001550( 27) 2 -0.001152( 44) 0 11 H 10 -0.000008( 10) 6 -0.000039( 28) 9 0.000354( 45) 0 12 H 10 -0.000044( 11) 6 0.000146( 29) 11 0.000161( 46) 0 13 H 10 0.000012( 12) 6 -0.000139( 30) 11 0.000164( 47) 0 14 H 1 -0.000002( 13) 5 0.000083( 31) 6 0.000005( 48) 0 15 H 5 -0.000039( 14) 1 0.000005( 32) 4 -0.000024( 49) 0 16 H 5 0.000034( 15) 1 0.000104( 33) 4 0.000047( 50) 0 17 H 4 -0.000014( 16) 3 0.000013( 34) 5 0.000080( 51) 0 18 H 4 0.000003( 17) 3 -0.000037( 35) 5 0.000097( 52) 0 19 H 3 -0.000008( 18) 4 0.000031( 36) 7 0.000018( 53) 0 20 H 3 0.000006( 19) 4 -0.000022( 37) 7 0.000025( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002486554 RMS 0.000629945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 100 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06443 NET REACTION COORDINATE UP TO THIS POINT = 3.22162 # OF POINTS ALONG THE PATH = 105 # 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 -1.050246 0.451951 -0.521921 2 1 0 -1.106350 0.382727 1.095712 3 6 0 1.608228 0.351853 0.528930 4 6 0 1.409289 0.944177 -0.868518 5 6 0 -0.050282 1.345108 -1.108191 6 6 0 -0.775167 -0.543478 0.441240 7 6 0 0.682786 -0.846076 0.762665 8 1 0 0.977813 -1.687345 0.127675 9 1 0 0.748747 -1.197526 1.793623 10 6 0 -1.794289 -1.642799 0.693550 11 1 0 -2.815071 -1.300635 0.525592 12 1 0 -1.586067 -2.466250 0.007993 13 1 0 -1.705915 -2.016241 1.712469 14 1 0 -2.093332 0.623435 -0.780171 15 1 0 -0.310523 1.398690 -2.175821 16 1 0 -0.282774 2.361808 -0.756597 17 1 0 2.047121 1.816314 -1.013228 18 1 0 1.701910 0.208281 -1.621717 19 1 0 2.644586 0.035997 0.656281 20 1 0 1.418854 1.117580 1.288392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.620085 0.000000 3 C 2.860384 2.773288 0.000000 4 C 2.532139 3.240658 1.530780 0.000000 5 C 1.463341 2.626527 2.533254 1.532493 0.000000 6 C 1.412172 1.181470 2.547524 2.949649 2.548127 7 C 2.517626 2.195879 1.531701 2.528551 2.973008 8 H 3.018541 3.092899 2.171810 2.846661 3.432217 9 H 3.364357 2.534890 2.176863 3.479972 3.940045 10 C 2.533565 2.176637 3.947513 4.404022 3.900694 11 H 2.698787 2.465455 4.721896 4.982764 4.160920 12 H 3.013936 3.087058 4.291457 4.622925 4.258045 13 H 3.393284 2.548512 4.241719 5.012990 4.689979 14 H 1.088176 2.133310 3.935613 3.518385 2.191452 15 H 2.044233 3.516880 3.477521 2.207572 1.100196 16 H 2.071627 2.833035 3.044403 2.210267 1.100613 17 H 3.420022 4.055512 2.171526 1.090135 2.151779 18 H 2.973767 3.911671 2.157469 1.092922 2.150875 19 H 3.900380 3.792472 1.090881 2.162351 3.476988 20 H 3.133170 2.637004 1.094980 2.163891 2.820237 6 7 8 9 10 6 C 0.000000 7 C 1.523321 0.000000 8 H 2.116528 1.094525 0.000000 9 H 2.139867 1.091211 1.751506 0.000000 10 C 1.520124 2.602969 2.829619 2.806325 0.000000 11 H 2.177524 3.535227 3.833255 3.784089 1.089625 12 H 2.131270 2.888285 2.682256 3.201482 1.091520 13 H 2.156698 2.824413 3.134029 2.588870 1.088790 14 H 2.142683 3.499520 3.949154 4.244729 2.719761 15 H 3.291947 3.828882 4.060728 4.859925 4.436835 16 H 3.180873 3.678449 4.332050 4.498502 4.519345 17 H 3.955933 3.479013 3.836757 4.318266 5.443803 18 H 3.310112 2.799207 2.679195 3.814362 4.583706 19 H 3.475161 2.153608 2.455090 2.531666 4.745878 20 H 2.879325 2.161974 3.067472 2.462523 4.277595 11 12 13 14 15 11 H 0.000000 12 H 1.771163 0.000000 13 H 1.775104 1.766949 0.000000 14 H 2.434742 3.228727 3.651196 0.000000 15 H 4.566919 4.618855 5.359820 2.393171 0.000000 16 H 4.633576 5.058984 5.223881 2.510103 1.715390 17 H 5.976977 5.708179 6.016908 4.315163 2.661676 18 H 5.224067 4.540910 5.261042 3.909529 2.402914 19 H 5.622412 4.957816 4.924843 4.985614 4.313978 20 H 4.935154 4.849001 4.445769 4.105921 3.882079 16 17 18 19 20 16 H 0.000000 17 H 2.406623 0.000000 18 H 3.053700 1.753625 0.000000 19 H 3.996881 2.512719 2.471354 0.000000 20 H 2.936941 2.486042 3.061973 1.752657 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3523647 2.2076447 1.5900306 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.8369948553 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.050246 0.451951 -0.521921 2 H 2 1.4430 1.100 -1.106350 0.382727 1.095712 3 C 3 1.9255 1.100 1.608228 0.351853 0.528930 4 C 4 1.9255 1.100 1.409289 0.944177 -0.868518 5 C 5 1.9255 1.100 -0.050282 1.345108 -1.108191 6 C 6 1.9255 1.100 -0.775167 -0.543478 0.441240 7 C 7 1.9255 1.100 0.682786 -0.846076 0.762665 8 H 8 1.4430 1.100 0.977813 -1.687345 0.127675 9 H 9 1.4430 1.100 0.748747 -1.197526 1.793623 10 C 10 1.9255 1.100 -1.794289 -1.642799 0.693550 11 H 11 1.4430 1.100 -2.815071 -1.300635 0.525592 12 H 12 1.4430 1.100 -1.586067 -2.466250 0.007993 13 H 13 1.4430 1.100 -1.705915 -2.016241 1.712469 14 H 14 1.4430 1.100 -2.093332 0.623435 -0.780171 15 H 15 1.4430 1.100 -0.310523 1.398690 -2.175821 16 H 16 1.4430 1.100 -0.282774 2.361808 -0.756597 17 H 17 1.4430 1.100 2.047121 1.816314 -1.013228 18 H 18 1.4430 1.100 1.701910 0.208281 -1.621717 19 H 19 1.4430 1.100 2.644586 0.035997 0.656281 20 H 20 1.4430 1.100 1.418854 1.117580 1.288392 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.21D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000021 0.000202 -0.000040 Rot= 1.000000 0.000176 0.000082 -0.000001 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5964300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1409. Iteration 1 A*A^-1 deviation from orthogonality is 1.53D-15 for 1274 4. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1409. Iteration 1 A^-1*A deviation from orthogonality is 6.88D-15 for 1139 1107. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -274.436517038 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.93164719D+02 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 -0.000149855 -0.000036788 0.000499914 2 1 -0.000023447 0.000306969 -0.000490051 3 6 -0.000087849 0.000076455 0.000063149 4 6 -0.000110768 -0.000115014 -0.000000399 5 6 -0.000004401 0.000617860 0.000358699 6 6 0.000398011 -0.001154825 -0.001551460 7 6 -0.000045733 0.000063321 0.000186695 8 1 0.000042319 -0.000027614 0.000079714 9 1 -0.000067709 0.000050307 0.000032610 10 6 0.000032929 0.000215687 0.000527486 11 1 0.000017151 0.000022119 -0.000014548 12 1 -0.000009826 -0.000054624 0.000130454 13 1 -0.000005983 0.000110984 0.000075253 14 1 -0.000015217 -0.000036744 0.000047899 15 1 0.000012468 -0.000034120 0.000035511 16 1 0.000067351 0.000059428 0.000011437 17 1 0.000025523 -0.000039915 -0.000021908 18 1 -0.000049161 -0.000037112 0.000011699 19 1 -0.000010248 0.000004426 0.000019798 20 1 -0.000015554 0.000009200 -0.000001952 ------------------------------------------------------------------- Cartesian Forces: Max 0.001551460 RMS 0.000302940 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000178( 1) 3 C 1 -0.000217( 2) 2 -0.003191( 20) 4 C 3 -0.000229( 3) 2 -0.001939( 21) 1 0.000684( 38) 0 5 C 1 0.000464( 4) 4 0.000357( 22) 3 -0.002517( 39) 0 6 C 1 -0.000397( 5) 5 0.001074( 23) 4 -0.001062( 40) 0 7 C 3 0.000022( 6) 4 0.001487( 24) 6 -0.001296( 41) 0 8 H 7 -0.000023( 7) 3 0.000033( 25) 6 0.000173( 42) 0 9 H 7 0.000062( 8) 3 -0.000031( 26) 6 0.000327( 43) 0 10 C 6 -0.000158( 9) 1 0.001968( 27) 2 -0.001556( 44) 0 11 H 10 -0.000008( 10) 6 -0.000059( 28) 9 0.000408( 45) 0 12 H 10 -0.000054( 11) 6 0.000182( 29) 11 0.000187( 46) 0 13 H 10 0.000020( 12) 6 -0.000171( 30) 11 0.000200( 47) 0 14 H 1 -0.000010( 13) 5 0.000126( 31) 6 -0.000012( 48) 0 15 H 5 -0.000047( 14) 1 -0.000021( 32) 4 -0.000033( 49) 0 16 H 5 0.000039( 15) 1 0.000156( 33) 4 0.000065( 50) 0 17 H 4 -0.000017( 16) 3 0.000011( 34) 5 0.000094( 51) 0 18 H 4 0.000002( 17) 3 -0.000045( 35) 5 0.000113( 52) 0 19 H 3 -0.000010( 18) 4 0.000038( 36) 7 0.000017( 53) 0 20 H 3 0.000006( 19) 4 -0.000022( 37) 7 0.000025( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003190734 RMS 0.000798105 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 100 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06444 NET REACTION COORDINATE UP TO THIS POINT = 3.28606 # OF POINTS ALONG THE PATH = 106 # 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 -1.050681 0.451768 -0.520420 2 1 0 -1.107254 0.394238 1.077874 3 6 0 1.607961 0.352076 0.529123 4 6 0 1.408951 0.943831 -0.868513 5 6 0 -0.050311 1.347057 -1.107006 6 6 0 -0.773936 -0.547054 0.436338 7 6 0 0.682643 -0.845884 0.763241 8 1 0 0.979380 -1.688400 0.130565 9 1 0 0.746284 -1.195699 1.794924 10 6 0 -1.794195 -1.642099 0.695218 11 1 0 -2.814499 -1.299717 0.525149 12 1 0 -1.586469 -2.468317 0.012658 13 1 0 -1.706150 -2.012250 1.715363 14 1 0 -2.093983 0.622181 -0.778092 15 1 0 -0.310262 1.397237 -2.174666 16 1 0 -0.280122 2.364050 -0.756331 17 1 0 2.048065 1.814913 -1.013992 18 1 0 1.700166 0.206931 -1.621289 19 1 0 2.644203 0.036125 0.656993 20 1 0 1.418303 1.117931 1.288373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.600329 0.000000 3 C 2.860045 2.770433 0.000000 4 C 2.532407 3.228275 1.530741 0.000000 5 C 1.465048 2.607430 2.533135 1.532617 0.000000 6 C 1.410538 1.186886 2.547641 2.947943 2.548175 7 C 2.517160 2.200142 1.531709 2.528482 2.973892 8 H 3.020802 3.096581 2.171981 2.848040 3.435963 9 H 3.362149 2.545126 2.177233 3.480030 3.939717 10 C 2.532759 2.182884 3.947022 4.403684 3.901819 11 H 2.696658 2.467726 4.720867 4.981298 4.160538 12 H 3.016312 3.091691 4.292521 4.625123 4.262688 13 H 3.391128 2.560518 4.240345 5.011854 4.689617 14 H 1.088078 2.114284 3.935245 3.518832 2.193223 15 H 2.044177 3.495743 3.475977 2.206197 1.099995 16 H 2.075148 2.815779 3.043894 2.209654 1.100028 17 H 3.421112 4.043546 2.171357 1.090144 2.151912 18 H 2.973048 3.898996 2.157276 1.092932 2.151405 19 H 3.900157 3.791941 1.090859 2.162625 3.477160 20 H 3.132314 2.635618 1.094972 2.163921 2.819072 6 7 8 9 10 6 C 0.000000 7 C 1.522428 0.000000 8 H 2.114305 1.094607 0.000000 9 H 2.139525 1.091234 1.751336 0.000000 10 C 1.518904 2.602558 2.830846 2.804043 0.000000 11 H 2.176760 3.534494 3.834095 3.781841 1.089573 12 H 2.128607 2.888691 2.684353 3.199651 1.091638 13 H 2.156786 2.823699 3.135049 2.586023 1.088788 14 H 2.141138 3.498652 3.950949 4.241723 2.717992 15 H 3.288252 3.827368 4.061825 4.857700 4.435747 16 H 3.184468 3.679631 4.335352 4.498246 4.522017 17 H 3.955507 3.478904 3.837356 4.318382 5.443831 18 H 3.305071 2.798169 2.679702 3.814153 4.582103 19 H 3.474545 2.153357 2.454129 2.532661 4.745236 20 H 2.881675 2.161834 3.067354 2.461927 4.276650 11 12 13 14 15 11 H 0.000000 12 H 1.770969 0.000000 13 H 1.775598 1.766784 0.000000 14 H 2.431311 3.230176 3.648007 0.000000 15 H 4.564402 4.621212 5.357745 2.394325 0.000000 16 H 4.635563 5.064549 5.224445 2.514890 1.716773 17 H 5.976153 5.710509 6.015869 4.316807 2.661452 18 H 5.221051 4.541883 5.259372 3.908833 2.401015 19 H 5.621324 4.958425 4.923571 4.985312 4.312746 20 H 4.933978 4.849462 4.443260 4.105143 3.880539 16 17 18 19 20 16 H 0.000000 17 H 2.405909 0.000000 18 H 3.053335 1.753696 0.000000 19 H 3.996047 2.512301 2.472033 0.000000 20 H 2.935689 2.486618 3.061943 1.752648 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3542438 2.2081362 1.5901956 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.8893791470 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.050681 0.451768 -0.520420 2 H 2 1.4430 1.100 -1.107254 0.394238 1.077874 3 C 3 1.9255 1.100 1.607961 0.352076 0.529123 4 C 4 1.9255 1.100 1.408951 0.943831 -0.868513 5 C 5 1.9255 1.100 -0.050311 1.347057 -1.107006 6 C 6 1.9255 1.100 -0.773936 -0.547054 0.436338 7 C 7 1.9255 1.100 0.682643 -0.845884 0.763241 8 H 8 1.4430 1.100 0.979380 -1.688400 0.130565 9 H 9 1.4430 1.100 0.746284 -1.195699 1.794924 10 C 10 1.9255 1.100 -1.794195 -1.642099 0.695218 11 H 11 1.4430 1.100 -2.814499 -1.299717 0.525149 12 H 12 1.4430 1.100 -1.586469 -2.468317 0.012658 13 H 13 1.4430 1.100 -1.706150 -2.012250 1.715363 14 H 14 1.4430 1.100 -2.093983 0.622181 -0.778092 15 H 15 1.4430 1.100 -0.310262 1.397237 -2.174666 16 H 16 1.4430 1.100 -0.280122 2.364050 -0.756331 17 H 17 1.4430 1.100 2.048065 1.814913 -1.013992 18 H 18 1.4430 1.100 1.700166 0.206931 -1.621289 19 H 19 1.4430 1.100 2.644203 0.036125 0.656993 20 H 20 1.4430 1.100 1.418303 1.117931 1.288373 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.20D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000020 0.000206 -0.000049 Rot= 1.000000 0.000163 0.000074 0.000006 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5972763. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1411. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1309 322. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1410. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-14 for 1145 1107. Error on total polarization charges = 0.00962 SCF Done: E(RB3LYP) = -274.436583733 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.92430685D+02 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 -0.000211448 -0.000021105 0.000716431 2 1 -0.000032374 0.000409155 -0.000643899 3 6 -0.000101683 0.000081951 0.000070731 4 6 -0.000133205 -0.000123205 0.000007987 5 6 -0.000000425 0.000743045 0.000404065 6 6 0.000510841 -0.001484835 -0.001917692 7 6 -0.000067350 0.000079265 0.000220033 8 1 0.000048145 -0.000033060 0.000095136 9 1 -0.000083815 0.000058133 0.000035885 10 6 0.000037983 0.000290641 0.000653982 11 1 0.000021808 0.000031309 -0.000012665 12 1 -0.000016839 -0.000060101 0.000156520 13 1 -0.000001305 0.000133238 0.000088598 14 1 -0.000017253 -0.000057546 0.000047792 15 1 0.000023894 -0.000038715 0.000046038 16 1 0.000080328 0.000070389 0.000019148 17 1 0.000030413 -0.000047029 -0.000023609 18 1 -0.000058317 -0.000041811 0.000013815 19 1 -0.000012441 0.000002445 0.000022886 20 1 -0.000016956 0.000007835 -0.000001184 ------------------------------------------------------------------- Cartesian Forces: Max 0.001917692 RMS 0.000381656 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000276( 1) 3 C 1 -0.000257( 2) 2 -0.003894( 20) 4 C 3 -0.000299( 3) 2 -0.002301( 21) 1 0.001027( 38) 0 5 C 1 0.000571( 4) 4 0.000343( 22) 3 -0.003085( 39) 0 6 C 1 -0.000463( 5) 5 0.001421( 23) 4 -0.001289( 40) 0 7 C 3 0.000036( 6) 4 0.001701( 24) 6 -0.001555( 41) 0 8 H 7 -0.000028( 7) 3 0.000043( 25) 6 0.000204( 42) 0 9 H 7 0.000067( 8) 3 -0.000025( 26) 6 0.000380( 43) 0 10 C 6 -0.000219( 9) 1 0.002398( 27) 2 -0.001969( 44) 0 11 H 10 -0.000010( 10) 6 -0.000079( 28) 9 0.000459( 45) 0 12 H 10 -0.000069( 11) 6 0.000220( 29) 11 0.000213( 46) 0 13 H 10 0.000024( 12) 6 -0.000214( 30) 11 0.000231( 47) 0 14 H 1 -0.000003( 13) 5 0.000158( 31) 6 0.000011( 48) 0 15 H 5 -0.000060( 14) 1 -0.000007( 32) 4 -0.000045( 49) 0 16 H 5 0.000050( 15) 1 0.000181( 33) 4 0.000085( 50) 0 17 H 4 -0.000020( 16) 3 0.000008( 34) 5 0.000109( 51) 0 18 H 4 0.000001( 17) 3 -0.000050( 35) 5 0.000133( 52) 0 19 H 3 -0.000011( 18) 4 0.000046( 36) 7 0.000014( 53) 0 20 H 3 0.000006( 19) 4 -0.000020( 37) 7 0.000029( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003893725 RMS 0.000974761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 100 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 3.35051 # OF POINTS ALONG THE PATH = 107 # 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 -1.051157 0.451613 -0.518726 2 1 0 -1.108268 0.406353 1.059543 3 6 0 1.607716 0.352262 0.529292 4 6 0 1.408634 0.943536 -0.868493 5 6 0 -0.050328 1.348904 -1.105937 6 6 0 -0.772708 -0.550633 0.431571 7 6 0 0.682473 -0.845685 0.763782 8 1 0 0.980743 -1.689377 0.133243 9 1 0 0.743929 -1.194063 1.796100 10 6 0 -1.794102 -1.641362 0.696833 11 1 0 -2.813937 -1.298722 0.524852 12 1 0 -1.586938 -2.470107 0.016983 13 1 0 -1.706236 -2.008558 1.718053 14 1 0 -2.094608 0.620614 -0.776284 15 1 0 -0.309854 1.395890 -2.173583 16 1 0 -0.277525 2.366112 -0.755941 17 1 0 2.048953 1.813631 -1.014637 18 1 0 1.698570 0.205723 -1.620884 19 1 0 2.643829 0.036157 0.657634 20 1 0 1.417834 1.118191 1.288389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.579950 0.000000 3 C 2.859689 2.767790 0.000000 4 C 2.532764 3.215693 1.530699 0.000000 5 C 1.466835 2.587845 2.533057 1.532733 0.000000 6 C 1.408934 1.192799 2.547781 2.946346 2.548333 7 C 2.516602 2.204955 1.531711 2.528427 2.974738 8 H 3.022833 3.100658 2.172151 2.849350 3.439451 9 H 3.359912 2.556263 2.177625 3.480117 3.939460 10 C 2.531817 2.189763 3.946515 4.403346 3.902873 11 H 2.694462 2.470320 4.719829 4.979883 4.160160 12 H 3.018359 3.096784 4.293488 4.627145 4.266962 13 H 3.388916 2.573518 4.238975 5.010738 4.689296 14 H 1.087974 2.095002 3.934939 3.519302 2.195031 15 H 2.044441 3.474155 3.474445 2.204787 1.099741 16 H 2.078481 2.797637 3.043279 2.208964 1.099467 17 H 3.422236 4.031215 2.171176 1.090153 2.152042 18 H 2.972577 3.886294 2.157078 1.092943 2.151901 19 H 3.899917 3.791676 1.090837 2.162893 3.477351 20 H 3.131439 2.634441 1.094958 2.163961 2.818071 6 7 8 9 10 6 C 0.000000 7 C 1.521504 0.000000 8 H 2.111949 1.094696 0.000000 9 H 2.139189 1.091249 1.751146 0.000000 10 C 1.517663 2.602116 2.831908 2.801798 0.000000 11 H 2.175996 3.533726 3.834784 3.779609 1.089515 12 H 2.125849 2.889062 2.686269 3.197888 1.091755 13 H 2.156863 2.822913 3.135818 2.583177 1.088781 14 H 2.139662 3.497716 3.952351 4.238810 2.716047 15 H 3.284815 3.825897 4.062753 4.855585 4.434770 16 H 3.187913 3.680598 4.338304 4.497903 4.524424 17 H 3.955127 3.478794 3.837938 4.318513 5.443820 18 H 3.300282 2.797239 2.680232 3.813990 4.580644 19 H 3.473925 2.153098 2.453224 2.533607 4.744559 20 H 2.884023 2.161662 3.067222 2.461389 4.275700 11 12 13 14 15 11 H 0.000000 12 H 1.770762 0.000000 13 H 1.776119 1.766606 0.000000 14 H 2.427806 3.231030 3.644872 0.000000 15 H 4.562118 4.623360 5.355836 2.395589 0.000000 16 H 4.637330 5.069614 5.224902 2.519716 1.718163 17 H 5.975322 5.712648 6.014829 4.318472 2.661134 18 H 5.218263 4.542823 5.257780 3.908156 2.399113 19 H 5.620209 4.958950 4.922237 4.985028 4.311486 20 H 4.932783 4.849846 4.440832 4.104596 3.879082 16 17 18 19 20 16 H 0.000000 17 H 2.405131 0.000000 18 H 3.052927 1.753759 0.000000 19 H 3.995147 2.511929 2.472633 0.000000 20 H 2.934423 2.487143 3.061909 1.752631 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3561669 2.2086190 1.5903699 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.9421225735 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.051157 0.451613 -0.518726 2 H 2 1.4430 1.100 -1.108268 0.406353 1.059543 3 C 3 1.9255 1.100 1.607716 0.352262 0.529292 4 C 4 1.9255 1.100 1.408634 0.943536 -0.868493 5 C 5 1.9255 1.100 -0.050328 1.348904 -1.105937 6 C 6 1.9255 1.100 -0.772708 -0.550633 0.431571 7 C 7 1.9255 1.100 0.682473 -0.845685 0.763782 8 H 8 1.4430 1.100 0.980743 -1.689377 0.133243 9 H 9 1.4430 1.100 0.743929 -1.194063 1.796100 10 C 10 1.9255 1.100 -1.794102 -1.641362 0.696833 11 H 11 1.4430 1.100 -2.813937 -1.298722 0.524852 12 H 12 1.4430 1.100 -1.586938 -2.470107 0.016983 13 H 13 1.4430 1.100 -1.706236 -2.008558 1.718053 14 H 14 1.4430 1.100 -2.094608 0.620614 -0.776284 15 H 15 1.4430 1.100 -0.309854 1.395890 -2.173583 16 H 16 1.4430 1.100 -0.277525 2.366112 -0.755941 17 H 17 1.4430 1.100 2.048953 1.813631 -1.014637 18 H 18 1.4430 1.100 1.698570 0.205723 -1.620884 19 H 19 1.4430 1.100 2.643829 0.036157 0.657634 20 H 20 1.4430 1.100 1.417834 1.118191 1.288389 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.18D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000018 0.000211 -0.000072 Rot= 1.000000 0.000155 0.000070 0.000010 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5930508. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1404. Iteration 1 A*A^-1 deviation from orthogonality is 1.32D-15 for 1397 1386. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1404. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-14 for 1136 1104. Error on total polarization charges = 0.00960 SCF Done: E(RB3LYP) = -274.436668266 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.91230338D+02 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 -0.000276529 -0.000026334 0.000971798 2 1 -0.000047714 0.000539923 -0.000819457 3 6 -0.000118943 0.000089020 0.000078066 4 6 -0.000156333 -0.000138601 0.000012087 5 6 0.000002340 0.000894026 0.000470857 6 6 0.000639781 -0.001865562 -0.002366233 7 6 -0.000100066 0.000109452 0.000270181 8 1 0.000052740 -0.000039868 0.000109651 9 1 -0.000099447 0.000065287 0.000043662 10 6 0.000048375 0.000386369 0.000805691 11 1 0.000025690 0.000043487 -0.000010690 12 1 -0.000021593 -0.000067749 0.000179017 13 1 0.000002488 0.000153079 0.000107126 14 1 -0.000021905 -0.000082094 0.000054921 15 1 0.000030852 -0.000048035 0.000050509 16 1 0.000102983 0.000083148 0.000024440 17 1 0.000036482 -0.000053721 -0.000025363 18 1 -0.000065886 -0.000048374 0.000016307 19 1 -0.000015448 -0.000000754 0.000026097 20 1 -0.000017867 0.000007301 0.000001334 ------------------------------------------------------------------- Cartesian Forces: Max 0.002366233 RMS 0.000476422 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000392( 1) 3 C 1 -0.000304( 2) 2 -0.004674( 20) 4 C 3 -0.000369( 3) 2 -0.002687( 21) 1 0.001391( 38) 0 5 C 1 0.000693( 4) 4 0.000348( 22) 3 -0.003740( 39) 0 6 C 1 -0.000558( 5) 5 0.001810( 23) 4 -0.001571( 40) 0 7 C 3 0.000050( 6) 4 0.001952( 24) 6 -0.001886( 41) 0 8 H 7 -0.000031( 7) 3 0.000056( 25) 6 0.000233( 42) 0 9 H 7 0.000078( 8) 3 -0.000022( 26) 6 0.000434( 43) 0 10 C 6 -0.000295( 9) 1 0.002886( 27) 2 -0.002436( 44) 0 11 H 10 -0.000010( 10) 6 -0.000104( 28) 9 0.000512( 45) 0 12 H 10 -0.000080( 11) 6 0.000254( 29) 11 0.000240( 46) 0 13 H 10 0.000032( 12) 6 -0.000254( 30) 11 0.000265( 47) 0 14 H 1 0.000002( 13) 5 0.000206( 31) 6 0.000029( 48) 0 15 H 5 -0.000069( 14) 1 -0.000009( 32) 4 -0.000062( 49) 0 16 H 5 0.000059( 15) 1 0.000224( 33) 4 0.000114( 50) 0 17 H 4 -0.000022( 16) 3 0.000005( 34) 5 0.000126( 51) 0 18 H 4 0.000001( 17) 3 -0.000059( 35) 5 0.000151( 52) 0 19 H 3 -0.000013( 18) 4 0.000056( 36) 7 0.000009( 53) 0 20 H 3 0.000008( 19) 4 -0.000016( 37) 7 0.000031( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004674346 RMS 0.001176196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 100 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 3.41496 # OF POINTS ALONG THE PATH = 108 # 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 -1.051665 0.451483 -0.516867 2 1 0 -1.109416 0.418995 1.040818 3 6 0 1.607489 0.352424 0.529440 4 6 0 1.408339 0.943273 -0.868469 5 6 0 -0.050333 1.350657 -1.104972 6 6 0 -0.771486 -0.554206 0.426931 7 6 0 0.682275 -0.845470 0.764310 8 1 0 0.981910 -1.690269 0.135727 9 1 0 0.741691 -1.192597 1.797182 10 6 0 -1.794006 -1.640599 0.698398 11 1 0 -2.813381 -1.297667 0.524663 12 1 0 -1.587433 -2.471639 0.020971 13 1 0 -1.706208 -2.005170 1.720556 14 1 0 -2.095211 0.618777 -0.774701 15 1 0 -0.309344 1.394603 -2.172578 16 1 0 -0.274943 2.368032 -0.755490 17 1 0 2.049791 1.812449 -1.015188 18 1 0 1.697125 0.204621 -1.620499 19 1 0 2.643460 0.036103 0.658216 20 1 0 1.417445 1.118384 1.288442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.559094 0.000000 3 C 2.859313 2.765414 0.000000 4 C 2.533200 3.203020 1.530657 0.000000 5 C 1.468688 2.567891 2.533011 1.532847 0.000000 6 C 1.407362 1.199239 2.547942 2.944850 2.548586 7 C 2.515959 2.210313 1.531709 2.528386 2.975551 8 H 3.024634 3.105129 2.172315 2.850578 3.442687 9 H 3.357670 2.568250 2.178043 3.480238 3.939282 10 C 2.530760 2.197235 3.945992 4.403008 3.903863 11 H 2.692203 2.473225 4.718783 4.978509 4.159779 12 H 3.020093 3.102314 4.294345 4.628972 4.270875 13 H 3.386685 2.587427 4.237640 5.009668 4.689041 14 H 1.087866 2.075528 3.934681 3.519794 2.196873 15 H 2.044968 3.452223 3.472936 2.203369 1.099455 16 H 2.081681 2.778816 3.042577 2.208199 1.098926 17 H 3.423387 4.018640 2.170986 1.090162 2.152170 18 H 2.972337 3.873659 2.156876 1.092956 2.152388 19 H 3.899655 3.791711 1.090815 2.163157 3.477557 20 H 3.130559 2.633532 1.094941 2.164027 2.817225 6 7 8 9 10 6 C 0.000000 7 C 1.520552 0.000000 8 H 2.109463 1.094798 0.000000 9 H 2.138886 1.091262 1.750947 0.000000 10 C 1.516407 2.601642 2.832803 2.799605 0.000000 11 H 2.175230 3.532921 3.835316 3.777417 1.089456 12 H 2.122999 2.889387 2.687980 3.196199 1.091882 13 H 2.156958 2.822085 3.136371 2.580378 1.088774 14 H 2.138237 3.496713 3.953384 4.235997 2.713950 15 H 3.281598 3.824467 4.063502 4.853584 4.433867 16 H 3.191262 3.681393 4.340940 4.497529 4.526640 17 H 3.954790 3.478684 3.838491 4.318664 5.443775 18 H 3.295728 2.796412 2.680759 3.813872 4.579313 19 H 3.473300 2.152829 2.452367 2.534498 4.743843 20 H 2.886377 2.161460 3.067079 2.460913 4.274758 11 12 13 14 15 11 H 0.000000 12 H 1.770555 0.000000 13 H 1.776670 1.766434 0.000000 14 H 2.424225 3.231346 3.641803 0.000000 15 H 4.560003 4.625257 5.354081 2.396933 0.000000 16 H 4.638945 5.074243 5.225344 2.524607 1.719560 17 H 5.974479 5.714581 6.013821 4.320153 2.660764 18 H 5.215674 4.543690 5.256282 3.907519 2.397241 19 H 5.619066 4.959366 4.920871 4.984753 4.310217 20 H 4.931587 4.850159 4.438526 4.104256 3.877726 16 17 18 19 20 16 H 0.000000 17 H 2.404268 0.000000 18 H 3.052481 1.753820 0.000000 19 H 3.994188 2.511599 2.473154 0.000000 20 H 2.933165 2.487630 3.061882 1.752606 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3581115 2.2090904 1.5905518 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.9946752614 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.051665 0.451483 -0.516867 2 H 2 1.4430 1.100 -1.109416 0.418995 1.040818 3 C 3 1.9255 1.100 1.607489 0.352424 0.529440 4 C 4 1.9255 1.100 1.408339 0.943273 -0.868469 5 C 5 1.9255 1.100 -0.050333 1.350657 -1.104972 6 C 6 1.9255 1.100 -0.771486 -0.554206 0.426931 7 C 7 1.9255 1.100 0.682275 -0.845470 0.764310 8 H 8 1.4430 1.100 0.981910 -1.690269 0.135727 9 H 9 1.4430 1.100 0.741691 -1.192597 1.797182 10 C 10 1.9255 1.100 -1.794006 -1.640599 0.698398 11 H 11 1.4430 1.100 -2.813381 -1.297667 0.524663 12 H 12 1.4430 1.100 -1.587433 -2.471639 0.020971 13 H 13 1.4430 1.100 -1.706208 -2.005170 1.720556 14 H 14 1.4430 1.100 -2.095211 0.618777 -0.774701 15 H 15 1.4430 1.100 -0.309344 1.394603 -2.172578 16 H 16 1.4430 1.100 -0.274943 2.368032 -0.755490 17 H 17 1.4430 1.100 2.049791 1.812449 -1.015188 18 H 18 1.4430 1.100 1.697125 0.204621 -1.620499 19 H 19 1.4430 1.100 2.643460 0.036103 0.658216 20 H 20 1.4430 1.100 1.417445 1.118384 1.288442 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.17D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000015 0.000213 -0.000094 Rot= 1.000000 0.000149 0.000069 0.000013 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5930508. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1406. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1308 69. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1406. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-14 for 1135 1103. Error on total polarization charges = 0.00959 SCF Done: E(RB3LYP) = -274.436773793 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.89686477D+02 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 -0.000357441 -0.000022416 0.001289409 2 1 -0.000068751 0.000694457 -0.001022490 3 6 -0.000138268 0.000097607 0.000085848 4 6 -0.000180493 -0.000156657 0.000015117 5 6 0.000007996 0.001055845 0.000531187 6 6 0.000789690 -0.002309649 -0.002872881 7 6 -0.000143325 0.000150451 0.000333283 8 1 0.000056253 -0.000046313 0.000125776 9 1 -0.000117347 0.000072801 0.000052043 10 6 0.000064233 0.000497739 0.000969896 11 1 0.000030823 0.000057517 -0.000008328 12 1 -0.000026899 -0.000074120 0.000202972 13 1 0.000007798 0.000173644 0.000125985 14 1 -0.000026680 -0.000113915 0.000059615 15 1 0.000040568 -0.000058230 0.000055424 16 1 0.000129292 0.000096773 0.000030672 17 1 0.000043358 -0.000061528 -0.000027260 18 1 -0.000073879 -0.000055808 0.000019320 19 1 -0.000019113 -0.000005091 0.000029563 20 1 -0.000017815 0.000006895 0.000004850 ------------------------------------------------------------------- Cartesian Forces: Max 0.002872881 RMS 0.000585693 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000532( 1) 3 C 1 -0.000362( 2) 2 -0.005517( 20) 4 C 3 -0.000439( 3) 2 -0.003098( 21) 1 0.001799( 38) 0 5 C 1 0.000831( 4) 4 0.000368( 22) 3 -0.004488( 39) 0 6 C 1 -0.000665( 5) 5 0.002237( 23) 4 -0.001924( 40) 0 7 C 3 0.000067( 6) 4 0.002222( 24) 6 -0.002286( 41) 0 8 H 7 -0.000036( 7) 3 0.000071( 25) 6 0.000263( 42) 0 9 H 7 0.000088( 8) 3 -0.000015( 26) 6 0.000492( 43) 0 10 C 6 -0.000389( 9) 1 0.003409( 27) 2 -0.002943( 44) 0 11 H 10 -0.000011( 10) 6 -0.000134( 28) 9 0.000562( 45) 0 12 H 10 -0.000093( 11) 6 0.000289( 29) 11 0.000267( 46) 0 13 H 10 0.000041( 12) 6 -0.000297( 30) 11 0.000297( 47) 0 14 H 1 0.000010( 13) 5 0.000261( 31) 6 0.000058( 48) 0 15 H 5 -0.000079( 14) 1 -0.000007( 32) 4 -0.000084( 49) 0 16 H 5 0.000068( 15) 1 0.000272( 33) 4 0.000148( 50) 0 17 H 4 -0.000025( 16) 3 0.000001( 34) 5 0.000146( 51) 0 18 H 4 0.000002( 17) 3 -0.000069( 35) 5 0.000170( 52) 0 19 H 3 -0.000015( 18) 4 0.000067( 36) 7 0.000002( 53) 0 20 H 3 0.000010( 19) 4 -0.000010( 37) 7 0.000031( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005517162 RMS 0.001400041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 100 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 3.47941 # OF POINTS ALONG THE PATH = 109 # 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 -1.052205 0.451389 -0.514853 2 1 0 -1.110719 0.432064 1.021802 3 6 0 1.607276 0.352568 0.529572 4 6 0 1.408064 0.943033 -0.868445 5 6 0 -0.050328 1.352320 -1.104110 6 6 0 -0.770267 -0.557779 0.422410 7 6 0 0.682048 -0.845232 0.764834 8 1 0 0.982904 -1.691083 0.138050 9 1 0 0.739548 -1.191276 1.798191 10 6 0 -1.793901 -1.639816 0.699909 11 1 0 -2.812824 -1.296561 0.524552 12 1 0 -1.587942 -2.472955 0.024655 13 1 0 -1.706078 -2.002052 1.722888 14 1 0 -2.095789 0.616681 -0.773360 15 1 0 -0.308731 1.393382 -2.171653 16 1 0 -0.272375 2.369821 -0.754995 17 1 0 2.050590 1.811344 -1.015669 18 1 0 1.695807 0.203599 -1.620127 19 1 0 2.643092 0.035975 0.658746 20 1 0 1.417135 1.118521 1.288533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.537890 0.000000 3 C 2.858921 2.763351 0.000000 4 C 2.533706 3.190359 1.530616 0.000000 5 C 1.470598 2.547706 2.532996 1.532958 0.000000 6 C 1.405835 1.206221 2.548123 2.943446 2.548932 7 C 2.515245 2.216198 1.531705 2.528358 2.976333 8 H 3.026242 3.109989 2.172473 2.851729 3.445697 9 H 3.355429 2.580989 2.178486 3.480393 3.939180 10 C 2.529604 2.205230 3.945455 4.402661 3.904793 11 H 2.689883 2.476402 4.717726 4.977160 4.159387 12 H 3.021568 3.108243 4.295106 4.630621 4.274470 13 H 3.384436 2.602094 4.236337 5.008634 4.688842 14 H 1.087756 2.055979 3.934473 3.520303 2.198743 15 H 2.045750 3.430084 3.471455 2.201943 1.099139 16 H 2.084750 2.759480 3.041794 2.207367 1.098406 17 H 3.424563 4.005943 2.170788 1.090173 2.152297 18 H 2.972305 3.861162 2.156672 1.092971 2.152863 19 H 3.899375 3.792071 1.090795 2.163414 3.477778 20 H 3.129682 2.632949 1.094925 2.164124 2.816532 6 7 8 9 10 6 C 0.000000 7 C 1.519573 0.000000 8 H 2.106857 1.094914 0.000000 9 H 2.138606 1.091274 1.750742 0.000000 10 C 1.515135 2.601134 2.833542 2.797459 0.000000 11 H 2.174459 3.532076 3.835699 3.775261 1.089394 12 H 2.120070 2.889671 2.689504 3.194580 1.092020 13 H 2.157060 2.821213 3.136724 2.577618 1.088767 14 H 2.136874 3.495655 3.954085 4.233287 2.711721 15 H 3.278599 3.823087 4.064108 4.851702 4.433045 16 H 3.194530 3.682033 4.343293 4.497128 4.528684 17 H 3.954498 3.478576 3.839012 4.318838 5.443696 18 H 3.291379 2.795673 2.681275 3.813791 4.578078 19 H 3.472668 2.152551 2.451546 2.535342 4.743087 20 H 2.888751 2.161236 3.066928 2.460496 4.273834 11 12 13 14 15 11 H 0.000000 12 H 1.770349 0.000000 13 H 1.777249 1.766267 0.000000 14 H 2.420580 3.231189 3.638803 0.000000 15 H 4.558048 4.626955 5.352476 2.398346 0.000000 16 H 4.640418 5.078489 5.225771 2.529560 1.720952 17 H 5.973622 5.716328 6.012839 4.321851 2.660337 18 H 5.213241 4.544475 5.254851 3.906897 2.395399 19 H 5.617890 4.959682 4.919475 4.984490 4.308942 20 H 4.930401 4.850420 4.436339 4.104130 3.876475 16 17 18 19 20 16 H 0.000000 17 H 2.403335 0.000000 18 H 3.052002 1.753877 0.000000 19 H 3.993176 2.511306 2.473602 0.000000 20 H 2.931929 2.488095 3.061870 1.752573 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3600527 2.2095501 1.5907397 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.0467074719 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.052205 0.451389 -0.514853 2 H 2 1.4430 1.100 -1.110719 0.432064 1.021802 3 C 3 1.9255 1.100 1.607276 0.352568 0.529572 4 C 4 1.9255 1.100 1.408064 0.943033 -0.868445 5 C 5 1.9255 1.100 -0.050328 1.352320 -1.104110 6 C 6 1.9255 1.100 -0.770267 -0.557779 0.422410 7 C 7 1.9255 1.100 0.682048 -0.845232 0.764834 8 H 8 1.4430 1.100 0.982904 -1.691083 0.138050 9 H 9 1.4430 1.100 0.739548 -1.191276 1.798191 10 C 10 1.9255 1.100 -1.793901 -1.639816 0.699909 11 H 11 1.4430 1.100 -2.812824 -1.296561 0.524552 12 H 12 1.4430 1.100 -1.587942 -2.472955 0.024655 13 H 13 1.4430 1.100 -1.706078 -2.002052 1.722888 14 H 14 1.4430 1.100 -2.095789 0.616681 -0.773360 15 H 15 1.4430 1.100 -0.308731 1.393382 -2.171653 16 H 16 1.4430 1.100 -0.272375 2.369821 -0.754995 17 H 17 1.4430 1.100 2.050590 1.811344 -1.015669 18 H 18 1.4430 1.100 1.695807 0.203599 -1.620127 19 H 19 1.4430 1.100 2.643092 0.035975 0.658746 20 H 20 1.4430 1.100 1.417135 1.118521 1.288533 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.15D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000012 0.000214 -0.000113 Rot= 1.000000 0.000145 0.000069 0.000015 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5955843. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1407. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1403 363. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1407. Iteration 1 A^-1*A deviation from orthogonality is 1.16D-14 for 1145 1105. Error on total polarization charges = 0.00957 SCF Done: E(RB3LYP) = -274.436903262 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.90388119D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=653394279. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 9.08D-02 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 5.88D-03 1.19D-02. 57 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 5.28D-05 1.16D-03. 57 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 1.58D-07 5.23D-05. 57 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 2.15D-10 1.44D-06. 30 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 2.68D-13 5.73D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 3.34D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 317 with 63 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 -0.000452189 -0.000002581 0.001668846 2 1 -0.000101691 0.000872707 -0.001248037 3 6 -0.000159099 0.000107839 0.000095054 4 6 -0.000205631 -0.000176669 0.000018125 5 6 0.000017583 0.001225209 0.000581580 6 6 0.000962222 -0.002815834 -0.003427601 7 6 -0.000196697 0.000200990 0.000408227 8 1 0.000058582 -0.000052287 0.000143353 9 1 -0.000137111 0.000080345 0.000060825 10 6 0.000085132 0.000620440 0.001141571 11 1 0.000037157 0.000073626 -0.000006153 12 1 -0.000032910 -0.000079094 0.000227630 13 1 0.000014655 0.000194414 0.000144445 14 1 -0.000031023 -0.000153527 0.000059140 15 1 0.000053038 -0.000067997 0.000059530 16 1 0.000158774 0.000110519 0.000037862 17 1 0.000050848 -0.000070234 -0.000029221 18 1 -0.000082018 -0.000063911 0.000022969 19 1 -0.000023355 -0.000010726 0.000033009 20 1 -0.000016266 0.000006771 0.000008846 ------------------------------------------------------------------- Cartesian Forces: Max 0.003427601 RMS 0.000708322 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000690( 1) 3 C 1 -0.000431( 2) 2 -0.006401( 20) 4 C 3 -0.000507( 3) 2 -0.003538( 21) 1 0.002274( 38) 0 5 C 1 0.000985( 4) 4 0.000411( 22) 3 -0.005343( 39) 0 6 C 1 -0.000780( 5) 5 0.002698( 23) 4 -0.002364( 40) 0 7 C 3 0.000085( 6) 4 0.002506( 24) 6 -0.002747( 41) 0 8 H 7 -0.000043( 7) 3 0.000089( 25) 6 0.000292( 42) 0 9 H 7 0.000098( 8) 3 -0.000006( 26) 6 0.000551( 43) 0 10 C 6 -0.000498( 9) 1 0.003950( 27) 2 -0.003474( 44) 0 11 H 10 -0.000012( 10) 6 -0.000168( 28) 9 0.000609( 45) 0 12 H 10 -0.000108( 11) 6 0.000324( 29) 11 0.000292( 46) 0 13 H 10 0.000050( 12) 6 -0.000343( 30) 11 0.000328( 47) 0 14 H 1 0.000023( 13) 5 0.000322( 31) 6 0.000102( 48) 0 15 H 5 -0.000088( 14) 1 0.000000( 32) 4 -0.000108( 49) 0 16 H 5 0.000077( 15) 1 0.000324( 33) 4 0.000189( 50) 0 17 H 4 -0.000028( 16) 3 -0.000004( 34) 5 0.000167( 51) 0 18 H 4 0.000002( 17) 3 -0.000082( 35) 5 0.000190( 52) 0 19 H 3 -0.000017( 18) 4 0.000079( 36) 7 -0.000007( 53) 0 20 H 3 0.000013( 19) 4 -0.000004( 37) 7 0.000029( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006400952 RMS 0.001644835 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 100 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 3.54386 # OF POINTS ALONG THE PATH = 110 # 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 -1.052781 0.451361 -0.512666 2 1 0 -1.112325 0.445521 1.002584 3 6 0 1.607076 0.352701 0.529691 4 6 0 1.407807 0.942813 -0.868422 5 6 0 -0.050305 1.353887 -1.103368 6 6 0 -0.769044 -0.561369 0.418015 7 6 0 0.681788 -0.844967 0.765362 8 1 0 0.983728 -1.691819 0.140213 9 1 0 0.737502 -1.190098 1.799133 10 6 0 -1.793785 -1.639020 0.701356 11 1 0 -2.812258 -1.295406 0.524488 12 1 0 -1.588454 -2.474077 0.028035 13 1 0 -1.705850 -1.999200 1.725046 14 1 0 -2.096317 0.614281 -0.772384 15 1 0 -0.307985 1.392280 -2.170828 16 1 0 -0.269842 2.371468 -0.754452 17 1 0 2.051358 1.810304 -1.016091 18 1 0 1.694607 0.202643 -1.619767 19 1 0 2.642726 0.035774 0.659225 20 1 0 1.416918 1.118616 1.288666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.516431 0.000000 3 C 2.858511 2.761772 0.000000 4 C 2.534281 3.177897 1.530575 0.000000 5 C 1.472562 2.527459 2.533015 1.533060 0.000000 6 C 1.404384 1.213832 2.548322 2.942136 2.549391 7 C 2.514469 2.222718 1.531701 2.528342 2.977091 8 H 3.027679 3.115339 2.172629 2.852801 3.448484 9 H 3.353195 2.594532 2.178961 3.480585 3.939164 10 C 2.528365 2.213693 3.944905 4.402301 3.905668 11 H 2.687498 2.479753 4.716652 4.975819 4.158973 12 H 3.022829 3.114562 4.295783 4.632101 4.277766 13 H 3.382175 2.617419 4.235067 5.007632 4.688704 14 H 1.087641 2.036476 3.934329 3.520801 2.200621 15 H 2.046839 3.407912 3.470012 2.200505 1.098792 16 H 2.087646 2.739749 3.040931 2.206479 1.097912 17 H 3.425761 3.993315 2.170584 1.090186 2.152422 18 H 2.972486 3.848971 2.156467 1.092989 2.153312 19 H 3.899078 3.792913 1.090776 2.163665 3.478012 20 H 3.128808 2.632863 1.094910 2.164259 2.816011 6 7 8 9 10 6 C 0.000000 7 C 1.518550 0.000000 8 H 2.104115 1.095051 0.000000 9 H 2.138333 1.091284 1.750533 0.000000 10 C 1.513839 2.600592 2.834122 2.795364 0.000000 11 H 2.173677 3.531186 3.835925 3.773143 1.089330 12 H 2.117067 2.889922 2.690843 3.193033 1.092174 13 H 2.157150 2.820295 3.136879 2.574899 1.088763 14 H 2.135616 3.494558 3.954442 4.230723 2.709392 15 H 3.275886 3.821798 4.064616 4.849981 4.432361 16 H 3.197720 3.682511 4.345361 4.496698 4.530540 17 H 3.954258 3.478471 3.839497 4.319041 5.443582 18 H 3.287225 2.795019 2.681765 3.813745 4.576922 19 H 3.472022 2.152266 2.450760 2.536145 4.742292 20 H 2.891161 2.161000 3.066780 2.460151 4.272950 11 12 13 14 15 11 H 0.000000 12 H 1.770149 0.000000 13 H 1.777865 1.766108 0.000000 14 H 2.416890 3.230566 3.635919 0.000000 15 H 4.556290 4.628534 5.351075 2.399805 0.000000 16 H 4.641717 5.082355 5.226162 2.534569 1.722320 17 H 5.972737 5.717898 6.011885 4.323548 2.659823 18 H 5.210933 4.545171 5.253475 3.906227 2.393591 19 H 5.616676 4.959903 4.918049 4.984245 4.307667 20 H 4.929240 4.850660 4.434285 4.104278 3.875342 16 17 18 19 20 16 H 0.000000 17 H 2.402358 0.000000 18 H 3.051497 1.753930 0.000000 19 H 3.992116 2.511046 2.473980 0.000000 20 H 2.930721 2.488543 3.061878 1.752526 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3619585 2.2099917 1.5909284 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.0973853474 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.052781 0.451361 -0.512666 2 H 2 1.4430 1.100 -1.112325 0.445521 1.002584 3 C 3 1.9255 1.100 1.607076 0.352701 0.529691 4 C 4 1.9255 1.100 1.407807 0.942813 -0.868422 5 C 5 1.9255 1.100 -0.050305 1.353887 -1.103368 6 C 6 1.9255 1.100 -0.769044 -0.561369 0.418015 7 C 7 1.9255 1.100 0.681788 -0.844967 0.765362 8 H 8 1.4430 1.100 0.983728 -1.691819 0.140213 9 H 9 1.4430 1.100 0.737502 -1.190098 1.799133 10 C 10 1.9255 1.100 -1.793785 -1.639020 0.701356 11 H 11 1.4430 1.100 -2.812258 -1.295406 0.524488 12 H 12 1.4430 1.100 -1.588454 -2.474077 0.028035 13 H 13 1.4430 1.100 -1.705850 -1.999200 1.725046 14 H 14 1.4430 1.100 -2.096317 0.614281 -0.772384 15 H 15 1.4430 1.100 -0.307985 1.392280 -2.170828 16 H 16 1.4430 1.100 -0.269842 2.371468 -0.754452 17 H 17 1.4430 1.100 2.051358 1.810304 -1.016091 18 H 18 1.4430 1.100 1.694607 0.202643 -1.619767 19 H 19 1.4430 1.100 2.642726 0.035774 0.659225 20 H 20 1.4430 1.100 1.416918 1.118616 1.288666 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.13D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000011 0.000214 -0.000134 Rot= 1.000000 0.000142 0.000071 0.000016 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5955843. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1105 785. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1390. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-14 for 1144 1105. Error on total polarization charges = 0.00955 SCF Done: E(RB3LYP) = -274.437059455 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.92601956D+02 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 -0.000554123 0.000013828 0.002099818 2 1 -0.000137597 0.001068017 -0.001505724 3 6 -0.000180758 0.000119717 0.000106539 4 6 -0.000230147 -0.000198414 0.000020717 5 6 0.000028848 0.001408878 0.000633461 6 6 0.001142415 -0.003357439 -0.004023623 7 6 -0.000258357 0.000260166 0.000496495 8 1 0.000058909 -0.000055337 0.000163739 9 1 -0.000157751 0.000087731 0.000070479 10 6 0.000113082 0.000745090 0.001314844 11 1 0.000044923 0.000091966 -0.000003991 12 1 -0.000040452 -0.000081150 0.000254086 13 1 0.000021587 0.000214682 0.000161708 14 1 -0.000037867 -0.000199064 0.000060634 15 1 0.000064381 -0.000080885 0.000062683 16 1 0.000195817 0.000125320 0.000044507 17 1 0.000058954 -0.000079609 -0.000031063 18 1 -0.000089790 -0.000072692 0.000027848 19 1 -0.000028541 -0.000018098 0.000035945 20 1 -0.000013534 0.000007293 0.000010898 ------------------------------------------------------------------- Cartesian Forces: Max 0.004023623 RMS 0.000841587 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000878( 1) 3 C 1 -0.000507( 2) 2 -0.007320( 20) 4 C 3 -0.000571( 3) 2 -0.003996( 21) 1 0.002782( 38) 0 5 C 1 0.001153( 4) 4 0.000476( 22) 3 -0.006279( 39) 0 6 C 1 -0.000911( 5) 5 0.003184( 23) 4 -0.002872( 40) 0 7 C 3 0.000105( 6) 4 0.002811( 24) 6 -0.003270( 41) 0 8 H 7 -0.000054( 7) 3 0.000109( 25) 6 0.000320( 42) 0 9 H 7 0.000108( 8) 3 0.000005( 26) 6 0.000609( 43) 0 10 C 6 -0.000617( 9) 1 0.004497( 27) 2 -0.004011( 44) 0 11 H 10 -0.000013( 10) 6 -0.000208( 28) 9 0.000651( 45) 0 12 H 10 -0.000126( 11) 6 0.000359( 29) 11 0.000315( 46) 0 13 H 10 0.000058( 12) 6 -0.000387( 30) 11 0.000357( 47) 0 14 H 1 0.000038( 13) 5 0.000394( 31) 6 0.000148( 48) 0 15 H 5 -0.000098( 14) 1 0.000001( 32) 4 -0.000136( 49) 0 16 H 5 0.000086( 15) 1 0.000389( 33) 4 0.000238( 50) 0 17 H 4 -0.000031( 16) 3 -0.000009( 34) 5 0.000189( 51) 0 18 H 4 0.000002( 17) 3 -0.000098( 35) 5 0.000210( 52) 0 19 H 3 -0.000019( 18) 4 0.000092( 36) 7 -0.000020( 53) 0 20 H 3 0.000014( 19) 4 -0.000001( 37) 7 0.000024( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007319511 RMS 0.001905858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 100 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 3.60831 # OF POINTS ALONG THE PATH = 111 # 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 -1.053375 0.451360 -0.510379 2 1 0 -1.114106 0.459234 0.983226 3 6 0 1.606886 0.352826 0.529802 4 6 0 1.407565 0.942603 -0.868402 5 6 0 -0.050275 1.355395 -1.102692 6 6 0 -0.767827 -0.564953 0.413703 7 6 0 0.681504 -0.844681 0.765900 8 1 0 0.984432 -1.692491 0.142278 9 1 0 0.735521 -1.189011 1.800039 10 6 0 -1.793660 -1.638221 0.702753 11 1 0 -2.811685 -1.294214 0.524460 12 1 0 -1.588975 -2.475060 0.031190 13 1 0 -1.705568 -1.996550 1.727075 14 1 0 -2.096830 0.611706 -0.771559 15 1 0 -0.307199 1.391193 -2.170061 16 1 0 -0.267276 2.373045 -0.753914 17 1 0 2.052103 1.809311 -1.016470 18 1 0 1.693500 0.201729 -1.619410 19 1 0 2.642357 0.035516 0.659665 20 1 0 1.416770 1.118700 1.288806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.494860 0.000000 3 C 2.858089 2.760564 0.000000 4 C 2.534902 3.165596 1.530536 0.000000 5 C 1.474559 2.507169 2.533054 1.533162 0.000000 6 C 1.402981 1.221976 2.548540 2.940893 2.549915 7 C 2.513646 2.229718 1.531697 2.528338 2.977829 8 H 3.028979 3.121054 2.172774 2.853811 3.451112 9 H 3.350970 2.608643 2.179459 3.480805 3.939204 10 C 2.527065 2.222560 3.944349 4.401934 3.906501 11 H 2.685065 2.483308 4.715563 4.974483 4.158537 12 H 3.023920 3.121210 4.296403 4.633459 4.280849 13 H 3.379914 2.633252 4.233837 5.006667 4.688615 14 H 1.087532 2.016994 3.934218 3.521315 2.202524 15 H 2.048075 3.385686 3.468600 2.199083 1.098439 16 H 2.090487 2.719825 3.040016 2.205531 1.097428 17 H 3.426974 3.980750 2.170374 1.090200 2.152549 18 H 2.972807 3.837013 2.156257 1.093008 2.153762 19 H 3.898764 3.794106 1.090757 2.163910 3.478253 20 H 3.127943 2.633175 1.094895 2.164403 2.815583 6 7 8 9 10 6 C 0.000000 7 C 1.517515 0.000000 8 H 2.101292 1.095195 0.000000 9 H 2.138091 1.091295 1.750321 0.000000 10 C 1.512543 2.600025 2.834585 2.793310 0.000000 11 H 2.172888 3.530261 3.836038 3.771052 1.089267 12 H 2.114026 2.890157 2.692058 3.191556 1.092333 13 H 2.157261 2.819357 3.136899 2.572228 1.088759 14 H 2.134390 3.493421 3.954567 4.228228 2.706969 15 H 3.273305 3.820541 4.065013 4.848342 4.431701 16 H 3.200892 3.682904 4.347243 4.496279 4.532326 17 H 3.954052 3.478370 3.839952 4.319265 5.443445 18 H 3.283211 2.794425 2.682236 3.813727 4.575820 19 H 3.471371 2.151970 2.449982 2.536916 4.741466 20 H 2.893606 2.160766 3.066633 2.459876 4.272111 11 12 13 14 15 11 H 0.000000 12 H 1.769952 0.000000 13 H 1.778497 1.765953 0.000000 14 H 2.413134 3.229620 3.633079 0.000000 15 H 4.554592 4.629943 5.349758 2.401289 0.000000 16 H 4.642956 5.086000 5.226600 2.539664 1.723689 17 H 5.971831 5.719342 6.010965 4.325261 2.659305 18 H 5.208715 4.545802 5.252147 3.905577 2.391827 19 H 5.615428 4.960055 4.916615 4.984004 4.306401 20 H 4.928104 4.850898 4.432365 4.104575 3.874286 16 17 18 19 20 16 H 0.000000 17 H 2.401302 0.000000 18 H 3.050957 1.753982 0.000000 19 H 3.991016 2.510812 2.474296 0.000000 20 H 2.929522 2.488953 3.061884 1.752475 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3638316 2.2104173 1.5911175 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.1470497232 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.053375 0.451360 -0.510379 2 H 2 1.4430 1.100 -1.114106 0.459234 0.983226 3 C 3 1.9255 1.100 1.606886 0.352826 0.529802 4 C 4 1.9255 1.100 1.407565 0.942603 -0.868402 5 C 5 1.9255 1.100 -0.050275 1.355395 -1.102692 6 C 6 1.9255 1.100 -0.767827 -0.564953 0.413703 7 C 7 1.9255 1.100 0.681504 -0.844681 0.765900 8 H 8 1.4430 1.100 0.984432 -1.692491 0.142278 9 H 9 1.4430 1.100 0.735521 -1.189011 1.800039 10 C 10 1.9255 1.100 -1.793660 -1.638221 0.702753 11 H 11 1.4430 1.100 -2.811685 -1.294214 0.524460 12 H 12 1.4430 1.100 -1.588975 -2.475060 0.031190 13 H 13 1.4430 1.100 -1.705568 -1.996550 1.727075 14 H 14 1.4430 1.100 -2.096830 0.611706 -0.771559 15 H 15 1.4430 1.100 -0.307199 1.391193 -2.170061 16 H 16 1.4430 1.100 -0.267276 2.373045 -0.753914 17 H 17 1.4430 1.100 2.052103 1.809311 -1.016470 18 H 18 1.4430 1.100 1.693500 0.201729 -1.619410 19 H 19 1.4430 1.100 2.642357 0.035516 0.659665 20 H 20 1.4430 1.100 1.416770 1.118700 1.288806 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.11D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000011 0.000214 -0.000148 Rot= 1.000000 0.000140 0.000072 0.000017 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5972763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1409. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 981 604. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1409. Iteration 1 A^-1*A deviation from orthogonality is 3.98D-14 for 1147 1107. Error on total polarization charges = 0.00954 SCF Done: E(RB3LYP) = -274.437244865 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.94704697D+02 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 -0.000688513 0.000095495 0.002605137 2 1 -0.000186376 0.001293767 -0.001770099 3 6 -0.000202303 0.000134310 0.000116518 4 6 -0.000255866 -0.000220117 0.000023998 5 6 0.000048232 0.001571820 0.000644478 6 6 0.001358069 -0.003996334 -0.004621563 7 6 -0.000336857 0.000333342 0.000592226 8 1 0.000059199 -0.000061060 0.000182555 9 1 -0.000181255 0.000094544 0.000078382 10 6 0.000146543 0.000882310 0.001483201 11 1 0.000054088 0.000111610 -0.000003672 12 1 -0.000048030 -0.000084395 0.000278101 13 1 0.000032808 0.000235507 0.000177708 14 1 -0.000038675 -0.000256398 0.000039922 15 1 0.000086661 -0.000084635 0.000067720 16 1 0.000226274 0.000139769 0.000055344 17 1 0.000067655 -0.000090179 -0.000032928 18 1 -0.000098493 -0.000081586 0.000031930 19 1 -0.000033482 -0.000026062 0.000039327 20 1 -0.000009680 0.000008291 0.000011712 ------------------------------------------------------------------- Cartesian Forces: Max 0.004621563 RMS 0.000986674 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.001071( 1) 3 C 1 -0.000607( 2) 2 -0.008193( 20) 4 C 3 -0.000625( 3) 2 -0.004476( 21) 1 0.003425( 38) 0 5 C 1 0.001330( 4) 4 0.000585( 22) 3 -0.007366( 39) 0 6 C 1 -0.001005( 5) 5 0.003691( 23) 4 -0.003526( 40) 0 7 C 3 0.000129( 6) 4 0.003092( 24) 6 -0.003853( 41) 0 8 H 7 -0.000062( 7) 3 0.000130( 25) 6 0.000349( 42) 0 9 H 7 0.000116( 8) 3 0.000022( 26) 6 0.000668( 43) 0 10 C 6 -0.000754( 9) 1 0.005024( 27) 2 -0.004537( 44) 0 11 H 10 -0.000016( 10) 6 -0.000252( 28) 9 0.000689( 45) 0 12 H 10 -0.000141( 11) 6 0.000394( 29) 11 0.000336( 46) 0 13 H 10 0.000065( 12) 6 -0.000439( 30) 11 0.000380( 47) 0 14 H 1 0.000065( 13) 5 0.000452( 31) 6 0.000233( 48) 0 15 H 5 -0.000108( 14) 1 0.000031( 32) 4 -0.000164( 49) 0 16 H 5 0.000098( 15) 1 0.000439( 33) 4 0.000283( 50) 0 17 H 4 -0.000035( 16) 3 -0.000015( 34) 5 0.000214( 51) 0 18 H 4 0.000002( 17) 3 -0.000112( 35) 5 0.000232( 52) 0 19 H 3 -0.000021( 18) 4 0.000105( 36) 7 -0.000034( 53) 0 20 H 3 0.000015( 19) 4 0.000000( 37) 7 0.000016( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008192835 RMS 0.002183805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 100 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 3.67276 # OF POINTS ALONG THE PATH = 112 # 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 -1.054000 0.451429 -0.507964 2 1 0 -1.116127 0.473252 0.963822 3 6 0 1.606705 0.352945 0.529904 4 6 0 1.407337 0.942405 -0.868382 5 6 0 -0.050230 1.356825 -1.102110 6 6 0 -0.766603 -0.568563 0.409502 7 6 0 0.681193 -0.844371 0.766444 8 1 0 0.985023 -1.693108 0.144240 9 1 0 0.733595 -1.188022 1.800902 10 6 0 -1.793521 -1.637420 0.704088 11 1 0 -2.811094 -1.292986 0.524438 12 1 0 -1.589497 -2.475923 0.034127 13 1 0 -1.705214 -1.994087 1.728967 14 1 0 -2.097293 0.608886 -0.771085 15 1 0 -0.306297 1.390230 -2.169374 16 1 0 -0.264747 2.374517 -0.753342 17 1 0 2.052830 1.808356 -1.016813 18 1 0 1.692468 0.200857 -1.619061 19 1 0 2.641987 0.035209 0.660075 20 1 0 1.416687 1.118784 1.288941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.473259 0.000000 3 C 2.857659 2.759813 0.000000 4 C 2.535574 3.153561 1.530495 0.000000 5 C 1.476585 2.486948 2.533116 1.533256 0.000000 6 C 1.401686 1.230779 2.548777 2.939732 2.550544 7 C 2.512789 2.237286 1.531695 2.528342 2.978547 8 H 3.030186 3.127246 2.172915 2.854765 3.453582 9 H 3.348754 2.623358 2.179985 3.481052 3.939302 10 C 2.525719 2.231874 3.943783 4.401551 3.907290 11 H 2.682577 2.487080 4.714452 4.973135 4.158067 12 H 3.024898 3.128266 4.296975 4.634706 4.283728 13 H 3.377646 2.649573 4.232625 5.005715 4.688559 14 H 1.087422 1.997745 3.934168 3.521808 2.204418 15 H 2.049558 3.363568 3.467223 2.197650 1.098061 16 H 2.093178 2.699686 3.039046 2.204550 1.096975 17 H 3.428202 3.968338 2.170157 1.090214 2.152678 18 H 2.973282 3.825400 2.156046 1.093029 2.154181 19 H 3.898445 3.795730 1.090739 2.164151 3.478505 20 H 3.127063 2.633925 1.094876 2.164542 2.815250 6 7 8 9 10 6 C 0.000000 7 C 1.516440 0.000000 8 H 2.098371 1.095357 0.000000 9 H 2.137830 1.091303 1.750102 0.000000 10 C 1.511224 2.599427 2.834932 2.791285 0.000000 11 H 2.172082 3.529290 3.836033 3.768978 1.089203 12 H 2.110944 2.890377 2.693154 3.190131 1.092502 13 H 2.157337 2.818374 3.136770 2.569573 1.088755 14 H 2.133286 3.492269 3.954450 4.225864 2.704497 15 H 3.270986 3.819373 4.065377 4.846839 4.431172 16 H 3.204026 3.683177 4.348925 4.495834 4.533971 17 H 3.953900 3.478270 3.840379 4.319511 5.443280 18 H 3.279345 2.793889 2.682687 3.813734 4.574757 19 H 3.470708 2.151672 2.449224 2.537665 4.740607 20 H 2.896085 2.160540 3.066499 2.459690 4.271317 11 12 13 14 15 11 H 0.000000 12 H 1.769758 0.000000 13 H 1.779159 1.765797 0.000000 14 H 2.409358 3.228354 3.630353 0.000000 15 H 4.553051 4.631323 5.348611 2.402786 0.000000 16 H 4.644048 5.089384 5.226998 2.544797 1.725020 17 H 5.970891 5.720671 6.010057 4.326967 2.658705 18 H 5.206555 4.546369 5.250839 3.904848 2.390086 19 H 5.614142 4.960146 4.915153 4.983784 4.305141 20 H 4.926990 4.851146 4.430559 4.105089 3.873280 16 17 18 19 20 16 H 0.000000 17 H 2.400233 0.000000 18 H 3.050403 1.754030 0.000000 19 H 3.989889 2.510599 2.474568 0.000000 20 H 2.928310 2.489315 3.061882 1.752418 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3656376 2.2108230 1.5913036 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.1948715573 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.054000 0.451429 -0.507964 2 H 2 1.4430 1.100 -1.116127 0.473252 0.963822 3 C 3 1.9255 1.100 1.606705 0.352945 0.529904 4 C 4 1.9255 1.100 1.407337 0.942405 -0.868382 5 C 5 1.9255 1.100 -0.050230 1.356825 -1.102110 6 C 6 1.9255 1.100 -0.766603 -0.568563 0.409502 7 C 7 1.9255 1.100 0.681193 -0.844371 0.766444 8 H 8 1.4430 1.100 0.985023 -1.693108 0.144240 9 H 9 1.4430 1.100 0.733595 -1.188022 1.800902 10 C 10 1.9255 1.100 -1.793521 -1.637420 0.704088 11 H 11 1.4430 1.100 -2.811094 -1.292986 0.524438 12 H 12 1.4430 1.100 -1.589497 -2.475923 0.034127 13 H 13 1.4430 1.100 -1.705214 -1.994087 1.728967 14 H 14 1.4430 1.100 -2.097293 0.608886 -0.771085 15 H 15 1.4430 1.100 -0.306297 1.390230 -2.169374 16 H 16 1.4430 1.100 -0.264747 2.374517 -0.753342 17 H 17 1.4430 1.100 2.052830 1.808356 -1.016813 18 H 18 1.4430 1.100 1.692468 0.200857 -1.619061 19 H 19 1.4430 1.100 2.641987 0.035209 0.660075 20 H 20 1.4430 1.100 1.416687 1.118784 1.288941 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.10D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000010 0.000215 -0.000164 Rot= 1.000000 0.000138 0.000075 0.000016 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5981232. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1391. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 1279 356. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1391. Iteration 1 A^-1*A deviation from orthogonality is 5.19D-14 for 1141 1109. Error on total polarization charges = 0.00953 SCF Done: E(RB3LYP) = -274.437461377 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.96672984D+02 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 -0.000832634 0.000186265 0.003166145 2 1 -0.000242287 0.001538881 -0.002031967 3 6 -0.000225537 0.000150856 0.000124103 4 6 -0.000281122 -0.000244109 0.000025344 5 6 0.000072147 0.001736879 0.000644573 6 6 0.001584352 -0.004664999 -0.005252782 7 6 -0.000425406 0.000414709 0.000694994 8 1 0.000057466 -0.000065437 0.000201414 9 1 -0.000204010 0.000099633 0.000087852 10 6 0.000187824 0.001022326 0.001650171 11 1 0.000064235 0.000133097 -0.000004583 12 1 -0.000055490 -0.000087363 0.000299874 13 1 0.000043941 0.000253433 0.000193415 14 1 -0.000039105 -0.000321622 0.000013698 15 1 0.000109113 -0.000087340 0.000067513 16 1 0.000261401 0.000151695 0.000065564 17 1 0.000076934 -0.000100623 -0.000034745 18 1 -0.000106231 -0.000090916 0.000036427 19 1 -0.000039197 -0.000035090 0.000042626 20 1 -0.000006395 0.000009725 0.000010366 ------------------------------------------------------------------- Cartesian Forces: Max 0.005252782 RMS 0.001140751 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.001261( 1) 3 C 1 -0.000726( 2) 2 -0.009003( 20) 4 C 3 -0.000663( 3) 2 -0.004957( 21) 1 0.004120( 38) 0 5 C 1 0.001517( 4) 4 0.000738( 22) 3 -0.008534( 39) 0 6 C 1 -0.001112( 5) 5 0.004196( 23) 4 -0.004272( 40) 0 7 C 3 0.000155( 6) 4 0.003367( 24) 6 -0.004472( 41) 0 8 H 7 -0.000071( 7) 3 0.000154( 25) 6 0.000373( 42) 0 9 H 7 0.000126( 8) 3 0.000040( 26) 6 0.000723( 43) 0 10 C 6 -0.000898( 9) 1 0.005539( 27) 2 -0.005046( 44) 0 11 H 10 -0.000019( 10) 6 -0.000300( 28) 9 0.000722( 45) 0 12 H 10 -0.000155( 11) 6 0.000426( 29) 11 0.000355( 46) 0 13 H 10 0.000073( 12) 6 -0.000486( 30) 11 0.000399( 47) 0 14 H 1 0.000097( 13) 5 0.000513( 31) 6 0.000333( 48) 0 15 H 5 -0.000113( 14) 1 0.000061( 32) 4 -0.000195( 49) 0 16 H 5 0.000107( 15) 1 0.000495( 33) 4 0.000337( 50) 0 17 H 4 -0.000038( 16) 3 -0.000022( 34) 5 0.000239( 51) 0 18 H 4 0.000003( 17) 3 -0.000127( 35) 5 0.000252( 52) 0 19 H 3 -0.000023( 18) 4 0.000120( 36) 7 -0.000051( 53) 0 20 H 3 0.000015( 19) 4 -0.000002( 37) 7 0.000009( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009002982 RMS 0.002469235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 100 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 3.73722 # OF POINTS ALONG THE PATH = 113 # 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 -1.054654 0.451567 -0.505427 2 1 0 -1.118370 0.487560 0.944507 3 6 0 1.606529 0.353061 0.529996 4 6 0 1.407120 0.942214 -0.868365 5 6 0 -0.050173 1.358187 -1.101613 6 6 0 -0.765370 -0.572200 0.405388 7 6 0 0.680853 -0.844041 0.766995 8 1 0 0.985515 -1.693677 0.146113 9 1 0 0.731717 -1.187121 1.801727 10 6 0 -1.793367 -1.636621 0.705369 11 1 0 -2.810483 -1.291723 0.524407 12 1 0 -1.590020 -2.476690 0.036872 13 1 0 -1.704802 -1.991792 1.730742 14 1 0 -2.097707 0.605828 -0.770942 15 1 0 -0.305297 1.389380 -2.168768 16 1 0 -0.262233 2.375898 -0.752748 17 1 0 2.053546 1.807432 -1.017126 18 1 0 1.691504 0.200016 -1.618718 19 1 0 2.641614 0.034860 0.660461 20 1 0 1.416644 1.118878 1.289052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.451779 0.000000 3 C 2.857218 2.759526 0.000000 4 C 2.536294 3.141864 1.530451 0.000000 5 C 1.478641 2.466909 2.533197 1.533342 0.000000 6 C 1.400488 1.240302 2.549027 2.938641 2.551265 7 C 2.511900 2.245412 1.531697 2.528354 2.979245 8 H 3.031314 3.133937 2.173053 2.855668 3.455915 9 H 3.346547 2.638599 2.180540 3.481326 3.939458 10 C 2.524333 2.241641 3.943207 4.401153 3.908042 11 H 2.680029 2.491100 4.713315 4.971766 4.157557 12 H 3.025789 3.135768 4.297509 4.635861 4.286439 13 H 3.375374 2.666320 4.231435 5.004779 4.688539 14 H 1.087316 1.978852 3.934170 3.522280 2.206306 15 H 2.051275 3.341683 3.465885 2.196218 1.097670 16 H 2.095745 2.679452 3.038022 2.203533 1.096546 17 H 3.429447 3.956149 2.169932 1.090228 2.152810 18 H 2.973899 3.814209 2.155833 1.093052 2.154575 19 H 3.898119 3.797775 1.090721 2.164389 3.478766 20 H 3.126143 2.635065 1.094851 2.164659 2.814977 6 7 8 9 10 6 C 0.000000 7 C 1.515328 0.000000 8 H 2.095360 1.095534 0.000000 9 H 2.137560 1.091312 1.749877 0.000000 10 C 1.509888 2.598798 2.835174 2.789283 0.000000 11 H 2.171259 3.528271 3.835919 3.766917 1.089140 12 H 2.107827 2.890587 2.694146 3.188756 1.092683 13 H 2.157392 2.817356 3.136515 2.566936 1.088752 14 H 2.132281 3.491099 3.954109 4.223616 2.701980 15 H 3.268905 3.818294 4.065724 4.845470 4.430767 16 H 3.207133 3.683346 4.350433 4.495373 4.535503 17 H 3.953793 3.478172 3.840779 4.319781 5.443090 18 H 3.275599 2.793402 2.683118 3.813763 4.573723 19 H 3.470032 2.151371 2.448481 2.538391 4.739718 20 H 2.898584 2.160320 3.066374 2.459592 4.270554 11 12 13 14 15 11 H 0.000000 12 H 1.769567 0.000000 13 H 1.779851 1.765644 0.000000 14 H 2.405551 3.226798 3.627731 0.000000 15 H 4.551644 4.632695 5.347628 2.404289 0.000000 16 H 4.645013 5.092556 5.227375 2.549989 1.726321 17 H 5.969913 5.721904 6.009165 4.328668 2.658042 18 H 5.204436 4.546882 5.249553 3.904040 2.388379 19 H 5.612815 4.960189 4.913670 4.983581 4.303899 20 H 4.925878 4.851401 4.428859 4.105784 3.872308 16 17 18 19 20 16 H 0.000000 17 H 2.399142 0.000000 18 H 3.049829 1.754073 0.000000 19 H 3.988727 2.510405 2.474802 0.000000 20 H 2.927059 2.489620 3.061859 1.752362 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3673737 2.2112069 1.5914872 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.2405586641 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.054654 0.451567 -0.505427 2 H 2 1.4430 1.100 -1.118370 0.487560 0.944507 3 C 3 1.9255 1.100 1.606529 0.353061 0.529996 4 C 4 1.9255 1.100 1.407120 0.942214 -0.868365 5 C 5 1.9255 1.100 -0.050173 1.358187 -1.101613 6 C 6 1.9255 1.100 -0.765370 -0.572200 0.405388 7 C 7 1.9255 1.100 0.680853 -0.844041 0.766995 8 H 8 1.4430 1.100 0.985515 -1.693677 0.146113 9 H 9 1.4430 1.100 0.731717 -1.187121 1.801727 10 C 10 1.9255 1.100 -1.793367 -1.636621 0.705369 11 H 11 1.4430 1.100 -2.810483 -1.291723 0.524407 12 H 12 1.4430 1.100 -1.590020 -2.476690 0.036872 13 H 13 1.4430 1.100 -1.704802 -1.991792 1.730742 14 H 14 1.4430 1.100 -2.097707 0.605828 -0.770942 15 H 15 1.4430 1.100 -0.305297 1.389380 -2.168768 16 H 16 1.4430 1.100 -0.262233 2.375898 -0.752748 17 H 17 1.4430 1.100 2.053546 1.807432 -1.017126 18 H 18 1.4430 1.100 1.691504 0.200016 -1.618718 19 H 19 1.4430 1.100 2.641614 0.034860 0.660461 20 H 20 1.4430 1.100 1.416644 1.118878 1.289052 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.08D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000009 0.000216 -0.000177 Rot= 1.000000 0.000136 0.000077 0.000016 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5989707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1397. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1408 1043. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1403. Iteration 1 A^-1*A deviation from orthogonality is 5.39D-14 for 1141 1109. Error on total polarization charges = 0.00951 SCF Done: E(RB3LYP) = -274.437709916 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.98501285D+02 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 -0.000988660 0.000312876 0.003766560 2 1 -0.000304712 0.001793373 -0.002279917 3 6 -0.000251351 0.000168113 0.000127600 4 6 -0.000305102 -0.000269911 0.000023796 5 6 0.000100075 0.001890039 0.000621673 6 6 0.001823363 -0.005362757 -0.005883199 7 6 -0.000523985 0.000500478 0.000796392 8 1 0.000055018 -0.000069363 0.000219793 9 1 -0.000227133 0.000103191 0.000096612 10 6 0.000236974 0.001161498 0.001810316 11 1 0.000075590 0.000155345 -0.000006602 12 1 -0.000063427 -0.000089961 0.000319895 13 1 0.000056411 0.000269632 0.000207697 14 1 -0.000037659 -0.000393887 -0.000021455 15 1 0.000133558 -0.000087202 0.000065683 16 1 0.000297251 0.000162755 0.000075689 17 1 0.000086493 -0.000111382 -0.000036467 18 1 -0.000113331 -0.000100383 0.000040873 19 1 -0.000045387 -0.000044440 0.000046260 20 1 -0.000003987 0.000011985 0.000008802 ------------------------------------------------------------------- Cartesian Forces: Max 0.005883199 RMS 0.001299363 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.001441( 1) 3 C 1 -0.000869( 2) 2 -0.009691( 20) 4 C 3 -0.000680( 3) 2 -0.005417( 21) 1 0.004868( 38) 0 5 C 1 0.001708( 4) 4 0.000953( 22) 3 -0.009758( 39) 0 6 C 1 -0.001208( 5) 5 0.004669( 23) 4 -0.005109( 40) 0 7 C 3 0.000186( 6) 4 0.003608( 24) 6 -0.005103( 41) 0 8 H 7 -0.000080( 7) 3 0.000177( 25) 6 0.000396( 42) 0 9 H 7 0.000134( 8) 3 0.000062( 26) 6 0.000775( 43) 0 10 C 6 -0.001049( 9) 1 0.006034( 27) 2 -0.005522( 44) 0 11 H 10 -0.000022( 10) 6 -0.000351( 28) 9 0.000748( 45) 0 12 H 10 -0.000169( 11) 6 0.000457( 29) 11 0.000370( 46) 0 13 H 10 0.000081( 12) 6 -0.000533( 30) 11 0.000413( 47) 0 14 H 1 0.000134( 13) 5 0.000572( 31) 6 0.000450( 48) 0 15 H 5 -0.000116( 14) 1 0.000099( 32) 4 -0.000226( 49) 0 16 H 5 0.000115( 15) 1 0.000550( 33) 4 0.000391( 50) 0 17 H 4 -0.000041( 16) 3 -0.000029( 34) 5 0.000265( 51) 0 18 H 4 0.000003( 17) 3 -0.000143( 35) 5 0.000271( 52) 0 19 H 3 -0.000026( 18) 4 0.000136( 36) 7 -0.000067( 53) 0 20 H 3 0.000015( 19) 4 -0.000007( 37) 7 0.000003( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009758104 RMS 0.002753354 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 100 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 3.80167 # OF POINTS ALONG THE PATH = 114 # 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 -1.055337 0.451783 -0.502772 2 1 0 -1.120830 0.502142 0.925407 3 6 0 1.606355 0.353174 0.530079 4 6 0 1.406913 0.942028 -0.868352 5 6 0 -0.050102 1.359488 -1.101198 6 6 0 -0.764123 -0.575873 0.401345 7 6 0 0.680486 -0.843691 0.767549 8 1 0 0.985929 -1.694208 0.147914 9 1 0 0.729872 -1.186299 1.802519 10 6 0 -1.793196 -1.635825 0.706603 11 1 0 -2.809847 -1.290429 0.524361 12 1 0 -1.590547 -2.477386 0.039456 13 1 0 -1.704335 -1.989640 1.732417 14 1 0 -2.098070 0.602535 -0.771130 15 1 0 -0.304207 1.388642 -2.168241 16 1 0 -0.259730 2.377201 -0.752142 17 1 0 2.054254 1.806528 -1.017417 18 1 0 1.690598 0.199198 -1.618380 19 1 0 2.641233 0.034478 0.660834 20 1 0 1.416622 1.118983 1.289137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.430567 0.000000 3 C 2.856766 2.759713 0.000000 4 C 2.537058 3.130584 1.530403 0.000000 5 C 1.480722 2.447167 2.533295 1.533422 0.000000 6 C 1.399397 1.250599 2.549288 2.937609 2.552074 7 C 2.510986 2.254092 1.531703 2.528371 2.979928 8 H 3.032398 3.141160 2.173190 2.856530 3.458135 9 H 3.344346 2.654290 2.181125 3.481625 3.939665 10 C 2.522922 2.251856 3.942617 4.400740 3.908762 11 H 2.677427 2.495381 4.712145 4.970370 4.157005 12 H 3.026631 3.143745 4.298019 4.636947 4.289017 13 H 3.373102 2.683416 4.230256 5.003852 4.688552 14 H 1.087214 1.960437 3.934220 3.522727 2.208187 15 H 2.053214 3.320153 3.464589 2.194791 1.097270 16 H 2.098192 2.659232 3.036947 2.202481 1.096141 17 H 3.430707 3.944255 2.169699 1.090244 2.152947 18 H 2.974649 3.803519 2.155616 1.093077 2.154945 19 H 3.897789 3.800241 1.090705 2.164626 3.479037 20 H 3.125168 2.636562 1.094820 2.164755 2.814751 6 7 8 9 10 6 C 0.000000 7 C 1.514175 0.000000 8 H 2.092267 1.095728 0.000000 9 H 2.137271 1.091321 1.749644 0.000000 10 C 1.508533 2.598133 2.835327 2.787289 0.000000 11 H 2.170417 3.527200 3.835710 3.764856 1.089077 12 H 2.104684 2.890791 2.695062 3.187419 1.092876 13 H 2.157427 2.816299 3.136153 2.564300 1.088750 14 H 2.131375 3.489911 3.953571 4.221475 2.699426 15 H 3.267050 3.817302 4.066078 4.844231 4.430488 16 H 3.210233 3.683425 4.351797 4.494901 4.536941 17 H 3.953729 3.478075 3.841155 4.320074 5.442878 18 H 3.271953 2.792955 2.683531 3.813810 4.572710 19 H 3.469339 2.151069 2.447749 2.539103 4.738794 20 H 2.901097 2.160103 3.066257 2.459576 4.269807 11 12 13 14 15 11 H 0.000000 12 H 1.769376 0.000000 13 H 1.780576 1.765493 0.000000 14 H 2.401716 3.224988 3.625210 0.000000 15 H 4.550359 4.634088 5.346801 2.405790 0.000000 16 H 4.645866 5.095559 5.227736 2.555248 1.727589 17 H 5.968895 5.723066 6.008284 4.330364 2.657323 18 H 5.202339 4.547354 5.248278 3.903142 2.386708 19 H 5.611442 4.960196 4.912159 4.983393 4.302679 20 H 4.924753 4.851664 4.427235 4.106638 3.871361 16 17 18 19 20 16 H 0.000000 17 H 2.398032 0.000000 18 H 3.049237 1.754114 0.000000 19 H 3.987536 2.510226 2.475007 0.000000 20 H 2.925763 2.489876 3.061817 1.752309 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3690263 2.2115670 1.5916678 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.2836870664 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.055337 0.451783 -0.502772 2 H 2 1.4430 1.100 -1.120830 0.502142 0.925407 3 C 3 1.9255 1.100 1.606355 0.353174 0.530079 4 C 4 1.9255 1.100 1.406913 0.942028 -0.868352 5 C 5 1.9255 1.100 -0.050102 1.359488 -1.101198 6 C 6 1.9255 1.100 -0.764123 -0.575873 0.401345 7 C 7 1.9255 1.100 0.680486 -0.843691 0.767549 8 H 8 1.4430 1.100 0.985929 -1.694208 0.147914 9 H 9 1.4430 1.100 0.729872 -1.186299 1.802519 10 C 10 1.9255 1.100 -1.793196 -1.635825 0.706603 11 H 11 1.4430 1.100 -2.809847 -1.290429 0.524361 12 H 12 1.4430 1.100 -1.590547 -2.477386 0.039456 13 H 13 1.4430 1.100 -1.704335 -1.989640 1.732417 14 H 14 1.4430 1.100 -2.098070 0.602535 -0.771130 15 H 15 1.4430 1.100 -0.304207 1.388642 -2.168241 16 H 16 1.4430 1.100 -0.259730 2.377201 -0.752142 17 H 17 1.4430 1.100 2.054254 1.806528 -1.017417 18 H 18 1.4430 1.100 1.690598 0.199198 -1.618380 19 H 19 1.4430 1.100 2.641233 0.034478 0.660834 20 H 20 1.4430 1.100 1.416622 1.118983 1.289137 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.06D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000009 0.000216 -0.000187 Rot= 1.000000 0.000135 0.000079 0.000016 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5998188. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1385. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 955 490. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1385. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-13 for 1161 1109. Error on total polarization charges = 0.00950 SCF Done: E(RB3LYP) = -274.437990329 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.10016952D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=653394279. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 9.86D-02 1.19D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 6.28D-03 1.06D-02. 57 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 5.75D-05 1.29D-03. 57 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 1.70D-07 5.95D-05. 57 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 2.33D-10 1.71D-06. 31 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 2.88D-13 5.28D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 3.69D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 318 with 63 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 -0.001154801 0.000483639 0.004390162 2 1 -0.000368984 0.002048967 -0.002503502 3 6 -0.000280650 0.000185429 0.000127438 4 6 -0.000327348 -0.000297197 0.000019284 5 6 0.000130293 0.002026676 0.000577470 6 6 0.002068384 -0.006074758 -0.006495799 7 6 -0.000630357 0.000585433 0.000890579 8 1 0.000052552 -0.000073207 0.000237181 9 1 -0.000250193 0.000104744 0.000104025 10 6 0.000294713 0.001294926 0.001958972 11 1 0.000087924 0.000177700 -0.000009332 12 1 -0.000072257 -0.000092994 0.000338324 13 1 0.000070493 0.000283990 0.000220372 14 1 -0.000033749 -0.000471027 -0.000066160 15 1 0.000159354 -0.000083535 0.000061379 16 1 0.000332464 0.000172527 0.000084787 17 1 0.000096181 -0.000122295 -0.000038196 18 1 -0.000119680 -0.000109864 0.000045211 19 1 -0.000051972 -0.000053802 0.000050192 20 1 -0.000002367 0.000014648 0.000007613 ------------------------------------------------------------------- Cartesian Forces: Max 0.006495799 RMS 0.001458658 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.001602( 1) 3 C 1 -0.001038( 2) 2 -0.010224( 20) 4 C 3 -0.000671( 3) 2 -0.005850( 21) 1 0.005674( 38) 0 5 C 1 0.001896( 4) 4 0.001238( 22) 3 -0.011021( 39) 0 6 C 1 -0.001286( 5) 5 0.005090( 23) 4 -0.006032( 40) 0 7 C 3 0.000221( 6) 4 0.003800( 24) 6 -0.005719( 41) 0 8 H 7 -0.000089( 7) 3 0.000200( 25) 6 0.000418( 42) 0 9 H 7 0.000141( 8) 3 0.000087( 26) 6 0.000820( 43) 0 10 C 6 -0.001203( 9) 1 0.006505( 27) 2 -0.005948( 44) 0 11 H 10 -0.000027( 10) 6 -0.000403( 28) 9 0.000769( 45) 0 12 H 10 -0.000181( 11) 6 0.000489( 29) 11 0.000383( 46) 0 13 H 10 0.000088( 12) 6 -0.000578( 30) 11 0.000422( 47) 0 14 H 1 0.000177( 13) 5 0.000624( 31) 6 0.000584( 48) 0 15 H 5 -0.000115( 14) 1 0.000143( 32) 4 -0.000256( 49) 0 16 H 5 0.000122( 15) 1 0.000604( 33) 4 0.000445( 50) 0 17 H 4 -0.000045( 16) 3 -0.000036( 34) 5 0.000292( 51) 0 18 H 4 0.000004( 17) 3 -0.000160( 35) 5 0.000289( 52) 0 19 H 3 -0.000028( 18) 4 0.000153( 36) 7 -0.000084( 53) 0 20 H 3 0.000016( 19) 4 -0.000012( 37) 7 -0.000001( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011021089 RMS 0.003031284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 100 Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 3.86612 # OF POINTS ALONG THE PATH = 115 # 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 -1.056056 0.452108 -0.499996 2 1 0 -1.123531 0.517074 0.906786 3 6 0 1.606180 0.353289 0.530154 4 6 0 1.406715 0.941844 -0.868342 5 6 0 -0.050018 1.360725 -1.100870 6 6 0 -0.762850 -0.579612 0.397357 7 6 0 0.680088 -0.843326 0.768100 8 1 0 0.986286 -1.694712 0.149650 9 1 0 0.728047 -1.185560 1.803274 10 6 0 -1.793005 -1.635032 0.707795 11 1 0 -2.809182 -1.289106 0.524292 12 1 0 -1.591089 -2.478038 0.041902 13 1 0 -1.703802 -1.987609 1.734004 14 1 0 -2.098356 0.598992 -0.771716 15 1 0 -0.303016 1.388041 -2.167811 16 1 0 -0.257251 2.378428 -0.751537 17 1 0 2.054961 1.805638 -1.017690 18 1 0 1.689743 0.198394 -1.618045 19 1 0 2.640842 0.034071 0.661202 20 1 0 1.416607 1.119099 1.289198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.409897 0.000000 3 C 2.856304 2.760434 0.000000 4 C 2.537866 3.119880 1.530351 0.000000 5 C 1.482817 2.427933 2.533408 1.533493 0.000000 6 C 1.398449 1.261876 2.549557 2.936636 2.552983 7 C 2.510063 2.263397 1.531715 2.528391 2.980595 8 H 3.033487 3.149061 2.173329 2.857359 3.460264 9 H 3.342160 2.670392 2.181744 3.481950 3.939924 10 C 2.521508 2.262598 3.942008 4.400307 3.909454 11 H 2.674779 2.500002 4.710936 4.968939 4.156410 12 H 3.027485 3.152353 4.298526 4.637992 4.291495 13 H 3.370838 2.700823 4.229071 5.002921 4.688587 14 H 1.087104 1.942773 3.934314 3.523125 2.210038 15 H 2.055395 3.299239 3.463345 2.193374 1.096867 16 H 2.100493 2.639150 3.035835 2.201408 1.095764 17 H 3.431979 3.932787 2.169457 1.090260 2.153092 18 H 2.975537 3.793526 2.155396 1.093104 2.155285 19 H 3.897460 3.803171 1.090688 2.164863 3.479316 20 H 3.124125 2.638366 1.094784 2.164832 2.814569 6 7 8 9 10 6 C 0.000000 7 C 1.512965 0.000000 8 H 2.089087 1.095945 0.000000 9 H 2.136948 1.091334 1.749399 0.000000 10 C 1.507150 2.597426 2.835410 2.785282 0.000000 11 H 2.169556 3.526070 3.835421 3.762779 1.089015 12 H 2.101511 2.891001 2.695936 3.186114 1.093089 13 H 2.157423 2.815188 3.135688 2.561634 1.088748 14 H 2.130591 3.488706 3.952849 4.219449 2.696860 15 H 3.265455 3.816421 4.066485 4.843143 4.430366 16 H 3.213346 3.683422 4.353045 4.494428 4.538287 17 H 3.953711 3.477978 3.841510 4.320394 5.442641 18 H 3.268387 2.792539 2.683924 3.813871 4.571708 19 H 3.468622 2.150770 2.447025 2.539806 4.737834 20 H 2.903625 2.159889 3.066151 2.459643 4.269060 11 12 13 14 15 11 H 0.000000 12 H 1.769183 0.000000 13 H 1.781341 1.765342 0.000000 14 H 2.397879 3.222950 3.622818 0.000000 15 H 4.549220 4.635573 5.346156 2.407265 0.000000 16 H 4.646601 5.098424 5.228069 2.560560 1.728813 17 H 5.967833 5.724185 6.007399 4.332037 2.656543 18 H 5.200250 4.547810 5.246998 3.902109 2.385078 19 H 5.610019 4.960188 4.910604 4.983211 4.301495 20 H 4.923600 4.851946 4.425658 4.107657 3.870446 16 17 18 19 20 16 H 0.000000 17 H 2.396925 0.000000 18 H 3.048634 1.754150 0.000000 19 H 3.986325 2.510057 2.475188 0.000000 20 H 2.924433 2.490093 3.061758 1.752261 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3705555 2.2118978 1.5918436 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.3228753541 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.056056 0.452108 -0.499996 2 H 2 1.4430 1.100 -1.123531 0.517074 0.906786 3 C 3 1.9255 1.100 1.606180 0.353289 0.530154 4 C 4 1.9255 1.100 1.406715 0.941844 -0.868342 5 C 5 1.9255 1.100 -0.050018 1.360725 -1.100870 6 C 6 1.9255 1.100 -0.762850 -0.579612 0.397357 7 C 7 1.9255 1.100 0.680088 -0.843326 0.768100 8 H 8 1.4430 1.100 0.986286 -1.694712 0.149650 9 H 9 1.4430 1.100 0.728047 -1.185560 1.803274 10 C 10 1.9255 1.100 -1.793005 -1.635032 0.707795 11 H 11 1.4430 1.100 -2.809182 -1.289106 0.524292 12 H 12 1.4430 1.100 -1.591089 -2.478038 0.041902 13 H 13 1.4430 1.100 -1.703802 -1.987609 1.734004 14 H 14 1.4430 1.100 -2.098356 0.598992 -0.771716 15 H 15 1.4430 1.100 -0.303016 1.388041 -2.167811 16 H 16 1.4430 1.100 -0.257251 2.378428 -0.751537 17 H 17 1.4430 1.100 2.054961 1.805638 -1.017690 18 H 18 1.4430 1.100 1.689743 0.198394 -1.618045 19 H 19 1.4430 1.100 2.640842 0.034071 0.661202 20 H 20 1.4430 1.100 1.416607 1.119099 1.289198 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.04D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000009 0.000217 -0.000193 Rot= 1.000000 0.000133 0.000080 0.000016 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5972763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1391. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 1392 923. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1380. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-13 for 1160 1108. Error on total polarization charges = 0.00949 SCF Done: E(RB3LYP) = -274.438301745 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.10164301D+03 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 -0.001317519 0.000687374 0.005039340 2 1 -0.000423206 0.002267834 -0.002737478 3 6 -0.000315100 0.000201281 0.000123948 4 6 -0.000347378 -0.000325863 0.000011841 5 6 0.000159594 0.002152254 0.000515584 6 6 0.002296897 -0.006735429 -0.007062906 7 6 -0.000736633 0.000658979 0.000973500 8 1 0.000050514 -0.000075043 0.000254815 9 1 -0.000272380 0.000103997 0.000109727 10 6 0.000362073 0.001409906 0.002089831 11 1 0.000101745 0.000200040 -0.000011625 12 1 -0.000082969 -0.000095854 0.000357049 13 1 0.000085403 0.000296008 0.000231369 14 1 -0.000034941 -0.000548763 -0.000115739 15 1 0.000184504 -0.000079341 0.000057556 16 1 0.000369466 0.000180595 0.000091196 17 1 0.000105769 -0.000132959 -0.000039958 18 1 -0.000125011 -0.000119319 0.000049748 19 1 -0.000059224 -0.000063117 0.000054337 20 1 -0.000001603 0.000017420 0.000007866 ------------------------------------------------------------------- Cartesian Forces: Max 0.007062906 RMS 0.001611342 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.001782( 1) 3 C 1 -0.001227( 2) 2 -0.010581( 20) 4 C 3 -0.000630( 3) 2 -0.006227( 21) 1 0.006424( 38) 0 5 C 1 0.002081( 4) 4 0.001598( 22) 3 -0.012200( 39) 0 6 C 1 -0.001354( 5) 5 0.005390( 23) 4 -0.006957( 40) 0 7 C 3 0.000263( 6) 4 0.003948( 24) 6 -0.006282( 41) 0 8 H 7 -0.000099( 7) 3 0.000220( 25) 6 0.000439( 42) 0 9 H 7 0.000147( 8) 3 0.000117( 26) 6 0.000857( 43) 0 10 C 6 -0.001350( 9) 1 0.006951( 27) 2 -0.006302( 44) 0 11 H 10 -0.000033( 10) 6 -0.000456( 28) 9 0.000780( 45) 0 12 H 10 -0.000193( 11) 6 0.000524( 29) 11 0.000394( 46) 0 13 H 10 0.000095( 12) 6 -0.000621( 30) 11 0.000426( 47) 0 14 H 1 0.000227( 13) 5 0.000674( 31) 6 0.000718( 48) 0 15 H 5 -0.000115( 14) 1 0.000186( 32) 4 -0.000283( 49) 0 16 H 5 0.000125( 15) 1 0.000661( 33) 4 0.000499( 50) 0 17 H 4 -0.000048( 16) 3 -0.000043( 34) 5 0.000318( 51) 0 18 H 4 0.000006( 17) 3 -0.000177( 35) 5 0.000304( 52) 0 19 H 3 -0.000032( 18) 4 0.000170( 36) 7 -0.000101( 53) 0 20 H 3 0.000018( 19) 4 -0.000015( 37) 7 -0.000003( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.012200468 RMS 0.003283169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 100 Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 3.93057 # OF POINTS ALONG THE PATH = 116 # 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 -1.056800 0.452512 -0.497122 2 1 0 -1.126355 0.532128 0.888372 3 6 0 1.606000 0.353402 0.530222 4 6 0 1.406524 0.941660 -0.868338 5 6 0 -0.049926 1.361920 -1.100603 6 6 0 -0.761566 -0.583376 0.393415 7 6 0 0.679668 -0.842954 0.768647 8 1 0 0.986601 -1.695192 0.151338 9 1 0 0.726242 -1.184889 1.803999 10 6 0 -1.792794 -1.634248 0.708951 11 1 0 -2.808491 -1.287760 0.524216 12 1 0 -1.591648 -2.478656 0.044244 13 1 0 -1.703221 -1.985682 1.735519 14 1 0 -2.098610 0.595276 -0.772543 15 1 0 -0.301779 1.387508 -2.167443 16 1 0 -0.254753 2.379610 -0.750949 17 1 0 2.055665 1.804757 -1.017951 18 1 0 1.688932 0.197600 -1.617710 19 1 0 2.640440 0.033641 0.661565 20 1 0 1.416598 1.119219 1.289251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.389522 0.000000 3 C 2.855829 2.761517 0.000000 4 C 2.538706 3.109537 1.530297 0.000000 5 C 1.484927 2.408999 2.533532 1.533561 0.000000 6 C 1.397599 1.273736 2.549831 2.935706 2.553957 7 C 2.509128 2.273083 1.531733 2.528416 2.981254 8 H 3.034570 3.157334 2.173464 2.858157 3.462322 9 H 3.339981 2.686752 2.182389 3.482295 3.940226 10 C 2.520092 2.273657 3.941382 4.399861 3.910128 11 H 2.672096 2.504832 4.709689 4.967481 4.155782 12 H 3.028347 3.161308 4.299032 4.639009 4.293903 13 H 3.368581 2.718419 4.227884 5.001992 4.688648 14 H 1.087017 1.925593 3.934442 3.523510 2.211894 15 H 2.057729 3.278659 3.462136 2.191974 1.096463 16 H 2.102716 2.619209 3.034686 2.200300 1.095402 17 H 3.433259 3.921595 2.169209 1.090277 2.153242 18 H 2.976532 3.783940 2.155171 1.093133 2.155613 19 H 3.897126 3.806400 1.090672 2.165099 3.479602 20 H 3.123031 2.640452 1.094748 2.164906 2.814427 6 7 8 9 10 6 C 0.000000 7 C 1.511733 0.000000 8 H 2.085862 1.096169 0.000000 9 H 2.136618 1.091349 1.749138 0.000000 10 C 1.505764 2.596686 2.835433 2.783270 0.000000 11 H 2.168679 3.524890 3.835070 3.760686 1.088954 12 H 2.098343 2.891221 2.696786 3.184836 1.093307 13 H 2.157411 2.814042 3.135149 2.558954 1.088748 14 H 2.129874 3.487492 3.952002 4.217504 2.694276 15 H 3.264013 3.815602 4.066903 4.842148 4.430325 16 H 3.216476 3.683373 4.354204 4.493970 4.539596 17 H 3.953723 3.477884 3.841845 4.320735 5.442388 18 H 3.264887 2.792144 2.684299 3.813940 4.570715 19 H 3.467890 2.150468 2.446299 2.540498 4.736841 20 H 2.906157 2.159680 3.066048 2.459770 4.268316 11 12 13 14 15 11 H 0.000000 12 H 1.768986 0.000000 13 H 1.782126 1.765187 0.000000 14 H 2.394021 3.220746 3.620505 0.000000 15 H 4.548153 4.637084 5.345612 2.408730 0.000000 16 H 4.647281 5.101212 5.228419 2.565955 1.730009 17 H 5.966737 5.725275 6.006518 4.333714 2.655743 18 H 5.198169 4.548257 5.245720 3.901017 2.383489 19 H 5.608548 4.960171 4.909016 4.983041 4.300336 20 H 4.922418 4.852246 4.424120 4.108795 3.869564 16 17 18 19 20 16 H 0.000000 17 H 2.395784 0.000000 18 H 3.048009 1.754183 0.000000 19 H 3.985086 2.509898 2.475347 0.000000 20 H 2.923084 2.490291 3.061694 1.752215 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3719983 2.2122079 1.5920157 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.3600279207 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.056800 0.452512 -0.497122 2 H 2 1.4430 1.100 -1.126355 0.532128 0.888372 3 C 3 1.9255 1.100 1.606000 0.353402 0.530222 4 C 4 1.9255 1.100 1.406524 0.941660 -0.868338 5 C 5 1.9255 1.100 -0.049926 1.361920 -1.100603 6 C 6 1.9255 1.100 -0.761566 -0.583376 0.393415 7 C 7 1.9255 1.100 0.679668 -0.842954 0.768647 8 H 8 1.4430 1.100 0.986601 -1.695192 0.151338 9 H 9 1.4430 1.100 0.726242 -1.184889 1.803999 10 C 10 1.9255 1.100 -1.792794 -1.634248 0.708951 11 H 11 1.4430 1.100 -2.808491 -1.287760 0.524216 12 H 12 1.4430 1.100 -1.591648 -2.478656 0.044244 13 H 13 1.4430 1.100 -1.703221 -1.985682 1.735519 14 H 14 1.4430 1.100 -2.098610 0.595276 -0.772543 15 H 15 1.4430 1.100 -0.301779 1.387508 -2.167443 16 H 16 1.4430 1.100 -0.254753 2.379610 -0.750949 17 H 17 1.4430 1.100 2.055665 1.804757 -1.017951 18 H 18 1.4430 1.100 1.688932 0.197600 -1.617710 19 H 19 1.4430 1.100 2.640440 0.033641 0.661565 20 H 20 1.4430 1.100 1.416598 1.119219 1.289251 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.03D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000008 0.000215 -0.000199 Rot= 1.000000 0.000131 0.000080 0.000016 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5955843. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1408. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1108 786. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1408. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-13 for 1160 1108. Error on total polarization charges = 0.00948 SCF Done: E(RB3LYP) = -274.438642625 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.10287519D+03 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 -0.001497139 0.000955449 0.005639106 2 1 -0.000501878 0.002538680 -0.002872490 3 6 -0.000351567 0.000216827 0.000120537 4 6 -0.000366204 -0.000353596 0.000003140 5 6 0.000192167 0.002244145 0.000431471 6 6 0.002552946 -0.007464085 -0.007599392 7 6 -0.000852169 0.000731863 0.001046223 8 1 0.000050301 -0.000080990 0.000268239 9 1 -0.000294962 0.000100500 0.000113625 10 6 0.000437566 0.001520078 0.002207221 11 1 0.000115070 0.000220406 -0.000014748 12 1 -0.000093894 -0.000102584 0.000371176 13 1 0.000103940 0.000306961 0.000240465 14 1 -0.000022460 -0.000630040 -0.000177680 15 1 0.000210958 -0.000068461 0.000048834 16 1 0.000399711 0.000190609 0.000096761 17 1 0.000115267 -0.000144074 -0.000041736 18 1 -0.000130140 -0.000128608 0.000053708 19 1 -0.000066146 -0.000072050 0.000058428 20 1 -0.000001368 0.000018969 0.000007111 ------------------------------------------------------------------- Cartesian Forces: Max 0.007599392 RMS 0.001763808 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.001862( 1) 3 C 1 -0.001451( 2) 2 -0.010724( 20) 4 C 3 -0.000556( 3) 2 -0.006629( 21) 1 0.007392( 38) 0 5 C 1 0.002252( 4) 4 0.002079( 22) 3 -0.013552( 39) 0 6 C 1 -0.001365( 5) 5 0.005650( 23) 4 -0.008087( 40) 0 7 C 3 0.000314( 6) 4 0.004032( 24) 6 -0.006812( 41) 0 8 H 7 -0.000104( 7) 3 0.000238( 25) 6 0.000460( 42) 0 9 H 7 0.000150( 8) 3 0.000152( 26) 6 0.000887( 43) 0 10 C 6 -0.001497( 9) 1 0.007370( 27) 2 -0.006589( 44) 0 11 H 10 -0.000039( 10) 6 -0.000505( 28) 9 0.000785( 45) 0 12 H 10 -0.000200( 11) 6 0.000560( 29) 11 0.000402( 46) 0 13 H 10 0.000101( 12) 6 -0.000668( 30) 11 0.000422( 47) 0 14 H 1 0.000276( 13) 5 0.000704( 31) 6 0.000880( 48) 0 15 H 5 -0.000109( 14) 1 0.000240( 32) 4 -0.000308( 49) 0 16 H 5 0.000131( 15) 1 0.000711( 33) 4 0.000541( 50) 0 17 H 4 -0.000052( 16) 3 -0.000050( 34) 5 0.000344( 51) 0 18 H 4 0.000007( 17) 3 -0.000193( 35) 5 0.000320( 52) 0 19 H 3 -0.000035( 18) 4 0.000186( 36) 7 -0.000118( 53) 0 20 H 3 0.000018( 19) 4 -0.000018( 37) 7 -0.000005( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.013551996 RMS 0.003549116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 100 Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 3.99503 # OF POINTS ALONG THE PATH = 117 # 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 -1.057574 0.453027 -0.494161 2 1 0 -1.129404 0.547524 0.870506 3 6 0 1.605814 0.353514 0.530283 4 6 0 1.406338 0.941476 -0.868339 5 6 0 -0.049824 1.363066 -1.100405 6 6 0 -0.760257 -0.587201 0.389520 7 6 0 0.679223 -0.842577 0.769186 8 1 0 0.986890 -1.695662 0.152980 9 1 0 0.724442 -1.184297 1.804688 10 6 0 -1.792558 -1.633474 0.710073 11 1 0 -2.807769 -1.286396 0.524128 12 1 0 -1.592233 -2.479267 0.046494 13 1 0 -1.702570 -1.983843 1.736970 14 1 0 -2.098794 0.591357 -0.773710 15 1 0 -0.300471 1.387089 -2.167154 16 1 0 -0.252268 2.380747 -0.750383 17 1 0 2.056373 1.803878 -1.018204 18 1 0 1.688155 0.196810 -1.617377 19 1 0 2.640026 0.033192 0.661925 20 1 0 1.416587 1.119337 1.289296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.369819 0.000000 3 C 2.855350 2.763116 0.000000 4 C 2.539578 3.099801 1.530239 0.000000 5 C 1.487033 2.390626 2.533668 1.533623 0.000000 6 C 1.396912 1.286553 2.550108 2.934825 2.555021 7 C 2.508206 2.283369 1.531758 2.528444 2.981903 8 H 3.035702 3.166295 2.173603 2.858938 3.464328 9 H 3.337831 2.703450 2.183069 3.482666 3.940573 10 C 2.518703 2.285228 3.940734 4.399397 3.910781 11 H 2.669397 2.510010 4.708403 4.965992 4.155119 12 H 3.029276 3.170910 4.299559 4.640025 4.296269 13 H 3.366348 2.736257 4.226671 5.001044 4.688718 14 H 1.086932 1.909211 3.934602 3.523846 2.213718 15 H 2.060239 3.258739 3.460977 2.190591 1.096063 16 H 2.104822 2.599491 3.033520 2.199179 1.095068 17 H 3.434544 3.910860 2.168955 1.090294 2.153401 18 H 2.977631 3.775076 2.154942 1.093163 2.155918 19 H 3.896799 3.810072 1.090656 2.165335 3.479894 20 H 3.121884 2.642806 1.094711 2.164977 2.814327 6 7 8 9 10 6 C 0.000000 7 C 1.510452 0.000000 8 H 2.082585 1.096414 0.000000 9 H 2.136248 1.091366 1.748861 0.000000 10 C 1.504356 2.595903 2.835410 2.781229 0.000000 11 H 2.167786 3.523654 3.834668 3.758560 1.088894 12 H 2.095177 2.891462 2.697638 3.183580 1.093542 13 H 2.157356 2.812833 3.134529 2.556218 1.088749 14 H 2.129269 3.486269 3.951032 4.215655 2.691703 15 H 3.262791 3.814879 4.067391 4.841281 4.430413 16 H 3.219650 3.683284 4.355306 4.493539 4.540859 17 H 3.953776 3.477791 3.842167 4.321104 5.442114 18 H 3.261445 2.791765 2.684657 3.814017 4.569718 19 H 3.467134 2.150169 2.445572 2.541190 4.735810 20 H 2.908697 2.159473 3.065954 2.459964 4.267561 11 12 13 14 15 11 H 0.000000 12 H 1.768785 0.000000 13 H 1.782942 1.765029 0.000000 14 H 2.390185 3.218395 3.618310 0.000000 15 H 4.547203 4.638706 5.345208 2.410154 0.000000 16 H 4.647892 5.103945 5.228762 2.571405 1.731161 17 H 5.965606 5.726363 6.005620 4.335366 2.654904 18 H 5.196082 4.548714 5.244417 3.899798 2.381943 19 H 5.607028 4.960164 4.907372 4.982872 4.299215 20 H 4.921200 4.852577 4.422588 4.110068 3.868724 16 17 18 19 20 16 H 0.000000 17 H 2.394646 0.000000 18 H 3.047376 1.754212 0.000000 19 H 3.983842 2.509743 2.475489 0.000000 20 H 2.921733 2.490477 3.061625 1.752172 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3732844 2.2124885 1.5921802 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.3927111885 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.057574 0.453027 -0.494161 2 H 2 1.4430 1.100 -1.129404 0.547524 0.870506 3 C 3 1.9255 1.100 1.605814 0.353514 0.530283 4 C 4 1.9255 1.100 1.406338 0.941476 -0.868339 5 C 5 1.9255 1.100 -0.049824 1.363066 -1.100405 6 C 6 1.9255 1.100 -0.760257 -0.587201 0.389520 7 C 7 1.9255 1.100 0.679223 -0.842577 0.769186 8 H 8 1.4430 1.100 0.986890 -1.695662 0.152980 9 H 9 1.4430 1.100 0.724442 -1.184297 1.804688 10 C 10 1.9255 1.100 -1.792558 -1.633474 0.710073 11 H 11 1.4430 1.100 -2.807769 -1.286396 0.524128 12 H 12 1.4430 1.100 -1.592233 -2.479267 0.046494 13 H 13 1.4430 1.100 -1.702570 -1.983843 1.736970 14 H 14 1.4430 1.100 -2.098794 0.591357 -0.773710 15 H 15 1.4430 1.100 -0.300471 1.387089 -2.167154 16 H 16 1.4430 1.100 -0.252268 2.380747 -0.750383 17 H 17 1.4430 1.100 2.056373 1.803878 -1.018204 18 H 18 1.4430 1.100 1.688155 0.196810 -1.617377 19 H 19 1.4430 1.100 2.640026 0.033192 0.661925 20 H 20 1.4430 1.100 1.416587 1.119337 1.289296 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.01D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000009 0.000216 -0.000202 Rot= 1.000000 0.000128 0.000080 0.000016 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5947392. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 804. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1401 1383. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 804. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-13 for 1140 1108. Error on total polarization charges = 0.00947 SCF Done: E(RB3LYP) = -274.439011429 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.10378826D+03 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 -0.001670341 0.001254554 0.006229477 2 1 -0.000587597 0.002798786 -0.002989590 3 6 -0.000392639 0.000229205 0.000115873 4 6 -0.000383283 -0.000382095 -0.000006864 5 6 0.000225001 0.002317866 0.000326323 6 6 0.002796814 -0.008151557 -0.008065966 7 6 -0.000967536 0.000791400 0.001109777 8 1 0.000051014 -0.000085890 0.000280974 9 1 -0.000315845 0.000093806 0.000116089 10 6 0.000526424 0.001610950 0.002301468 11 1 0.000129183 0.000239631 -0.000017301 12 1 -0.000106377 -0.000110701 0.000384496 13 1 0.000123903 0.000315022 0.000247737 14 1 -0.000009794 -0.000710261 -0.000247974 15 1 0.000236838 -0.000055125 0.000037616 16 1 0.000429602 0.000197459 0.000093531 17 1 0.000124601 -0.000154604 -0.000043667 18 1 -0.000134243 -0.000137659 0.000057716 19 1 -0.000073236 -0.000080708 0.000062308 20 1 -0.000002489 0.000019920 0.000007977 ------------------------------------------------------------------- Cartesian Forces: Max 0.008151557 RMS 0.001907055 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.001930( 1) 3 C 1 -0.001699( 2) 2 -0.010655( 20) 4 C 3 -0.000438( 3) 2 -0.006984( 21) 1 0.008306( 38) 0 5 C 1 0.002418( 4) 4 0.002674( 22) 3 -0.014819( 39) 0 6 C 1 -0.001342( 5) 5 0.005756( 23) 4 -0.009253( 40) 0 7 C 3 0.000373( 6) 4 0.004076( 24) 6 -0.007275( 41) 0 8 H 7 -0.000108( 7) 3 0.000253( 25) 6 0.000480( 42) 0 9 H 7 0.000153( 8) 3 0.000191( 26) 6 0.000907( 43) 0 10 C 6 -0.001638( 9) 1 0.007756( 27) 2 -0.006782( 44) 0 11 H 10 -0.000046( 10) 6 -0.000552( 28) 9 0.000780( 45) 0 12 H 10 -0.000205( 11) 6 0.000599( 29) 11 0.000409( 46) 0 13 H 10 0.000107( 12) 6 -0.000711( 30) 11 0.000412( 47) 0 14 H 1 0.000329( 13) 5 0.000722( 31) 6 0.001049( 48) 0 15 H 5 -0.000099( 14) 1 0.000296( 32) 4 -0.000330( 49) 0 16 H 5 0.000128( 15) 1 0.000766( 33) 4 0.000573( 50) 0 17 H 4 -0.000056( 16) 3 -0.000057( 34) 5 0.000370( 51) 0 18 H 4 0.000009( 17) 3 -0.000210( 35) 5 0.000333( 52) 0 19 H 3 -0.000039( 18) 4 0.000202( 36) 7 -0.000134( 53) 0 20 H 3 0.000019( 19) 4 -0.000019( 37) 7 -0.000003( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.014818766 RMS 0.003791653 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 100 Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 4.05948 # OF POINTS ALONG THE PATH = 118 # 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 -1.058377 0.453653 -0.491122 2 1 0 -1.132725 0.563283 0.853199 3 6 0 1.605621 0.353624 0.530337 4 6 0 1.406157 0.941292 -0.868344 5 6 0 -0.049713 1.364166 -1.100275 6 6 0 -0.758925 -0.591079 0.385684 7 6 0 0.678753 -0.842200 0.769718 8 1 0 0.987162 -1.696127 0.154578 9 1 0 0.722652 -1.183789 1.805341 10 6 0 -1.792295 -1.632714 0.711160 11 1 0 -2.807014 -1.285019 0.524032 12 1 0 -1.592849 -2.479884 0.048663 13 1 0 -1.701848 -1.982089 1.738359 14 1 0 -2.098904 0.587253 -0.775217 15 1 0 -0.299103 1.386776 -2.166946 16 1 0 -0.249788 2.381850 -0.749881 17 1 0 2.057085 1.803000 -1.018449 18 1 0 1.687408 0.196024 -1.617043 19 1 0 2.639600 0.032724 0.662282 20 1 0 1.416569 1.119447 1.289341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.350832 0.000000 3 C 2.854868 2.765274 0.000000 4 C 2.540475 3.090716 1.530179 0.000000 5 C 1.489129 2.372845 2.533816 1.533679 0.000000 6 C 1.396397 1.300326 2.550386 2.933995 2.556176 7 C 2.507303 2.294298 1.531790 2.528478 2.982547 8 H 3.036891 3.175992 2.173745 2.859703 3.466289 9 H 3.335719 2.720526 2.183783 3.483064 3.940968 10 C 2.517348 2.297305 3.940059 4.398912 3.911416 11 H 2.666693 2.515515 4.707073 4.964472 4.154427 12 H 3.030292 3.181172 4.300115 4.641054 4.298610 13 H 3.364146 2.754329 4.225426 5.000075 4.688797 14 H 1.086856 1.893625 3.934788 3.524127 2.215500 15 H 2.062911 3.239498 3.459872 2.189232 1.095670 16 H 2.106826 2.580044 3.032359 2.198044 1.094755 17 H 3.435828 3.900622 2.168697 1.090312 2.153571 18 H 2.978826 3.766978 2.154708 1.093195 2.156198 19 H 3.896479 3.814234 1.090641 2.165569 3.480193 20 H 3.120687 2.645456 1.094675 2.165053 2.814274 6 7 8 9 10 6 C 0.000000 7 C 1.509126 0.000000 8 H 2.079270 1.096679 0.000000 9 H 2.135838 1.091387 1.748563 0.000000 10 C 1.502927 2.595076 2.835345 2.779159 0.000000 11 H 2.166878 3.522360 3.834224 3.756400 1.088836 12 H 2.092032 2.891730 2.698508 3.182346 1.093791 13 H 2.157253 2.811561 3.133833 2.553423 1.088752 14 H 2.128779 3.485044 3.949955 4.213911 2.689159 15 H 3.261789 3.814253 4.067953 4.840543 4.430624 16 H 3.222892 3.683186 4.356373 4.493170 4.542102 17 H 3.953873 3.477703 3.842475 4.321505 5.441819 18 H 3.258065 2.791401 2.684999 3.814098 4.568713 19 H 3.466354 2.149873 2.444840 2.541884 4.734740 20 H 2.911232 2.159268 3.065866 2.460218 4.266789 11 12 13 14 15 11 H 0.000000 12 H 1.768580 0.000000 13 H 1.783785 1.764866 0.000000 14 H 2.386392 3.215929 3.616246 0.000000 15 H 4.546368 4.640448 5.344937 2.411520 0.000000 16 H 4.648461 5.106657 5.229128 2.576907 1.732247 17 H 5.964442 5.727464 6.004703 4.336986 2.654037 18 H 5.193988 4.549191 5.243086 3.898447 2.380443 19 H 5.605458 4.960176 4.905668 4.982702 4.298135 20 H 4.919940 4.852944 4.421048 4.111469 3.867935 16 17 18 19 20 16 H 0.000000 17 H 2.393503 0.000000 18 H 3.046725 1.754237 0.000000 19 H 3.982606 2.509592 2.475613 0.000000 20 H 2.920416 2.490663 3.061557 1.752134 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3743943 2.2127390 1.5923353 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.4205862824 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.058377 0.453653 -0.491122 2 H 2 1.4430 1.100 -1.132725 0.563283 0.853199 3 C 3 1.9255 1.100 1.605621 0.353624 0.530337 4 C 4 1.9255 1.100 1.406157 0.941292 -0.868344 5 C 5 1.9255 1.100 -0.049713 1.364166 -1.100275 6 C 6 1.9255 1.100 -0.758925 -0.591079 0.385684 7 C 7 1.9255 1.100 0.678753 -0.842200 0.769718 8 H 8 1.4430 1.100 0.987162 -1.696127 0.154578 9 H 9 1.4430 1.100 0.722652 -1.183789 1.805341 10 C 10 1.9255 1.100 -1.792295 -1.632714 0.711160 11 H 11 1.4430 1.100 -2.807014 -1.285019 0.524032 12 H 12 1.4430 1.100 -1.592849 -2.479884 0.048663 13 H 13 1.4430 1.100 -1.701848 -1.982089 1.738359 14 H 14 1.4430 1.100 -2.098904 0.587253 -0.775217 15 H 15 1.4430 1.100 -0.299103 1.386776 -2.166946 16 H 16 1.4430 1.100 -0.249788 2.381850 -0.749881 17 H 17 1.4430 1.100 2.057085 1.803000 -1.018449 18 H 18 1.4430 1.100 1.687408 0.196024 -1.617043 19 H 19 1.4430 1.100 2.639600 0.032724 0.662282 20 H 20 1.4430 1.100 1.416569 1.119447 1.289341 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 9.93D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000010 0.000218 -0.000204 Rot= 1.000000 0.000127 0.000080 0.000016 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5947392. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1386. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1403 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1386. Iteration 1 A^-1*A deviation from orthogonality is 5.27D-13 for 1148 1109. Error on total polarization charges = 0.00946 SCF Done: E(RB3LYP) = -274.439406584 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.10428585D+03 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 -0.001838462 0.001583457 0.006793197 2 1 -0.000684607 0.003061994 -0.003072074 3 6 -0.000438195 0.000238708 0.000111854 4 6 -0.000398244 -0.000410843 -0.000018283 5 6 0.000259618 0.002369175 0.000197629 6 6 0.003032184 -0.008805097 -0.008469129 7 6 -0.001083146 0.000839928 0.001167659 8 1 0.000052359 -0.000090904 0.000291857 9 1 -0.000334809 0.000083909 0.000117338 10 6 0.000627689 0.001681749 0.002374043 11 1 0.000144372 0.000257830 -0.000019376 12 1 -0.000119594 -0.000120751 0.000395747 13 1 0.000145446 0.000320104 0.000252719 14 1 0.000005943 -0.000790330 -0.000325695 15 1 0.000261966 -0.000041908 0.000023932 16 1 0.000456823 0.000203624 0.000086703 17 1 0.000133642 -0.000164820 -0.000045551 18 1 -0.000137175 -0.000146529 0.000061792 19 1 -0.000080411 -0.000088926 0.000065928 20 1 -0.000005399 0.000019627 0.000009709 ------------------------------------------------------------------- Cartesian Forces: Max 0.008805097 RMS 0.002041387 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.001970( 1) 3 C 1 -0.001973( 2) 2 -0.010382( 20) 4 C 3 -0.000278( 3) 2 -0.007303( 21) 1 0.009194( 38) 0 5 C 1 0.002572( 4) 4 0.003392( 22) 3 -0.016030( 39) 0 6 C 1 -0.001285( 5) 5 0.005709( 23) 4 -0.010479( 40) 0 7 C 3 0.000440( 6) 4 0.004084( 24) 6 -0.007675( 41) 0 8 H 7 -0.000111( 7) 3 0.000265( 25) 6 0.000499( 42) 0 9 H 7 0.000154( 8) 3 0.000233( 26) 6 0.000916( 43) 0 10 C 6 -0.001771( 9) 1 0.008110( 27) 2 -0.006875( 44) 0 11 H 10 -0.000055( 10) 6 -0.000598( 28) 9 0.000766( 45) 0 12 H 10 -0.000208( 11) 6 0.000639( 29) 11 0.000414( 46) 0 13 H 10 0.000112( 12) 6 -0.000753( 30) 11 0.000394( 47) 0 14 H 1 0.000384( 13) 5 0.000728( 31) 6 0.001227( 48) 0 15 H 5 -0.000086( 14) 1 0.000350( 32) 4 -0.000354( 49) 0 16 H 5 0.000123( 15) 1 0.000819( 33) 4 0.000598( 50) 0 17 H 4 -0.000059( 16) 3 -0.000063( 34) 5 0.000395( 51) 0 18 H 4 0.000010( 17) 3 -0.000227( 35) 5 0.000344( 52) 0 19 H 3 -0.000043( 18) 4 0.000218( 36) 7 -0.000149( 53) 0 20 H 3 0.000021( 19) 4 -0.000017( 37) 7 0.000003( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.016029560 RMS 0.004018523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 100 Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 4.12393 # OF POINTS ALONG THE PATH = 119 # 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 -1.059203 0.454392 -0.488018 2 1 0 -1.136364 0.579451 0.836506 3 6 0 1.605419 0.353730 0.530387 4 6 0 1.405980 0.941106 -0.868354 5 6 0 -0.049593 1.365218 -1.100214 6 6 0 -0.757572 -0.595003 0.381914 7 6 0 0.678261 -0.841826 0.770241 8 1 0 0.987424 -1.696590 0.156134 9 1 0 0.720873 -1.183371 1.805958 10 6 0 -1.792000 -1.631972 0.712209 11 1 0 -2.806223 -1.283632 0.523931 12 1 0 -1.593497 -2.480520 0.050758 13 1 0 -1.701051 -1.980419 1.739686 14 1 0 -2.098931 0.582971 -0.777065 15 1 0 -0.297682 1.386553 -2.166823 16 1 0 -0.247317 2.382919 -0.749451 17 1 0 2.057801 1.802121 -1.018689 18 1 0 1.686691 0.195238 -1.616708 19 1 0 2.639161 0.032242 0.662636 20 1 0 1.416534 1.119545 1.289393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.332651 0.000000 3 C 2.854381 2.768038 0.000000 4 C 2.541392 3.082346 1.530118 0.000000 5 C 1.491208 2.355714 2.533976 1.533729 0.000000 6 C 1.396063 1.315097 2.550660 2.933217 2.557421 7 C 2.506428 2.305924 1.531831 2.528520 2.983189 8 H 3.038147 3.186494 2.173890 2.860455 3.468210 9 H 3.333656 2.738012 2.184533 3.483492 3.941416 10 C 2.516039 2.309914 3.939356 4.398407 3.912034 11 H 2.663990 2.521350 4.705696 4.962919 4.153704 12 H 3.031413 3.192146 4.300708 4.642107 4.300940 13 H 3.361984 2.772641 4.224145 4.999082 4.688884 14 H 1.086791 1.878872 3.934996 3.524344 2.217233 15 H 2.065726 3.220992 3.458824 2.187901 1.095289 16 H 2.108725 2.560891 3.031209 2.196897 1.094461 17 H 3.437106 3.890933 2.168438 1.090329 2.153751 18 H 2.980107 3.759723 2.154470 1.093229 2.156456 19 H 3.896166 3.818934 1.090626 2.165801 3.480498 20 H 3.119438 2.648414 1.094641 2.165138 2.814269 6 7 8 9 10 6 C 0.000000 7 C 1.507759 0.000000 8 H 2.075929 1.096963 0.000000 9 H 2.135388 1.091411 1.748245 0.000000 10 C 1.501479 2.594203 2.835241 2.777060 0.000000 11 H 2.165951 3.521006 3.833740 3.754204 1.088778 12 H 2.088926 2.892034 2.699408 3.181137 1.094054 13 H 2.157099 2.810221 3.133064 2.550567 1.088759 14 H 2.128403 3.483820 3.948778 4.212276 2.686656 15 H 3.261000 3.813723 4.068587 4.839933 4.430949 16 H 3.226200 3.683089 4.357415 4.492876 4.543330 17 H 3.954013 3.477622 3.842771 4.321940 5.441504 18 H 3.254749 2.791049 2.685322 3.814185 4.567695 19 H 3.465550 2.149582 2.444103 2.542583 4.733630 20 H 2.913749 2.159061 3.065783 2.460529 4.265991 11 12 13 14 15 11 H 0.000000 12 H 1.768372 0.000000 13 H 1.784650 1.764694 0.000000 14 H 2.382658 3.213368 3.614320 0.000000 15 H 4.545638 4.642312 5.344788 2.412814 0.000000 16 H 4.648988 5.109362 5.229518 2.582450 1.733270 17 H 5.963243 5.728587 6.003766 4.338564 2.653151 18 H 5.191884 4.549699 5.241723 3.896957 2.378990 19 H 5.603835 4.960218 4.903904 4.982525 4.297097 20 H 4.918624 4.853347 4.419488 4.112987 3.867204 16 17 18 19 20 16 H 0.000000 17 H 2.392361 0.000000 18 H 3.046058 1.754258 0.000000 19 H 3.981385 2.509442 2.475717 0.000000 20 H 2.919144 2.490859 3.061495 1.752103 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3753056 2.2129589 1.5924802 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.4431276984 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.059203 0.454392 -0.488018 2 H 2 1.4430 1.100 -1.136364 0.579451 0.836506 3 C 3 1.9255 1.100 1.605419 0.353730 0.530387 4 C 4 1.9255 1.100 1.405980 0.941106 -0.868354 5 C 5 1.9255 1.100 -0.049593 1.365218 -1.100214 6 C 6 1.9255 1.100 -0.757572 -0.595003 0.381914 7 C 7 1.9255 1.100 0.678261 -0.841826 0.770241 8 H 8 1.4430 1.100 0.987424 -1.696590 0.156134 9 H 9 1.4430 1.100 0.720873 -1.183371 1.805958 10 C 10 1.9255 1.100 -1.792000 -1.631972 0.712209 11 H 11 1.4430 1.100 -2.806223 -1.283632 0.523931 12 H 12 1.4430 1.100 -1.593497 -2.480520 0.050758 13 H 13 1.4430 1.100 -1.701051 -1.980419 1.739686 14 H 14 1.4430 1.100 -2.098931 0.582971 -0.777065 15 H 15 1.4430 1.100 -0.297682 1.386553 -2.166823 16 H 16 1.4430 1.100 -0.247317 2.382919 -0.749451 17 H 17 1.4430 1.100 2.057801 1.802121 -1.018689 18 H 18 1.4430 1.100 1.686691 0.195238 -1.616708 19 H 19 1.4430 1.100 2.639161 0.032242 0.662636 20 H 20 1.4430 1.100 1.416534 1.119545 1.289393 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 9.78D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000012 0.000219 -0.000206 Rot= 1.000000 0.000125 0.000081 0.000016 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5938947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1396. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1387 890. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1396. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-12 for 1140 1108. Error on total polarization charges = 0.00945 SCF Done: E(RB3LYP) = -274.439826535 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.10425107D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=653394279. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 1.07D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 6.58D-03 1.16D-02. 57 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 5.96D-05 1.52D-03. 57 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 1.68D-07 6.95D-05. 57 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 2.53D-10 2.16D-06. 31 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 2.84D-13 6.45D-08. 3 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 3.68D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 319 with 63 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 -0.002002862 0.001937601 0.007322745 2 1 -0.000790092 0.003332129 -0.003117464 3 6 -0.000488205 0.000245106 0.000109421 4 6 -0.000410907 -0.000440022 -0.000030883 5 6 0.000295981 0.002397623 0.000045762 6 6 0.003258287 -0.009421917 -0.008803232 7 6 -0.001199934 0.000877650 0.001216012 8 1 0.000054512 -0.000096077 0.000300983 9 1 -0.000351963 0.000070886 0.000117400 10 6 0.000741647 0.001731310 0.002424091 11 1 0.000160335 0.000274939 -0.000020935 12 1 -0.000133632 -0.000132849 0.000404777 13 1 0.000168721 0.000322138 0.000255371 14 1 0.000025805 -0.000870040 -0.000410658 15 1 0.000285985 -0.000028984 0.000007932 16 1 0.000480573 0.000207847 0.000078098 17 1 0.000142342 -0.000174668 -0.000047345 18 1 -0.000138848 -0.000155188 0.000065952 19 1 -0.000087578 -0.000096422 0.000069405 20 1 -0.000010166 0.000018938 0.000012567 ------------------------------------------------------------------- Cartesian Forces: Max 0.009421917 RMS 0.002166030 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.001979( 1) 3 C 1 -0.002272( 2) 2 -0.009904( 20) 4 C 3 -0.000073( 3) 2 -0.007579( 21) 1 0.010066( 38) 0 5 C 1 0.002712( 4) 4 0.004238( 22) 3 -0.017184( 39) 0 6 C 1 -0.001191( 5) 5 0.005503( 23) 4 -0.011760( 40) 0 7 C 3 0.000515( 6) 4 0.004046( 24) 6 -0.008010( 41) 0 8 H 7 -0.000113( 7) 3 0.000276( 25) 6 0.000517( 42) 0 9 H 7 0.000154( 8) 3 0.000279( 26) 6 0.000914( 43) 0 10 C 6 -0.001896( 9) 1 0.008430( 27) 2 -0.006866( 44) 0 11 H 10 -0.000064( 10) 6 -0.000642( 28) 9 0.000741( 45) 0 12 H 10 -0.000208( 11) 6 0.000682( 29) 11 0.000418( 46) 0 13 H 10 0.000117( 12) 6 -0.000791( 30) 11 0.000368( 47) 0 14 H 1 0.000440( 13) 5 0.000721( 31) 6 0.001415( 48) 0 15 H 5 -0.000072( 14) 1 0.000401( 32) 4 -0.000378( 49) 0 16 H 5 0.000117( 15) 1 0.000866( 33) 4 0.000618( 50) 0 17 H 4 -0.000062( 16) 3 -0.000069( 34) 5 0.000419( 51) 0 18 H 4 0.000012( 17) 3 -0.000244( 35) 5 0.000353( 52) 0 19 H 3 -0.000047( 18) 4 0.000232( 36) 7 -0.000163( 53) 0 20 H 3 0.000023( 19) 4 -0.000014( 37) 7 0.000013( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.017184290 RMS 0.004232803 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 100 Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 4.18839 # OF POINTS ALONG THE PATH = 120 # 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 -1.060056 0.455260 -0.484862 2 1 0 -1.140409 0.596215 0.820698 3 6 0 1.605205 0.353834 0.530434 4 6 0 1.405809 0.940917 -0.868369 5 6 0 -0.049464 1.366216 -1.100230 6 6 0 -0.756193 -0.598984 0.378220 7 6 0 0.677744 -0.841460 0.770753 8 1 0 0.987690 -1.697057 0.157646 9 1 0 0.719106 -1.183054 1.806535 10 6 0 -1.791669 -1.631253 0.713216 11 1 0 -2.805392 -1.282237 0.523827 12 1 0 -1.594189 -2.481193 0.052777 13 1 0 -1.700170 -1.978838 1.740946 14 1 0 -2.098839 0.578515 -0.779298 15 1 0 -0.296213 1.386424 -2.166801 16 1 0 -0.244884 2.383944 -0.749097 17 1 0 2.058522 1.801240 -1.018925 18 1 0 1.686009 0.194453 -1.616370 19 1 0 2.638709 0.031752 0.662989 20 1 0 1.416469 1.119630 1.289457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.315603 0.000000 3 C 2.853897 2.771533 0.000000 4 C 2.542328 3.074896 1.530057 0.000000 5 C 1.493257 2.339450 2.534150 1.533772 0.000000 6 C 1.395949 1.331131 2.550928 2.932496 2.558768 7 C 2.505593 2.318422 1.531882 2.528570 2.983830 8 H 3.039498 3.198052 2.174040 2.861195 3.470098 9 H 3.331665 2.755988 2.185321 3.483953 3.941924 10 C 2.514793 2.323210 3.938621 4.397879 3.912632 11 H 2.661305 2.527624 4.704268 4.961334 4.152951 12 H 3.032674 3.204069 4.301355 4.643203 4.303273 13 H 3.359880 2.791252 4.222819 4.998060 4.688976 14 H 1.086717 1.865178 3.935203 3.524461 2.218875 15 H 2.068681 3.203474 3.457848 2.186614 1.094927 16 H 2.110485 2.542085 3.030079 2.195754 1.094191 17 H 3.438374 3.881940 2.168178 1.090347 2.153941 18 H 2.981477 3.753578 2.154228 1.093265 2.156686 19 H 3.895867 3.824294 1.090613 2.166029 3.480806 20 H 3.118136 2.651664 1.094615 2.165240 2.814315 6 7 8 9 10 6 C 0.000000 7 C 1.506337 0.000000 8 H 2.072569 1.097275 0.000000 9 H 2.134884 1.091441 1.747904 0.000000 10 C 1.500004 2.593277 2.835106 2.774927 0.000000 11 H 2.165006 3.519586 3.833227 3.751968 1.088721 12 H 2.085871 2.892385 2.700364 3.179963 1.094338 13 H 2.156875 2.808804 3.132225 2.547641 1.088768 14 H 2.128157 3.482585 3.947499 4.210757 2.684218 15 H 3.260454 3.813303 4.069314 4.839472 4.431396 16 H 3.229573 3.682989 4.358439 4.492662 4.544525 17 H 3.954202 3.477550 3.843056 4.322415 5.441167 18 H 3.251505 2.790711 2.685627 3.814277 4.566664 19 H 3.464720 2.149301 2.443362 2.543291 4.732480 20 H 2.916239 2.158852 3.065709 2.460902 4.265157 11 12 13 14 15 11 H 0.000000 12 H 1.768162 0.000000 13 H 1.785538 1.764513 0.000000 14 H 2.379022 3.210737 3.612564 0.000000 15 H 4.545020 4.644323 5.344770 2.413989 0.000000 16 H 4.649453 5.112062 5.229917 2.587979 1.734233 17 H 5.962010 5.729753 6.002803 4.340061 2.652257 18 H 5.189772 4.550256 5.240322 3.895288 2.377598 19 H 5.602157 4.960310 4.902075 4.982319 4.296116 20 H 4.917241 4.853799 4.417894 4.114601 3.866546 16 17 18 19 20 16 H 0.000000 17 H 2.391240 0.000000 18 H 3.045387 1.754272 0.000000 19 H 3.980189 2.509290 2.475800 0.000000 20 H 2.917925 2.491074 3.061443 1.752088 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3759639 2.2131407 1.5926131 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.4584377493 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.060056 0.455260 -0.484862 2 H 2 1.4430 1.100 -1.140409 0.596215 0.820698 3 C 3 1.9255 1.100 1.605205 0.353834 0.530434 4 C 4 1.9255 1.100 1.405809 0.940917 -0.868369 5 C 5 1.9255 1.100 -0.049464 1.366216 -1.100230 6 C 6 1.9255 1.100 -0.756193 -0.598984 0.378220 7 C 7 1.9255 1.100 0.677744 -0.841460 0.770753 8 H 8 1.4430 1.100 0.987690 -1.697057 0.157646 9 H 9 1.4430 1.100 0.719106 -1.183054 1.806535 10 C 10 1.9255 1.100 -1.791669 -1.631253 0.713216 11 H 11 1.4430 1.100 -2.805392 -1.282237 0.523827 12 H 12 1.4430 1.100 -1.594189 -2.481193 0.052777 13 H 13 1.4430 1.100 -1.700170 -1.978838 1.740946 14 H 14 1.4430 1.100 -2.098839 0.578515 -0.779298 15 H 15 1.4430 1.100 -0.296213 1.386424 -2.166801 16 H 16 1.4430 1.100 -0.244884 2.383944 -0.749097 17 H 17 1.4430 1.100 2.058522 1.801240 -1.018925 18 H 18 1.4430 1.100 1.686009 0.194453 -1.616370 19 H 19 1.4430 1.100 2.638709 0.031752 0.662989 20 H 20 1.4430 1.100 1.416469 1.119630 1.289457 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 9.63D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000015 0.000223 -0.000204 Rot= 1.000000 0.000124 0.000081 0.000016 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5922075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1384. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1400 360. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1380. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-12 for 1139 1107. Error on total polarization charges = 0.00944 SCF Done: E(RB3LYP) = -274.440269829 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.10354333D+03 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 -0.002150345 0.002311709 0.007870515 2 1 -0.000886054 0.003560209 -0.003195344 3 6 -0.000544042 0.000249385 0.000109990 4 6 -0.000421246 -0.000469289 -0.000044640 5 6 0.000331859 0.002407830 -0.000130838 6 6 0.003452368 -0.009939077 -0.009049977 7 6 -0.001310937 0.000896521 0.001252035 8 1 0.000057092 -0.000098992 0.000310223 9 1 -0.000367009 0.000054856 0.000115823 10 6 0.000868567 0.001750387 0.002447167 11 1 0.000177726 0.000291708 -0.000021388 12 1 -0.000149136 -0.000145490 0.000413536 13 1 0.000193153 0.000320357 0.000256028 14 1 0.000035671 -0.000947482 -0.000503486 15 1 0.000309743 -0.000018094 -0.000006196 16 1 0.000503573 0.000209668 0.000066941 17 1 0.000150648 -0.000184016 -0.000048967 18 1 -0.000139033 -0.000163795 0.000070426 19 1 -0.000095319 -0.000103057 0.000073110 20 1 -0.000017279 0.000016660 0.000015041 ------------------------------------------------------------------- Cartesian Forces: Max 0.009939077 RMS 0.002277665 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.002033( 1) 3 C 1 -0.002590( 2) 2 -0.009225( 20) 4 C 3 0.000175( 3) 2 -0.007774( 21) 1 0.010791( 38) 0 5 C 1 0.002841( 4) 4 0.005190( 22) 3 -0.018155( 39) 0 6 C 1 -0.001077( 5) 5 0.005086( 23) 4 -0.013003( 40) 0 7 C 3 0.000598( 6) 4 0.003966( 24) 6 -0.008253( 41) 0 8 H 7 -0.000116( 7) 3 0.000283( 25) 6 0.000534( 42) 0 9 H 7 0.000152( 8) 3 0.000328( 26) 6 0.000901( 43) 0 10 C 6 -0.002006( 9) 1 0.008715( 27) 2 -0.006741( 44) 0 11 H 10 -0.000076( 10) 6 -0.000686( 28) 9 0.000706( 45) 0 12 H 10 -0.000207( 11) 6 0.000727( 29) 11 0.000420( 46) 0 13 H 10 0.000122( 12) 6 -0.000826( 30) 11 0.000334( 47) 0 14 H 1 0.000509( 13) 5 0.000707( 31) 6 0.001596( 48) 0 15 H 5 -0.000060( 14) 1 0.000450( 32) 4 -0.000403( 49) 0 16 H 5 0.000107( 15) 1 0.000912( 33) 4 0.000635( 50) 0 17 H 4 -0.000065( 16) 3 -0.000075( 34) 5 0.000441( 51) 0 18 H 4 0.000014( 17) 3 -0.000263( 35) 5 0.000359( 52) 0 19 H 3 -0.000052( 18) 4 0.000247( 36) 7 -0.000176( 53) 0 20 H 3 0.000024( 19) 4 -0.000010( 37) 7 0.000027( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.018154634 RMS 0.004414758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 100 Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 4.25284 # OF POINTS ALONG THE PATH = 121 # 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 -1.060926 0.456228 -0.481645 2 1 0 -1.144710 0.613253 0.805285 3 6 0 1.604979 0.353933 0.530479 4 6 0 1.405642 0.940726 -0.868388 5 6 0 -0.049326 1.367171 -1.100313 6 6 0 -0.754805 -0.602972 0.374607 7 6 0 0.677209 -0.841103 0.771255 8 1 0 0.987949 -1.697519 0.159119 9 1 0 0.717360 -1.182828 1.807077 10 6 0 -1.791304 -1.630563 0.714184 11 1 0 -2.804522 -1.280834 0.523729 12 1 0 -1.594912 -2.481892 0.054731 13 1 0 -1.699220 -1.977345 1.742146 14 1 0 -2.098682 0.573916 -0.781828 15 1 0 -0.294712 1.386338 -2.166851 16 1 0 -0.242455 2.384933 -0.748817 17 1 0 2.059246 1.800358 -1.019157 18 1 0 1.685361 0.193664 -1.616028 19 1 0 2.638244 0.031256 0.663343 20 1 0 1.416372 1.119701 1.289529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.299179 0.000000 3 C 2.853403 2.775528 0.000000 4 C 2.543279 3.068015 1.529997 0.000000 5 C 1.495293 2.323696 2.534336 1.533811 0.000000 6 C 1.395988 1.347854 2.551185 2.931821 2.560186 7 C 2.504784 2.331458 1.531940 2.528628 2.984476 8 H 3.040904 3.210208 2.174187 2.861918 3.471949 9 H 3.329723 2.774310 2.186139 3.484441 3.942489 10 C 2.513594 2.336898 3.937856 4.397332 3.913221 11 H 2.658625 2.534130 4.702787 4.959717 4.152173 12 H 3.034038 3.216510 4.302039 4.644328 4.305606 13 H 3.357818 2.810051 4.221461 4.997019 4.689084 14 H 1.086692 1.852172 3.935436 3.524533 2.220483 15 H 2.071740 3.186494 3.456917 2.185355 1.094570 16 H 2.112150 2.523519 3.028956 2.194597 1.093933 17 H 3.439634 3.873389 2.167920 1.090365 2.154139 18 H 2.982928 3.748081 2.153982 1.093302 2.156900 19 H 3.895569 3.830092 1.090600 2.166252 3.481119 20 H 3.116771 2.655207 1.094591 2.165353 2.814402 6 7 8 9 10 6 C 0.000000 7 C 1.504892 0.000000 8 H 2.069218 1.097597 0.000000 9 H 2.134355 1.091473 1.747538 0.000000 10 C 1.498528 2.592308 2.834931 2.772774 0.000000 11 H 2.164041 3.518108 3.832675 3.749698 1.088665 12 H 2.082892 2.892772 2.701353 3.178818 1.094628 13 H 2.156614 2.807328 3.131319 2.544668 1.088780 14 H 2.128007 3.481368 3.946150 4.209355 2.681840 15 H 3.260068 3.812950 4.070078 4.839112 4.431912 16 H 3.232980 3.682894 4.359434 4.492522 4.545714 17 H 3.954423 3.477488 3.843326 4.322922 5.440812 18 H 3.248333 2.790383 2.685909 3.814368 4.565621 19 H 3.463870 2.149026 2.442617 2.543997 4.731292 20 H 2.918680 2.158639 3.065632 2.461323 4.264289 11 12 13 14 15 11 H 0.000000 12 H 1.767952 0.000000 13 H 1.786437 1.764318 0.000000 14 H 2.375455 3.208049 3.610949 0.000000 15 H 4.544466 4.646412 5.344835 2.415083 0.000000 16 H 4.649883 5.114764 5.230347 2.593540 1.735149 17 H 5.960745 5.730948 6.001825 4.341527 2.651365 18 H 5.187654 4.550849 5.238894 3.893516 2.376251 19 H 5.600426 4.960436 4.900193 4.982115 4.295169 20 H 4.915787 4.854279 4.416274 4.116310 3.865936 16 17 18 19 20 16 H 0.000000 17 H 2.390113 0.000000 18 H 3.044699 1.754283 0.000000 19 H 3.978997 2.509137 2.475862 0.000000 20 H 2.916740 2.491307 3.061398 1.752082 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3764444 2.2132992 1.5927374 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.4697447204 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.060926 0.456228 -0.481645 2 H 2 1.4430 1.100 -1.144710 0.613253 0.805285 3 C 3 1.9255 1.100 1.604979 0.353933 0.530479 4 C 4 1.9255 1.100 1.405642 0.940726 -0.868388 5 C 5 1.9255 1.100 -0.049326 1.367171 -1.100313 6 C 6 1.9255 1.100 -0.754805 -0.602972 0.374607 7 C 7 1.9255 1.100 0.677209 -0.841103 0.771255 8 H 8 1.4430 1.100 0.987949 -1.697519 0.159119 9 H 9 1.4430 1.100 0.717360 -1.182828 1.807077 10 C 10 1.9255 1.100 -1.791304 -1.630563 0.714184 11 H 11 1.4430 1.100 -2.804522 -1.280834 0.523729 12 H 12 1.4430 1.100 -1.594912 -2.481892 0.054731 13 H 13 1.4430 1.100 -1.699220 -1.977345 1.742146 14 H 14 1.4430 1.100 -2.098682 0.573916 -0.781828 15 H 15 1.4430 1.100 -0.294712 1.386338 -2.166851 16 H 16 1.4430 1.100 -0.242455 2.384933 -0.748817 17 H 17 1.4430 1.100 2.059246 1.800358 -1.019157 18 H 18 1.4430 1.100 1.685361 0.193664 -1.616028 19 H 19 1.4430 1.100 2.638244 0.031256 0.663343 20 H 20 1.4430 1.100 1.416372 1.119701 1.289529 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 9.49D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000016 0.000222 -0.000208 Rot= 1.000000 0.000124 0.000081 0.000015 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5905227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1382. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1385 921. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1382. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-12 for 1157 1105. Error on total polarization charges = 0.00943 SCF Done: E(RB3LYP) = -274.440734850 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.10207639D+03 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 -0.002315831 0.002719055 0.008296083 2 1 -0.001009270 0.003851934 -0.003159068 3 6 -0.000601954 0.000249807 0.000112017 4 6 -0.000428646 -0.000498936 -0.000059830 5 6 0.000372344 0.002389379 -0.000312606 6 6 0.003660073 -0.010490203 -0.009234123 7 6 -0.001424835 0.000911268 0.001278493 8 1 0.000062191 -0.000106557 0.000314752 9 1 -0.000381131 0.000035820 0.000112958 10 6 0.001005505 0.001758101 0.002450802 11 1 0.000194520 0.000306319 -0.000021456 12 1 -0.000164717 -0.000162662 0.000417028 13 1 0.000220239 0.000316168 0.000254103 14 1 0.000070606 -0.001026371 -0.000595541 15 1 0.000329384 -0.000006959 -0.000027732 16 1 0.000521195 0.000212053 0.000054291 17 1 0.000158493 -0.000193347 -0.000050398 18 1 -0.000138286 -0.000172083 0.000074723 19 1 -0.000102379 -0.000108518 0.000076901 20 1 -0.000027498 0.000015732 0.000018604 ------------------------------------------------------------------- Cartesian Forces: Max 0.010490203 RMS 0.002381828 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.001972( 1) 3 C 1 -0.002934( 2) 2 -0.008347( 20) 4 C 3 0.000459( 3) 2 -0.007981( 21) 1 0.011677( 38) 0 5 C 1 0.002949( 4) 4 0.006275( 22) 3 -0.019233( 39) 0 6 C 1 -0.000897( 5) 5 0.004585( 23) 4 -0.014405( 40) 0 7 C 3 0.000688( 6) 4 0.003834( 24) 6 -0.008431( 41) 0 8 H 7 -0.000113( 7) 3 0.000287( 25) 6 0.000552( 42) 0 9 H 7 0.000149( 8) 3 0.000381( 26) 6 0.000877( 43) 0 10 C 6 -0.002112( 9) 1 0.008961( 27) 2 -0.006526( 44) 0 11 H 10 -0.000087( 10) 6 -0.000725( 28) 9 0.000659( 45) 0 12 H 10 -0.000200( 11) 6 0.000772( 29) 11 0.000419( 46) 0 13 H 10 0.000125( 12) 6 -0.000860( 30) 11 0.000293( 47) 0 14 H 1 0.000558( 13) 5 0.000680( 31) 6 0.001805( 48) 0 15 H 5 -0.000040( 14) 1 0.000491( 32) 4 -0.000428( 49) 0 16 H 5 0.000097( 15) 1 0.000953( 33) 4 0.000642( 50) 0 17 H 4 -0.000069( 16) 3 -0.000081( 34) 5 0.000463( 51) 0 18 H 4 0.000016( 17) 3 -0.000281( 35) 5 0.000363( 52) 0 19 H 3 -0.000056( 18) 4 0.000260( 36) 7 -0.000187( 53) 0 20 H 3 0.000027( 19) 4 -0.000008( 37) 7 0.000047( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.019232893 RMS 0.004622083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 100 Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 4.31729 # OF POINTS ALONG THE PATH = 122 # 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 -1.061819 0.457313 -0.478402 2 1 0 -1.149377 0.630841 0.790647 3 6 0 1.604740 0.354027 0.530523 4 6 0 1.405479 0.940532 -0.868413 5 6 0 -0.049180 1.368075 -1.100465 6 6 0 -0.753401 -0.606986 0.371092 7 6 0 0.676654 -0.840759 0.771744 8 1 0 0.988221 -1.697991 0.160551 9 1 0 0.715627 -1.182703 1.807579 10 6 0 -1.790901 -1.629903 0.715109 11 1 0 -2.803610 -1.279427 0.523636 12 1 0 -1.595677 -2.482639 0.056616 13 1 0 -1.698185 -1.975941 1.743282 14 1 0 -2.098411 0.569160 -0.784694 15 1 0 -0.293184 1.386309 -2.166989 16 1 0 -0.240053 2.385886 -0.748610 17 1 0 2.059975 1.799472 -1.019385 18 1 0 1.684745 0.192872 -1.615680 19 1 0 2.637766 0.030757 0.663700 20 1 0 1.416229 1.119759 1.289611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.283846 0.000000 3 C 2.852917 2.780189 0.000000 4 C 2.544242 3.061973 1.529940 0.000000 5 C 1.497293 2.308734 2.534534 1.533842 0.000000 6 C 1.396243 1.365664 2.551430 2.931203 2.561693 7 C 2.504026 2.345284 1.532007 2.528695 2.985122 8 H 3.042410 3.223322 2.174340 2.862634 3.473776 9 H 3.327863 2.793087 2.186992 3.484961 3.943110 10 C 2.512469 2.351217 3.937059 4.396763 3.913793 11 H 2.655971 2.541044 4.701252 4.958069 4.151368 12 H 3.035551 3.229820 4.302782 4.645505 4.307956 13 H 3.355826 2.829137 4.220053 4.995948 4.689196 14 H 1.086668 1.840154 3.935658 3.524510 2.222009 15 H 2.074888 3.170396 3.456052 2.184141 1.094233 16 H 2.113694 2.505267 3.027853 2.193439 1.093697 17 H 3.440879 3.865470 2.167664 1.090384 2.154347 18 H 2.984451 3.743591 2.153732 1.093340 2.157091 19 H 3.895289 3.836492 1.090588 2.166470 3.481433 20 H 3.115353 2.659011 1.094576 2.165481 2.814524 6 7 8 9 10 6 C 0.000000 7 C 1.503407 0.000000 8 H 2.065882 1.097942 0.000000 9 H 2.133774 1.091512 1.747149 0.000000 10 C 1.497035 2.591290 2.834729 2.770588 0.000000 11 H 2.163054 3.516564 3.832102 3.747384 1.088611 12 H 2.079999 2.893210 2.702407 3.177708 1.094935 13 H 2.156284 2.805777 3.130346 2.541623 1.088797 14 H 2.127959 3.480138 3.944712 4.208053 2.679524 15 H 3.259890 3.812686 4.070915 4.838875 4.432514 16 H 3.236439 3.682807 4.360422 4.492466 4.546885 17 H 3.954688 3.477433 3.843587 4.323467 5.440435 18 H 3.245242 2.790060 2.686170 3.814460 4.564560 19 H 3.462998 2.148761 2.441871 2.544713 4.730067 20 H 2.921065 2.158423 3.065564 2.461801 4.263376 11 12 13 14 15 11 H 0.000000 12 H 1.767746 0.000000 13 H 1.787353 1.764112 0.000000 14 H 2.371984 3.205311 3.609486 0.000000 15 H 4.543991 4.648620 5.344996 2.416054 0.000000 16 H 4.650264 5.117483 5.230794 2.599094 1.736023 17 H 5.959446 5.732194 6.000820 4.342916 2.650482 18 H 5.185525 4.551495 5.237423 3.891580 2.374960 19 H 5.598640 4.960620 4.898245 4.981877 4.294274 20 H 4.914249 4.854804 4.414606 4.118081 3.865388 16 17 18 19 20 16 H 0.000000 17 H 2.389002 0.000000 18 H 3.044005 1.754289 0.000000 19 H 3.977825 2.508978 2.475905 0.000000 20 H 2.915594 2.491562 3.061362 1.752097 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3766715 2.2134241 1.5928500 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.4743156228 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.061819 0.457313 -0.478402 2 H 2 1.4430 1.100 -1.149377 0.630841 0.790647 3 C 3 1.9255 1.100 1.604740 0.354027 0.530523 4 C 4 1.9255 1.100 1.405479 0.940532 -0.868413 5 C 5 1.9255 1.100 -0.049180 1.368075 -1.100465 6 C 6 1.9255 1.100 -0.753401 -0.606986 0.371092 7 C 7 1.9255 1.100 0.676654 -0.840759 0.771744 8 H 8 1.4430 1.100 0.988221 -1.697991 0.160551 9 H 9 1.4430 1.100 0.715627 -1.182703 1.807579 10 C 10 1.9255 1.100 -1.790901 -1.629903 0.715109 11 H 11 1.4430 1.100 -2.803610 -1.279427 0.523636 12 H 12 1.4430 1.100 -1.595677 -2.482639 0.056616 13 H 13 1.4430 1.100 -1.698185 -1.975941 1.743282 14 H 14 1.4430 1.100 -2.098411 0.569160 -0.784694 15 H 15 1.4430 1.100 -0.293184 1.386309 -2.166989 16 H 16 1.4430 1.100 -0.240053 2.385886 -0.748610 17 H 17 1.4430 1.100 2.059975 1.799472 -1.019385 18 H 18 1.4430 1.100 1.684745 0.192872 -1.615680 19 H 19 1.4430 1.100 2.637766 0.030757 0.663700 20 H 20 1.4430 1.100 1.416229 1.119759 1.289611 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 9.36D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000019 0.000224 -0.000206 Rot= 1.000000 0.000123 0.000082 0.000015 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5913648. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1404. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1368 89. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1389. Iteration 1 A^-1*A deviation from orthogonality is 3.56D-11 for 1157 1105. Error on total polarization charges = 0.00943 SCF Done: E(RB3LYP) = -274.441220203 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.99804982D+02 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 -0.002471773 0.003145465 0.008711442 2 1 -0.001131368 0.004116134 -0.003130528 3 6 -0.000665222 0.000248255 0.000117641 4 6 -0.000433048 -0.000530804 -0.000075766 5 6 0.000413941 0.002353742 -0.000508973 6 6 0.003848348 -0.010961578 -0.009333880 7 6 -0.001532725 0.000907102 0.001291078 8 1 0.000068914 -0.000113060 0.000318836 9 1 -0.000392807 0.000013992 0.000108332 10 6 0.001153660 0.001740507 0.002427662 11 1 0.000211874 0.000320161 -0.000020267 12 1 -0.000181915 -0.000180953 0.000419462 13 1 0.000248260 0.000308392 0.000249479 14 1 0.000101149 -0.001101709 -0.000692261 15 1 0.000347788 0.000003126 -0.000048461 16 1 0.000536147 0.000211293 0.000037977 17 1 0.000165753 -0.000201858 -0.000051805 18 1 -0.000136166 -0.000180085 0.000079060 19 1 -0.000109332 -0.000112476 0.000081125 20 1 -0.000041478 0.000014350 0.000019845 ------------------------------------------------------------------- Cartesian Forces: Max 0.010961578 RMS 0.002474116 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.001928( 1) 3 C 1 -0.003297( 2) 2 -0.007272( 20) 4 C 3 0.000781( 3) 2 -0.008131( 21) 1 0.012481( 38) 0 5 C 1 0.003043( 4) 4 0.007464( 22) 3 -0.020191( 39) 0 6 C 1 -0.000691( 5) 5 0.003902( 23) 4 -0.015805( 40) 0 7 C 3 0.000785( 6) 4 0.003659( 24) 6 -0.008506( 41) 0 8 H 7 -0.000109( 7) 3 0.000287( 25) 6 0.000571( 42) 0 9 H 7 0.000144( 8) 3 0.000437( 26) 6 0.000842( 43) 0 10 C 6 -0.002206( 9) 1 0.009163( 27) 2 -0.006206( 44) 0 11 H 10 -0.000099( 10) 6 -0.000763( 28) 9 0.000601( 45) 0 12 H 10 -0.000191( 11) 6 0.000821( 29) 11 0.000416( 46) 0 13 H 10 0.000128( 12) 6 -0.000890( 30) 11 0.000243( 47) 0 14 H 1 0.000613( 13) 5 0.000645( 31) 6 0.002009( 48) 0 15 H 5 -0.000021( 14) 1 0.000530( 32) 4 -0.000453( 49) 0 16 H 5 0.000083( 15) 1 0.000989( 33) 4 0.000643( 50) 0 17 H 4 -0.000072( 16) 3 -0.000086( 34) 5 0.000483( 51) 0 18 H 4 0.000019( 17) 3 -0.000300( 35) 5 0.000365( 52) 0 19 H 3 -0.000061( 18) 4 0.000274( 36) 7 -0.000194( 53) 0 20 H 3 0.000029( 19) 4 -0.000010( 37) 7 0.000075( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.020190774 RMS 0.004817293 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 100 Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 4.38175 # OF POINTS ALONG THE PATH = 123 # 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 -1.062733 0.458516 -0.475133 2 1 0 -1.154409 0.648908 0.776708 3 6 0 1.604486 0.354117 0.530568 4 6 0 1.405321 0.940333 -0.868443 5 6 0 -0.049023 1.368930 -1.100683 6 6 0 -0.751984 -0.611012 0.367684 7 6 0 0.676083 -0.840433 0.772217 8 1 0 0.988512 -1.698474 0.161943 9 1 0 0.713913 -1.182684 1.808039 10 6 0 -1.790457 -1.629279 0.715986 11 1 0 -2.802655 -1.278014 0.523555 12 1 0 -1.596490 -2.483439 0.058438 13 1 0 -1.697063 -1.974630 1.744352 14 1 0 -2.098027 0.564259 -0.787883 15 1 0 -0.291634 1.386324 -2.167213 16 1 0 -0.237680 2.386799 -0.748486 17 1 0 2.060707 1.798583 -1.019611 18 1 0 1.684163 0.192075 -1.615328 19 1 0 2.637276 0.030263 0.664064 20 1 0 1.416023 1.119809 1.289694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.269550 0.000000 3 C 2.852436 2.785496 0.000000 4 C 2.545217 3.056741 1.529885 0.000000 5 C 1.499258 2.294538 2.534743 1.533867 0.000000 6 C 1.396708 1.384429 2.551658 2.930639 2.563284 7 C 2.503324 2.359843 1.532083 2.528770 2.985769 8 H 3.044023 3.237321 2.174497 2.863342 3.475582 9 H 3.326090 2.812294 2.187878 3.485513 3.943788 10 C 2.511421 2.366090 3.936226 4.396171 3.914350 11 H 2.653346 2.548300 4.699659 4.956388 4.150536 12 H 3.037218 3.243909 4.303589 4.646740 4.310332 13 H 3.353906 2.848467 4.218597 4.994847 4.689313 14 H 1.086659 1.829078 3.935871 3.524396 2.223456 15 H 2.078114 3.155128 3.455249 2.182972 1.093914 16 H 2.115115 2.487343 3.026773 2.192284 1.093477 17 H 3.442109 3.858171 2.167412 1.090402 2.154562 18 H 2.986046 3.740056 2.153480 1.093379 2.157262 19 H 3.895027 3.843473 1.090576 2.166683 3.481747 20 H 3.113865 2.663086 1.094566 2.165614 2.814663 6 7 8 9 10 6 C 0.000000 7 C 1.501884 0.000000 8 H 2.062578 1.098308 0.000000 9 H 2.133139 1.091556 1.746733 0.000000 10 C 1.495529 2.590223 2.834505 2.768374 0.000000 11 H 2.162045 3.514957 3.831513 3.745027 1.088559 12 H 2.077212 2.893706 2.703538 3.176638 1.095255 13 H 2.155886 2.804152 3.129312 2.538511 1.088818 14 H 2.128010 3.478902 3.943203 4.206854 2.677281 15 H 3.259904 3.812502 4.071820 4.838755 4.433189 16 H 3.239941 3.682734 4.361409 4.492500 4.548042 17 H 3.954993 3.477389 3.843837 4.324050 5.440037 18 H 3.242236 2.789744 2.686410 3.814549 4.563479 19 H 3.462103 2.148509 2.441123 2.545436 4.728805 20 H 2.923371 2.158204 3.065503 2.462339 4.262410 11 12 13 14 15 11 H 0.000000 12 H 1.767546 0.000000 13 H 1.788281 1.763890 0.000000 14 H 2.368616 3.202540 3.608177 0.000000 15 H 4.543584 4.650939 5.345239 2.416898 0.000000 16 H 4.650596 5.120226 5.231263 2.604630 1.736850 17 H 5.958112 5.733497 5.999789 4.344229 2.649615 18 H 5.183389 4.552203 5.235910 3.889492 2.373727 19 H 5.596801 4.960873 4.896235 4.981606 4.293430 20 H 4.912613 4.855371 4.412887 4.119892 3.864885 16 17 18 19 20 16 H 0.000000 17 H 2.387905 0.000000 18 H 3.043305 1.754289 0.000000 19 H 3.976674 2.508814 2.475931 0.000000 20 H 2.914478 2.491835 3.061330 1.752136 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3766503 2.2135189 1.5929516 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.4726061709 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.062733 0.458516 -0.475133 2 H 2 1.4430 1.100 -1.154409 0.648908 0.776708 3 C 3 1.9255 1.100 1.604486 0.354117 0.530568 4 C 4 1.9255 1.100 1.405321 0.940333 -0.868443 5 C 5 1.9255 1.100 -0.049023 1.368930 -1.100683 6 C 6 1.9255 1.100 -0.751984 -0.611012 0.367684 7 C 7 1.9255 1.100 0.676083 -0.840433 0.772217 8 H 8 1.4430 1.100 0.988512 -1.698474 0.161943 9 H 9 1.4430 1.100 0.713913 -1.182684 1.808039 10 C 10 1.9255 1.100 -1.790457 -1.629279 0.715986 11 H 11 1.4430 1.100 -2.802655 -1.278014 0.523555 12 H 12 1.4430 1.100 -1.596490 -2.483439 0.058438 13 H 13 1.4430 1.100 -1.697063 -1.974630 1.744352 14 H 14 1.4430 1.100 -2.098027 0.564259 -0.787883 15 H 15 1.4430 1.100 -0.291634 1.386324 -2.167213 16 H 16 1.4430 1.100 -0.237680 2.386799 -0.748486 17 H 17 1.4430 1.100 2.060707 1.798583 -1.019611 18 H 18 1.4430 1.100 1.684163 0.192075 -1.615328 19 H 19 1.4430 1.100 2.637276 0.030263 0.664064 20 H 20 1.4430 1.100 1.416023 1.119809 1.289694 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 9.24D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000022 0.000226 -0.000205 Rot= 1.000000 0.000122 0.000082 0.000014 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5888403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 406. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1370 926. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 406. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-09 for 1135 1103. Iteration 2 A*A^-1 deviation from unit magnitude is 3.55D-15 for 401. Iteration 2 A*A^-1 deviation from orthogonality is 2.85D-15 for 430 406. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 809. Iteration 2 A^-1*A deviation from orthogonality is 6.97D-16 for 1225 1217. Error on total polarization charges = 0.00943 SCF Done: E(RB3LYP) = -274.441724339 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.96830683D+02 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 -0.002624605 0.003585156 0.009098222 2 1 -0.001256174 0.004360559 -0.003097902 3 6 -0.000733847 0.000244273 0.000125738 4 6 -0.000434087 -0.000565006 -0.000092996 5 6 0.000457093 0.002301852 -0.000712222 6 6 0.004019950 -0.011361622 -0.009351711 7 6 -0.001632022 0.000885417 0.001289645 8 1 0.000077532 -0.000119688 0.000321591 9 1 -0.000402283 -0.000010280 0.000102275 10 6 0.001310811 0.001700787 0.002377194 11 1 0.000229858 0.000333751 -0.000017666 12 1 -0.000200377 -0.000200841 0.000419868 13 1 0.000277139 0.000297425 0.000242454 14 1 0.000134094 -0.001174119 -0.000788632 15 1 0.000363551 0.000010758 -0.000069464 16 1 0.000548930 0.000210035 0.000018374 17 1 0.000172279 -0.000209828 -0.000053038 18 1 -0.000132802 -0.000187824 0.000083282 19 1 -0.000116241 -0.000114525 0.000086156 20 1 -0.000058798 0.000013722 0.000018833 ------------------------------------------------------------------- Cartesian Forces: Max 0.011361622 RMS 0.002554554 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.001886( 1) 3 C 1 -0.003673( 2) 2 -0.006012( 20) 4 C 3 0.001135( 3) 2 -0.008234( 21) 1 0.013227( 38) 0 5 C 1 0.003122( 4) 4 0.008746( 22) 3 -0.021050( 39) 0 6 C 1 -0.000460( 5) 5 0.003066( 23) 4 -0.017204( 40) 0 7 C 3 0.000887( 6) 4 0.003444( 24) 6 -0.008474( 41) 0 8 H 7 -0.000104( 7) 3 0.000284( 25) 6 0.000590( 42) 0 9 H 7 0.000137( 8) 3 0.000495( 26) 6 0.000795( 43) 0 10 C 6 -0.002288( 9) 1 0.009313( 27) 2 -0.005789( 44) 0 11 H 10 -0.000112( 10) 6 -0.000800( 28) 9 0.000530( 45) 0 12 H 10 -0.000180( 11) 6 0.000872( 29) 11 0.000411( 46) 0 13 H 10 0.000130( 12) 6 -0.000916( 30) 11 0.000187( 47) 0 14 H 1 0.000665( 13) 5 0.000605( 31) 6 0.002212( 48) 0 15 H 5 -0.000002( 14) 1 0.000560( 32) 4 -0.000477( 49) 0 16 H 5 0.000068( 15) 1 0.001024( 33) 4 0.000637( 50) 0 17 H 4 -0.000075( 16) 3 -0.000091( 34) 5 0.000502( 51) 0 18 H 4 0.000021( 17) 3 -0.000318( 35) 5 0.000364( 52) 0 19 H 3 -0.000067( 18) 4 0.000287( 36) 7 -0.000198( 53) 0 20 H 3 0.000029( 19) 4 -0.000017( 37) 7 0.000108( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.021049848 RMS 0.005008458 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 100 Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 4.44620 # OF POINTS ALONG THE PATH = 124 # 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 -1.063668 0.459835 -0.471842 2 1 0 -1.159812 0.667404 0.763410 3 6 0 1.604216 0.354201 0.530614 4 6 0 1.405168 0.940128 -0.868478 5 6 0 -0.048857 1.369735 -1.100967 6 6 0 -0.750555 -0.615036 0.364394 7 6 0 0.675496 -0.840128 0.772671 8 1 0 0.988830 -1.698970 0.163296 9 1 0 0.712219 -1.182772 1.808455 10 6 0 -1.789971 -1.628692 0.716813 11 1 0 -2.801655 -1.276592 0.523491 12 1 0 -1.597354 -2.484299 0.060195 13 1 0 -1.695856 -1.973414 1.745352 14 1 0 -2.097528 0.559221 -0.791377 15 1 0 -0.290073 1.386367 -2.167518 16 1 0 -0.235335 2.387678 -0.748454 17 1 0 2.061442 1.797690 -1.019833 18 1 0 1.683615 0.191273 -1.614970 19 1 0 2.636773 0.029780 0.664438 20 1 0 1.415746 1.119856 1.289769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.256255 0.000000 3 C 2.851961 2.791441 0.000000 4 C 2.546204 3.052304 1.529833 0.000000 5 C 1.501186 2.281095 2.534959 1.533885 0.000000 6 C 1.397383 1.404050 2.551862 2.930129 2.564953 7 C 2.502681 2.375099 1.532167 2.528854 2.986420 8 H 3.045749 3.252157 2.174657 2.864041 3.477370 9 H 3.324408 2.831920 2.188795 3.486094 3.944524 10 C 2.510451 2.381455 3.935358 4.395554 3.914891 11 H 2.650748 2.555842 4.698004 4.954673 4.149676 12 H 3.039047 3.258709 4.304467 4.648040 4.312739 13 H 3.352060 2.868008 4.217091 4.993714 4.689433 14 H 1.086668 1.818895 3.936065 3.524190 2.224822 15 H 2.081401 3.140652 3.454507 2.181852 1.093615 16 H 2.116419 2.469764 3.025722 2.191132 1.093274 17 H 3.443322 3.851491 2.167164 1.090420 2.154783 18 H 2.987714 3.737442 2.153226 1.093420 2.157413 19 H 3.894785 3.851028 1.090565 2.166891 3.482060 20 H 3.112298 2.667446 1.094561 2.165743 2.814804 6 7 8 9 10 6 C 0.000000 7 C 1.500326 0.000000 8 H 2.059324 1.098693 0.000000 9 H 2.132450 1.091605 1.746288 0.000000 10 C 1.494015 2.589108 2.834265 2.766131 0.000000 11 H 2.161013 3.513285 3.830917 3.742626 1.088510 12 H 2.074548 2.894265 2.704759 3.175613 1.095587 13 H 2.155418 2.802455 3.128220 2.535335 1.088845 14 H 2.128150 3.477656 3.941629 4.205752 2.675107 15 H 3.260098 3.812390 4.072787 4.838742 4.433919 16 H 3.243483 3.682685 4.362403 4.492634 4.549190 17 H 3.955334 3.477356 3.844076 4.324670 5.439615 18 H 3.239321 2.789430 2.686628 3.814636 4.562377 19 H 3.461186 2.148270 2.440376 2.546167 4.727509 20 H 2.925582 2.157985 3.065449 2.462941 4.261387 11 12 13 14 15 11 H 0.000000 12 H 1.767354 0.000000 13 H 1.789217 1.763650 0.000000 14 H 2.365351 3.199744 3.607018 0.000000 15 H 4.543228 4.653358 5.345550 2.417607 0.000000 16 H 4.650884 5.123004 5.231760 2.610146 1.737632 17 H 5.956741 5.734865 5.998730 4.345460 2.648772 18 H 5.181244 4.552979 5.234353 3.887253 2.372552 19 H 5.594906 4.961204 4.894163 4.981296 4.292637 20 H 4.910867 4.855982 4.411115 4.121720 3.864413 16 17 18 19 20 16 H 0.000000 17 H 2.386821 0.000000 18 H 3.042600 1.754286 0.000000 19 H 3.975544 2.508641 2.475942 0.000000 20 H 2.913382 2.492117 3.061295 1.752202 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3763839 2.2135862 1.5930425 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.4649416946 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.063668 0.459835 -0.471842 2 H 2 1.4430 1.100 -1.159812 0.667404 0.763410 3 C 3 1.9255 1.100 1.604216 0.354201 0.530614 4 C 4 1.9255 1.100 1.405168 0.940128 -0.868478 5 C 5 1.9255 1.100 -0.048857 1.369735 -1.100967 6 C 6 1.9255 1.100 -0.750555 -0.615036 0.364394 7 C 7 1.9255 1.100 0.675496 -0.840128 0.772671 8 H 8 1.4430 1.100 0.988830 -1.698970 0.163296 9 H 9 1.4430 1.100 0.712219 -1.182772 1.808455 10 C 10 1.9255 1.100 -1.789971 -1.628692 0.716813 11 H 11 1.4430 1.100 -2.801655 -1.276592 0.523491 12 H 12 1.4430 1.100 -1.597354 -2.484299 0.060195 13 H 13 1.4430 1.100 -1.695856 -1.973414 1.745352 14 H 14 1.4430 1.100 -2.097528 0.559221 -0.791377 15 H 15 1.4430 1.100 -0.290073 1.386367 -2.167518 16 H 16 1.4430 1.100 -0.235335 2.387678 -0.748454 17 H 17 1.4430 1.100 2.061442 1.797690 -1.019833 18 H 18 1.4430 1.100 1.683615 0.191273 -1.614970 19 H 19 1.4430 1.100 2.636773 0.029780 0.664438 20 H 20 1.4430 1.100 1.415746 1.119856 1.289769 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 9.13D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000025 0.000226 -0.000206 Rot= 1.000000 0.000122 0.000083 0.000014 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5829708. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1383. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1225 119. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1383. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 1235 405. Error on total polarization charges = 0.00943 SCF Done: E(RB3LYP) = -274.442245559 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.96373386D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=653394279. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 1.17D-01 1.27D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 6.81D-03 1.23D-02. 57 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 6.00D-05 1.63D-03. 57 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 1.72D-07 7.69D-05. 57 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 2.62D-10 2.25D-06. 31 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 2.67D-13 7.08D-08. 3 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 3.58D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 319 with 63 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 -0.002769611 0.004027941 0.009451094 2 1 -0.001385823 0.004585697 -0.003056389 3 6 -0.000807611 0.000237964 0.000135490 4 6 -0.000431622 -0.000602136 -0.000111929 5 6 0.000501453 0.002236252 -0.000917844 6 6 0.004173974 -0.011686393 -0.009288890 7 6 -0.001722479 0.000846544 0.001270829 8 1 0.000088051 -0.000126522 0.000323102 9 1 -0.000409563 -0.000036607 0.000094866 10 6 0.001474342 0.001640805 0.002299451 11 1 0.000247858 0.000348157 -0.000013713 12 1 -0.000220159 -0.000221986 0.000418116 13 1 0.000306552 0.000283595 0.000232937 14 1 0.000170212 -0.001243976 -0.000882849 15 1 0.000376157 0.000015113 -0.000090418 16 1 0.000559995 0.000208744 -0.000004859 17 1 0.000178057 -0.000217268 -0.000054061 18 1 -0.000128328 -0.000195283 0.000087259 19 1 -0.000123028 -0.000114484 0.000092153 20 1 -0.000078427 0.000013844 0.000015655 ------------------------------------------------------------------- Cartesian Forces: Max 0.011686393 RMS 0.002622537 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.001844( 1) 3 C 1 -0.004058( 2) 2 -0.004582( 20) 4 C 3 0.001513( 3) 2 -0.008284( 21) 1 0.013908( 38) 0 5 C 1 0.003188( 4) 4 0.010092( 22) 3 -0.021798( 39) 0 6 C 1 -0.000209( 5) 5 0.002105( 23) 4 -0.018578( 40) 0 7 C 3 0.000993( 6) 4 0.003184( 24) 6 -0.008335( 41) 0 8 H 7 -0.000098( 7) 3 0.000277( 25) 6 0.000610( 42) 0 9 H 7 0.000129( 8) 3 0.000554( 26) 6 0.000737( 43) 0 10 C 6 -0.002360( 9) 1 0.009402( 27) 2 -0.005288( 44) 0 11 H 10 -0.000125( 10) 6 -0.000839( 28) 9 0.000448( 45) 0 12 H 10 -0.000167( 11) 6 0.000925( 29) 11 0.000403( 46) 0 13 H 10 0.000131( 12) 6 -0.000938( 30) 11 0.000125( 47) 0 14 H 1 0.000713( 13) 5 0.000561( 31) 6 0.002413( 48) 0 15 H 5 0.000016( 14) 1 0.000582( 32) 4 -0.000502( 49) 0 16 H 5 0.000050( 15) 1 0.001061( 33) 4 0.000625( 50) 0 17 H 4 -0.000077( 16) 3 -0.000096( 34) 5 0.000518( 51) 0 18 H 4 0.000024( 17) 3 -0.000337( 35) 5 0.000360( 52) 0 19 H 3 -0.000073( 18) 4 0.000301( 36) 7 -0.000197( 53) 0 20 H 3 0.000029( 19) 4 -0.000029( 37) 7 0.000144( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.021797544 RMS 0.005196398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 100 Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 4.51065 # OF POINTS ALONG THE PATH = 125 # 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 -1.064627 0.461278 -0.468537 2 1 0 -1.165648 0.686328 0.750824 3 6 0 1.603927 0.354281 0.530662 4 6 0 1.405022 0.939915 -0.868519 5 6 0 -0.048678 1.370488 -1.101316 6 6 0 -0.749113 -0.619056 0.361238 7 6 0 0.674896 -0.839848 0.773102 8 1 0 0.989197 -1.699485 0.164614 9 1 0 0.710548 -1.182972 1.808824 10 6 0 -1.789441 -1.628146 0.717582 11 1 0 -2.800609 -1.275150 0.523446 12 1 0 -1.598285 -2.485231 0.061889 13 1 0 -1.694559 -1.972294 1.746276 14 1 0 -2.096873 0.554046 -0.795170 15 1 0 -0.288515 1.386424 -2.167908 16 1 0 -0.233027 2.388523 -0.748530 17 1 0 2.062177 1.796794 -1.020054 18 1 0 1.683106 0.190463 -1.614607 19 1 0 2.636258 0.029318 0.664828 20 1 0 1.415387 1.119909 1.289824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.244064 0.000000 3 C 2.851496 2.798084 0.000000 4 C 2.547204 3.048758 1.529784 0.000000 5 C 1.503072 2.268506 2.535180 1.533895 0.000000 6 C 1.398284 1.424538 2.552036 2.929674 2.566702 7 C 2.502106 2.391090 1.532260 2.528945 2.987070 8 H 3.047618 3.267890 2.174819 2.864735 3.479153 9 H 3.322827 2.851975 2.189742 3.486705 3.945314 10 C 2.509567 2.397293 3.934451 4.394912 3.915412 11 H 2.648177 2.563629 4.696279 4.952919 4.148780 12 H 3.041062 3.274232 4.305432 4.649424 4.315194 13 H 3.350296 2.887723 4.215528 4.992547 4.689552 14 H 1.086659 1.809635 3.936199 3.523854 2.226074 15 H 2.084732 3.127059 3.453830 2.180792 1.093341 16 H 2.117600 2.452613 3.024711 2.189993 1.093087 17 H 3.444514 3.845516 2.166923 1.090438 2.155006 18 H 2.989457 3.735846 2.152972 1.093460 2.157546 19 H 3.894568 3.859216 1.090554 2.167091 3.482368 20 H 3.110643 2.672125 1.094559 2.165861 2.814930 6 7 8 9 10 6 C 0.000000 7 C 1.498726 0.000000 8 H 2.056139 1.099099 0.000000 9 H 2.131693 1.091662 1.745811 0.000000 10 C 1.492490 2.587944 2.834025 2.763862 0.000000 11 H 2.159955 3.511545 3.830333 3.740176 1.088464 12 H 2.072031 2.894902 2.706107 3.174645 1.095933 13 H 2.154867 2.800682 3.127080 2.532090 1.088877 14 H 2.128358 3.476366 3.939977 4.204716 2.672994 15 H 3.260473 3.812347 4.073824 4.838835 4.434689 16 H 3.247070 3.682672 4.363425 4.492880 4.550334 17 H 3.955711 3.477332 3.844306 4.325327 5.439168 18 H 3.236506 2.789119 2.686827 3.814718 4.561253 19 H 3.460244 2.148049 2.439627 2.546906 4.726180 20 H 2.927684 2.157771 3.065406 2.463619 4.260304 11 12 13 14 15 11 H 0.000000 12 H 1.767176 0.000000 13 H 1.790160 1.763387 0.000000 14 H 2.362192 3.196927 3.605996 0.000000 15 H 4.542904 4.655878 5.345913 2.418144 0.000000 16 H 4.651118 5.125835 5.232290 2.615608 1.738366 17 H 5.955326 5.736316 5.997639 4.346573 2.647967 18 H 5.179091 4.553845 5.232750 3.884831 2.371446 19 H 5.592955 4.961637 4.892030 4.980910 4.291903 20 H 4.908998 4.856653 4.409289 4.123515 3.863965 16 17 18 19 20 16 H 0.000000 17 H 2.385756 0.000000 18 H 3.041895 1.754277 0.000000 19 H 3.974447 2.508459 2.475943 0.000000 20 H 2.912308 2.492398 3.061252 1.752294 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3758590 2.2136253 1.5931232 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.4509358910 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.064627 0.461278 -0.468537 2 H 2 1.4430 1.100 -1.165648 0.686328 0.750824 3 C 3 1.9255 1.100 1.603927 0.354281 0.530662 4 C 4 1.9255 1.100 1.405022 0.939915 -0.868519 5 C 5 1.9255 1.100 -0.048678 1.370488 -1.101316 6 C 6 1.9255 1.100 -0.749113 -0.619056 0.361238 7 C 7 1.9255 1.100 0.674896 -0.839848 0.773102 8 H 8 1.4430 1.100 0.989197 -1.699485 0.164614 9 H 9 1.4430 1.100 0.710548 -1.182972 1.808824 10 C 10 1.9255 1.100 -1.789441 -1.628146 0.717582 11 H 11 1.4430 1.100 -2.800609 -1.275150 0.523446 12 H 12 1.4430 1.100 -1.598285 -2.485231 0.061889 13 H 13 1.4430 1.100 -1.694559 -1.972294 1.746276 14 H 14 1.4430 1.100 -2.096873 0.554046 -0.795170 15 H 15 1.4430 1.100 -0.288515 1.386424 -2.167908 16 H 16 1.4430 1.100 -0.233027 2.388523 -0.748530 17 H 17 1.4430 1.100 2.062177 1.796794 -1.020054 18 H 18 1.4430 1.100 1.683106 0.190463 -1.614607 19 H 19 1.4430 1.100 2.636258 0.029318 0.664828 20 H 20 1.4430 1.100 1.415387 1.119909 1.289824 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 9.03D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000030 0.000226 -0.000205 Rot= 1.000000 0.000122 0.000084 0.000012 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5821347. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1375. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1375 917. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1375. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1371 1364. Error on total polarization charges = 0.00943 SCF Done: E(RB3LYP) = -274.442782066 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.10032628D+03 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 -0.002882572 0.004457385 0.009815037 2 1 -0.001512392 0.004768602 -0.003047776 3 6 -0.000886505 0.000229608 0.000145648 4 6 -0.000425733 -0.000642148 -0.000132837 5 6 0.000543897 0.002161773 -0.001124783 6 6 0.004298150 -0.011899033 -0.009149861 7 6 -0.001797097 0.000786804 0.001234691 8 1 0.000099067 -0.000131686 0.000324326 9 1 -0.000414196 -0.000064308 0.000085808 10 6 0.001638899 0.001556652 0.002194760 11 1 0.000267161 0.000362825 -0.000007929 12 1 -0.000241398 -0.000242144 0.000415429 13 1 0.000335434 0.000266985 0.000221242 14 1 0.000188131 -0.001308621 -0.000980027 15 1 0.000386634 0.000014865 -0.000107609 16 1 0.000571321 0.000207975 -0.000032327 17 1 0.000183186 -0.000224153 -0.000054832 18 1 -0.000122795 -0.000202623 0.000090855 19 1 -0.000130089 -0.000112434 0.000099287 20 1 -0.000099103 0.000013677 0.000010899 ------------------------------------------------------------------- Cartesian Forces: Max 0.011899033 RMS 0.002677361 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.001845( 1) 3 C 1 -0.004441( 2) 2 -0.002996( 20) 4 C 3 0.001909( 3) 2 -0.008262( 21) 1 0.014452( 38) 0 5 C 1 0.003241( 4) 4 0.011460( 22) 3 -0.022371( 39) 0 6 C 1 0.000041( 5) 5 0.001019( 23) 4 -0.019870( 40) 0 7 C 3 0.001100( 6) 4 0.002886( 24) 6 -0.008079( 41) 0 8 H 7 -0.000093( 7) 3 0.000267( 25) 6 0.000630( 42) 0 9 H 7 0.000117( 8) 3 0.000614( 26) 6 0.000669( 43) 0 10 C 6 -0.002415( 9) 1 0.009430( 27) 2 -0.004710( 44) 0 11 H 10 -0.000139( 10) 6 -0.000878( 28) 9 0.000354( 45) 0 12 H 10 -0.000154( 11) 6 0.000978( 29) 11 0.000391( 46) 0 13 H 10 0.000132( 12) 6 -0.000954( 30) 11 0.000058( 47) 0 14 H 1 0.000775( 13) 5 0.000518( 31) 6 0.002591( 48) 0 15 H 5 0.000030( 14) 1 0.000595( 32) 4 -0.000527( 49) 0 16 H 5 0.000029( 15) 1 0.001102( 33) 4 0.000607( 50) 0 17 H 4 -0.000080( 16) 3 -0.000100( 34) 5 0.000533( 51) 0 18 H 4 0.000027( 17) 3 -0.000355( 35) 5 0.000355( 52) 0 19 H 3 -0.000080( 18) 4 0.000316( 36) 7 -0.000193( 53) 0 20 H 3 0.000028( 19) 4 -0.000044( 37) 7 0.000183( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022371301 RMS 0.005370733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 100 Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 4.57511 # OF POINTS ALONG THE PATH = 126 # 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 -1.065601 0.462821 -0.465196 2 1 0 -1.171828 0.705475 0.738573 3 6 0 1.603619 0.354356 0.530713 4 6 0 1.404882 0.939694 -0.868567 5 6 0 -0.048491 1.371199 -1.101723 6 6 0 -0.747668 -0.623037 0.358208 7 6 0 0.674287 -0.839595 0.773510 8 1 0 0.989589 -1.700008 0.165894 9 1 0 0.708907 -1.183276 1.809148 10 6 0 -1.788871 -1.627641 0.718298 11 1 0 -2.799517 -1.273690 0.523427 12 1 0 -1.599268 -2.486213 0.063518 13 1 0 -1.693185 -1.971273 1.747129 14 1 0 -2.096140 0.548752 -0.799222 15 1 0 -0.286962 1.386466 -2.168358 16 1 0 -0.230729 2.389348 -0.748716 17 1 0 2.062913 1.795893 -1.020271 18 1 0 1.682632 0.189645 -1.614240 19 1 0 2.635729 0.028877 0.665238 20 1 0 1.414955 1.119962 1.289862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.232568 0.000000 3 C 2.851023 2.805280 0.000000 4 C 2.548215 3.045848 1.529739 0.000000 5 C 1.504935 2.256493 2.535406 1.533901 0.000000 6 C 1.399344 1.445522 2.552177 2.929262 2.568506 7 C 2.501577 2.407614 1.532360 2.529042 2.987728 8 H 3.049575 3.284210 2.174980 2.865415 3.480916 9 H 3.321318 2.872399 2.190711 3.487340 3.946158 10 C 2.508747 2.413418 3.933509 4.394247 3.915922 11 H 2.645621 2.571527 4.694485 4.951130 4.147854 12 H 3.043212 3.290179 4.306459 4.650864 4.317676 13 H 3.348591 2.907573 4.213922 4.991354 4.689680 14 H 1.086724 1.801035 3.936335 3.523464 2.227284 15 H 2.088100 3.113998 3.453191 2.179770 1.093075 16 H 2.118703 2.435801 3.023734 2.188855 1.092910 17 H 3.445691 3.840064 2.166687 1.090457 2.155232 18 H 2.991273 3.734937 2.152718 1.093502 2.157668 19 H 3.894358 3.867900 1.090543 2.167286 3.482673 20 H 3.108893 2.677157 1.094556 2.165967 2.815044 6 7 8 9 10 6 C 0.000000 7 C 1.497107 0.000000 8 H 2.053025 1.099511 0.000000 9 H 2.130893 1.091724 1.745303 0.000000 10 C 1.490973 2.586739 2.833766 2.761578 0.000000 11 H 2.158873 3.509743 3.829739 3.737686 1.088421 12 H 2.069659 2.895599 2.707541 3.173727 1.096280 13 H 2.154263 2.798849 3.125887 2.528802 1.088913 14 H 2.128640 3.475091 3.938286 4.203785 2.670949 15 H 3.260964 3.812340 4.074879 4.838996 4.435466 16 H 3.250688 3.682703 4.364462 4.493242 4.551499 17 H 3.956108 3.477316 3.844521 4.326013 5.438700 18 H 3.233784 2.788807 2.687001 3.814792 4.560110 19 H 3.459282 2.147840 2.438886 2.547643 4.724823 20 H 2.929669 2.157561 3.065366 2.464359 4.259168 11 12 13 14 15 11 H 0.000000 12 H 1.767011 0.000000 13 H 1.791100 1.763102 0.000000 14 H 2.359117 3.194091 3.605108 0.000000 15 H 4.542584 4.658440 5.346300 2.418558 0.000000 16 H 4.651330 5.128715 5.232881 2.621088 1.739057 17 H 5.953870 5.737822 5.996526 4.347636 2.647196 18 H 5.176933 4.554773 5.231111 3.882310 2.370386 19 H 5.590947 4.962151 4.889845 4.980511 4.291205 20 H 4.907012 4.857361 4.407422 4.125329 3.863526 16 17 18 19 20 16 H 0.000000 17 H 2.384685 0.000000 18 H 3.041180 1.754264 0.000000 19 H 3.973370 2.508268 2.475936 0.000000 20 H 2.911257 2.492679 3.061200 1.752401 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3751390 2.2136468 1.5931967 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.4329372044 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.065601 0.462821 -0.465196 2 H 2 1.4430 1.100 -1.171828 0.705475 0.738573 3 C 3 1.9255 1.100 1.603619 0.354356 0.530713 4 C 4 1.9255 1.100 1.404882 0.939694 -0.868567 5 C 5 1.9255 1.100 -0.048491 1.371199 -1.101723 6 C 6 1.9255 1.100 -0.747668 -0.623037 0.358208 7 C 7 1.9255 1.100 0.674287 -0.839595 0.773510 8 H 8 1.4430 1.100 0.989589 -1.700008 0.165894 9 H 9 1.4430 1.100 0.708907 -1.183276 1.809148 10 C 10 1.9255 1.100 -1.788871 -1.627641 0.718298 11 H 11 1.4430 1.100 -2.799517 -1.273690 0.523427 12 H 12 1.4430 1.100 -1.599268 -2.486213 0.063518 13 H 13 1.4430 1.100 -1.693185 -1.971273 1.747129 14 H 14 1.4430 1.100 -2.096140 0.548752 -0.799222 15 H 15 1.4430 1.100 -0.286962 1.386466 -2.168358 16 H 16 1.4430 1.100 -0.230729 2.389348 -0.748716 17 H 17 1.4430 1.100 2.062913 1.795893 -1.020271 18 H 18 1.4430 1.100 1.682632 0.189645 -1.614240 19 H 19 1.4430 1.100 2.635729 0.028877 0.665238 20 H 20 1.4430 1.100 1.414955 1.119962 1.289862 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 8.94D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000033 0.000224 -0.000210 Rot= 1.000000 0.000122 0.000085 0.000011 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5821347. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1370. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 972 602. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1370. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1367 138. Error on total polarization charges = 0.00944 SCF Done: E(RB3LYP) = -274.443331841 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.10390559D+03 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 -0.003017610 0.004881481 0.010062441 2 1 -0.001659689 0.004964320 -0.002966882 3 6 -0.000966839 0.000217982 0.000156365 4 6 -0.000415798 -0.000684662 -0.000155990 5 6 0.000590511 0.002072648 -0.001319979 6 6 0.004417695 -0.012067705 -0.008934619 7 6 -0.001862563 0.000717129 0.001181332 8 1 0.000113840 -0.000140740 0.000322289 9 1 -0.000417727 -0.000093637 0.000075767 10 6 0.001802583 0.001461749 0.002068676 11 1 0.000284992 0.000376707 -0.000001465 12 1 -0.000263887 -0.000264864 0.000409512 13 1 0.000365255 0.000248540 0.000207436 14 1 0.000243206 -0.001373693 -0.001064396 15 1 0.000391190 0.000010684 -0.000129545 16 1 0.000579474 0.000208827 -0.000062281 17 1 0.000187576 -0.000230896 -0.000055416 18 1 -0.000116637 -0.000209540 0.000094187 19 1 -0.000136375 -0.000108805 0.000106737 20 1 -0.000119196 0.000014476 0.000005830 ------------------------------------------------------------------- Cartesian Forces: Max 0.012067705 RMS 0.002718477 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.001779( 1) 3 C 1 -0.004817( 2) 2 -0.001296( 20) 4 C 3 0.002311( 3) 2 -0.008208( 21) 1 0.014982( 38) 0 5 C 1 0.003277( 4) 4 0.012863( 22) 3 -0.022867( 39) 0 6 C 1 0.000320( 5) 5 -0.000128( 23) 4 -0.021115( 40) 0 7 C 3 0.001207( 6) 4 0.002546( 24) 6 -0.007732( 41) 0 8 H 7 -0.000082( 7) 3 0.000253( 25) 6 0.000652( 42) 0 9 H 7 0.000105( 8) 3 0.000676( 26) 6 0.000593( 43) 0 10 C 6 -0.002461( 9) 1 0.009399( 27) 2 -0.004078( 44) 0 11 H 10 -0.000152( 10) 6 -0.000914( 28) 9 0.000251( 45) 0 12 H 10 -0.000137( 11) 6 0.001033( 29) 11 0.000376( 46) 0 13 H 10 0.000131( 12) 6 -0.000968( 30) 11 -0.000014( 47) 0 14 H 1 0.000801( 13) 5 0.000469( 31) 6 0.002798( 48) 0 15 H 5 0.000048( 14) 1 0.000592( 32) 4 -0.000554( 49) 0 16 H 5 0.000009( 15) 1 0.001143( 33) 4 0.000580( 50) 0 17 H 4 -0.000083( 16) 3 -0.000104( 34) 5 0.000547( 51) 0 18 H 4 0.000030( 17) 3 -0.000373( 35) 5 0.000349( 52) 0 19 H 3 -0.000087( 18) 4 0.000330( 36) 7 -0.000184( 53) 0 20 H 3 0.000027( 19) 4 -0.000060( 37) 7 0.000220( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022866710 RMS 0.005553132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 100 Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 4.63956 # OF POINTS ALONG THE PATH = 127 # 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 -1.066593 0.464470 -0.461845 2 1 0 -1.178462 0.724948 0.726870 3 6 0 1.603291 0.354425 0.530766 4 6 0 1.404748 0.939463 -0.868621 5 6 0 -0.048292 1.371865 -1.102184 6 6 0 -0.746216 -0.626979 0.355321 7 6 0 0.673672 -0.839372 0.773891 8 1 0 0.990031 -1.700554 0.167138 9 1 0 0.707291 -1.183689 1.809423 10 6 0 -1.788259 -1.627181 0.718954 11 1 0 -2.798378 -1.272207 0.523437 12 1 0 -1.600319 -2.487265 0.065088 13 1 0 -1.691724 -1.970349 1.747907 14 1 0 -2.095251 0.543320 -0.803536 15 1 0 -0.285425 1.386486 -2.168878 16 1 0 -0.228448 2.390158 -0.749022 17 1 0 2.063650 1.794986 -1.020487 18 1 0 1.682194 0.188818 -1.613868 19 1 0 2.635187 0.028461 0.665669 20 1 0 1.414453 1.120017 1.289879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.222050 0.000000 3 C 2.850555 2.813164 0.000000 4 C 2.549238 3.043778 1.529697 0.000000 5 C 1.506764 2.245267 2.535633 1.533900 0.000000 6 C 1.400593 1.467171 2.552277 2.928894 2.570369 7 C 2.501113 2.424811 1.532466 2.529144 2.988387 8 H 3.051663 3.301321 2.175144 2.866091 3.482679 9 H 3.319902 2.893247 2.191706 3.488000 3.947052 10 C 2.508005 2.429903 3.932530 4.393558 3.916416 11 H 2.643086 2.579562 4.692619 4.949301 4.146895 12 H 3.045530 3.306694 4.307571 4.652387 4.320208 13 H 3.346958 2.927555 4.212259 4.990127 4.689806 14 H 1.086788 1.793219 3.936401 3.522947 2.228389 15 H 2.091483 3.101694 3.452604 2.178803 1.092832 16 H 2.119724 2.419443 3.022802 2.187727 1.092748 17 H 3.446850 3.835300 2.166456 1.090475 2.155460 18 H 2.993153 3.734948 2.152465 1.093543 2.157777 19 H 3.894170 3.877209 1.090532 2.167475 3.482972 20 H 3.107067 2.682585 1.094552 2.166060 2.815140 6 7 8 9 10 6 C 0.000000 7 C 1.495458 0.000000 8 H 2.050008 1.099940 0.000000 9 H 2.130029 1.091793 1.744762 0.000000 10 C 1.489459 2.585492 2.833511 2.759271 0.000000 11 H 2.157765 3.507878 3.829161 3.735145 1.088381 12 H 2.067460 2.896375 2.709103 3.172866 1.096634 13 H 2.153584 2.796948 3.124649 2.525448 1.088957 14 H 2.128953 3.473765 3.936514 4.202898 2.668950 15 H 3.261587 3.812374 4.075975 4.839232 4.436246 16 H 3.254346 3.682790 4.365543 4.493732 4.552689 17 H 3.956528 3.477308 3.844725 4.326732 5.438207 18 H 3.231161 2.788490 2.687154 3.814857 4.558942 19 H 3.458295 2.147646 2.438148 2.548385 4.723438 20 H 2.931533 2.157360 3.065339 2.465171 4.257983 11 12 13 14 15 11 H 0.000000 12 H 1.766860 0.000000 13 H 1.792041 1.762792 0.000000 14 H 2.356137 3.191223 3.604334 0.000000 15 H 4.542262 4.661061 5.346702 2.418793 0.000000 16 H 4.651516 5.131671 5.233531 2.626544 1.739711 17 H 5.952368 5.739409 5.995380 4.348585 2.646475 18 H 5.174764 4.555787 5.229422 3.879613 2.369381 19 H 5.588881 4.962770 4.887600 4.980028 4.290555 20 H 4.904906 4.858131 4.405506 4.127103 3.863106 16 17 18 19 20 16 H 0.000000 17 H 2.383619 0.000000 18 H 3.040462 1.754248 0.000000 19 H 3.972325 2.508064 2.475924 0.000000 20 H 2.910240 2.492956 3.061137 1.752519 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3741858 2.2136459 1.5932618 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.4095851318 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.066593 0.464470 -0.461845 2 H 2 1.4430 1.100 -1.178462 0.724948 0.726870 3 C 3 1.9255 1.100 1.603291 0.354425 0.530766 4 C 4 1.9255 1.100 1.404748 0.939463 -0.868621 5 C 5 1.9255 1.100 -0.048292 1.371865 -1.102184 6 C 6 1.9255 1.100 -0.746216 -0.626979 0.355321 7 C 7 1.9255 1.100 0.673672 -0.839372 0.773891 8 H 8 1.4430 1.100 0.990031 -1.700554 0.167138 9 H 9 1.4430 1.100 0.707291 -1.183689 1.809423 10 C 10 1.9255 1.100 -1.788259 -1.627181 0.718954 11 H 11 1.4430 1.100 -2.798378 -1.272207 0.523437 12 H 12 1.4430 1.100 -1.600319 -2.487265 0.065088 13 H 13 1.4430 1.100 -1.691724 -1.970349 1.747907 14 H 14 1.4430 1.100 -2.095251 0.543320 -0.803536 15 H 15 1.4430 1.100 -0.285425 1.386486 -2.168878 16 H 16 1.4430 1.100 -0.228448 2.390158 -0.749022 17 H 17 1.4430 1.100 2.063650 1.794986 -1.020487 18 H 18 1.4430 1.100 1.682194 0.188818 -1.613868 19 H 19 1.4430 1.100 2.635187 0.028461 0.665669 20 H 20 1.4430 1.100 1.414453 1.120017 1.289879 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 8.85D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000037 0.000222 -0.000211 Rot= 1.000000 0.000122 0.000086 0.000010 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5838075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 405. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1228 119. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 405. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1391 362. Error on total polarization charges = 0.00944 SCF Done: E(RB3LYP) = -274.443892731 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.10704118D+03 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 -0.003131413 0.005290515 0.010299058 2 1 -0.001806951 0.005112878 -0.002907514 3 6 -0.001047851 0.000203380 0.000168162 4 6 -0.000402227 -0.000730796 -0.000180484 5 6 0.000636389 0.001976133 -0.001510288 6 6 0.004509301 -0.012120258 -0.008646876 7 6 -0.001908796 0.000628116 0.001110567 8 1 0.000129824 -0.000148411 0.000320195 9 1 -0.000418748 -0.000123435 0.000064124 10 6 0.001961743 0.001345202 0.001921121 11 1 0.000302246 0.000388509 0.000006425 12 1 -0.000287607 -0.000286957 0.000402639 13 1 0.000393885 0.000228255 0.000191453 14 1 0.000289181 -0.001433239 -0.001150520 15 1 0.000392848 0.000002461 -0.000147972 16 1 0.000585806 0.000210133 -0.000096092 17 1 0.000191318 -0.000236842 -0.000055999 18 1 -0.000109680 -0.000216176 0.000097107 19 1 -0.000142164 -0.000103786 0.000114248 20 1 -0.000137104 0.000014316 0.000000644 ------------------------------------------------------------------- Cartesian Forces: Max 0.012120258 RMS 0.002745442 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.001743( 1) 3 C 1 -0.005174( 2) 2 0.000525( 20) 4 C 3 0.002720( 3) 2 -0.008093( 21) 1 0.015364( 38) 0 5 C 1 0.003299( 4) 4 0.014260( 22) 3 -0.023171( 39) 0 6 C 1 0.000594( 5) 5 -0.001374( 23) 4 -0.022237( 40) 0 7 C 3 0.001311( 6) 4 0.002180( 24) 6 -0.007278( 41) 0 8 H 7 -0.000072( 7) 3 0.000235( 25) 6 0.000676( 42) 0 9 H 7 0.000090( 8) 3 0.000736( 26) 6 0.000509( 43) 0 10 C 6 -0.002485( 9) 1 0.009312( 27) 2 -0.003387( 44) 0 11 H 10 -0.000165( 10) 6 -0.000946( 28) 9 0.000140( 45) 0 12 H 10 -0.000121( 11) 6 0.001088( 29) 11 0.000357( 46) 0 13 H 10 0.000129( 12) 6 -0.000977( 30) 11 -0.000088( 47) 0 14 H 1 0.000834( 13) 5 0.000415( 31) 6 0.002991( 48) 0 15 H 5 0.000062( 14) 1 0.000580( 32) 4 -0.000580( 49) 0 16 H 5 -0.000013( 15) 1 0.001186( 33) 4 0.000546( 50) 0 17 H 4 -0.000086( 16) 3 -0.000108( 34) 5 0.000559( 51) 0 18 H 4 0.000034( 17) 3 -0.000390( 35) 5 0.000341( 52) 0 19 H 3 -0.000093( 18) 4 0.000342( 36) 7 -0.000174( 53) 0 20 H 3 0.000025( 19) 4 -0.000074( 37) 7 0.000254( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023170552 RMS 0.005722341 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 100 Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 4.70401 # OF POINTS ALONG THE PATH = 128 # 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 -1.067603 0.466221 -0.458477 2 1 0 -1.185568 0.744653 0.715608 3 6 0 1.602942 0.354487 0.530822 4 6 0 1.404621 0.939220 -0.868683 5 6 0 -0.048082 1.372489 -1.102698 6 6 0 -0.744761 -0.630864 0.352581 7 6 0 0.673055 -0.839183 0.774240 8 1 0 0.990528 -1.701123 0.168350 9 1 0 0.705699 -1.184212 1.809648 10 6 0 -1.787606 -1.626768 0.719550 11 1 0 -2.797193 -1.270705 0.523479 12 1 0 -1.601445 -2.488386 0.066601 13 1 0 -1.690177 -1.969519 1.748609 14 1 0 -2.094211 0.537750 -0.808116 15 1 0 -0.283911 1.386467 -2.169459 16 1 0 -0.226181 2.390959 -0.749458 17 1 0 2.064390 1.794070 -1.020701 18 1 0 1.681789 0.187977 -1.613491 19 1 0 2.634632 0.028073 0.666121 20 1 0 1.413891 1.120071 1.289877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.212400 0.000000 3 C 2.850089 2.821731 0.000000 4 C 2.550273 3.042518 1.529659 0.000000 5 C 1.508564 2.234791 2.535861 1.533894 0.000000 6 C 1.402012 1.489344 2.552332 2.928565 2.572279 7 C 2.500712 2.442632 1.532577 2.529249 2.989051 8 H 3.053882 3.319143 2.175309 2.866761 3.484446 9 H 3.318572 2.914504 2.192723 3.488683 3.947995 10 C 2.507340 2.446651 3.931515 4.392846 3.916896 11 H 2.640574 2.587646 4.690681 4.947436 4.145906 12 H 3.048016 3.323658 4.308773 4.653995 4.322795 13 H 3.345393 2.947618 4.210540 4.988863 4.689930 14 H 1.086871 1.786106 3.936405 3.522311 2.229398 15 H 2.094871 3.090069 3.452059 2.177887 1.092607 16 H 2.120679 2.403574 3.021924 2.186614 1.092602 17 H 3.447993 3.831224 2.166231 1.090492 2.155688 18 H 2.995102 3.735817 2.152213 1.093585 2.157876 19 H 3.894000 3.887141 1.090521 2.167657 3.483264 20 H 3.105169 2.688478 1.094543 2.166143 2.815226 6 7 8 9 10 6 C 0.000000 7 C 1.493786 0.000000 8 H 2.047102 1.100379 0.000000 9 H 2.129102 1.091870 1.744185 0.000000 10 C 1.487958 2.584208 2.833263 2.756944 0.000000 11 H 2.156636 3.505953 3.828604 3.732555 1.088343 12 H 2.065449 2.897235 2.710804 3.172065 1.096989 13 H 2.152836 2.794981 3.123369 2.522034 1.089005 14 H 2.129293 3.472399 3.934673 4.202063 2.667004 15 H 3.262314 3.812436 4.077102 4.839526 4.437010 16 H 3.258041 3.682947 4.366680 4.494360 4.553918 17 H 3.956961 3.477305 3.844918 4.327479 5.437691 18 H 3.228635 2.788165 2.687285 3.814909 4.557750 19 H 3.457283 2.147465 2.437411 2.549131 4.722027 20 H 2.933271 2.157173 3.065322 2.466053 4.256757 11 12 13 14 15 11 H 0.000000 12 H 1.766720 0.000000 13 H 1.792977 1.762455 0.000000 14 H 2.353261 3.188330 3.603676 0.000000 15 H 4.541923 4.663727 5.347100 2.418835 0.000000 16 H 4.651694 5.134717 5.234252 2.631988 1.740327 17 H 5.950826 5.741080 5.994202 4.349425 2.645809 18 H 5.172589 4.556891 5.227682 3.876744 2.368429 19 H 5.586760 4.963500 4.885297 4.979468 4.289947 20 H 4.902693 4.858973 4.403549 4.128856 3.862707 16 17 18 19 20 16 H 0.000000 17 H 2.382554 0.000000 18 H 3.039742 1.754229 0.000000 19 H 3.971316 2.507846 2.475906 0.000000 20 H 2.909275 2.493230 3.061065 1.752638 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3730102 2.2136255 1.5933183 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.3814549971 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.067603 0.466221 -0.458477 2 H 2 1.4430 1.100 -1.185568 0.744653 0.715608 3 C 3 1.9255 1.100 1.602942 0.354487 0.530822 4 C 4 1.9255 1.100 1.404621 0.939220 -0.868683 5 C 5 1.9255 1.100 -0.048082 1.372489 -1.102698 6 C 6 1.9255 1.100 -0.744761 -0.630864 0.352581 7 C 7 1.9255 1.100 0.673055 -0.839183 0.774240 8 H 8 1.4430 1.100 0.990528 -1.701123 0.168350 9 H 9 1.4430 1.100 0.705699 -1.184212 1.809648 10 C 10 1.9255 1.100 -1.787606 -1.626768 0.719550 11 H 11 1.4430 1.100 -2.797193 -1.270705 0.523479 12 H 12 1.4430 1.100 -1.601445 -2.488386 0.066601 13 H 13 1.4430 1.100 -1.690177 -1.969519 1.748609 14 H 14 1.4430 1.100 -2.094211 0.537750 -0.808116 15 H 15 1.4430 1.100 -0.283911 1.386467 -2.169459 16 H 16 1.4430 1.100 -0.226181 2.390959 -0.749458 17 H 17 1.4430 1.100 2.064390 1.794070 -1.020701 18 H 18 1.4430 1.100 1.681789 0.187977 -1.613491 19 H 19 1.4430 1.100 2.634632 0.028073 0.666121 20 H 20 1.4430 1.100 1.413891 1.120071 1.289877 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 8.77D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000042 0.000218 -0.000215 Rot= 1.000000 0.000122 0.000087 0.000008 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5838075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 407. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1383 188. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1380. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1370 138. Error on total polarization charges = 0.00944 SCF Done: E(RB3LYP) = -274.444462219 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.10970203D+03 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 -0.003236931 0.005680085 0.010498780 2 1 -0.001955578 0.005219204 -0.002855731 3 6 -0.001126666 0.000184907 0.000180669 4 6 -0.000385116 -0.000779728 -0.000205916 5 6 0.000681206 0.001873699 -0.001687896 6 6 0.004570536 -0.012056758 -0.008289201 7 6 -0.001933550 0.000523353 0.001024214 8 1 0.000146934 -0.000155912 0.000317025 9 1 -0.000417418 -0.000153245 0.000051578 10 6 0.002114370 0.001207292 0.001753414 11 1 0.000318029 0.000396677 0.000015314 12 1 -0.000311488 -0.000308601 0.000394233 13 1 0.000421115 0.000206445 0.000174046 14 1 0.000338951 -0.001488457 -0.001232729 15 1 0.000390700 -0.000010376 -0.000164597 16 1 0.000591045 0.000211408 -0.000134077 17 1 0.000194349 -0.000242256 -0.000056551 18 1 -0.000102116 -0.000222547 0.000099644 19 1 -0.000147270 -0.000097928 0.000121231 20 1 -0.000151100 0.000012738 -0.000003450 ------------------------------------------------------------------- Cartesian Forces: Max 0.012056758 RMS 0.002756984 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.001721( 1) 3 C 1 -0.005504( 2) 2 0.002454( 20) 4 C 3 0.003129( 3) 2 -0.007927( 21) 1 0.015599( 38) 0 5 C 1 0.003306( 4) 4 0.015650( 22) 3 -0.023282( 39) 0 6 C 1 0.000861( 5) 5 -0.002714( 23) 4 -0.023220( 40) 0 7 C 3 0.001409( 6) 4 0.001798( 24) 6 -0.006730( 41) 0 8 H 7 -0.000062( 7) 3 0.000215( 25) 6 0.000699( 42) 0 9 H 7 0.000074( 8) 3 0.000793( 26) 6 0.000420( 43) 0 10 C 6 -0.002486( 9) 1 0.009172( 27) 2 -0.002635( 44) 0 11 H 10 -0.000178( 10) 6 -0.000969( 28) 9 0.000025( 45) 0 12 H 10 -0.000103( 11) 6 0.001142( 29) 11 0.000336( 46) 0 13 H 10 0.000126( 12) 6 -0.000982( 30) 11 -0.000163( 47) 0 14 H 1 0.000861( 13) 5 0.000357( 31) 6 0.003179( 48) 0 15 H 5 0.000073( 14) 1 0.000556( 32) 4 -0.000606( 49) 0 16 H 5 -0.000037( 15) 1 0.001231( 33) 4 0.000505( 50) 0 17 H 4 -0.000089( 16) 3 -0.000110( 34) 5 0.000569( 51) 0 18 H 4 0.000038( 17) 3 -0.000407( 35) 5 0.000331( 52) 0 19 H 3 -0.000100( 18) 4 0.000353( 36) 7 -0.000161( 53) 0 20 H 3 0.000022( 19) 4 -0.000083( 37) 7 0.000280( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023282172 RMS 0.005880340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 100 Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 4.76847 # OF POINTS ALONG THE PATH = 129 # 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 -1.068633 0.468075 -0.455090 2 1 0 -1.193175 0.764518 0.704704 3 6 0 1.602573 0.354542 0.530881 4 6 0 1.404502 0.938964 -0.868752 5 6 0 -0.047860 1.373072 -1.103261 6 6 0 -0.743306 -0.634674 0.349993 7 6 0 0.672438 -0.839031 0.774557 8 1 0 0.991085 -1.701715 0.169533 9 1 0 0.704134 -1.184842 1.809820 10 6 0 -1.786912 -1.626406 0.720084 11 1 0 -2.795964 -1.269193 0.523556 12 1 0 -1.602646 -2.489580 0.068061 13 1 0 -1.688545 -1.968783 1.749235 14 1 0 -2.093008 0.532037 -0.812960 15 1 0 -0.282428 1.386393 -2.170095 16 1 0 -0.223921 2.391760 -0.750039 17 1 0 2.065132 1.793145 -1.020915 18 1 0 1.681418 0.187122 -1.613109 19 1 0 2.634065 0.027711 0.666593 20 1 0 1.413286 1.120120 1.289864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.203541 0.000000 3 C 2.849626 2.830989 0.000000 4 C 2.551323 3.042058 1.529625 0.000000 5 C 1.510339 2.225045 2.536089 1.533883 0.000000 6 C 1.403585 1.511933 2.552335 2.928268 2.574225 7 C 2.500377 2.461048 1.532692 2.529357 2.989720 8 H 3.056237 3.337620 2.175473 2.867427 3.486220 9 H 3.317327 2.936165 2.193760 3.489386 3.948982 10 C 2.506752 2.463590 3.930466 4.392112 3.917366 11 H 2.638090 2.595713 4.688678 4.945543 4.144898 12 H 3.050669 3.340977 4.310065 4.655692 4.325441 13 H 3.343893 2.967721 4.208763 4.987563 4.690051 14 H 1.086971 1.779621 3.936334 3.521544 2.230302 15 H 2.098254 3.079068 3.451553 2.177021 1.092399 16 H 2.121579 2.388231 3.021108 2.185514 1.092469 17 H 3.449123 3.827845 2.166012 1.090509 2.155916 18 H 2.997119 3.737503 2.151962 1.093626 2.157967 19 H 3.893850 3.897705 1.090510 2.167831 3.483547 20 H 3.103216 2.694903 1.094529 2.166221 2.815311 6 7 8 9 10 6 C 0.000000 7 C 1.492095 0.000000 8 H 2.044322 1.100825 0.000000 9 H 2.128112 1.091953 1.743572 0.000000 10 C 1.486477 2.582892 2.833028 2.754599 0.000000 11 H 2.155492 3.503977 3.828074 3.729917 1.088306 12 H 2.063644 2.898182 2.712650 3.171325 1.097341 13 H 2.152023 2.792952 3.122051 2.518560 1.089059 14 H 2.129641 3.470983 3.932756 4.201268 2.665106 15 H 3.263122 3.812513 4.078248 4.839864 4.437743 16 H 3.261769 3.683186 4.367882 4.495136 4.555201 17 H 3.957400 3.477306 3.845099 4.328254 5.437154 18 H 3.226206 2.787827 2.687393 3.814947 4.556532 19 H 3.456244 2.147295 2.436671 2.549880 4.720593 20 H 2.934885 2.157004 3.065314 2.467002 4.255505 11 12 13 14 15 11 H 0.000000 12 H 1.766586 0.000000 13 H 1.793905 1.762088 0.000000 14 H 2.350500 3.185407 3.603129 0.000000 15 H 4.541559 4.666421 5.347478 2.418665 0.000000 16 H 4.651884 5.137864 5.235058 2.637426 1.740904 17 H 5.949249 5.742838 5.992989 4.350145 2.645204 18 H 5.170410 4.558086 5.225891 3.873693 2.367525 19 H 5.584589 4.964344 4.882936 4.978819 4.289376 20 H 4.900391 4.859895 4.401557 4.130594 3.862340 16 17 18 19 20 16 H 0.000000 17 H 2.381487 0.000000 18 H 3.039019 1.754206 0.000000 19 H 3.970347 2.507613 2.475882 0.000000 20 H 2.908388 2.493504 3.060985 1.752747 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3716177 2.2135882 1.5933657 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.3489629187 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.068633 0.468075 -0.455090 2 H 2 1.4430 1.100 -1.193175 0.764518 0.704704 3 C 3 1.9255 1.100 1.602573 0.354542 0.530881 4 C 4 1.9255 1.100 1.404502 0.938964 -0.868752 5 C 5 1.9255 1.100 -0.047860 1.373072 -1.103261 6 C 6 1.9255 1.100 -0.743306 -0.634674 0.349993 7 C 7 1.9255 1.100 0.672438 -0.839031 0.774557 8 H 8 1.4430 1.100 0.991085 -1.701715 0.169533 9 H 9 1.4430 1.100 0.704134 -1.184842 1.809820 10 C 10 1.9255 1.100 -1.786912 -1.626406 0.720084 11 H 11 1.4430 1.100 -2.795964 -1.269193 0.523556 12 H 12 1.4430 1.100 -1.602646 -2.489580 0.068061 13 H 13 1.4430 1.100 -1.688545 -1.968783 1.749235 14 H 14 1.4430 1.100 -2.093008 0.532037 -0.812960 15 H 15 1.4430 1.100 -0.282428 1.386393 -2.170095 16 H 16 1.4430 1.100 -0.223921 2.391760 -0.750039 17 H 17 1.4430 1.100 2.065132 1.793145 -1.020915 18 H 18 1.4430 1.100 1.681418 0.187122 -1.613109 19 H 19 1.4430 1.100 2.634065 0.027711 0.666593 20 H 20 1.4430 1.100 1.413286 1.120120 1.289864 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 8.70D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000046 0.000212 -0.000219 Rot= 1.000000 0.000122 0.000088 0.000007 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5854827. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1378. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1233 637. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1378. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1393 362. Error on total polarization charges = 0.00945 SCF Done: E(RB3LYP) = -274.445037330 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.11188162D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=653394286. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 1.27D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 7.12D-03 1.32D-02. 57 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 6.20D-05 1.58D-03. 57 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 1.70D-07 6.57D-05. 57 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 2.36D-10 1.80D-06. 31 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 2.74D-13 6.10D-08. 3 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 3.64D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 319 with 63 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 -0.003339743 0.006054944 0.010647611 2 1 -0.002097494 0.005273097 -0.002804666 3 6 -0.001200070 0.000161548 0.000193867 4 6 -0.000364793 -0.000831109 -0.000231510 5 6 0.000724242 0.001764322 -0.001848421 6 6 0.004596223 -0.011870990 -0.007864594 7 6 -0.001935203 0.000405271 0.000924040 8 1 0.000164603 -0.000163195 0.000312663 9 1 -0.000413699 -0.000182479 0.000038359 10 6 0.002259149 0.001046099 0.001567412 11 1 0.000331641 0.000399880 0.000024987 12 1 -0.000334327 -0.000329504 0.000384166 13 1 0.000446545 0.000183402 0.000155372 14 1 0.000391581 -0.001538812 -0.001309467 15 1 0.000384674 -0.000028033 -0.000179242 16 1 0.000595790 0.000214072 -0.000176989 17 1 0.000196666 -0.000247147 -0.000057110 18 1 -0.000094102 -0.000228649 0.000101860 19 1 -0.000151469 -0.000091855 0.000127001 20 1 -0.000160216 0.000009138 -0.000005337 ------------------------------------------------------------------- Cartesian Forces: Max 0.011870990 RMS 0.002751847 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.001706( 1) 3 C 1 -0.005799( 2) 2 0.004485( 20) 4 C 3 0.003538( 3) 2 -0.007713( 21) 1 0.015674( 38) 0 5 C 1 0.003297( 4) 4 0.017025( 22) 3 -0.023191( 39) 0 6 C 1 0.001116( 5) 5 -0.004149( 23) 4 -0.024057( 40) 0 7 C 3 0.001498( 6) 4 0.001409( 24) 6 -0.006098( 41) 0 8 H 7 -0.000050( 7) 3 0.000192( 25) 6 0.000721( 42) 0 9 H 7 0.000057( 8) 3 0.000847( 26) 6 0.000327( 43) 0 10 C 6 -0.002461( 9) 1 0.008985( 27) 2 -0.001819( 44) 0 11 H 10 -0.000190( 10) 6 -0.000982( 28) 9 -0.000092( 45) 0 12 H 10 -0.000085( 11) 6 0.001192( 29) 11 0.000314( 46) 0 13 H 10 0.000122( 12) 6 -0.000982( 30) 11 -0.000238( 47) 0 14 H 1 0.000881( 13) 5 0.000298( 31) 6 0.003360( 48) 0 15 H 5 0.000082( 14) 1 0.000521( 32) 4 -0.000632( 49) 0 16 H 5 -0.000063( 15) 1 0.001281( 33) 4 0.000456( 50) 0 17 H 4 -0.000092( 16) 3 -0.000113( 34) 5 0.000578( 51) 0 18 H 4 0.000042( 17) 3 -0.000423( 35) 5 0.000321( 52) 0 19 H 3 -0.000106( 18) 4 0.000361( 36) 7 -0.000149( 53) 0 20 H 3 0.000019( 19) 4 -0.000084( 37) 7 0.000299( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024056710 RMS 0.006027927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 100 Point Number: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 4.83292 # OF POINTS ALONG THE PATH = 130 # 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 -1.069695 0.470047 -0.451683 2 1 0 -1.201318 0.784441 0.694123 3 6 0 1.602182 0.354589 0.530944 4 6 0 1.404390 0.938692 -0.868829 5 6 0 -0.047624 1.373616 -1.103871 6 6 0 -0.741850 -0.638396 0.347564 7 6 0 0.671827 -0.838920 0.774836 8 1 0 0.991723 -1.702338 0.170699 9 1 0 0.702587 -1.185580 1.809941 10 6 0 -1.786175 -1.626100 0.720553 11 1 0 -2.794692 -1.267684 0.523670 12 1 0 -1.603936 -2.490858 0.069480 13 1 0 -1.686821 -1.968137 1.749786 14 1 0 -2.091582 0.526154 -0.818080 15 1 0 -0.280985 1.386242 -2.170786 16 1 0 -0.221657 2.392572 -0.750792 17 1 0 2.065879 1.792204 -1.021131 18 1 0 1.681079 0.186247 -1.612721 19 1 0 2.633486 0.027375 0.667081 20 1 0 1.412662 1.120152 1.289848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.195424 0.000000 3 C 2.849178 2.840952 0.000000 4 C 2.552398 3.042420 1.529596 0.000000 5 C 1.512090 2.216059 2.536316 1.533867 0.000000 6 C 1.405319 1.534822 2.552280 2.927996 2.576199 7 C 2.500128 2.480017 1.532810 2.529464 2.990395 8 H 3.058768 3.356706 2.175635 2.868092 3.488017 9 H 3.316176 2.958190 2.194817 3.490109 3.950012 10 C 2.506254 2.480618 3.929382 4.391354 3.917828 11 H 2.635647 2.603673 4.686611 4.943626 4.143879 12 H 3.053519 3.358551 4.311463 4.657495 4.328165 13 H 3.342461 2.987779 4.206919 4.986219 4.690164 14 H 1.087036 1.773708 3.936140 3.520594 2.231061 15 H 2.101617 3.068694 3.451083 2.176209 1.092211 16 H 2.122437 2.373521 3.020366 2.184428 1.092348 17 H 3.450246 3.825213 2.165800 1.090526 2.156144 18 H 2.999219 3.739997 2.151712 1.093667 2.158052 19 H 3.893731 3.908913 1.090500 2.167994 3.483818 20 H 3.101236 2.701940 1.094504 2.166306 2.815417 6 7 8 9 10 6 C 0.000000 7 C 1.490387 0.000000 8 H 2.041698 1.101275 0.000000 9 H 2.127053 1.092044 1.742915 0.000000 10 C 1.485024 2.581544 2.832820 2.752229 0.000000 11 H 2.154340 3.501953 3.827591 3.727224 1.088271 12 H 2.062072 2.899228 2.714674 3.170647 1.097685 13 H 2.151141 2.790856 3.120699 2.515012 1.089120 14 H 2.129948 3.469472 3.930729 4.200465 2.663243 15 H 3.263992 3.812596 4.079420 4.840235 4.438428 16 H 3.265540 3.683530 4.369180 4.496082 4.556567 17 H 3.957837 3.477311 3.845269 4.329056 5.436596 18 H 3.223870 2.787469 2.687480 3.814966 4.555284 19 H 3.455175 2.147134 2.435916 2.550638 4.719135 20 H 2.936377 2.156858 3.065312 2.468015 4.254240 11 12 13 14 15 11 H 0.000000 12 H 1.766450 0.000000 13 H 1.794819 1.761685 0.000000 14 H 2.347874 3.182440 3.602673 0.000000 15 H 4.541161 4.669143 5.347814 2.418228 0.000000 16 H 4.652122 5.141151 5.235970 2.642852 1.741437 17 H 5.947644 5.744701 5.991736 4.350700 2.644671 18 H 5.168231 4.559387 5.224038 3.870396 2.366670 19 H 5.582371 4.965316 4.880509 4.978027 4.288841 20 H 4.898022 4.860921 4.399530 4.132302 3.862025 16 17 18 19 20 16 H 0.000000 17 H 2.380408 0.000000 18 H 3.038289 1.754180 0.000000 19 H 3.969429 2.507361 2.475846 0.000000 20 H 2.907622 2.493786 3.060904 1.752829 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3699985 2.2135356 1.5934021 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.3123194468 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.069695 0.470047 -0.451683 2 H 2 1.4430 1.100 -1.201318 0.784441 0.694123 3 C 3 1.9255 1.100 1.602182 0.354589 0.530944 4 C 4 1.9255 1.100 1.404390 0.938692 -0.868829 5 C 5 1.9255 1.100 -0.047624 1.373616 -1.103871 6 C 6 1.9255 1.100 -0.741850 -0.638396 0.347564 7 C 7 1.9255 1.100 0.671827 -0.838920 0.774836 8 H 8 1.4430 1.100 0.991723 -1.702338 0.170699 9 H 9 1.4430 1.100 0.702587 -1.185580 1.809941 10 C 10 1.9255 1.100 -1.786175 -1.626100 0.720553 11 H 11 1.4430 1.100 -2.794692 -1.267684 0.523670 12 H 12 1.4430 1.100 -1.603936 -2.490858 0.069480 13 H 13 1.4430 1.100 -1.686821 -1.968137 1.749786 14 H 14 1.4430 1.100 -2.091582 0.526154 -0.818080 15 H 15 1.4430 1.100 -0.280985 1.386242 -2.170786 16 H 16 1.4430 1.100 -0.221657 2.392572 -0.750792 17 H 17 1.4430 1.100 2.065879 1.792204 -1.021131 18 H 18 1.4430 1.100 1.681079 0.186247 -1.612721 19 H 19 1.4430 1.100 2.633486 0.027375 0.667081 20 H 20 1.4430 1.100 1.412662 1.120152 1.289848 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 8.62D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000049 0.000204 -0.000224 Rot= 1.000000 0.000123 0.000090 0.000005 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5796300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1369. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 997 457. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1369. Iteration 1 A^-1*A deviation from orthogonality is 1.26D-15 for 1099 720. Error on total polarization charges = 0.00945 SCF Done: E(RB3LYP) = -274.445614228 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.11360039D+03 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 -0.003406472 0.006400234 0.010752537 2 1 -0.002225374 0.005261237 -0.002759662 3 6 -0.001263609 0.000130784 0.000207153 4 6 -0.000342075 -0.000884908 -0.000255608 5 6 0.000762681 0.001653070 -0.001987109 6 6 0.004576968 -0.011547119 -0.007387865 7 6 -0.001910523 0.000276909 0.000814907 8 1 0.000180363 -0.000169442 0.000306470 9 1 -0.000406825 -0.000209865 0.000024601 10 6 0.002393964 0.000860025 0.001366750 11 1 0.000342555 0.000399924 0.000036717 12 1 -0.000353348 -0.000349751 0.000370836 13 1 0.000469009 0.000159373 0.000135817 14 1 0.000414826 -0.001579057 -0.001386722 15 1 0.000375278 -0.000051243 -0.000189737 16 1 0.000600966 0.000217696 -0.000222590 17 1 0.000198184 -0.000251375 -0.000057722 18 1 -0.000085735 -0.000234623 0.000103759 19 1 -0.000154653 -0.000086354 0.000130689 20 1 -0.000166179 0.000004485 -0.000003222 ------------------------------------------------------------------- Cartesian Forces: Max 0.011547119 RMS 0.002728510 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.001702( 1) 3 C 1 -0.006053( 2) 2 0.006603( 20) 4 C 3 0.003940( 3) 2 -0.007453( 21) 1 0.015572( 38) 0 5 C 1 0.003272( 4) 4 0.018356( 22) 3 -0.022900( 39) 0 6 C 1 0.001340( 5) 5 -0.005674( 23) 4 -0.024744( 40) 0 7 C 3 0.001574( 6) 4 0.001022( 24) 6 -0.005393( 41) 0 8 H 7 -0.000039( 7) 3 0.000170( 25) 6 0.000738( 42) 0 9 H 7 0.000039( 8) 3 0.000894( 26) 6 0.000232( 43) 0 10 C 6 -0.002409( 9) 1 0.008754( 27) 2 -0.000943( 44) 0 11 H 10 -0.000201( 10) 6 -0.000985( 28) 9 -0.000209( 45) 0 12 H 10 -0.000064( 11) 6 0.001233( 29) 11 0.000293( 46) 0 13 H 10 0.000118( 12) 6 -0.000975( 30) 11 -0.000311( 47) 0 14 H 1 0.000920( 13) 5 0.000241( 31) 6 0.003498( 48) 0 15 H 5 0.000085( 14) 1 0.000473( 32) 4 -0.000658( 49) 0 16 H 5 -0.000091( 15) 1 0.001336( 33) 4 0.000404( 50) 0 17 H 4 -0.000094( 16) 3 -0.000114( 34) 5 0.000585( 51) 0 18 H 4 0.000047( 17) 3 -0.000439( 35) 5 0.000310( 52) 0 19 H 3 -0.000110( 18) 4 0.000366( 36) 7 -0.000138( 53) 0 20 H 3 0.000018( 19) 4 -0.000077( 37) 7 0.000312( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024744102 RMS 0.006165621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 100 Point Number: 76 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 4.89737 # OF POINTS ALONG THE PATH = 131 # 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 -1.070781 0.472123 -0.448242 2 1 0 -1.209936 0.804326 0.683703 3 6 0 1.601772 0.354626 0.531013 4 6 0 1.404285 0.938401 -0.868913 5 6 0 -0.047377 1.374126 -1.104523 6 6 0 -0.740401 -0.642014 0.345279 7 6 0 0.671224 -0.838848 0.775084 8 1 0 0.992406 -1.702984 0.171834 9 1 0 0.701072 -1.186418 1.810012 10 6 0 -1.785395 -1.625853 0.720959 11 1 0 -2.793381 -1.266178 0.523831 12 1 0 -1.605285 -2.492204 0.070842 13 1 0 -1.685015 -1.967583 1.750265 14 1 0 -2.090045 0.520118 -0.823470 15 1 0 -0.279578 1.385993 -2.171517 16 1 0 -0.219367 2.393403 -0.751720 17 1 0 2.066632 1.791245 -1.021350 18 1 0 1.680772 0.185347 -1.612324 19 1 0 2.632896 0.027057 0.667583 20 1 0 1.412015 1.120164 1.289841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.187865 0.000000 3 C 2.848734 2.851534 0.000000 4 C 2.553494 3.043476 1.529571 0.000000 5 C 1.513826 2.207707 2.536543 1.533848 0.000000 6 C 1.407171 1.557849 2.552168 2.927738 2.578183 7 C 2.499951 2.499427 1.532928 2.529569 2.991080 8 H 3.061426 3.376229 2.175797 2.868748 3.489820 9 H 3.315107 2.980534 2.195886 3.490846 3.951085 10 C 2.505835 2.497661 3.928266 4.390575 3.918286 11 H 2.633242 2.611483 4.684487 4.941690 4.142859 12 H 3.056530 3.376242 4.312935 4.659367 4.330943 13 H 3.341090 3.007778 4.205020 4.984838 4.690276 14 H 1.087197 1.768315 3.935927 3.519569 2.231774 15 H 2.104955 3.058788 3.450632 2.175433 1.092032 16 H 2.123280 2.359413 3.019695 2.183348 1.092234 17 H 3.451361 3.823233 2.165595 1.090542 2.156371 18 H 3.001395 3.743136 2.151462 1.093707 2.158137 19 H 3.893633 3.920684 1.090490 2.168145 3.484080 20 H 3.099221 2.709573 1.094475 2.166407 2.815546 6 7 8 9 10 6 C 0.000000 7 C 1.488677 0.000000 8 H 2.039206 1.101726 0.000000 9 H 2.125950 1.092141 1.742223 0.000000 10 C 1.483606 2.580171 2.832608 2.749846 0.000000 11 H 2.153180 3.499889 3.827125 3.724489 1.088238 12 H 2.060714 2.900351 2.716812 3.170027 1.098023 13 H 2.150212 2.788706 3.119301 2.511414 1.089185 14 H 2.130273 3.467963 3.928654 4.199741 2.661441 15 H 3.264879 3.812663 4.080566 4.840614 4.439045 16 H 3.269348 3.683982 4.370552 4.497198 4.558031 17 H 3.958264 3.477316 3.845424 4.329878 5.436020 18 H 3.221616 2.787091 2.687537 3.814961 4.554005 19 H 3.454080 2.146976 2.435162 2.551394 4.717653 20 H 2.937748 2.156727 3.065318 2.469076 4.252960 11 12 13 14 15 11 H 0.000000 12 H 1.766326 0.000000 13 H 1.795712 1.761262 0.000000 14 H 2.345369 3.179445 3.602335 0.000000 15 H 4.540718 4.671840 5.348093 2.417594 0.000000 16 H 4.652430 5.144563 5.237007 2.648354 1.741931 17 H 5.946019 5.746633 5.990450 4.351193 2.644203 18 H 5.166055 4.560756 5.222129 3.866965 2.365845 19 H 5.580107 4.966382 4.878026 4.977200 4.288321 20 H 4.895585 4.862022 4.397473 4.134074 3.861755 16 17 18 19 20 16 H 0.000000 17 H 2.379303 0.000000 18 H 3.037545 1.754151 0.000000 19 H 3.968553 2.507092 2.475797 0.000000 20 H 2.906977 2.494089 3.060829 1.752894 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3681754 2.2134729 1.5934287 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.2722309307 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.070781 0.472123 -0.448242 2 H 2 1.4430 1.100 -1.209936 0.804326 0.683703 3 C 3 1.9255 1.100 1.601772 0.354626 0.531013 4 C 4 1.9255 1.100 1.404285 0.938401 -0.868913 5 C 5 1.9255 1.100 -0.047377 1.374126 -1.104523 6 C 6 1.9255 1.100 -0.740401 -0.642014 0.345279 7 C 7 1.9255 1.100 0.671224 -0.838848 0.775084 8 H 8 1.4430 1.100 0.992406 -1.702984 0.171834 9 H 9 1.4430 1.100 0.701072 -1.186418 1.810012 10 C 10 1.9255 1.100 -1.785395 -1.625853 0.720959 11 H 11 1.4430 1.100 -2.793381 -1.266178 0.523831 12 H 12 1.4430 1.100 -1.605285 -2.492204 0.070842 13 H 13 1.4430 1.100 -1.685015 -1.967583 1.750265 14 H 14 1.4430 1.100 -2.090045 0.520118 -0.823470 15 H 15 1.4430 1.100 -0.279578 1.385993 -2.171517 16 H 16 1.4430 1.100 -0.219367 2.393403 -0.751720 17 H 17 1.4430 1.100 2.066632 1.791245 -1.021350 18 H 18 1.4430 1.100 1.680772 0.185347 -1.612324 19 H 19 1.4430 1.100 2.632896 0.027057 0.667583 20 H 20 1.4430 1.100 1.412015 1.120164 1.289841 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 8.56D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000053 0.000193 -0.000232 Rot= 1.000000 0.000124 0.000092 0.000003 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5779632. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 413. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 1302 69. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 413. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1233 406. Error on total polarization charges = 0.00945 SCF Done: E(RB3LYP) = -274.446188658 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.11492147D+03 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 -0.003512155 0.006713832 0.010729710 2 1 -0.002348601 0.005204972 -0.002683280 3 6 -0.001318252 0.000095582 0.000223792 4 6 -0.000316235 -0.000940814 -0.000277898 5 6 0.000801353 0.001535274 -0.002095889 6 6 0.004520229 -0.011100985 -0.006844088 7 6 -0.001863309 0.000140453 0.000690735 8 1 0.000198142 -0.000176315 0.000299522 9 1 -0.000398803 -0.000235975 0.000011119 10 6 0.002519343 0.000647722 0.001147094 11 1 0.000351626 0.000397687 0.000050502 12 1 -0.000371286 -0.000367607 0.000357495 13 1 0.000490387 0.000134676 0.000115405 14 1 0.000486975 -0.001612821 -0.001434623 15 1 0.000360426 -0.000078525 -0.000201096 16 1 0.000603936 0.000222456 -0.000268764 17 1 0.000198636 -0.000255354 -0.000058401 18 1 -0.000077467 -0.000240079 0.000105584 19 1 -0.000156441 -0.000081040 0.000132704 20 1 -0.000168505 -0.000003139 0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.011100985 RMS 0.002684228 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.001673( 1) 3 C 1 -0.006265( 2) 2 0.008742( 20) 4 C 3 0.004329( 3) 2 -0.007154( 21) 1 0.015325( 38) 0 5 C 1 0.003228( 4) 4 0.019664( 22) 3 -0.022399( 39) 0 6 C 1 0.001552( 5) 5 -0.007284( 23) 4 -0.025234( 40) 0 7 C 3 0.001638( 6) 4 0.000630( 24) 6 -0.004616( 41) 0 8 H 7 -0.000026( 7) 3 0.000144( 25) 6 0.000757( 42) 0 9 H 7 0.000020( 8) 3 0.000938( 26) 6 0.000135( 43) 0 10 C 6 -0.002331( 9) 1 0.008481( 27) 2 -0.000014( 44) 0 11 H 10 -0.000211( 10) 6 -0.000982( 28) 9 -0.000330( 45) 0 12 H 10 -0.000045( 11) 6 0.001270( 29) 11 0.000270( 46) 0 13 H 10 0.000113( 12) 6 -0.000966( 30) 11 -0.000385( 47) 0 14 H 1 0.000904( 13) 5 0.000183( 31) 6 0.003656( 48) 0 15 H 5 0.000089( 14) 1 0.000411( 32) 4 -0.000683( 49) 0 16 H 5 -0.000118( 15) 1 0.001389( 33) 4 0.000347( 50) 0 17 H 4 -0.000097( 16) 3 -0.000114( 34) 5 0.000590( 51) 0 18 H 4 0.000051( 17) 3 -0.000453( 35) 5 0.000298( 52) 0 19 H 3 -0.000114( 18) 4 0.000366( 36) 7 -0.000129( 53) 0 20 H 3 0.000016( 19) 4 -0.000062( 37) 7 0.000320( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.025234216 RMS 0.006294125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 100 Point Number: 77 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 4.96182 # OF POINTS ALONG THE PATH = 132 # 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 -1.071906 0.474317 -0.444782 2 1 0 -1.219106 0.824139 0.673492 3 6 0 1.601341 0.354651 0.531087 4 6 0 1.404187 0.938089 -0.869006 5 6 0 -0.047115 1.374604 -1.105214 6 6 0 -0.738960 -0.645511 0.343151 7 6 0 0.670633 -0.838819 0.775293 8 1 0 0.993162 -1.703662 0.172952 9 1 0 0.699574 -1.187361 1.810031 10 6 0 -1.784567 -1.625675 0.721299 11 1 0 -2.792023 -1.264670 0.524051 12 1 0 -1.606712 -2.493634 0.072160 13 1 0 -1.683111 -1.967118 1.750669 14 1 0 -2.088289 0.513907 -0.829113 15 1 0 -0.278217 1.385631 -2.172291 16 1 0 -0.217043 2.394261 -0.752836 17 1 0 2.067393 1.790261 -1.021575 18 1 0 1.680492 0.184415 -1.611916 19 1 0 2.632294 0.026756 0.668094 20 1 0 1.411356 1.120145 1.289852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.180923 0.000000 3 C 2.848314 2.862800 0.000000 4 C 2.554620 3.045316 1.529552 0.000000 5 C 1.515547 2.200084 2.536768 1.533824 0.000000 6 C 1.409151 1.580992 2.551990 2.927489 2.580169 7 C 2.499870 2.519307 1.533044 2.529668 2.991773 8 H 3.064261 3.396240 2.175958 2.869402 3.491648 9 H 3.314136 3.003196 2.196971 3.491598 3.952197 10 C 2.505513 2.514680 3.927116 4.389773 3.918744 11 H 2.630878 2.619069 4.682296 4.939730 4.141834 12 H 3.059736 3.394032 4.314504 4.661334 4.333799 13 H 3.339788 3.027660 4.203048 4.983406 4.690379 14 H 1.087342 1.763389 3.935591 3.518367 2.232358 15 H 2.108251 3.049430 3.450205 2.174703 1.091872 16 H 2.124117 2.346023 3.019104 2.182274 1.092130 17 H 3.452477 3.822005 2.165397 1.090558 2.156597 18 H 3.003655 3.747000 2.151211 1.093748 2.158222 19 H 3.893572 3.933082 1.090481 2.168283 3.484329 20 H 3.097199 2.717877 1.094440 2.166532 2.815711 6 7 8 9 10 6 C 0.000000 7 C 1.486966 0.000000 8 H 2.036885 1.102176 0.000000 9 H 2.124786 1.092246 1.741490 0.000000 10 C 1.482231 2.578772 2.832410 2.747437 0.000000 11 H 2.152010 3.497779 3.826697 3.721689 1.088209 12 H 2.059609 2.901570 2.719110 3.169463 1.098347 13 H 2.149226 2.786490 3.117858 2.507734 1.089257 14 H 2.130526 3.466357 3.926460 4.198996 2.659668 15 H 3.265773 3.812709 4.081703 4.840997 4.439585 16 H 3.273194 3.684556 4.372031 4.498499 4.559615 17 H 3.958672 3.477318 3.845565 4.330723 5.435423 18 H 3.219444 2.786681 2.687566 3.814930 4.552686 19 H 3.452954 2.146818 2.434393 2.552158 4.716145 20 H 2.938987 2.156614 3.065328 2.470183 4.251671 11 12 13 14 15 11 H 0.000000 12 H 1.766216 0.000000 13 H 1.796583 1.760809 0.000000 14 H 2.342996 3.176399 3.602073 0.000000 15 H 4.540218 4.674522 5.348296 2.416690 0.000000 16 H 4.652821 5.148138 5.238179 2.653886 1.742392 17 H 5.944366 5.748658 5.989117 4.351530 2.643816 18 H 5.163874 4.562212 5.220144 3.863296 2.365055 19 H 5.577791 4.967563 4.875472 4.976228 4.287821 20 H 4.893076 4.863220 4.395370 4.135825 3.861551 16 17 18 19 20 16 H 0.000000 17 H 2.378168 0.000000 18 H 3.036787 1.754120 0.000000 19 H 3.967725 2.506800 2.475728 0.000000 20 H 2.906481 2.494421 3.060764 1.752932 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3661291 2.2134019 1.5934448 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.2285853096 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.071906 0.474317 -0.444782 2 H 2 1.4430 1.100 -1.219106 0.824139 0.673492 3 C 3 1.9255 1.100 1.601341 0.354651 0.531087 4 C 4 1.9255 1.100 1.404187 0.938089 -0.869006 5 C 5 1.9255 1.100 -0.047115 1.374604 -1.105214 6 C 6 1.9255 1.100 -0.738960 -0.645511 0.343151 7 C 7 1.9255 1.100 0.670633 -0.838819 0.775293 8 H 8 1.4430 1.100 0.993162 -1.703662 0.172952 9 H 9 1.4430 1.100 0.699574 -1.187361 1.810031 10 C 10 1.9255 1.100 -1.784567 -1.625675 0.721299 11 H 11 1.4430 1.100 -2.792023 -1.264670 0.524051 12 H 12 1.4430 1.100 -1.606712 -2.493634 0.072160 13 H 13 1.4430 1.100 -1.683111 -1.967118 1.750669 14 H 14 1.4430 1.100 -2.088289 0.513907 -0.829113 15 H 15 1.4430 1.100 -0.278217 1.385631 -2.172291 16 H 16 1.4430 1.100 -0.217043 2.394261 -0.752836 17 H 17 1.4430 1.100 2.067393 1.790261 -1.021575 18 H 18 1.4430 1.100 1.680492 0.184415 -1.611916 19 H 19 1.4430 1.100 2.632294 0.026756 0.668094 20 H 20 1.4430 1.100 1.411356 1.120145 1.289852 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 8.49D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000056 0.000181 -0.000238 Rot= 1.000000 0.000124 0.000094 0.000001 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5796300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1385. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 1227 119. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1385. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-15 for 1390 1377. Error on total polarization charges = 0.00946 SCF Done: E(RB3LYP) = -274.446756442 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.11572881D+03 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 -0.003582316 0.006969761 0.010633557 2 1 -0.002453647 0.005089350 -0.002614448 3 6 -0.001361207 0.000053739 0.000242956 4 6 -0.000288405 -0.000999569 -0.000296578 5 6 0.000835397 0.001417278 -0.002175801 6 6 0.004416353 -0.010514512 -0.006246129 7 6 -0.001790464 -0.000001821 0.000557397 8 1 0.000213972 -0.000181591 0.000291571 9 1 -0.000388170 -0.000258887 -0.000002617 10 6 0.002632988 0.000413640 0.000916010 11 1 0.000358105 0.000391992 0.000066829 12 1 -0.000385187 -0.000383416 0.000341005 13 1 0.000508669 0.000109451 0.000094140 14 1 0.000536689 -0.001632746 -0.001472367 15 1 0.000342407 -0.000109363 -0.000207532 16 1 0.000605036 0.000225516 -0.000314781 17 1 0.000198161 -0.000258505 -0.000059248 18 1 -0.000069167 -0.000245259 0.000107177 19 1 -0.000156845 -0.000076053 0.000132820 20 1 -0.000172369 -0.000009004 0.000006037 ------------------------------------------------------------------- Cartesian Forces: Max 0.010633557 RMS 0.002619579 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.001657( 1) 3 C 1 -0.006432( 2) 2 0.010898( 20) 4 C 3 0.004701( 3) 2 -0.006803( 21) 1 0.014889( 38) 0 5 C 1 0.003164( 4) 4 0.020906( 22) 3 -0.021689( 39) 0 6 C 1 0.001734( 5) 5 -0.008976( 23) 4 -0.025544( 40) 0 7 C 3 0.001685( 6) 4 0.000242( 24) 6 -0.003773( 41) 0 8 H 7 -0.000014( 7) 3 0.000120( 25) 6 0.000771( 42) 0 9 H 7 0.000000( 8) 3 0.000974( 26) 6 0.000038( 43) 0 10 C 6 -0.002228( 9) 1 0.008170( 27) 2 0.000960( 44) 0 11 H 10 -0.000220( 10) 6 -0.000971( 28) 9 -0.000452( 45) 0 12 H 10 -0.000024( 11) 6 0.001296( 29) 11 0.000248( 46) 0 13 H 10 0.000106( 12) 6 -0.000950( 30) 11 -0.000455( 47) 0 14 H 1 0.000895( 13) 5 0.000132( 31) 6 0.003764( 48) 0 15 H 5 0.000088( 14) 1 0.000341( 32) 4 -0.000705( 49) 0 16 H 5 -0.000145( 15) 1 0.001437( 33) 4 0.000289( 50) 0 17 H 4 -0.000100( 16) 3 -0.000113( 34) 5 0.000594( 51) 0 18 H 4 0.000055( 17) 3 -0.000467( 35) 5 0.000287( 52) 0 19 H 3 -0.000116( 18) 4 0.000363( 36) 7 -0.000120( 53) 0 20 H 3 0.000017( 19) 4 -0.000047( 37) 7 0.000331( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.025543711 RMS 0.006412617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 100 Point Number: 78 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 5.02628 # OF POINTS ALONG THE PATH = 133 # 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 -1.073070 0.476628 -0.441303 2 1 0 -1.228841 0.843814 0.663405 3 6 0 1.600890 0.354662 0.531170 4 6 0 1.404097 0.937751 -0.869105 5 6 0 -0.046838 1.375051 -1.105940 6 6 0 -0.737532 -0.648865 0.341186 7 6 0 0.670058 -0.838837 0.775461 8 1 0 0.993990 -1.704374 0.174054 9 1 0 0.698094 -1.188406 1.809997 10 6 0 -1.783688 -1.625572 0.721568 11 1 0 -2.790618 -1.263163 0.524344 12 1 0 -1.608212 -2.495151 0.073431 13 1 0 -1.681102 -1.966745 1.750998 14 1 0 -2.086336 0.507521 -0.834995 15 1 0 -0.276907 1.385137 -2.173101 16 1 0 -0.214674 2.395151 -0.754151 17 1 0 2.068166 1.789247 -1.021808 18 1 0 1.680239 0.183446 -1.611494 19 1 0 2.631682 0.026469 0.668614 20 1 0 1.410671 1.120099 1.289883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.174508 0.000000 3 C 2.847919 2.874741 0.000000 4 C 2.555779 3.047913 1.529540 0.000000 5 C 1.517254 2.193154 2.536992 1.533797 0.000000 6 C 1.411244 1.604150 2.551741 2.927239 2.582144 7 C 2.499891 2.539623 1.533156 2.529758 2.992475 8 H 3.067274 3.416680 2.176118 2.870051 3.493503 9 H 3.313263 3.026164 2.198067 3.492359 3.953343 10 C 2.505292 2.531621 3.925932 4.388944 3.919205 11 H 2.628558 2.626374 4.680037 4.937748 4.140813 12 H 3.063135 3.411844 4.316167 4.663389 4.336735 13 H 3.338556 3.047399 4.200998 4.981916 4.690470 14 H 1.087499 1.758861 3.935150 3.517013 2.232839 15 H 2.111490 3.040555 3.449795 2.174013 1.091727 16 H 2.124958 2.333376 3.018596 2.181204 1.092029 17 H 3.453595 3.821523 2.165208 1.090574 2.156821 18 H 3.005997 3.751533 2.150959 1.093788 2.158310 19 H 3.893552 3.946101 1.090474 2.168405 3.484563 20 H 3.095162 2.726872 1.094405 2.166685 2.815900 6 7 8 9 10 6 C 0.000000 7 C 1.485259 0.000000 8 H 2.034749 1.102623 0.000000 9 H 2.123565 1.092359 1.740714 0.000000 10 C 1.480908 2.577348 2.832220 2.745001 0.000000 11 H 2.150830 3.495624 3.826307 3.718817 1.088185 12 H 2.058774 2.902884 2.721563 3.168956 1.098654 13 H 2.148185 2.784206 3.116361 2.503970 1.089334 14 H 2.130704 3.464672 3.924164 4.198237 2.657925 15 H 3.266646 3.812718 4.082817 4.841365 4.440029 16 H 3.277068 3.685260 4.373619 4.499987 4.561333 17 H 3.959051 3.477313 3.845690 4.331586 5.434807 18 H 3.217347 2.786231 2.687562 3.814865 4.551320 19 H 3.451795 2.146658 2.433607 2.552928 4.714608 20 H 2.940074 2.156517 3.065346 2.471332 4.250367 11 12 13 14 15 11 H 0.000000 12 H 1.766126 0.000000 13 H 1.797424 1.760328 0.000000 14 H 2.340756 3.173307 3.601883 0.000000 15 H 4.539652 4.677169 5.348404 2.415527 0.000000 16 H 4.653310 5.151883 5.239496 2.659473 1.742820 17 H 5.942691 5.750771 5.987733 4.351736 2.643510 18 H 5.161690 4.563745 5.218074 3.859412 2.364293 19 H 5.575420 4.968854 4.872840 4.975132 4.287331 20 H 4.890482 4.864508 4.393210 4.137561 3.861401 16 17 18 19 20 16 H 0.000000 17 H 2.376998 0.000000 18 H 3.036013 1.754085 0.000000 19 H 3.966945 2.506484 2.475637 0.000000 20 H 2.906128 2.494789 3.060715 1.752960 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3638619 2.2133273 1.5934515 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.1817461278 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.073070 0.476628 -0.441303 2 H 2 1.4430 1.100 -1.228841 0.843814 0.663405 3 C 3 1.9255 1.100 1.600890 0.354662 0.531170 4 C 4 1.9255 1.100 1.404097 0.937751 -0.869105 5 C 5 1.9255 1.100 -0.046838 1.375051 -1.105940 6 C 6 1.9255 1.100 -0.737532 -0.648865 0.341186 7 C 7 1.9255 1.100 0.670058 -0.838837 0.775461 8 H 8 1.4430 1.100 0.993990 -1.704374 0.174054 9 H 9 1.4430 1.100 0.698094 -1.188406 1.809997 10 C 10 1.9255 1.100 -1.783688 -1.625572 0.721568 11 H 11 1.4430 1.100 -2.790618 -1.263163 0.524344 12 H 12 1.4430 1.100 -1.608212 -2.495151 0.073431 13 H 13 1.4430 1.100 -1.681102 -1.966745 1.750998 14 H 14 1.4430 1.100 -2.086336 0.507521 -0.834995 15 H 15 1.4430 1.100 -0.276907 1.385137 -2.173101 16 H 16 1.4430 1.100 -0.214674 2.395151 -0.754151 17 H 17 1.4430 1.100 2.068166 1.789247 -1.021808 18 H 18 1.4430 1.100 1.680239 0.183446 -1.611494 19 H 19 1.4430 1.100 2.631682 0.026469 0.668614 20 H 20 1.4430 1.100 1.410671 1.120099 1.289883 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 8.42D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000060 0.000168 -0.000246 Rot= 1.000000 0.000125 0.000096 -0.000002 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5829708. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1392. Iteration 1 A*A^-1 deviation from orthogonality is 1.45D-15 for 1391 881. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1392. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1394 1373. Error on total polarization charges = 0.00946 SCF Done: E(RB3LYP) = -274.447312997 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.11429049D+03 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 -0.003630329 0.007157128 0.010440949 2 1 -0.002533511 0.004908872 -0.002543378 3 6 -0.001393280 0.000008445 0.000266242 4 6 -0.000258534 -0.001061217 -0.000311356 5 6 0.000864215 0.001298391 -0.002224406 6 6 0.004266853 -0.009800293 -0.005599997 7 6 -0.001693404 -0.000144525 0.000417541 8 1 0.000227061 -0.000185575 0.000281962 9 1 -0.000374805 -0.000278123 -0.000015988 10 6 0.002729410 0.000174799 0.000681901 11 1 0.000361919 0.000381807 0.000084917 12 1 -0.000393942 -0.000395550 0.000321142 13 1 0.000523669 0.000083494 0.000072385 14 1 0.000580343 -0.001638161 -0.001493051 15 1 0.000321400 -0.000142758 -0.000210530 16 1 0.000603293 0.000227414 -0.000358696 17 1 0.000196618 -0.000261026 -0.000060165 18 1 -0.000061024 -0.000250058 0.000108518 19 1 -0.000155938 -0.000070510 0.000132076 20 1 -0.000180013 -0.000012555 0.000009935 ------------------------------------------------------------------- Cartesian Forces: Max 0.010440949 RMS 0.002534110 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.001648( 1) 3 C 1 -0.006548( 2) 2 0.012963( 20) 4 C 3 0.005038( 3) 2 -0.006380( 21) 1 0.014219( 38) 0 5 C 1 0.003080( 4) 4 0.022023( 22) 3 -0.020733( 39) 0 6 C 1 0.001885( 5) 5 -0.010695( 23) 4 -0.025604( 40) 0 7 C 3 0.001712( 6) 4 -0.000139( 24) 6 -0.002879( 41) 0 8 H 7 -0.000002( 7) 3 0.000096( 25) 6 0.000778( 42) 0 9 H 7 -0.000020( 8) 3 0.001000( 26) 6 -0.000058( 43) 0 10 C 6 -0.002110( 9) 1 0.007822( 27) 2 0.001941( 44) 0 11 H 10 -0.000228( 10) 6 -0.000948( 28) 9 -0.000574( 45) 0 12 H 10 -0.000003( 11) 6 0.001306( 29) 11 0.000224( 46) 0 13 H 10 0.000100( 12) 6 -0.000929( 30) 11 -0.000523( 47) 0 14 H 1 0.000876( 13) 5 0.000086( 31) 6 0.003835( 48) 0 15 H 5 0.000084( 14) 1 0.000263( 32) 4 -0.000724( 49) 0 16 H 5 -0.000172( 15) 1 0.001479( 33) 4 0.000230( 50) 0 17 H 4 -0.000103( 16) 3 -0.000111( 34) 5 0.000595( 51) 0 18 H 4 0.000059( 17) 3 -0.000480( 35) 5 0.000275( 52) 0 19 H 3 -0.000117( 18) 4 0.000357( 36) 7 -0.000111( 53) 0 20 H 3 0.000018( 19) 4 -0.000039( 37) 7 0.000347( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.025604098 RMS 0.006505728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 100 Point Number: 79 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 5.09073 # OF POINTS ALONG THE PATH = 134 # 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 -1.074279 0.479057 -0.437806 2 1 0 -1.239145 0.863262 0.653380 3 6 0 1.600417 0.354657 0.531264 4 6 0 1.404014 0.937382 -0.869213 5 6 0 -0.046543 1.375471 -1.106697 6 6 0 -0.736119 -0.652059 0.339388 7 6 0 0.669502 -0.838903 0.775586 8 1 0 0.994888 -1.705123 0.175144 9 1 0 0.696629 -1.189554 1.809908 10 6 0 -1.782752 -1.625547 0.721765 11 1 0 -2.789164 -1.261661 0.524721 12 1 0 -1.609780 -2.496754 0.074652 13 1 0 -1.678980 -1.966467 1.751248 14 1 0 -2.084181 0.500954 -0.841109 15 1 0 -0.275648 1.384491 -2.173941 16 1 0 -0.212250 2.396078 -0.755674 17 1 0 2.068953 1.788194 -1.022052 18 1 0 1.680010 0.182430 -1.611057 19 1 0 2.631058 0.026199 0.669145 20 1 0 1.409932 1.120036 1.289925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.168538 0.000000 3 C 2.847555 2.887336 0.000000 4 C 2.556973 3.051242 1.529535 0.000000 5 C 1.518952 2.186900 2.537214 1.533766 0.000000 6 C 1.413437 1.627213 2.551411 2.926979 2.584097 7 C 2.500022 2.560319 1.533259 2.529833 2.993186 8 H 3.070473 3.437473 2.176277 2.870696 3.495391 9 H 3.312491 3.049399 2.199170 3.493127 3.954522 10 C 2.505174 2.548402 3.924708 4.388085 3.919669 11 H 2.626287 2.633326 4.677708 4.935745 4.139802 12 H 3.066729 3.429578 4.317917 4.665525 4.339749 13 H 3.337395 3.066942 4.198860 4.980362 4.690549 14 H 1.087675 1.754666 3.934600 3.515504 2.233223 15 H 2.114660 3.032120 3.449393 2.173359 1.091595 16 H 2.125818 2.321524 3.018173 2.180136 1.091931 17 H 3.454720 3.821791 2.165027 1.090589 2.157042 18 H 3.008423 3.756684 2.150706 1.093827 2.158405 19 H 3.893577 3.959722 1.090466 2.168510 3.484781 20 H 3.093091 2.736555 1.094374 2.166857 2.816090 6 7 8 9 10 6 C 0.000000 7 C 1.483560 0.000000 8 H 2.032808 1.103061 0.000000 9 H 2.122286 1.092481 1.739892 0.000000 10 C 1.479639 2.575899 2.832034 2.742531 0.000000 11 H 2.149640 3.493426 3.825953 3.715866 1.088165 12 H 2.058220 2.904291 2.724166 3.168503 1.098944 13 H 2.147092 2.781849 3.114800 2.500111 1.089418 14 H 2.130794 3.462902 3.921762 4.197454 2.656208 15 H 3.267475 3.812676 4.083893 4.841703 4.440361 16 H 3.280965 3.686101 4.375323 4.501669 4.563197 17 H 3.959392 3.477298 3.845797 4.332465 5.434166 18 H 3.215321 2.785733 2.687519 3.814758 4.549897 19 H 3.450602 2.146493 2.432810 2.553705 4.713041 20 H 2.940982 2.156437 3.065374 2.472526 4.249031 11 12 13 14 15 11 H 0.000000 12 H 1.766058 0.000000 13 H 1.798230 1.759821 0.000000 14 H 2.338654 3.170162 3.601760 0.000000 15 H 4.539015 4.679759 5.348399 2.414098 0.000000 16 H 4.653917 5.155805 5.240968 2.665130 1.743218 17 H 5.940995 5.752966 5.986290 4.351810 2.643290 18 H 5.159501 4.565343 5.215905 3.855310 2.363554 19 H 5.572993 4.970254 4.870122 4.973906 4.286845 20 H 4.887783 4.865873 4.390979 4.139251 3.861280 16 17 18 19 20 16 H 0.000000 17 H 2.375788 0.000000 18 H 3.035220 1.754047 0.000000 19 H 3.966211 2.506140 2.475525 0.000000 20 H 2.905896 2.495192 3.060676 1.752995 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3613795 2.2132565 1.5934510 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.1322389401 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.074279 0.479057 -0.437806 2 H 2 1.4430 1.100 -1.239145 0.863262 0.653380 3 C 3 1.9255 1.100 1.600417 0.354657 0.531264 4 C 4 1.9255 1.100 1.404014 0.937382 -0.869213 5 C 5 1.9255 1.100 -0.046543 1.375471 -1.106697 6 C 6 1.9255 1.100 -0.736119 -0.652059 0.339388 7 C 7 1.9255 1.100 0.669502 -0.838903 0.775586 8 H 8 1.4430 1.100 0.994888 -1.705123 0.175144 9 H 9 1.4430 1.100 0.696629 -1.189554 1.809908 10 C 10 1.9255 1.100 -1.782752 -1.625547 0.721765 11 H 11 1.4430 1.100 -2.789164 -1.261661 0.524721 12 H 12 1.4430 1.100 -1.609780 -2.496754 0.074652 13 H 13 1.4430 1.100 -1.678980 -1.966467 1.751248 14 H 14 1.4430 1.100 -2.084181 0.500954 -0.841109 15 H 15 1.4430 1.100 -0.275648 1.384491 -2.173941 16 H 16 1.4430 1.100 -0.212250 2.396078 -0.755674 17 H 17 1.4430 1.100 2.068953 1.788194 -1.022052 18 H 18 1.4430 1.100 1.680010 0.182430 -1.611057 19 H 19 1.4430 1.100 2.631058 0.026199 0.669145 20 H 20 1.4430 1.100 1.409932 1.120036 1.289925 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 8.36D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000063 0.000152 -0.000254 Rot= 1.000000 0.000126 0.000098 -0.000004 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5821347. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 1256. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1390 920. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 119. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1373 189. Error on total polarization charges = 0.00947 SCF Done: E(RB3LYP) = -274.447853452 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.10096105D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=653394286. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 1.31D-01 1.09D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 7.53D-03 1.46D-02. 57 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 6.69D-05 1.56D-03. 57 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 1.91D-07 6.78D-05. 57 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 2.43D-10 1.70D-06. 33 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 2.98D-13 7.47D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 3.64D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 320 with 63 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 -0.003653886 0.007264810 0.010134688 2 1 -0.002588963 0.004671305 -0.002460085 3 6 -0.001415563 -0.000037657 0.000293383 4 6 -0.000226577 -0.001126357 -0.000322370 5 6 0.000885940 0.001178101 -0.002240235 6 6 0.004071135 -0.008972105 -0.004910690 7 6 -0.001572320 -0.000283610 0.000274920 8 1 0.000236590 -0.000187894 0.000270360 9 1 -0.000358486 -0.000292967 -0.000028704 10 6 0.002805267 -0.000060515 0.000450972 11 1 0.000362049 0.000366949 0.000104219 12 1 -0.000396620 -0.000401740 0.000298091 13 1 0.000534779 0.000057083 0.000050445 14 1 0.000619683 -0.001629122 -0.001495858 15 1 0.000297623 -0.000177601 -0.000210087 16 1 0.000597762 0.000228057 -0.000399043 17 1 0.000193943 -0.000262924 -0.000061099 18 1 -0.000053223 -0.000254372 0.000109415 19 1 -0.000153788 -0.000063303 0.000131770 20 1 -0.000185345 -0.000016138 0.000009906 ------------------------------------------------------------------- Cartesian Forces: Max 0.010134688 RMS 0.002427787 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.001636( 1) 3 C 1 -0.006600( 2) 2 0.014890( 20) 4 C 3 0.005326( 3) 2 -0.005884( 21) 1 0.013294( 38) 0 5 C 1 0.002973( 4) 4 0.022968( 22) 3 -0.019517( 39) 0 6 C 1 0.002005( 5) 5 -0.012393( 23) 4 -0.025374( 40) 0 7 C 3 0.001716( 6) 4 -0.000505( 24) 6 -0.001957( 41) 0 8 H 7 0.000009( 7) 3 0.000074( 25) 6 0.000777( 42) 0 9 H 7 -0.000042( 8) 3 0.001016( 26) 6 -0.000151( 43) 0 10 C 6 -0.001981( 9) 1 0.007438( 27) 2 0.002898( 44) 0 11 H 10 -0.000234( 10) 6 -0.000913( 28) 9 -0.000694( 45) 0 12 H 10 0.000017( 11) 6 0.001299( 29) 11 0.000200( 46) 0 13 H 10 0.000093( 12) 6 -0.000901( 30) 11 -0.000586( 47) 0 14 H 1 0.000846( 13) 5 0.000045( 31) 6 0.003868( 48) 0 15 H 5 0.000076( 14) 1 0.000179( 32) 4 -0.000740( 49) 0 16 H 5 -0.000196( 15) 1 0.001509( 33) 4 0.000172( 50) 0 17 H 4 -0.000106( 16) 3 -0.000107( 34) 5 0.000593( 51) 0 18 H 4 0.000063( 17) 3 -0.000492( 35) 5 0.000264( 52) 0 19 H 3 -0.000117( 18) 4 0.000351( 36) 7 -0.000098( 53) 0 20 H 3 0.000016( 19) 4 -0.000036( 37) 7 0.000359( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.025374393 RMS 0.006563997 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= -0.0000625792 Current lowest Hessian eigenvalue = 0.0001208332 Pt135 Step number 1 out of a maximum of 100 Point Number: 80 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 5.15518 # OF POINTS ALONG THE PATH = 135 # 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 -1.075544 0.481614 -0.434300 2 1 0 -1.250074 0.882362 0.643357 3 6 0 1.599918 0.354635 0.531371 4 6 0 1.403940 0.936974 -0.869328 5 6 0 -0.046231 1.375866 -1.107484 6 6 0 -0.734725 -0.655066 0.337774 7 6 0 0.668972 -0.839023 0.775661 8 1 0 0.995873 -1.705914 0.176232 9 1 0 0.695175 -1.190803 1.809762 10 6 0 -1.781755 -1.625605 0.721888 11 1 0 -2.787656 -1.260167 0.525199 12 1 0 -1.611421 -2.498442 0.075825 13 1 0 -1.676728 -1.966287 1.751416 14 1 0 -2.081751 0.494176 -0.847452 15 1 0 -0.274449 1.383674 -2.174808 16 1 0 -0.209761 2.397043 -0.757418 17 1 0 2.069759 1.787090 -1.022310 18 1 0 1.679802 0.181356 -1.610599 19 1 0 2.630420 0.025951 0.669696 20 1 0 1.409144 1.119960 1.289965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.162929 0.000000 3 C 2.847234 2.900602 0.000000 4 C 2.558211 3.055321 1.529536 0.000000 5 C 1.520641 2.181336 2.537432 1.533733 0.000000 6 C 1.415732 1.650045 2.550987 2.926700 2.586016 7 C 2.500285 2.581358 1.533349 2.529887 2.993908 8 H 3.073889 3.458562 2.176432 2.871335 3.497323 9 H 3.311833 3.072866 2.200278 3.493895 3.955729 10 C 2.505169 2.564907 3.923437 4.387189 3.920137 11 H 2.624074 2.639800 4.675300 4.933721 4.138808 12 H 3.070525 3.447100 4.319754 4.667740 4.342845 13 H 3.336315 3.086200 4.196618 4.978728 4.690610 14 H 1.087798 1.750681 3.933867 3.513771 2.233459 15 H 2.117743 3.024105 3.448997 2.172743 1.091479 16 H 2.126701 2.310559 3.017838 2.179072 1.091829 17 H 3.455858 3.822862 2.164856 1.090604 2.157260 18 H 3.010941 3.762433 2.150452 1.093866 2.158510 19 H 3.893663 3.973962 1.090460 2.168597 3.484982 20 H 3.090996 2.746998 1.094341 2.167039 2.816268 6 7 8 9 10 6 C 0.000000 7 C 1.481874 0.000000 8 H 2.031095 1.103485 0.000000 9 H 2.120938 1.092611 1.739017 0.000000 10 C 1.478432 2.574425 2.831856 2.740019 0.000000 11 H 2.148441 3.491184 3.825645 3.712819 1.088149 12 H 2.057972 2.905793 2.726933 3.168098 1.099207 13 H 2.145939 2.779411 3.113165 2.496138 1.089506 14 H 2.130727 3.460981 3.919195 4.196577 2.654486 15 H 3.268239 3.812571 4.084931 4.841994 4.440561 16 H 3.284875 3.687089 4.377158 4.503550 4.565217 17 H 3.959683 3.477266 3.845882 4.333354 5.433495 18 H 3.213363 2.785173 2.687436 3.814601 4.548404 19 H 3.449371 2.146320 2.431997 2.554489 4.711438 20 H 2.941694 2.156381 3.065413 2.473775 4.247667 11 12 13 14 15 11 H 0.000000 12 H 1.766010 0.000000 13 H 1.798993 1.759278 0.000000 14 H 2.336705 3.166925 3.601671 0.000000 15 H 4.538297 4.682272 5.348258 2.412348 0.000000 16 H 4.654657 5.159915 5.242604 2.670834 1.743587 17 H 5.939279 5.755239 5.984777 4.351694 2.643162 18 H 5.157305 4.567000 5.213618 3.850913 2.362837 19 H 5.570505 4.971766 4.867305 4.972478 4.286361 20 H 4.884977 4.867318 4.388675 4.140834 3.861177 16 17 18 19 20 16 H 0.000000 17 H 2.374536 0.000000 18 H 3.034408 1.754005 0.000000 19 H 3.965522 2.505762 2.475394 0.000000 20 H 2.905783 2.495614 3.060639 1.753028 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3586804 2.2131985 1.5934453 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.0807670696 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.075544 0.481614 -0.434300 2 H 2 1.4430 1.100 -1.250074 0.882362 0.643357 3 C 3 1.9255 1.100 1.599918 0.354635 0.531371 4 C 4 1.9255 1.100 1.403940 0.936974 -0.869328 5 C 5 1.9255 1.100 -0.046231 1.375866 -1.107484 6 C 6 1.9255 1.100 -0.734725 -0.655066 0.337774 7 C 7 1.9255 1.100 0.668972 -0.839023 0.775661 8 H 8 1.4430 1.100 0.995873 -1.705914 0.176232 9 H 9 1.4430 1.100 0.695175 -1.190803 1.809762 10 C 10 1.9255 1.100 -1.781755 -1.625605 0.721888 11 H 11 1.4430 1.100 -2.787656 -1.260167 0.525199 12 H 12 1.4430 1.100 -1.611421 -2.498442 0.075825 13 H 13 1.4430 1.100 -1.676728 -1.966287 1.751416 14 H 14 1.4430 1.100 -2.081751 0.494176 -0.847452 15 H 15 1.4430 1.100 -0.274449 1.383674 -2.174808 16 H 16 1.4430 1.100 -0.209761 2.397043 -0.757418 17 H 17 1.4430 1.100 2.069759 1.787090 -1.022310 18 H 18 1.4430 1.100 1.679802 0.181356 -1.610599 19 H 19 1.4430 1.100 2.630420 0.025951 0.669696 20 H 20 1.4430 1.100 1.409144 1.119960 1.289965 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 8.29D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000066 0.000133 -0.000263 Rot= 1.000000 0.000129 0.000101 -0.000008 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5829708. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1386. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 975 603. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1386. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-15 for 1393 1380. Error on total polarization charges = 0.00948 SCF Done: E(RB3LYP) = -274.448373148 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.78444086D+02 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 -0.003606645 0.007270795 0.009716867 2 1 -0.002617028 0.004393053 -0.002339185 3 6 -0.001423118 -0.000085576 0.000320813 4 6 -0.000193356 -0.001195127 -0.000329123 5 6 0.000896495 0.001056126 -0.002222811 6 6 0.003830906 -0.008047650 -0.004206011 7 6 -0.001429147 -0.000409793 0.000140593 8 1 0.000239600 -0.000188911 0.000254404 9 1 -0.000338069 -0.000302423 -0.000040526 10 6 0.002857077 -0.000282166 0.000233817 11 1 0.000357856 0.000346533 0.000124303 12 1 -0.000390189 -0.000402349 0.000268397 13 1 0.000540790 0.000030220 0.000029252 14 1 0.000611500 -0.001604449 -0.001498585 15 1 0.000272078 -0.000212581 -0.000205490 16 1 0.000588153 0.000229300 -0.000434054 17 1 0.000190157 -0.000264066 -0.000062036 18 1 -0.000045921 -0.000258333 0.000109471 19 1 -0.000150265 -0.000054754 0.000131641 20 1 -0.000190877 -0.000017850 0.000008260 ------------------------------------------------------------------- Cartesian Forces: Max 0.009716867 RMS 0.002300939 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.001595( 1) 3 C 1 -0.006586( 2) 2 0.016654( 20) 4 C 3 0.005559( 3) 2 -0.005323( 21) 1 0.012124( 38) 0 5 C 1 0.002843( 4) 4 0.023708( 22) 3 -0.018085( 39) 0 6 C 1 0.002082( 5) 5 -0.014030( 23) 4 -0.024887( 40) 0 7 C 3 0.001693( 6) 4 -0.000844( 24) 6 -0.001038( 41) 0 8 H 7 0.000020( 7) 3 0.000058( 25) 6 0.000762( 42) 0 9 H 7 -0.000063( 8) 3 0.001017( 26) 6 -0.000240( 43) 0 10 C 6 -0.001845( 9) 1 0.007028( 27) 2 0.003813( 44) 0 11 H 10 -0.000238( 10) 6 -0.000865( 28) 9 -0.000808( 45) 0 12 H 10 0.000039( 11) 6 0.001266( 29) 11 0.000174( 46) 0 13 H 10 0.000086( 12) 6 -0.000866( 30) 11 -0.000643( 47) 0 14 H 1 0.000848( 13) 5 0.000010( 31) 6 0.003832( 48) 0 15 H 5 0.000065( 14) 1 0.000093( 32) 4 -0.000750( 49) 0 16 H 5 -0.000216( 15) 1 0.001530( 33) 4 0.000114( 50) 0 17 H 4 -0.000109( 16) 3 -0.000103( 34) 5 0.000590( 51) 0 18 H 4 0.000067( 17) 3 -0.000501( 35) 5 0.000254( 52) 0 19 H 3 -0.000117( 18) 4 0.000343( 36) 7 -0.000081( 53) 0 20 H 3 0.000015( 19) 4 -0.000038( 37) 7 0.000370( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024886630 RMS 0.006589188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 100 Point Number: 81 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 5.21963 # OF POINTS ALONG THE PATH = 136 # 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 -1.076854 0.484281 -0.430791 2 1 0 -1.261595 0.901149 0.633411 3 6 0 1.599395 0.354594 0.531493 4 6 0 1.403874 0.936520 -0.869450 5 6 0 -0.045901 1.376236 -1.108297 6 6 0 -0.733357 -0.657876 0.336335 7 6 0 0.668469 -0.839191 0.775695 8 1 0 0.996893 -1.706740 0.177287 9 1 0 0.693751 -1.192146 1.809561 10 6 0 -1.780694 -1.625743 0.721940 11 1 0 -2.786103 -1.258703 0.525784 12 1 0 -1.613089 -2.500190 0.076911 13 1 0 -1.674350 -1.966222 1.751500 14 1 0 -2.079203 0.487204 -0.854060 15 1 0 -0.273303 1.382667 -2.175694 16 1 0 -0.207201 2.398058 -0.759388 17 1 0 2.070585 1.785930 -1.022584 18 1 0 1.679614 0.180214 -1.610121 19 1 0 2.629771 0.025729 0.670275 20 1 0 1.408294 1.119874 1.290000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.157771 0.000000 3 C 2.846949 2.914511 0.000000 4 C 2.559483 3.060158 1.529544 0.000000 5 C 1.522322 2.176503 2.537649 1.533703 0.000000 6 C 1.418096 1.672677 2.550473 2.926392 2.587889 7 C 2.500668 2.602725 1.533422 2.529915 2.994639 8 H 3.077460 3.479928 2.176596 2.871953 3.499269 9 H 3.311288 3.096545 2.201376 3.494652 3.956965 10 C 2.505271 2.581179 3.922118 4.386249 3.920606 11 H 2.621938 2.645877 4.672832 4.931692 4.137853 12 H 3.074472 3.464440 4.321631 4.669972 4.345972 13 H 3.335320 3.105207 4.194284 4.977022 4.690662 14 H 1.088057 1.747113 3.933119 3.511972 2.233681 15 H 2.120726 3.016563 3.448593 2.172152 1.091371 16 H 2.127631 2.300515 3.017600 2.178019 1.091730 17 H 3.457004 3.824732 2.164693 1.090619 2.157477 18 H 3.013535 3.768805 2.150198 1.093904 2.158633 19 H 3.893802 3.988791 1.090453 2.168667 3.485170 20 H 3.088861 2.758126 1.094306 2.167224 2.816422 6 7 8 9 10 6 C 0.000000 7 C 1.480212 0.000000 8 H 2.029575 1.103899 0.000000 9 H 2.119547 1.092747 1.738108 0.000000 10 C 1.477286 2.572927 2.831642 2.737481 0.000000 11 H 2.147243 3.488913 3.825342 3.709703 1.088138 12 H 2.057997 2.907357 2.729770 3.167738 1.099460 13 H 2.144745 2.776904 3.111433 2.492082 1.089600 14 H 2.130622 3.459064 3.916558 4.195756 2.652815 15 H 3.268908 3.812386 4.085872 4.842223 4.440613 16 H 3.288796 3.688232 4.379105 4.505639 4.567404 17 H 3.959916 3.477210 3.845939 4.334242 5.432791 18 H 3.211465 2.784549 2.687290 3.814384 4.546836 19 H 3.448110 2.146138 2.431209 2.555263 4.709802 20 H 2.942200 2.156336 3.065473 2.475066 4.246263 11 12 13 14 15 11 H 0.000000 12 H 1.765995 0.000000 13 H 1.799710 1.758727 0.000000 14 H 2.334923 3.163620 3.601687 0.000000 15 H 4.537509 4.684639 5.347976 2.410362 0.000000 16 H 4.655566 5.164179 5.244428 2.676698 1.743935 17 H 5.937562 5.757531 5.983203 4.351531 2.643122 18 H 5.155114 4.568647 5.211214 3.846372 2.362129 19 H 5.567974 4.973350 4.864399 4.971016 4.285868 20 H 4.882071 4.868799 4.386305 4.142451 3.861071 16 17 18 19 20 16 H 0.000000 17 H 2.373243 0.000000 18 H 3.033587 1.753961 0.000000 19 H 3.964883 2.505348 2.475251 0.000000 20 H 2.905783 2.496058 3.060601 1.753060 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3557538 2.2131564 1.5934365 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.0265501238 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.076854 0.484281 -0.430791 2 H 2 1.4430 1.100 -1.261595 0.901149 0.633411 3 C 3 1.9255 1.100 1.599395 0.354594 0.531493 4 C 4 1.9255 1.100 1.403874 0.936520 -0.869450 5 C 5 1.9255 1.100 -0.045901 1.376236 -1.108297 6 C 6 1.9255 1.100 -0.733357 -0.657876 0.336335 7 C 7 1.9255 1.100 0.668469 -0.839191 0.775695 8 H 8 1.4430 1.100 0.996893 -1.706740 0.177287 9 H 9 1.4430 1.100 0.693751 -1.192146 1.809561 10 C 10 1.9255 1.100 -1.780694 -1.625743 0.721940 11 H 11 1.4430 1.100 -2.786103 -1.258703 0.525784 12 H 12 1.4430 1.100 -1.613089 -2.500190 0.076911 13 H 13 1.4430 1.100 -1.674350 -1.966222 1.751500 14 H 14 1.4430 1.100 -2.079203 0.487204 -0.854060 15 H 15 1.4430 1.100 -0.273303 1.382667 -2.175694 16 H 16 1.4430 1.100 -0.207201 2.398058 -0.759388 17 H 17 1.4430 1.100 2.070585 1.785930 -1.022584 18 H 18 1.4430 1.100 1.679614 0.180214 -1.610121 19 H 19 1.4430 1.100 2.629771 0.025729 0.670275 20 H 20 1.4430 1.100 1.408294 1.119874 1.290000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 8.23D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000071 0.000114 -0.000272 Rot= 1.000000 0.000131 0.000104 -0.000011 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5854827. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 405. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1301 71. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 405. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1360 937. Error on total polarization charges = 0.00950 SCF Done: E(RB3LYP) = -274.448867305 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.87748711D+02 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 -0.003610839 0.007213520 0.009177438 2 1 -0.002607129 0.004044931 -0.002220576 3 6 -0.001418003 -0.000133706 0.000349063 4 6 -0.000158200 -0.001266405 -0.000332096 5 6 0.000898269 0.000932610 -0.002171251 6 6 0.003549379 -0.007030991 -0.003473511 7 6 -0.001266308 -0.000527884 0.000003269 8 1 0.000240398 -0.000186236 0.000238730 9 1 -0.000316004 -0.000307786 -0.000050880 10 6 0.002886051 -0.000496444 0.000023320 11 1 0.000350573 0.000321215 0.000143789 12 1 -0.000378582 -0.000392408 0.000239538 13 1 0.000543634 0.000003177 0.000007924 14 1 0.000667072 -0.001565703 -0.001453685 15 1 0.000243891 -0.000246066 -0.000199790 16 1 0.000573205 0.000226425 -0.000463855 17 1 0.000184945 -0.000264840 -0.000063109 18 1 -0.000039585 -0.000261323 0.000109130 19 1 -0.000144972 -0.000045008 0.000131986 20 1 -0.000197795 -0.000017079 0.000004565 ------------------------------------------------------------------- Cartesian Forces: Max 0.009177438 RMS 0.002158330 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.001564( 1) 3 C 1 -0.006507( 2) 2 0.018187( 20) 4 C 3 0.005733( 3) 2 -0.004698( 21) 1 0.010729( 38) 0 5 C 1 0.002688( 4) 4 0.024274( 22) 3 -0.016401( 39) 0 6 C 1 0.002127( 5) 5 -0.015602( 23) 4 -0.024068( 40) 0 7 C 3 0.001647( 6) 4 -0.001162( 24) 6 -0.000111( 41) 0 8 H 7 0.000029( 7) 3 0.000040( 25) 6 0.000741( 42) 0 9 H 7 -0.000084( 8) 3 0.001009( 26) 6 -0.000325( 43) 0 10 C 6 -0.001702( 9) 1 0.006588( 27) 2 0.004682( 44) 0 11 H 10 -0.000240( 10) 6 -0.000805( 28) 9 -0.000918( 45) 0 12 H 10 0.000054( 11) 6 0.001213( 29) 11 0.000146( 46) 0 13 H 10 0.000078( 12) 6 -0.000825( 30) 11 -0.000696( 47) 0 14 H 1 0.000770( 13) 5 -0.000022( 31) 6 0.003808( 48) 0 15 H 5 0.000054( 14) 1 0.000006( 32) 4 -0.000755( 49) 0 16 H 5 -0.000234( 15) 1 0.001533( 33) 4 0.000058( 50) 0 17 H 4 -0.000112( 16) 3 -0.000097( 34) 5 0.000584( 51) 0 18 H 4 0.000071( 17) 3 -0.000508( 35) 5 0.000244( 52) 0 19 H 3 -0.000115( 18) 4 0.000335( 36) 7 -0.000061( 53) 0 20 H 3 0.000013( 19) 4 -0.000047( 37) 7 0.000382( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024273816 RMS 0.006576411 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 100 Point Number: 82 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 5.28409 # OF POINTS ALONG THE PATH = 137 # 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 -1.078232 0.487078 -0.427288 2 1 0 -1.273744 0.919453 0.623494 3 6 0 1.598844 0.354532 0.531634 4 6 0 1.403817 0.936009 -0.869579 5 6 0 -0.045552 1.376581 -1.109135 6 6 0 -0.732017 -0.660455 0.335090 7 6 0 0.668001 -0.839413 0.775677 8 1 0 0.997970 -1.707604 0.178325 9 1 0 0.692347 -1.193590 1.809301 10 6 0 -1.779558 -1.625970 0.721917 11 1 0 -2.784496 -1.257275 0.526499 12 1 0 -1.614789 -2.501994 0.077915 13 1 0 -1.671817 -1.966282 1.751490 14 1 0 -2.076383 0.480006 -0.860897 15 1 0 -0.272218 1.381445 -2.176601 16 1 0 -0.204559 2.399126 -0.761608 17 1 0 2.071437 1.784693 -1.022881 18 1 0 1.679440 0.178986 -1.609616 19 1 0 2.629109 0.025542 0.670894 20 1 0 1.407356 1.119787 1.290017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.152960 0.000000 3 C 2.846724 2.929050 0.000000 4 C 2.560807 3.065758 1.529558 0.000000 5 C 1.523995 2.172424 2.537862 1.533676 0.000000 6 C 1.420534 1.694920 2.549851 2.926041 2.589698 7 C 2.501207 2.624337 1.533470 2.529905 2.995381 8 H 3.081235 3.501469 2.176760 2.872544 3.501241 9 H 3.310880 3.120353 2.202465 3.495394 3.958225 10 C 2.505494 2.597059 3.920739 4.385256 3.921076 11 H 2.619888 2.651401 4.670291 4.929655 4.136945 12 H 3.078582 3.481417 4.323544 4.672215 4.349130 13 H 3.334425 3.123828 4.191831 4.975221 4.690698 14 H 1.088288 1.743778 3.932198 3.509959 2.233774 15 H 2.123593 3.009488 3.448182 2.171592 1.091276 16 H 2.128615 2.291526 3.017465 2.176980 1.091630 17 H 3.458172 3.827456 2.164537 1.090633 2.157692 18 H 3.016219 3.775760 2.149944 1.093940 2.158776 19 H 3.894021 4.004196 1.090447 2.168720 3.485344 20 H 3.086682 2.769960 1.094271 2.167405 2.816525 6 7 8 9 10 6 C 0.000000 7 C 1.478579 0.000000 8 H 2.028288 1.104294 0.000000 9 H 2.118099 1.092892 1.737153 0.000000 10 C 1.476210 2.571401 2.831398 2.734899 0.000000 11 H 2.146043 3.486608 3.825058 3.706491 1.088129 12 H 2.058322 2.908982 2.732699 3.167411 1.099684 13 H 2.143501 2.774309 3.109585 2.487904 1.089698 14 H 2.130341 3.457005 3.913728 4.194848 2.651139 15 H 3.269459 3.812108 4.086720 4.842376 4.440498 16 H 3.292718 3.689544 4.381184 4.507950 4.569777 17 H 3.960074 3.477122 3.845955 4.335125 5.432044 18 H 3.209621 2.783841 2.687072 3.814094 4.545171 19 H 3.446814 2.145943 2.430440 2.556032 4.708125 20 H 2.942458 2.156306 3.065550 2.476410 4.244801 11 12 13 14 15 11 H 0.000000 12 H 1.766003 0.000000 13 H 1.800375 1.758150 0.000000 14 H 2.333332 3.160183 3.601744 0.000000 15 H 4.536643 4.686836 5.347528 2.408045 0.000000 16 H 4.656669 5.168609 5.246455 2.682649 1.744264 17 H 5.935843 5.759834 5.981546 4.351190 2.643179 18 H 5.152918 4.570269 5.208659 3.841536 2.361430 19 H 5.565392 4.975010 4.861380 4.969364 4.285370 20 H 4.879037 4.870302 4.383843 4.143934 3.860942 16 17 18 19 20 16 H 0.000000 17 H 2.371908 0.000000 18 H 3.032753 1.753914 0.000000 19 H 3.964294 2.504892 2.475104 0.000000 20 H 2.905880 2.496518 3.060556 1.753102 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3525997 2.2131445 1.5934295 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.9708038856 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.078232 0.487078 -0.427288 2 H 2 1.4430 1.100 -1.273744 0.919453 0.623494 3 C 3 1.9255 1.100 1.598844 0.354532 0.531634 4 C 4 1.9255 1.100 1.403817 0.936009 -0.869579 5 C 5 1.9255 1.100 -0.045552 1.376581 -1.109135 6 C 6 1.9255 1.100 -0.732017 -0.660455 0.335090 7 C 7 1.9255 1.100 0.668001 -0.839413 0.775677 8 H 8 1.4430 1.100 0.997970 -1.707604 0.178325 9 H 9 1.4430 1.100 0.692347 -1.193590 1.809301 10 C 10 1.9255 1.100 -1.779558 -1.625970 0.721917 11 H 11 1.4430 1.100 -2.784496 -1.257275 0.526499 12 H 12 1.4430 1.100 -1.614789 -2.501994 0.077915 13 H 13 1.4430 1.100 -1.671817 -1.966282 1.751490 14 H 14 1.4430 1.100 -2.076383 0.480006 -0.860897 15 H 15 1.4430 1.100 -0.272218 1.381445 -2.176601 16 H 16 1.4430 1.100 -0.204559 2.399126 -0.761608 17 H 17 1.4430 1.100 2.071437 1.784693 -1.022881 18 H 18 1.4430 1.100 1.679440 0.178986 -1.609616 19 H 19 1.4430 1.100 2.629109 0.025542 0.670894 20 H 20 1.4430 1.100 1.407356 1.119787 1.290017 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 8.16D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000073 0.000091 -0.000282 Rot= 1.000000 0.000134 0.000108 -0.000015 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5905227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1388. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1394 889. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1388. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1397 1377. Error on total polarization charges = 0.00951 SCF Done: E(RB3LYP) = -274.449331641 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.90326676D+02 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 -0.003552168 0.007055022 0.008539327 2 1 -0.002567267 0.003665668 -0.002066697 3 6 -0.001398404 -0.000178408 0.000378252 4 6 -0.000123006 -0.001340729 -0.000330711 5 6 0.000885475 0.000807859 -0.002087161 6 6 0.003235107 -0.005953380 -0.002751395 7 6 -0.001088204 -0.000628837 -0.000126203 8 1 0.000234882 -0.000181267 0.000219186 9 1 -0.000290696 -0.000307045 -0.000060004 10 6 0.002888965 -0.000687378 -0.000167420 11 1 0.000338748 0.000289885 0.000162560 12 1 -0.000356993 -0.000375438 0.000204472 13 1 0.000541259 -0.000024178 -0.000012531 14 1 0.000686358 -0.001511191 -0.001402950 15 1 0.000214596 -0.000276933 -0.000189371 16 1 0.000552648 0.000222965 -0.000486112 17 1 0.000178450 -0.000264660 -0.000064385 18 1 -0.000034232 -0.000263608 0.000107838 19 1 -0.000138172 -0.000033315 0.000133457 20 1 -0.000207344 -0.000015032 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.008539327 RMS 0.002001113 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.001503( 1) 3 C 1 -0.006369( 2) 2 0.019494( 20) 4 C 3 0.005846( 3) 2 -0.004030( 21) 1 0.009177( 38) 0 5 C 1 0.002509( 4) 4 0.024630( 22) 3 -0.014581( 39) 0 6 C 1 0.002123( 5) 5 -0.017057( 23) 4 -0.023029( 40) 0 7 C 3 0.001574( 6) 4 -0.001459( 24) 6 0.000789( 41) 0 8 H 7 0.000037( 7) 3 0.000027( 25) 6 0.000706( 42) 0 9 H 7 -0.000104( 8) 3 0.000986( 26) 6 -0.000401( 43) 0 10 C 6 -0.001560( 9) 1 0.006125( 27) 2 0.005484( 44) 0 11 H 10 -0.000240( 10) 6 -0.000731( 28) 9 -0.001018( 45) 0 12 H 10 0.000069( 11) 6 0.001133( 29) 11 0.000118( 46) 0 13 H 10 0.000071( 12) 6 -0.000776( 30) 11 -0.000742( 47) 0 14 H 1 0.000711( 13) 5 -0.000048( 31) 6 0.003720( 48) 0 15 H 5 0.000039( 14) 1 -0.000079( 32) 4 -0.000751( 49) 0 16 H 5 -0.000247( 15) 1 0.001520( 33) 4 0.000004( 50) 0 17 H 4 -0.000116( 16) 3 -0.000090( 34) 5 0.000576( 51) 0 18 H 4 0.000074( 17) 3 -0.000513( 35) 5 0.000236( 52) 0 19 H 3 -0.000112( 18) 4 0.000327( 36) 7 -0.000036( 53) 0 20 H 3 0.000012( 19) 4 -0.000060( 37) 7 0.000399( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024630316 RMS 0.006537713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 100 Point Number: 83 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 5.34854 # OF POINTS ALONG THE PATH = 138 # 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 -1.079681 0.490002 -0.423805 2 1 0 -1.286555 0.937197 0.613660 3 6 0 1.598262 0.354446 0.531797 4 6 0 1.403771 0.935427 -0.869718 5 6 0 -0.045185 1.376901 -1.109994 6 6 0 -0.730714 -0.662767 0.334052 7 6 0 0.667574 -0.839691 0.775606 8 1 0 0.999087 -1.708508 0.179332 9 1 0 0.690970 -1.195129 1.808978 10 6 0 -1.778337 -1.626290 0.721814 11 1 0 -2.782837 -1.255909 0.527360 12 1 0 -1.616488 -2.503833 0.078806 13 1 0 -1.669110 -1.966485 1.751379 14 1 0 -2.073319 0.472567 -0.867985 15 1 0 -0.271200 1.379984 -2.177519 16 1 0 -0.201828 2.400255 -0.764090 17 1 0 2.072319 1.783363 -1.023207 18 1 0 1.679277 0.177653 -1.609081 19 1 0 2.628434 0.025405 0.671572 20 1 0 1.406294 1.119703 1.290008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.148526 0.000000 3 C 2.846564 2.944226 0.000000 4 C 2.562181 3.072176 1.529578 0.000000 5 C 1.525656 2.169175 2.538072 1.533657 0.000000 6 C 1.423025 1.716689 2.549108 2.925630 2.591421 7 C 2.501913 2.646163 1.533488 2.529845 2.996129 8 H 3.085206 3.523145 2.176929 2.873093 3.503228 9 H 3.310618 3.144234 2.203532 3.496107 3.959502 10 C 2.505845 2.612473 3.919291 4.384197 3.921542 11 H 2.617950 2.656317 4.667686 4.927623 4.136104 12 H 3.082828 3.497944 4.325457 4.674417 4.352279 13 H 3.333644 3.141994 4.189250 4.973313 4.690716 14 H 1.088539 1.740732 3.931138 3.507762 2.233767 15 H 2.126317 3.002946 3.447755 2.171061 1.091193 16 H 2.129668 2.283717 3.017446 2.175966 1.091531 17 H 3.459360 3.831105 2.164388 1.090647 2.157908 18 H 3.018988 3.783337 2.149693 1.093976 2.158946 19 H 3.894331 4.020181 1.090440 2.168758 3.485506 20 H 3.084437 2.782480 1.094237 2.167575 2.816550 6 7 8 9 10 6 C 0.000000 7 C 1.476984 0.000000 8 H 2.027246 1.104666 0.000000 9 H 2.116602 1.093043 1.736157 0.000000 10 C 1.475212 2.569848 2.831101 2.732271 0.000000 11 H 2.144853 3.484279 3.824777 3.703185 1.088124 12 H 2.058949 2.910643 2.735668 3.167107 1.099880 13 H 2.142214 2.771623 3.107597 2.483603 1.089801 14 H 2.129897 3.454838 3.910708 4.193880 2.649467 15 H 3.269859 3.811719 4.087439 4.842431 4.440190 16 H 3.296625 3.691040 4.383397 4.510494 4.572347 17 H 3.960139 3.476988 3.845918 4.335991 5.431242 18 H 3.207823 2.783031 2.686760 3.813713 4.543389 19 H 3.445486 2.145736 2.429717 2.556788 4.706406 20 H 2.942423 2.156280 3.065648 2.477795 4.243254 11 12 13 14 15 11 H 0.000000 12 H 1.766037 0.000000 13 H 1.800981 1.757559 0.000000 14 H 2.331958 3.156590 3.601864 0.000000 15 H 4.535705 4.688799 5.346892 2.405393 0.000000 16 H 4.658002 5.173182 5.248707 2.688727 1.744576 17 H 5.934136 5.762099 5.979798 4.350700 2.643337 18 H 5.150722 4.571804 5.205930 3.836427 2.360738 19 H 5.562770 4.976724 4.858240 4.967561 4.284866 20 H 4.875857 4.871780 4.381271 4.145290 3.860762 16 17 18 19 20 16 H 0.000000 17 H 2.370536 0.000000 18 H 3.031918 1.753863 0.000000 19 H 3.963763 2.504387 2.474966 0.000000 20 H 2.906061 2.496998 3.060506 1.753162 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3492062 2.2131747 1.5934300 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.9135918765 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.079681 0.490002 -0.423805 2 H 2 1.4430 1.100 -1.286555 0.937197 0.613660 3 C 3 1.9255 1.100 1.598262 0.354446 0.531797 4 C 4 1.9255 1.100 1.403771 0.935427 -0.869718 5 C 5 1.9255 1.100 -0.045185 1.376901 -1.109994 6 C 6 1.9255 1.100 -0.730714 -0.662767 0.334052 7 C 7 1.9255 1.100 0.667574 -0.839691 0.775606 8 H 8 1.4430 1.100 0.999087 -1.708508 0.179332 9 H 9 1.4430 1.100 0.690970 -1.195129 1.808978 10 C 10 1.9255 1.100 -1.778337 -1.626290 0.721814 11 H 11 1.4430 1.100 -2.782837 -1.255909 0.527360 12 H 12 1.4430 1.100 -1.616488 -2.503833 0.078806 13 H 13 1.4430 1.100 -1.669110 -1.966485 1.751379 14 H 14 1.4430 1.100 -2.073319 0.472567 -0.867985 15 H 15 1.4430 1.100 -0.271200 1.379984 -2.177519 16 H 16 1.4430 1.100 -0.201828 2.400255 -0.764090 17 H 17 1.4430 1.100 2.072319 1.783363 -1.023207 18 H 18 1.4430 1.100 1.679277 0.177653 -1.609081 19 H 19 1.4430 1.100 2.628434 0.025405 0.671572 20 H 20 1.4430 1.100 1.406294 1.119703 1.290008 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 8.09D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000077 0.000066 -0.000292 Rot= 1.000000 0.000138 0.000112 -0.000020 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5930508. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1398. Iteration 1 A*A^-1 deviation from orthogonality is 1.42D-15 for 1397 1390. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1398. Iteration 1 A^-1*A deviation from orthogonality is 1.30D-15 for 1405 1391. Error on total polarization charges = 0.00952 SCF Done: E(RB3LYP) = -274.449762798 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.90688140D+02 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 -0.003460728 0.006800667 0.007816718 2 1 -0.002493232 0.003259634 -0.001895735 3 6 -0.001364714 -0.000216369 0.000408242 4 6 -0.000088682 -0.001416126 -0.000324625 5 6 0.000856784 0.000684145 -0.001968690 6 6 0.002892833 -0.004843300 -0.002053881 7 6 -0.000899526 -0.000709812 -0.000246294 8 1 0.000222749 -0.000173512 0.000195643 9 1 -0.000262233 -0.000300462 -0.000067470 10 6 0.002865430 -0.000848595 -0.000336013 11 1 0.000322534 0.000252366 0.000179458 12 1 -0.000325172 -0.000349515 0.000164214 13 1 0.000533581 -0.000051991 -0.000032279 14 1 0.000697806 -0.001441274 -0.001334945 15 1 0.000184646 -0.000303522 -0.000175531 16 1 0.000526571 0.000218452 -0.000500058 17 1 0.000170503 -0.000263636 -0.000065996 18 1 -0.000030159 -0.000265063 0.000105661 19 1 -0.000129877 -0.000019301 0.000136642 20 1 -0.000219113 -0.000012785 -0.000005060 ------------------------------------------------------------------- Cartesian Forces: Max 0.007816718 RMS 0.001834252 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.001428( 1) 3 C 1 -0.006175( 2) 2 0.020516( 20) 4 C 3 0.005891( 3) 2 -0.003341( 21) 1 0.007536( 38) 0 5 C 1 0.002306( 4) 4 0.024772( 22) 3 -0.012675( 39) 0 6 C 1 0.002073( 5) 5 -0.018349( 23) 4 -0.021779( 40) 0 7 C 3 0.001475( 6) 4 -0.001736( 24) 6 0.001648( 41) 0 8 H 7 0.000044( 7) 3 0.000017( 25) 6 0.000656( 42) 0 9 H 7 -0.000123( 8) 3 0.000949( 26) 6 -0.000470( 43) 0 10 C 6 -0.001424( 9) 1 0.005634( 27) 2 0.006207( 44) 0 11 H 10 -0.000237( 10) 6 -0.000643( 28) 9 -0.001107( 45) 0 12 H 10 0.000084( 11) 6 0.001022( 29) 11 0.000089( 46) 0 13 H 10 0.000064( 12) 6 -0.000719( 30) 11 -0.000781( 47) 0 14 H 1 0.000644( 13) 5 -0.000068( 31) 6 0.003592( 48) 0 15 H 5 0.000023( 14) 1 -0.000159( 32) 4 -0.000739( 49) 0 16 H 5 -0.000255( 15) 1 0.001490( 33) 4 -0.000047( 50) 0 17 H 4 -0.000119( 16) 3 -0.000080( 34) 5 0.000564( 51) 0 18 H 4 0.000078( 17) 3 -0.000514( 35) 5 0.000230( 52) 0 19 H 3 -0.000109( 18) 4 0.000320( 36) 7 -0.000005( 53) 0 20 H 3 0.000011( 19) 4 -0.000075( 37) 7 0.000420( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024771617 RMS 0.006471314 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 100 Point Number: 84 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 5.41299 # OF POINTS ALONG THE PATH = 139 # 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 -1.081205 0.493052 -0.420357 2 1 0 -1.300038 0.954285 0.603939 3 6 0 1.597646 0.354336 0.531989 4 6 0 1.403736 0.934758 -0.869864 5 6 0 -0.044801 1.377193 -1.110867 6 6 0 -0.729456 -0.664772 0.333236 7 6 0 0.667197 -0.840026 0.775474 8 1 0 1.000223 -1.709445 0.180286 9 1 0 0.689633 -1.196760 1.808588 10 6 0 -1.777023 -1.626706 0.721631 11 1 0 -2.781130 -1.254637 0.528385 12 1 0 -1.618141 -2.505675 0.079542 13 1 0 -1.666210 -1.966863 1.751151 14 1 0 -2.069998 0.464881 -0.875323 15 1 0 -0.270256 1.378260 -2.178441 16 1 0 -0.199006 2.401455 -0.766852 17 1 0 2.073235 1.781920 -1.023574 18 1 0 1.679115 0.176192 -1.608512 19 1 0 2.627747 0.025338 0.672333 20 1 0 1.405070 1.119624 1.289970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.144467 0.000000 3 C 2.846480 2.960015 0.000000 4 C 2.563609 3.079427 1.529603 0.000000 5 C 1.527299 2.166802 2.538276 1.533652 0.000000 6 C 1.425548 1.737870 2.548233 2.925142 2.593031 7 C 2.502802 2.668144 1.533467 2.529720 2.996879 8 H 3.089354 3.544876 2.177109 2.873578 3.505209 9 H 3.310518 3.168118 2.204562 3.496773 3.960789 10 C 2.506327 2.627334 3.917765 4.383056 3.921996 11 H 2.616157 2.660579 4.665028 4.925612 4.135357 12 H 3.087161 3.513902 4.327316 4.676504 4.355358 13 H 3.332996 3.159634 4.186535 4.971287 4.690717 14 H 1.088807 1.737978 3.929931 3.505373 2.233656 15 H 2.128871 2.996972 3.447305 2.170556 1.091121 16 H 2.130806 2.277199 3.017556 2.174993 1.091439 17 H 3.460569 3.835720 2.164246 1.090660 2.158124 18 H 3.021834 3.791533 2.149446 1.094009 2.159153 19 H 3.894746 4.036721 1.090433 2.168783 3.485660 20 H 3.082105 2.795637 1.094205 2.167732 2.816467 6 7 8 9 10 6 C 0.000000 7 C 1.475442 0.000000 8 H 2.026457 1.105009 0.000000 9 H 2.115062 1.093200 1.735131 0.000000 10 C 1.474301 2.568264 2.830724 2.729601 0.000000 11 H 2.143686 3.481941 3.824481 3.699792 1.088122 12 H 2.059865 2.912298 2.738606 3.166809 1.100049 13 H 2.140895 2.768844 3.105438 2.479184 1.089908 14 H 2.129268 3.452557 3.907462 4.192850 2.647797 15 H 3.270071 3.811197 4.087987 4.842367 4.439660 16 H 3.300503 3.692733 4.385741 4.513283 4.575128 17 H 3.960090 3.476797 3.845812 4.336823 5.430374 18 H 3.206061 2.782098 2.686322 3.813220 4.541465 19 H 3.444133 2.145518 2.429078 2.557516 4.704645 20 H 2.942042 2.156244 3.065768 2.479204 4.241586 11 12 13 14 15 11 H 0.000000 12 H 1.766097 0.000000 13 H 1.801518 1.756959 0.000000 14 H 2.330847 3.152799 3.602053 0.000000 15 H 4.534704 4.690441 5.346048 2.402384 0.000000 16 H 4.659615 5.177862 5.251212 2.694939 1.744875 17 H 5.932463 5.764252 5.977953 4.350052 2.643598 18 H 5.148533 4.573166 5.203002 3.831026 2.360050 19 H 5.560127 4.978453 4.854975 4.965606 4.284359 20 H 4.872515 4.873165 4.378567 4.146478 3.860503 16 17 18 19 20 16 H 0.000000 17 H 2.369137 0.000000 18 H 3.031094 1.753809 0.000000 19 H 3.963296 2.503830 2.474857 0.000000 20 H 2.906315 2.497512 3.060451 1.753246 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3455684 2.2132640 1.5934465 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.8554626303 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.081205 0.493052 -0.420357 2 H 2 1.4430 1.100 -1.300038 0.954285 0.603939 3 C 3 1.9255 1.100 1.597646 0.354336 0.531989 4 C 4 1.9255 1.100 1.403736 0.934758 -0.869864 5 C 5 1.9255 1.100 -0.044801 1.377193 -1.110867 6 C 6 1.9255 1.100 -0.729456 -0.664772 0.333236 7 C 7 1.9255 1.100 0.667197 -0.840026 0.775474 8 H 8 1.4430 1.100 1.000223 -1.709445 0.180286 9 H 9 1.4430 1.100 0.689633 -1.196760 1.808588 10 C 10 1.9255 1.100 -1.777023 -1.626706 0.721631 11 H 11 1.4430 1.100 -2.781130 -1.254637 0.528385 12 H 12 1.4430 1.100 -1.618141 -2.505675 0.079542 13 H 13 1.4430 1.100 -1.666210 -1.966863 1.751151 14 H 14 1.4430 1.100 -2.069998 0.464881 -0.875323 15 H 15 1.4430 1.100 -0.270256 1.378260 -2.178441 16 H 16 1.4430 1.100 -0.199006 2.401455 -0.766852 17 H 17 1.4430 1.100 2.073235 1.781920 -1.023574 18 H 18 1.4430 1.100 1.679115 0.176192 -1.608512 19 H 19 1.4430 1.100 2.627747 0.025338 0.672333 20 H 20 1.4430 1.100 1.405070 1.119624 1.289970 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 8.02D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000080 0.000037 -0.000302 Rot= 1.000000 0.000142 0.000116 -0.000026 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5938947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1385. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1349 938. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1385. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1401 952. Error on total polarization charges = 0.00952 SCF Done: E(RB3LYP) = -274.450158028 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.90333224D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=653394286. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 1.30D-01 9.35D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 7.84D-03 1.54D-02. 57 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 7.28D-05 1.72D-03. 57 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 2.32D-07 8.08D-05. 57 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 3.00D-10 1.75D-06. 32 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 3.27D-13 7.85D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 3.97D-16 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 319 with 63 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 -0.003334596 0.006452311 0.007025306 2 1 -0.002378671 0.002838734 -0.001709115 3 6 -0.001316588 -0.000245047 0.000438075 4 6 -0.000056960 -0.001489677 -0.000313223 5 6 0.000811799 0.000563983 -0.001816761 6 6 0.002525675 -0.003736179 -0.001403804 7 6 -0.000709126 -0.000764730 -0.000352129 8 1 0.000203886 -0.000162791 0.000167751 9 1 -0.000230815 -0.000288552 -0.000073316 10 6 0.002815201 -0.000972477 -0.000478723 11 1 0.000301846 0.000208747 0.000193219 12 1 -0.000282818 -0.000314472 0.000118749 13 1 0.000520590 -0.000080500 -0.000051310 14 1 0.000698846 -0.001354357 -0.001248345 15 1 0.000154881 -0.000324103 -0.000158574 16 1 0.000495292 0.000210780 -0.000504934 17 1 0.000161113 -0.000261685 -0.000068110 18 1 -0.000027713 -0.000265608 0.000102748 19 1 -0.000120224 -0.000002983 0.000141796 20 1 -0.000231617 -0.000011393 -0.000009300 ------------------------------------------------------------------- Cartesian Forces: Max 0.007025306 RMS 0.001661731 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.001337( 1) 3 C 1 -0.005928( 2) 2 0.021205( 20) 4 C 3 0.005864( 3) 2 -0.002651( 21) 1 0.005881( 38) 0 5 C 1 0.002083( 4) 4 0.024672( 22) 3 -0.010761( 39) 0 6 C 1 0.001972( 5) 5 -0.019415( 23) 4 -0.020365( 40) 0 7 C 3 0.001353( 6) 4 -0.001996( 24) 6 0.002429( 41) 0 8 H 7 0.000050( 7) 3 0.000010( 25) 6 0.000589( 42) 0 9 H 7 -0.000141( 8) 3 0.000897( 26) 6 -0.000530( 43) 0 10 C 6 -0.001298( 9) 1 0.005117( 27) 2 0.006835( 44) 0 11 H 10 -0.000232( 10) 6 -0.000541( 28) 9 -0.001182( 45) 0 12 H 10 0.000097( 11) 6 0.000881( 29) 11 0.000058( 46) 0 13 H 10 0.000057( 12) 6 -0.000653( 30) 11 -0.000813( 47) 0 14 H 1 0.000569( 13) 5 -0.000083( 31) 6 0.003416( 48) 0 15 H 5 0.000006( 14) 1 -0.000229( 32) 4 -0.000717( 49) 0 16 H 5 -0.000258( 15) 1 0.001440( 33) 4 -0.000091( 50) 0 17 H 4 -0.000122( 16) 3 -0.000068( 34) 5 0.000550( 51) 0 18 H 4 0.000081( 17) 3 -0.000512( 35) 5 0.000226( 52) 0 19 H 3 -0.000105( 18) 4 0.000315( 36) 7 0.000032( 53) 0 20 H 3 0.000010( 19) 4 -0.000088( 37) 7 0.000442( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024672022 RMS 0.006374230 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 100 Point Number: 85 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 5.47744 # OF POINTS ALONG THE PATH = 140 # 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 -1.082822 0.496236 -0.416962 2 1 0 -1.314161 0.970543 0.594350 3 6 0 1.596990 0.354202 0.532218 4 6 0 1.403712 0.933978 -0.870021 5 6 0 -0.044402 1.377454 -1.111749 6 6 0 -0.728257 -0.666422 0.332660 7 6 0 0.666879 -0.840422 0.775273 8 1 0 1.001368 -1.710414 0.181174 9 1 0 0.688343 -1.198477 1.808124 10 6 0 -1.775599 -1.627222 0.721358 11 1 0 -2.779378 -1.253511 0.529596 12 1 0 -1.619692 -2.507478 0.080078 13 1 0 -1.663091 -1.967453 1.750786 14 1 0 -2.066317 0.456932 -0.882872 15 1 0 -0.269398 1.376245 -2.179353 16 1 0 -0.196090 2.402726 -0.769908 17 1 0 2.074187 1.780335 -1.023997 18 1 0 1.678947 0.174571 -1.607903 19 1 0 2.627048 0.025371 0.673215 20 1 0 1.403632 1.119546 1.289900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.140718 0.000000 3 C 2.846490 2.976329 0.000000 4 C 2.565099 3.087483 1.529630 0.000000 5 C 1.528918 2.165326 2.538472 1.533668 0.000000 6 C 1.428083 1.758243 2.547209 2.924553 2.594495 7 C 2.503903 2.690138 1.533399 2.529508 2.997624 8 H 3.093690 3.566499 2.177301 2.873970 3.507166 9 H 3.310601 3.191851 2.205536 3.497367 3.962069 10 C 2.506947 2.641484 3.916143 4.381809 3.922423 11 H 2.614553 2.664108 4.662333 4.923645 4.134741 12 H 3.091533 3.529087 4.329052 4.678384 4.358290 13 H 3.332507 3.176620 4.183673 4.969126 4.690700 14 H 1.088981 1.735431 3.928467 3.502690 2.233357 15 H 2.131220 2.991581 3.446824 2.170080 1.091056 16 H 2.132034 2.272099 3.017800 2.174077 1.091350 17 H 3.461807 3.841317 2.164111 1.090672 2.158340 18 H 3.024760 3.800287 2.149209 1.094040 2.159404 19 H 3.895296 4.053726 1.090426 2.168799 3.485809 20 H 3.079667 2.809340 1.094176 2.167878 2.816245 6 7 8 9 10 6 C 0.000000 7 C 1.473969 0.000000 8 H 2.025949 1.105316 0.000000 9 H 2.113488 1.093364 1.734079 0.000000 10 C 1.473482 2.566643 2.830241 2.726883 0.000000 11 H 2.142558 3.479610 3.824160 3.696316 1.088120 12 H 2.061054 2.913894 2.741438 3.166489 1.100182 13 H 2.139551 2.765969 3.103078 2.474642 1.090017 14 H 2.128344 3.450062 3.903879 4.191657 2.646086 15 H 3.270054 3.810518 4.088325 4.842152 4.438872 16 H 3.304319 3.694633 4.388210 4.516318 4.578122 17 H 3.959903 3.476530 3.845609 4.337602 5.429417 18 H 3.204323 2.781011 2.685718 3.812584 4.539362 19 H 3.442764 2.145292 2.428557 2.558203 4.702838 20 H 2.941249 2.156183 3.065904 2.480610 4.239751 11 12 13 14 15 11 H 0.000000 12 H 1.766175 0.000000 13 H 1.801976 1.756353 0.000000 14 H 2.330051 3.148726 3.602276 0.000000 15 H 4.533654 4.691655 5.344969 2.398941 0.000000 16 H 4.661561 5.182588 5.253994 2.701226 1.745156 17 H 5.930849 5.766200 5.976001 4.349147 2.643960 18 H 5.146356 4.574241 5.199834 3.825231 2.359369 19 H 5.557482 4.980154 4.851577 4.963398 4.283853 20 H 4.868988 4.874368 4.375703 4.147354 3.860135 16 17 18 19 20 16 H 0.000000 17 H 2.367718 0.000000 18 H 3.030292 1.753750 0.000000 19 H 3.962894 2.503214 2.474804 0.000000 20 H 2.906626 2.498081 3.060399 1.753358 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3416928 2.2134375 1.5934927 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.7979394881 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.082822 0.496236 -0.416962 2 H 2 1.4430 1.100 -1.314161 0.970543 0.594350 3 C 3 1.9255 1.100 1.596990 0.354202 0.532218 4 C 4 1.9255 1.100 1.403712 0.933978 -0.870021 5 C 5 1.9255 1.100 -0.044402 1.377454 -1.111749 6 C 6 1.9255 1.100 -0.728257 -0.666422 0.332660 7 C 7 1.9255 1.100 0.666879 -0.840422 0.775273 8 H 8 1.4430 1.100 1.001368 -1.710414 0.181174 9 H 9 1.4430 1.100 0.688343 -1.198477 1.808124 10 C 10 1.9255 1.100 -1.775599 -1.627222 0.721358 11 H 11 1.4430 1.100 -2.779378 -1.253511 0.529596 12 H 12 1.4430 1.100 -1.619692 -2.507478 0.080078 13 H 13 1.4430 1.100 -1.663091 -1.967453 1.750786 14 H 14 1.4430 1.100 -2.066317 0.456932 -0.882872 15 H 15 1.4430 1.100 -0.269398 1.376245 -2.179353 16 H 16 1.4430 1.100 -0.196090 2.402726 -0.769908 17 H 17 1.4430 1.100 2.074187 1.780335 -1.023997 18 H 18 1.4430 1.100 1.678947 0.174571 -1.607903 19 H 19 1.4430 1.100 2.627048 0.025371 0.673215 20 H 20 1.4430 1.100 1.403632 1.119546 1.289900 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.95D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000081 0.000004 -0.000312 Rot= 1.000000 0.000147 0.000121 -0.000033 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5913648. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 810. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1395 892. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 810. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-15 for 1004 488. Error on total polarization charges = 0.00953 SCF Done: E(RB3LYP) = -274.450515415 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.89903429D+02 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 -0.003098133 0.005991680 0.006191628 2 1 -0.002234341 0.002442536 -0.001487156 3 6 -0.001251234 -0.000263104 0.000465200 4 6 -0.000031065 -0.001556536 -0.000294929 5 6 0.000749270 0.000447229 -0.001631825 6 6 0.002144385 -0.002677769 -0.000828141 7 6 -0.000526970 -0.000785420 -0.000434950 8 1 0.000176787 -0.000150749 0.000132617 9 1 -0.000195988 -0.000271720 -0.000077375 10 6 0.002737345 -0.001048730 -0.000588417 11 1 0.000275867 0.000159565 0.000202544 12 1 -0.000228310 -0.000272658 0.000065554 13 1 0.000502179 -0.000110233 -0.000068819 14 1 0.000623149 -0.001248491 -0.001170974 15 1 0.000126215 -0.000336948 -0.000140399 16 1 0.000459724 0.000201608 -0.000498971 17 1 0.000150540 -0.000258573 -0.000070866 18 1 -0.000027154 -0.000265816 0.000098823 19 1 -0.000109522 0.000015341 0.000148953 20 1 -0.000242742 -0.000011212 -0.000012498 ------------------------------------------------------------------- Cartesian Forces: Max 0.006191628 RMS 0.001484579 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.001206( 1) 3 C 1 -0.005639( 2) 2 0.021579( 20) 4 C 3 0.005762( 3) 2 -0.001993( 21) 1 0.004308( 38) 0 5 C 1 0.001843( 4) 4 0.024301( 22) 3 -0.008963( 39) 0 6 C 1 0.001823( 5) 5 -0.020198( 23) 4 -0.018896( 40) 0 7 C 3 0.001211( 6) 4 -0.002242( 24) 6 0.003092( 41) 0 8 H 7 0.000059( 7) 3 0.000009( 25) 6 0.000502( 42) 0 9 H 7 -0.000156( 8) 3 0.000831( 26) 6 -0.000582( 43) 0 10 C 6 -0.001190( 9) 1 0.004577( 27) 2 0.007351( 44) 0 11 H 10 -0.000223( 10) 6 -0.000426( 28) 9 -0.001240( 45) 0 12 H 10 0.000113( 11) 6 0.000708( 29) 11 0.000029( 46) 0 13 H 10 0.000051( 12) 6 -0.000578( 30) 11 -0.000839( 47) 0 14 H 1 0.000553( 13) 5 -0.000090( 31) 6 0.003144( 48) 0 15 H 5 -0.000009( 14) 1 -0.000287( 32) 4 -0.000686( 49) 0 16 H 5 -0.000254( 15) 1 0.001372( 33) 4 -0.000127( 50) 0 17 H 4 -0.000125( 16) 3 -0.000054( 34) 5 0.000534( 51) 0 18 H 4 0.000084( 17) 3 -0.000507( 35) 5 0.000225( 52) 0 19 H 3 -0.000101( 18) 4 0.000312( 36) 7 0.000075( 53) 0 20 H 3 0.000009( 19) 4 -0.000097( 37) 7 0.000463( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024300709 RMS 0.006247972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 100 Point Number: 86 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 5.54188 # OF POINTS ALONG THE PATH = 141 # 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 -1.084507 0.499517 -0.413641 2 1 0 -1.328868 0.986115 0.585033 3 6 0 1.596299 0.354045 0.532488 4 6 0 1.403699 0.933070 -0.870183 5 6 0 -0.043995 1.377682 -1.112626 6 6 0 -0.727131 -0.667695 0.332320 7 6 0 0.666618 -0.840865 0.775010 8 1 0 1.002429 -1.711392 0.181913 9 1 0 0.687147 -1.200277 1.807584 10 6 0 -1.774056 -1.627829 0.721001 11 1 0 -2.777605 -1.252597 0.530994 12 1 0 -1.621025 -2.509168 0.080307 13 1 0 -1.659738 -1.968325 1.750259 14 1 0 -2.062560 0.448812 -0.890656 15 1 0 -0.268618 1.373933 -2.180248 16 1 0 -0.193085 2.404069 -0.773252 17 1 0 2.075177 1.778585 -1.024493 18 1 0 1.678753 0.172760 -1.607247 19 1 0 2.626344 0.025532 0.674251 20 1 0 1.401959 1.119464 1.289804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.137471 0.000000 3 C 2.846584 2.993138 0.000000 4 C 2.566625 3.096351 1.529657 0.000000 5 C 1.530496 2.164779 2.538660 1.533713 0.000000 6 C 1.430580 1.777931 2.546045 2.923849 2.595787 7 C 2.505185 2.712179 1.533276 2.529189 2.998348 8 H 3.098080 3.588035 2.177525 2.874213 3.509018 9 H 3.310875 3.215471 2.206433 3.497864 3.963340 10 C 2.507687 2.655068 3.914417 4.380433 3.922804 11 H 2.613201 2.667132 4.659650 4.921761 4.134304 12 H 3.095807 3.543601 4.330546 4.679891 4.360930 13 H 3.332206 3.193108 4.180688 4.966835 4.690682 14 H 1.089359 1.733395 3.927030 3.499982 2.233086 15 H 2.133350 2.986857 3.446305 2.169625 1.091003 16 H 2.133371 2.268378 3.018186 2.173235 1.091272 17 H 3.463056 3.847870 2.163984 1.090684 2.158560 18 H 3.027717 3.809648 2.148983 1.094070 2.159710 19 H 3.895970 4.071164 1.090418 2.168817 3.485964 20 H 3.077104 2.823455 1.094149 2.168016 2.815871 6 7 8 9 10 6 C 0.000000 7 C 1.472583 0.000000 8 H 2.025661 1.105599 0.000000 9 H 2.111925 1.093529 1.733045 0.000000 10 C 1.472747 2.564980 2.829571 2.724148 0.000000 11 H 2.141501 3.477318 3.823743 3.692820 1.088123 12 H 2.062421 2.915331 2.743954 3.166123 1.100302 13 H 2.138211 2.763008 3.100462 2.470031 1.090128 14 H 2.127352 3.447626 3.900133 4.190570 2.644449 15 H 3.269783 3.809666 4.088348 4.841781 4.437811 16 H 3.308055 3.696729 4.390741 4.519606 4.581317 17 H 3.959565 3.476172 3.845275 4.338307 5.428352 18 H 3.202586 2.779748 2.684871 3.811769 4.537042 19 H 3.441406 2.145069 2.428251 2.558816 4.700991 20 H 2.940024 2.156069 3.066071 2.481986 4.237716 11 12 13 14 15 11 H 0.000000 12 H 1.766286 0.000000 13 H 1.802359 1.755776 0.000000 14 H 2.329629 3.144419 3.602672 0.000000 15 H 4.532605 4.692290 5.343668 2.395230 0.000000 16 H 4.663905 5.187242 5.257092 2.707720 1.745429 17 H 5.929342 5.767783 5.973958 4.348227 2.644407 18 H 5.144204 4.574834 5.196404 3.819310 2.358686 19 H 5.554890 4.981728 4.848068 4.961242 4.283358 20 H 4.865308 4.875273 4.372694 4.148141 3.859643 16 17 18 19 20 16 H 0.000000 17 H 2.366297 0.000000 18 H 3.029532 1.753691 0.000000 19 H 3.962560 2.502541 2.474842 0.000000 20 H 2.906988 2.498726 3.060354 1.753485 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3375600 2.2137113 1.5935794 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.7400000463 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.084507 0.499517 -0.413641 2 H 2 1.4430 1.100 -1.328868 0.986115 0.585033 3 C 3 1.9255 1.100 1.596299 0.354045 0.532488 4 C 4 1.9255 1.100 1.403699 0.933070 -0.870183 5 C 5 1.9255 1.100 -0.043995 1.377682 -1.112626 6 C 6 1.9255 1.100 -0.727131 -0.667695 0.332320 7 C 7 1.9255 1.100 0.666618 -0.840865 0.775010 8 H 8 1.4430 1.100 1.002429 -1.711392 0.181913 9 H 9 1.4430 1.100 0.687147 -1.200277 1.807584 10 C 10 1.9255 1.100 -1.774056 -1.627829 0.721001 11 H 11 1.4430 1.100 -2.777605 -1.252597 0.530994 12 H 12 1.4430 1.100 -1.621025 -2.509168 0.080307 13 H 13 1.4430 1.100 -1.659738 -1.968325 1.750259 14 H 14 1.4430 1.100 -2.062560 0.448812 -0.890656 15 H 15 1.4430 1.100 -0.268618 1.373933 -2.180248 16 H 16 1.4430 1.100 -0.193085 2.404069 -0.773252 17 H 17 1.4430 1.100 2.075177 1.778585 -1.024493 18 H 18 1.4430 1.100 1.678753 0.172760 -1.607247 19 H 19 1.4430 1.100 2.626344 0.025532 0.674251 20 H 20 1.4430 1.100 1.401959 1.119464 1.289804 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.88D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000085 -0.000026 -0.000323 Rot= 1.000000 0.000149 0.000125 -0.000040 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5896812. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1397. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1363 890. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1397. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 1116 869. Error on total polarization charges = 0.00953 SCF Done: E(RB3LYP) = -274.450833925 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.89632628D+02 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 -0.002953460 0.005496871 0.005330632 2 1 -0.002042913 0.002017345 -0.001323795 3 6 -0.001169555 -0.000271108 0.000488625 4 6 -0.000010114 -0.001612921 -0.000271412 5 6 0.000676681 0.000334559 -0.001427097 6 6 0.001751415 -0.001678615 -0.000301624 7 6 -0.000355458 -0.000785005 -0.000509559 8 1 0.000146921 -0.000131289 0.000098675 9 1 -0.000161443 -0.000252469 -0.000080381 10 6 0.002633215 -0.001090450 -0.000674963 11 1 0.000249551 0.000106185 0.000206668 12 1 -0.000168725 -0.000219000 0.000014559 13 1 0.000480215 -0.000140458 -0.000086934 14 1 0.000644625 -0.001123145 -0.001024218 15 1 0.000099429 -0.000340373 -0.000119221 16 1 0.000419475 0.000184769 -0.000482739 17 1 0.000138323 -0.000254704 -0.000074530 18 1 -0.000029110 -0.000264096 0.000095339 19 1 -0.000097817 0.000033384 0.000156404 20 1 -0.000251254 -0.000009479 -0.000014430 ------------------------------------------------------------------- Cartesian Forces: Max 0.005496871 RMS 0.001316821 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.001130( 1) 3 C 1 -0.005305( 2) 2 0.021580( 20) 4 C 3 0.005582( 3) 2 -0.001368( 21) 1 0.002837( 38) 0 5 C 1 0.001590( 4) 4 0.023690( 22) 3 -0.007222( 39) 0 6 C 1 0.001651( 5) 5 -0.020691( 23) 4 -0.017272( 40) 0 7 C 3 0.001055( 6) 4 -0.002484( 24) 6 0.003653( 41) 0 8 H 7 0.000061( 7) 3 0.000004( 25) 6 0.000408( 42) 0 9 H 7 -0.000169( 8) 3 0.000761( 26) 6 -0.000624( 43) 0 10 C 6 -0.001094( 9) 1 0.004015( 27) 2 0.007756( 44) 0 11 H 10 -0.000215( 10) 6 -0.000304( 28) 9 -0.001285( 45) 0 12 H 10 0.000119( 11) 6 0.000515( 29) 11 -0.000003( 46) 0 13 H 10 0.000045( 12) 6 -0.000497( 30) 11 -0.000861( 47) 0 14 H 1 0.000416( 13) 5 -0.000095( 31) 6 0.002893( 48) 0 15 H 5 -0.000025( 14) 1 -0.000329( 32) 4 -0.000642( 49) 0 16 H 5 -0.000249( 15) 1 0.001279( 33) 4 -0.000151( 50) 0 17 H 4 -0.000128( 16) 3 -0.000037( 34) 5 0.000515( 51) 0 18 H 4 0.000085( 17) 3 -0.000499( 35) 5 0.000228( 52) 0 19 H 3 -0.000095( 18) 4 0.000309( 36) 7 0.000118( 53) 0 20 H 3 0.000010( 19) 4 -0.000106( 37) 7 0.000478( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023690181 RMS 0.006078716 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 100 Point Number: 87 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06445 NET REACTION COORDINATE UP TO THIS POINT = 5.60633 # OF POINTS ALONG THE PATH = 142 # 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 -1.086287 0.502902 -0.410424 2 1 0 -1.344063 1.000758 0.575885 3 6 0 1.595570 0.353867 0.532810 4 6 0 1.403694 0.932002 -0.870352 5 6 0 -0.043582 1.377866 -1.113486 6 6 0 -0.726103 -0.668526 0.332250 7 6 0 0.666426 -0.841357 0.774671 8 1 0 1.003393 -1.712352 0.182469 9 1 0 0.686057 -1.202171 1.806949 10 6 0 -1.772373 -1.628533 0.720549 11 1 0 -2.775813 -1.251974 0.532598 12 1 0 -1.622051 -2.510667 0.080152 13 1 0 -1.656104 -1.969558 1.749528 14 1 0 -2.058531 0.440576 -0.898515 15 1 0 -0.267927 1.371310 -2.181108 16 1 0 -0.189988 2.405472 -0.776885 17 1 0 2.076208 1.776628 -1.025091 18 1 0 1.678508 0.170709 -1.606529 19 1 0 2.625638 0.025853 0.675492 20 1 0 1.400003 1.119386 1.289677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.134511 0.000000 3 C 2.846798 3.010277 0.000000 4 C 2.568202 3.105881 1.529679 0.000000 5 C 1.532022 2.165049 2.538835 1.533791 0.000000 6 C 1.433018 1.796591 2.544734 2.923008 2.596865 7 C 2.506688 2.734039 1.533090 2.528728 2.999033 8 H 3.102521 3.609195 2.177768 2.874245 3.510713 9 H 3.311377 3.238796 2.207238 3.498233 3.964581 10 C 2.508552 2.667873 3.912569 4.378894 3.923116 11 H 2.612160 2.669566 4.657007 4.919990 4.134095 12 H 3.099888 3.557124 4.331690 4.680872 4.363144 13 H 3.332138 3.208985 4.177570 4.964392 4.690664 14 H 1.089668 1.731509 3.925387 3.497040 2.232654 15 H 2.135221 2.982682 3.445745 2.169191 1.090958 16 H 2.134810 2.266076 3.018709 2.172480 1.091196 17 H 3.464328 3.855302 2.163866 1.090694 2.158781 18 H 3.030695 3.819405 2.148766 1.094097 2.160072 19 H 3.896816 4.088874 1.090409 2.168844 3.486132 20 H 3.074416 2.837863 1.094128 2.168145 2.815305 6 7 8 9 10 6 C 0.000000 7 C 1.471306 0.000000 8 H 2.025627 1.105841 0.000000 9 H 2.110381 1.093696 1.732029 0.000000 10 C 1.472098 2.563263 2.828681 2.721384 0.000000 11 H 2.140529 3.475085 3.823210 3.689308 1.088124 12 H 2.063919 2.916518 2.746039 3.165652 1.100393 13 H 2.136882 2.759951 3.097540 2.465339 1.090236 14 H 2.126089 3.445038 3.896024 4.189381 2.642814 15 H 3.269224 3.808614 4.087998 4.841228 4.436444 16 H 3.311655 3.699009 4.393289 4.523134 4.584697 17 H 3.959053 3.475698 3.844752 4.338919 5.427150 18 H 3.200833 2.778255 2.683694 3.810721 4.534440 19 H 3.440079 2.144855 2.428191 2.559339 4.699099 20 H 2.938302 2.155894 3.066260 2.483327 4.235438 11 12 13 14 15 11 H 0.000000 12 H 1.766404 0.000000 13 H 1.802664 1.755214 0.000000 14 H 2.329657 3.139767 3.603169 0.000000 15 H 4.531591 4.692195 5.342129 2.391145 0.000000 16 H 4.666706 5.191699 5.260527 2.714233 1.745682 17 H 5.927979 5.768846 5.971815 4.347082 2.644925 18 H 5.142069 4.574753 5.192639 3.813079 2.358006 19 H 5.552381 4.983094 4.844433 4.958924 4.282889 20 H 4.861477 4.875761 4.369534 4.148545 3.858990 16 17 18 19 20 16 H 0.000000 17 H 2.364888 0.000000 18 H 3.028820 1.753628 0.000000 19 H 3.962289 2.501813 2.475007 0.000000 20 H 2.907364 2.499475 3.060321 1.753631 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3332033 2.2141247 1.5937269 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.6849254290 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.086287 0.502902 -0.410424 2 H 2 1.4430 1.100 -1.344063 1.000758 0.575885 3 C 3 1.9255 1.100 1.595570 0.353867 0.532810 4 C 4 1.9255 1.100 1.403694 0.932002 -0.870352 5 C 5 1.9255 1.100 -0.043582 1.377866 -1.113486 6 C 6 1.9255 1.100 -0.726103 -0.668526 0.332250 7 C 7 1.9255 1.100 0.666426 -0.841357 0.774671 8 H 8 1.4430 1.100 1.003393 -1.712352 0.182469 9 H 9 1.4430 1.100 0.686057 -1.202171 1.806949 10 C 10 1.9255 1.100 -1.772373 -1.628533 0.720549 11 H 11 1.4430 1.100 -2.775813 -1.251974 0.532598 12 H 12 1.4430 1.100 -1.622051 -2.510667 0.080152 13 H 13 1.4430 1.100 -1.656104 -1.969558 1.749528 14 H 14 1.4430 1.100 -2.058531 0.440576 -0.898515 15 H 15 1.4430 1.100 -0.267927 1.371310 -2.181108 16 H 16 1.4430 1.100 -0.189988 2.405472 -0.776885 17 H 17 1.4430 1.100 2.076208 1.776628 -1.025091 18 H 18 1.4430 1.100 1.678508 0.170709 -1.606529 19 H 19 1.4430 1.100 2.625638 0.025853 0.675492 20 H 20 1.4430 1.100 1.400003 1.119386 1.289677 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.82D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000084 -0.000062 -0.000334 Rot= 1.000000 0.000151 0.000129 -0.000047 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5863212. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 406. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1330 317. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 814. Iteration 1 A^-1*A deviation from orthogonality is 1.10D-15 for 1157 854. Error on total polarization charges = 0.00952 SCF Done: E(RB3LYP) = -274.451113890 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.89691983D+02 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 -0.002726846 0.004931736 0.004471767 2 1 -0.001835043 0.001641426 -0.001139876 3 6 -0.001067464 -0.000267354 0.000506011 4 6 0.000002115 -0.001654683 -0.000242123 5 6 0.000594070 0.000225742 -0.001209487 6 6 0.001369433 -0.000796801 0.000141785 7 6 -0.000210138 -0.000748962 -0.000559467 8 1 0.000112498 -0.000110110 0.000059493 9 1 -0.000125745 -0.000230706 -0.000082117 10 6 0.002505409 -0.001083700 -0.000724844 11 1 0.000218413 0.000051161 0.000205296 12 1 -0.000101545 -0.000161898 -0.000041807 13 1 0.000453099 -0.000171473 -0.000103595 14 1 0.000607230 -0.000988735 -0.000889638 15 1 0.000076076 -0.000332893 -0.000096903 16 1 0.000375445 0.000163564 -0.000453486 17 1 0.000125128 -0.000249068 -0.000079166 18 1 -0.000033306 -0.000261213 0.000091352 19 1 -0.000085285 0.000050387 0.000163335 20 1 -0.000253543 -0.000006421 -0.000016529 ------------------------------------------------------------------- Cartesian Forces: Max 0.004931736 RMS 0.001155070 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.001024( 1) 3 C 1 -0.004942( 2) 2 0.021287( 20) 4 C 3 0.005331( 3) 2 -0.000806( 21) 1 0.001558( 38) 0 5 C 1 0.001332( 4) 4 0.022809( 22) 3 -0.005691( 39) 0 6 C 1 0.001461( 5) 5 -0.020839( 23) 4 -0.015655( 40) 0 7 C 3 0.000890( 6) 4 -0.002722( 24) 6 0.004044( 41) 0 8 H 7 0.000064( 7) 3 0.000001( 25) 6 0.000300( 42) 0 9 H 7 -0.000180( 8) 3 0.000682( 26) 6 -0.000657( 43) 0 10 C 6 -0.001016( 9) 1 0.003443( 27) 2 0.008024( 44) 0 11 H 10 -0.000203( 10) 6 -0.000178( 28) 9 -0.001312( 45) 0 12 H 10 0.000128( 11) 6 0.000303( 29) 11 -0.000034( 46) 0 13 H 10 0.000039( 12) 6 -0.000408( 30) 11 -0.000876( 47) 0 14 H 1 0.000329( 13) 5 -0.000092( 31) 6 0.002580( 48) 0 15 H 5 -0.000038( 14) 1 -0.000351( 32) 4 -0.000588( 49) 0 16 H 5 -0.000238( 15) 1 0.001163( 33) 4 -0.000160( 50) 0 17 H 4 -0.000130( 16) 3 -0.000016( 34) 5 0.000494( 51) 0 18 H 4 0.000085( 17) 3 -0.000487( 35) 5 0.000234( 52) 0 19 H 3 -0.000089( 18) 4 0.000306( 36) 7 0.000160( 53) 0 20 H 3 0.000011( 19) 4 -0.000114( 37) 7 0.000481( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022809217 RMS 0.005870962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 100 Point Number: 88 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06444 NET REACTION COORDINATE UP TO THIS POINT = 5.67077 # OF POINTS ALONG THE PATH = 143 # 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 -1.088153 0.506362 -0.407354 2 1 0 -1.359652 1.014457 0.566981 3 6 0 1.594812 0.353669 0.533192 4 6 0 1.403694 0.930747 -0.870522 5 6 0 -0.043169 1.377996 -1.114313 6 6 0 -0.725197 -0.668867 0.332474 7 6 0 0.666302 -0.841882 0.774252 8 1 0 1.004188 -1.713255 0.182754 9 1 0 0.685117 -1.204160 1.806207 10 6 0 -1.770537 -1.629325 0.720002 11 1 0 -2.774032 -1.251742 0.534410 12 1 0 -1.622623 -2.511862 0.079476 13 1 0 -1.652165 -1.971263 1.748548 14 1 0 -2.054346 0.432305 -0.906397 15 1 0 -0.267322 1.368400 -2.181915 16 1 0 -0.186821 2.406904 -0.780756 17 1 0 2.077277 1.774427 -1.025828 18 1 0 1.678179 0.168371 -1.605739 19 1 0 2.624941 0.026364 0.676977 20 1 0 1.397749 1.119328 1.289511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.131901 0.000000 3 C 2.847147 3.027647 0.000000 4 C 2.569811 3.116008 1.529692 0.000000 5 C 1.533470 2.166111 2.538996 1.533909 0.000000 6 C 1.435356 1.814141 2.543288 2.922010 2.597692 7 C 2.508400 2.755621 1.532836 2.528091 2.999648 8 H 3.106899 3.629847 2.178031 2.873977 3.512147 9 H 3.312134 3.261753 2.207928 3.498437 3.965775 10 C 2.509530 2.679893 3.910593 4.377154 3.923327 11 H 2.611520 2.671552 4.654476 4.918382 4.134178 12 H 3.103601 3.569558 4.332323 4.681095 4.364723 13 H 3.332365 3.224313 4.174358 4.961801 4.690670 14 H 1.089980 1.729839 3.923641 3.493962 2.232128 15 H 2.136806 2.979075 3.445146 2.168775 1.090922 16 H 2.136325 2.265135 3.019345 2.171827 1.091122 17 H 3.465609 3.863558 2.163763 1.090702 2.158999 18 H 3.033638 3.829490 2.148560 1.094122 2.160493 19 H 3.897851 4.106752 1.090398 2.168895 3.486322 20 H 3.071610 2.852422 1.094114 2.168258 2.814520 6 7 8 9 10 6 C 0.000000 7 C 1.470160 0.000000 8 H 2.025818 1.106042 0.000000 9 H 2.108890 1.093861 1.731065 0.000000 10 C 1.471527 2.561482 2.827504 2.718611 0.000000 11 H 2.139684 3.472954 3.822513 3.685844 1.088125 12 H 2.065433 2.917315 2.747467 3.165020 1.100465 13 H 2.135596 2.756817 3.094268 2.460622 1.090340 14 H 2.124622 3.442392 3.891569 4.188186 2.641219 15 H 3.268373 3.807352 4.087175 4.840488 4.434764 16 H 3.315041 3.701416 4.395744 4.526857 4.588199 17 H 3.958350 3.475085 3.843972 4.339414 5.425783 18 H 3.199040 2.776484 2.682068 3.809382 4.531493 19 H 3.438816 2.144663 2.428450 2.559739 4.697167 20 H 2.936062 2.155656 3.066485 2.484636 4.232903 11 12 13 14 15 11 H 0.000000 12 H 1.766526 0.000000 13 H 1.802895 1.754686 0.000000 14 H 2.330212 3.134717 3.603835 0.000000 15 H 4.530691 4.691180 5.340382 2.386771 0.000000 16 H 4.670012 5.195747 5.264310 2.720749 1.745914 17 H 5.926824 5.769162 5.969598 4.345787 2.645476 18 H 5.139956 4.573718 5.188494 3.806637 2.357335 19 H 5.550026 4.984115 4.840704 4.956570 4.282466 20 H 4.857562 4.875692 4.366285 4.148611 3.858147 16 17 18 19 20 16 H 0.000000 17 H 2.363520 0.000000 18 H 3.028176 1.753565 0.000000 19 H 3.962065 2.501041 2.475342 0.000000 20 H 2.907700 2.500342 3.060299 1.753787 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3286341 2.2147089 1.5939540 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.6337065340 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.088153 0.506362 -0.407354 2 H 2 1.4430 1.100 -1.359652 1.014457 0.566981 3 C 3 1.9255 1.100 1.594812 0.353669 0.533192 4 C 4 1.9255 1.100 1.403694 0.930747 -0.870522 5 C 5 1.9255 1.100 -0.043169 1.377996 -1.114313 6 C 6 1.9255 1.100 -0.725197 -0.668867 0.332474 7 C 7 1.9255 1.100 0.666302 -0.841882 0.774252 8 H 8 1.4430 1.100 1.004188 -1.713255 0.182754 9 H 9 1.4430 1.100 0.685117 -1.204160 1.806207 10 C 10 1.9255 1.100 -1.770537 -1.629325 0.720002 11 H 11 1.4430 1.100 -2.774032 -1.251742 0.534410 12 H 12 1.4430 1.100 -1.622623 -2.511862 0.079476 13 H 13 1.4430 1.100 -1.652165 -1.971263 1.748548 14 H 14 1.4430 1.100 -2.054346 0.432305 -0.906397 15 H 15 1.4430 1.100 -0.267322 1.368400 -2.181915 16 H 16 1.4430 1.100 -0.186821 2.406904 -0.780756 17 H 17 1.4430 1.100 2.077277 1.774427 -1.025828 18 H 18 1.4430 1.100 1.678179 0.168371 -1.605739 19 H 19 1.4430 1.100 2.624941 0.026364 0.676977 20 H 20 1.4430 1.100 1.397749 1.119328 1.289511 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.75D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000081 -0.000098 -0.000347 Rot= 1.000000 0.000151 0.000133 -0.000056 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5846448. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1395. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1360 886. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1395. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 1384 903. Error on total polarization charges = 0.00952 SCF Done: E(RB3LYP) = -274.451356780 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.90105919D+02 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 -0.002480392 0.004332250 0.003650438 2 1 -0.001607065 0.001304690 -0.000971168 3 6 -0.000946113 -0.000249976 0.000515183 4 6 0.000005403 -0.001676414 -0.000209716 5 6 0.000506563 0.000122792 -0.000988832 6 6 0.001007111 -0.000059326 0.000497423 7 6 -0.000097550 -0.000677710 -0.000581729 8 1 0.000075623 -0.000085725 0.000018107 9 1 -0.000090235 -0.000208704 -0.000082813 10 6 0.002355168 -0.001035714 -0.000740516 11 1 0.000186166 -0.000001733 0.000198754 12 1 -0.000032065 -0.000101809 -0.000098767 13 1 0.000421844 -0.000202693 -0.000119156 14 1 0.000556601 -0.000848842 -0.000751499 15 1 0.000056971 -0.000313559 -0.000075125 16 1 0.000329254 0.000139162 -0.000411673 17 1 0.000111042 -0.000241901 -0.000084740 18 1 -0.000039630 -0.000256714 0.000087072 19 1 -0.000072351 0.000064181 0.000167736 20 1 -0.000246347 -0.000002256 -0.000018981 ------------------------------------------------------------------- Cartesian Forces: Max 0.004332250 RMS 0.001005761 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000924( 1) 3 C 1 -0.004552( 2) 2 0.020693( 20) 4 C 3 0.005012( 3) 2 -0.000321( 21) 1 0.000501( 38) 0 5 C 1 0.001078( 4) 4 0.021662( 22) 3 -0.004381( 39) 0 6 C 1 0.001269( 5) 5 -0.020611( 23) 4 -0.014043( 40) 0 7 C 3 0.000721( 6) 4 -0.002948( 24) 6 0.004244( 41) 0 8 H 7 0.000066( 7) 3 -0.000005( 25) 6 0.000183( 42) 0 9 H 7 -0.000187( 8) 3 0.000602( 26) 6 -0.000683( 43) 0 10 C 6 -0.000953( 9) 1 0.002871( 27) 2 0.008142( 44) 0 11 H 10 -0.000189( 10) 6 -0.000057( 28) 9 -0.001324( 45) 0 12 H 10 0.000136( 11) 6 0.000083( 29) 11 -0.000065( 46) 0 13 H 10 0.000034( 12) 6 -0.000313( 30) 11 -0.000885( 47) 0 14 H 1 0.000249( 13) 5 -0.000085( 31) 6 0.002242( 48) 0 15 H 5 -0.000048( 14) 1 -0.000350( 32) 4 -0.000525( 49) 0 16 H 5 -0.000221( 15) 1 0.001028( 33) 4 -0.000155( 50) 0 17 H 4 -0.000132( 16) 3 0.000007( 34) 5 0.000471( 51) 0 18 H 4 0.000084( 17) 3 -0.000471( 35) 5 0.000242( 52) 0 19 H 3 -0.000081( 18) 4 0.000300( 36) 7 0.000194( 53) 0 20 H 3 0.000011( 19) 4 -0.000121( 37) 7 0.000465( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.021661828 RMS 0.005614507 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 100 Point Number: 89 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06444 NET REACTION COORDINATE UP TO THIS POINT = 5.73521 # OF POINTS ALONG THE PATH = 144 # 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 -1.090105 0.509863 -0.404473 2 1 0 -1.375430 1.027185 0.558336 3 6 0 1.594040 0.353462 0.533644 4 6 0 1.403693 0.929272 -0.870692 5 6 0 -0.042762 1.378059 -1.115088 6 6 0 -0.724445 -0.668684 0.333010 7 6 0 0.666240 -0.842417 0.773757 8 1 0 1.004737 -1.714034 0.182665 9 1 0 0.684380 -1.206263 1.805340 10 6 0 -1.768533 -1.630195 0.719360 11 1 0 -2.772287 -1.251995 0.536431 12 1 0 -1.622586 -2.512618 0.078118 13 1 0 -1.647898 -1.973583 1.747261 14 1 0 -2.050088 0.424114 -0.914192 15 1 0 -0.266795 1.365261 -2.182650 16 1 0 -0.183604 2.408326 -0.784781 17 1 0 2.078379 1.771939 -1.026753 18 1 0 1.677721 0.165690 -1.604861 19 1 0 2.624265 0.027078 0.678738 20 1 0 1.395227 1.119315 1.289298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.129617 0.000000 3 C 2.847659 3.045039 0.000000 4 C 2.571437 3.126536 1.529689 0.000000 5 C 1.534817 2.167825 2.539142 1.534070 0.000000 6 C 1.437554 1.830444 2.541733 2.920844 2.598237 7 C 2.510306 2.776730 1.532512 2.527238 3.000155 8 H 3.111079 3.649740 2.178303 2.873290 3.513183 9 H 3.313180 3.284223 2.208491 3.498438 3.966907 10 C 2.510601 2.691120 3.908489 4.375175 3.923401 11 H 2.611357 2.673266 4.652130 4.916984 4.134611 12 H 3.106739 3.580768 4.332275 4.680301 4.365427 13 H 3.332957 3.239196 4.171111 4.959078 4.690736 14 H 1.090291 1.728351 3.921848 3.490799 2.231530 15 H 2.138097 2.975966 3.444517 2.168375 1.090891 16 H 2.137881 2.265384 3.020055 2.171288 1.091050 17 H 3.466894 3.872462 2.163678 1.090708 2.159210 18 H 3.036486 3.839704 2.148363 1.094145 2.160967 19 H 3.899099 4.124593 1.090386 2.168983 3.486545 20 H 3.068740 2.866938 1.094108 2.168350 2.813509 6 7 8 9 10 6 C 0.000000 7 C 1.469165 0.000000 8 H 2.026186 1.106204 0.000000 9 H 2.107495 1.094018 1.730184 0.000000 10 C 1.471017 2.559624 2.825969 2.715853 0.000000 11 H 2.138993 3.470957 3.821589 3.682495 1.088127 12 H 2.066814 2.917569 2.747998 3.164167 1.100528 13 H 2.134393 2.753631 3.090599 2.455947 1.090435 14 H 2.122981 3.439725 3.886737 4.187039 2.639687 15 H 3.267250 3.805882 4.085776 4.839580 4.432791 16 H 3.318125 3.703863 4.397949 4.530715 4.591742 17 H 3.957451 3.474310 3.842839 4.339778 5.424220 18 H 3.197174 2.774382 2.679836 3.807683 4.528121 19 H 3.437655 2.144507 2.429080 2.559983 4.695198 20 H 2.933332 2.155365 3.066755 2.485944 4.230132 11 12 13 14 15 11 H 0.000000 12 H 1.766645 0.000000 13 H 1.803066 1.754206 0.000000 14 H 2.331356 3.129190 3.604725 0.000000 15 H 4.530003 4.689050 5.338495 2.382200 0.000000 16 H 4.673845 5.199130 5.268446 2.727198 1.746123 17 H 5.925933 5.768476 5.967347 4.344369 2.646002 18 H 5.137853 4.571409 5.183913 3.800048 2.356683 19 H 5.547887 4.984631 4.836917 4.954255 4.282115 20 H 4.853668 4.874945 4.363068 4.148357 3.857101 16 17 18 19 20 16 H 0.000000 17 H 2.362225 0.000000 18 H 3.027619 1.753502 0.000000 19 H 3.961863 2.500247 2.475880 0.000000 20 H 2.907930 2.501341 3.060287 1.753939 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3238886 2.2154969 1.5942811 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.5882037240 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.090105 0.509863 -0.404473 2 H 2 1.4430 1.100 -1.375430 1.027185 0.558336 3 C 3 1.9255 1.100 1.594040 0.353462 0.533644 4 C 4 1.9255 1.100 1.403693 0.929272 -0.870692 5 C 5 1.9255 1.100 -0.042762 1.378059 -1.115088 6 C 6 1.9255 1.100 -0.724445 -0.668684 0.333010 7 C 7 1.9255 1.100 0.666240 -0.842417 0.773757 8 H 8 1.4430 1.100 1.004737 -1.714034 0.182665 9 H 9 1.4430 1.100 0.684380 -1.206263 1.805340 10 C 10 1.9255 1.100 -1.768533 -1.630195 0.719360 11 H 11 1.4430 1.100 -2.772287 -1.251995 0.536431 12 H 12 1.4430 1.100 -1.622586 -2.512618 0.078118 13 H 13 1.4430 1.100 -1.647898 -1.973583 1.747261 14 H 14 1.4430 1.100 -2.050088 0.424114 -0.914192 15 H 15 1.4430 1.100 -0.266795 1.365261 -2.182650 16 H 16 1.4430 1.100 -0.183604 2.408326 -0.784781 17 H 17 1.4430 1.100 2.078379 1.771939 -1.026753 18 H 18 1.4430 1.100 1.677721 0.165690 -1.604861 19 H 19 1.4430 1.100 2.624265 0.027078 0.678738 20 H 20 1.4430 1.100 1.395227 1.119315 1.289298 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.69D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000075 -0.000135 -0.000362 Rot= 1.000000 0.000148 0.000134 -0.000064 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5821347. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1389. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1391 880. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1389. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1389 193. Error on total polarization charges = 0.00951 SCF Done: E(RB3LYP) = -274.451565015 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.90810617D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=653394279. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 1.27D-01 9.63D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 7.83D-03 1.52D-02. 57 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 7.87D-05 1.66D-03. 57 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 2.63D-07 8.24D-05. 57 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 3.53D-10 1.87D-06. 32 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 3.56D-13 8.56D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 4.45D-16 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 319 with 63 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 -0.002217528 0.003716896 0.002895433 2 1 -0.001371641 0.001015640 -0.000821757 3 6 -0.000811158 -0.000217334 0.000515825 4 6 -0.000000456 -0.001673047 -0.000177803 5 6 0.000419669 0.000029399 -0.000776838 6 6 0.000680124 0.000510885 0.000760509 7 6 -0.000024434 -0.000570005 -0.000571661 8 1 0.000039005 -0.000058299 -0.000023061 9 1 -0.000056586 -0.000187954 -0.000082774 10 6 0.002184239 -0.000954598 -0.000724441 11 1 0.000154704 -0.000048732 0.000187925 12 1 0.000033068 -0.000042080 -0.000152983 13 1 0.000387645 -0.000232661 -0.000133479 14 1 0.000496135 -0.000709893 -0.000618119 15 1 0.000042257 -0.000282626 -0.000055174 16 1 0.000282926 0.000113744 -0.000359272 17 1 0.000096503 -0.000233108 -0.000091103 18 1 -0.000047697 -0.000250241 0.000082653 19 1 -0.000059649 0.000072503 0.000167149 20 1 -0.000227124 0.000001510 -0.000021030 ------------------------------------------------------------------- Cartesian Forces: Max 0.003716896 RMS 0.000870637 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000831( 1) 3 C 1 -0.004145( 2) 2 0.019798( 20) 4 C 3 0.004633( 3) 2 0.000080( 21) 1 -0.000318( 38) 0 5 C 1 0.000843( 4) 4 0.020255( 22) 3 -0.003307( 39) 0 6 C 1 0.001087( 5) 5 -0.019987( 23) 4 -0.012456( 40) 0 7 C 3 0.000553( 6) 4 -0.003150( 24) 6 0.004228( 41) 0 8 H 7 0.000065( 7) 3 -0.000014( 25) 6 0.000065( 42) 0 9 H 7 -0.000192( 8) 3 0.000524( 26) 6 -0.000704( 43) 0 10 C 6 -0.000899( 9) 1 0.002312( 27) 2 0.008093( 44) 0 11 H 10 -0.000173( 10) 6 0.000051( 28) 9 -0.001325( 45) 0 12 H 10 0.000141( 11) 6 -0.000127( 29) 11 -0.000098( 46) 0 13 H 10 0.000029( 12) 6 -0.000215( 30) 11 -0.000888( 47) 0 14 H 1 0.000179( 13) 5 -0.000076( 31) 6 0.001899( 48) 0 15 H 5 -0.000053( 14) 1 -0.000327( 32) 4 -0.000453( 49) 0 16 H 5 -0.000198( 15) 1 0.000882( 33) 4 -0.000136( 50) 0 17 H 4 -0.000132( 16) 3 0.000033( 34) 5 0.000445( 51) 0 18 H 4 0.000081( 17) 3 -0.000452( 35) 5 0.000253( 52) 0 19 H 3 -0.000072( 18) 4 0.000288( 36) 7 0.000215( 53) 0 20 H 3 0.000010( 19) 4 -0.000122( 37) 7 0.000427( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.020255477 RMS 0.005302016 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt145 Step number 1 out of a maximum of 100 Point Number: 90 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06443 NET REACTION COORDINATE UP TO THIS POINT = 5.79964 # OF POINTS ALONG THE PATH = 145 # 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 -1.092133 0.513355 -0.401830 2 1 0 -1.391151 1.038849 0.549884 3 6 0 1.593276 0.353258 0.534171 4 6 0 1.403681 0.927553 -0.870861 5 6 0 -0.042371 1.378041 -1.115788 6 6 0 -0.723877 -0.667954 0.333880 7 6 0 0.666226 -0.842922 0.773196 8 1 0 1.004970 -1.714596 0.182095 9 1 0 0.683896 -1.208487 1.804332 10 6 0 -1.766362 -1.631126 0.718629 11 1 0 -2.770609 -1.252822 0.538653 12 1 0 -1.621803 -2.512781 0.075903 13 1 0 -1.643313 -1.976668 1.745600 14 1 0 -2.045731 0.416087 -0.921775 15 1 0 -0.266342 1.362012 -2.183288 16 1 0 -0.180380 2.409673 -0.788814 17 1 0 2.079496 1.769133 -1.027924 18 1 0 1.677081 0.162623 -1.603886 19 1 0 2.623624 0.027973 0.680758 20 1 0 1.392554 1.119371 1.289044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127526 0.000000 3 C 2.848360 3.062204 0.000000 4 C 2.573060 3.137195 1.529665 0.000000 5 C 1.536039 2.169959 2.539269 1.534273 0.000000 6 C 1.439575 1.845289 2.540116 2.919511 2.598477 7 C 2.512370 2.797094 1.532123 2.526133 3.000508 8 H 3.114896 3.668531 2.178550 2.872044 3.513662 9 H 3.314540 3.306052 2.208920 3.498202 3.967958 10 C 2.511735 2.701485 3.906274 4.372927 3.923304 11 H 2.611737 2.674843 4.650054 4.915838 4.135444 12 H 3.109065 3.590534 4.331388 4.678228 4.365001 13 H 3.333988 3.253716 4.167929 4.956263 4.690909 14 H 1.090483 1.726872 3.919962 3.487497 2.230795 15 H 2.139098 2.973190 3.443885 2.167993 1.090860 16 H 2.139409 2.266548 3.020760 2.170866 1.090974 17 H 3.468170 3.881776 2.163620 1.090711 2.159396 18 H 3.039161 3.849746 2.148174 1.094163 2.161480 19 H 3.900570 4.142151 1.090373 2.169107 3.486802 20 H 3.065939 2.881294 1.094099 2.168434 2.812319 6 7 8 9 10 6 C 0.000000 7 C 1.468332 0.000000 8 H 2.026674 1.106328 0.000000 9 H 2.106236 1.094163 1.729419 0.000000 10 C 1.470547 2.557680 2.824025 2.713142 0.000000 11 H 2.138484 3.469130 3.820388 3.679336 1.088125 12 H 2.067900 2.917143 2.747419 3.163053 1.100595 13 H 2.133319 2.750440 3.086524 2.451419 1.090509 14 H 2.121111 3.436967 3.881380 4.185901 2.638191 15 H 3.265920 3.804236 4.083722 4.838546 4.430582 16 H 3.320786 3.706210 4.399695 4.534585 4.595191 17 H 3.956362 3.473356 3.841239 4.340000 5.422438 18 H 3.195214 2.771907 2.676829 3.805564 4.524258 19 H 3.436626 2.144390 2.430073 2.560038 4.693189 20 H 2.930213 2.155051 3.067071 2.487295 4.227216 11 12 13 14 15 11 H 0.000000 12 H 1.766745 0.000000 13 H 1.803183 1.753786 0.000000 14 H 2.333142 3.123035 3.605843 0.000000 15 H 4.529643 4.685642 5.336572 2.377481 0.000000 16 H 4.678175 5.201538 5.272895 2.733423 1.746293 17 H 5.925360 5.766528 5.965130 4.342753 2.646425 18 H 5.135748 4.567507 5.178865 3.793264 2.356084 19 H 5.546023 4.984469 4.833139 4.951931 4.281859 20 H 4.849980 4.873457 4.360091 4.147787 3.855891 16 17 18 19 20 16 H 0.000000 17 H 2.361039 0.000000 18 H 3.027167 1.753438 0.000000 19 H 3.961638 2.499462 2.476626 0.000000 20 H 2.908006 2.502483 3.060289 1.754050 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3190538 2.2165170 1.5947282 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.5514700016 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.092133 0.513355 -0.401830 2 H 2 1.4430 1.100 -1.391151 1.038849 0.549884 3 C 3 1.9255 1.100 1.593276 0.353258 0.534171 4 C 4 1.9255 1.100 1.403681 0.927553 -0.870861 5 C 5 1.9255 1.100 -0.042371 1.378041 -1.115788 6 C 6 1.9255 1.100 -0.723877 -0.667954 0.333880 7 C 7 1.9255 1.100 0.666226 -0.842922 0.773196 8 H 8 1.4430 1.100 1.004970 -1.714596 0.182095 9 H 9 1.4430 1.100 0.683896 -1.208487 1.804332 10 C 10 1.9255 1.100 -1.766362 -1.631126 0.718629 11 H 11 1.4430 1.100 -2.770609 -1.252822 0.538653 12 H 12 1.4430 1.100 -1.621803 -2.512781 0.075903 13 H 13 1.4430 1.100 -1.643313 -1.976668 1.745600 14 H 14 1.4430 1.100 -2.045731 0.416087 -0.921775 15 H 15 1.4430 1.100 -0.266342 1.362012 -2.183288 16 H 16 1.4430 1.100 -0.180380 2.409673 -0.788814 17 H 17 1.4430 1.100 2.079496 1.769133 -1.027924 18 H 18 1.4430 1.100 1.677081 0.162623 -1.603886 19 H 19 1.4430 1.100 2.623624 0.027973 0.680758 20 H 20 1.4430 1.100 1.392554 1.119371 1.289044 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.64D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000063 -0.000172 -0.000381 Rot= 1.000000 0.000140 0.000134 -0.000072 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5812992. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1389. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 1369 886. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1389. Iteration 1 A^-1*A deviation from orthogonality is 1.27D-15 for 1112 867. Error on total polarization charges = 0.00949 SCF Done: E(RB3LYP) = -274.451741936 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.91707954D+02 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 -0.001872390 0.003079811 0.002219242 2 1 -0.001154890 0.000812129 -0.000652143 3 6 -0.000665794 -0.000174102 0.000503305 4 6 -0.000017168 -0.001636194 -0.000148853 5 6 0.000339650 -0.000051585 -0.000579892 6 6 0.000410815 0.000892235 0.000923404 7 6 0.000002871 -0.000419245 -0.000518542 8 1 0.000003938 -0.000029552 -0.000061425 9 1 -0.000025914 -0.000171056 -0.000080986 10 6 0.001995611 -0.000852129 -0.000686609 11 1 0.000124301 -0.000084443 0.000173366 12 1 0.000086823 0.000015019 -0.000199182 13 1 0.000353662 -0.000261340 -0.000141758 14 1 0.000367513 -0.000582898 -0.000528289 15 1 0.000031645 -0.000242600 -0.000041812 16 1 0.000240510 0.000093542 -0.000298085 17 1 0.000083378 -0.000222320 -0.000097873 18 1 -0.000056188 -0.000243570 0.000077297 19 1 -0.000046910 0.000072570 0.000159298 20 1 -0.000201465 0.000005728 -0.000020462 ------------------------------------------------------------------- Cartesian Forces: Max 0.003079811 RMS 0.000743771 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000706( 1) 3 C 1 -0.003736( 2) 2 0.018626( 20) 4 C 3 0.004211( 3) 2 0.000387( 21) 1 -0.000898( 38) 0 5 C 1 0.000640( 4) 4 0.018607( 22) 3 -0.002508( 39) 0 6 C 1 0.000927( 5) 5 -0.018971( 23) 4 -0.010971( 40) 0 7 C 3 0.000390( 6) 4 -0.003299( 24) 6 0.003969( 41) 0 8 H 7 0.000062( 7) 3 -0.000025( 25) 6 -0.000049( 42) 0 9 H 7 -0.000194( 8) 3 0.000455( 26) 6 -0.000722( 43) 0 10 C 6 -0.000847( 9) 1 0.001781( 27) 2 0.007867( 44) 0 11 H 10 -0.000155( 10) 6 0.000135( 28) 9 -0.001320( 45) 0 12 H 10 0.000141( 11) 6 -0.000311( 29) 11 -0.000135( 46) 0 13 H 10 0.000029( 12) 6 -0.000122( 30) 11 -0.000886( 47) 0 14 H 1 0.000189( 13) 5 -0.000065( 31) 6 0.001534( 48) 0 15 H 5 -0.000050( 14) 1 -0.000287( 32) 4 -0.000379( 49) 0 16 H 5 -0.000166( 15) 1 0.000739( 33) 4 -0.000104( 50) 0 17 H 4 -0.000129( 16) 3 0.000059( 34) 5 0.000421( 51) 0 18 H 4 0.000079( 17) 3 -0.000430( 35) 5 0.000264( 52) 0 19 H 3 -0.000061( 18) 4 0.000269( 36) 7 0.000217( 53) 0 20 H 3 0.000010( 19) 4 -0.000117( 37) 7 0.000377( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.018970836 RMS 0.004933026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt146 Step number 1 out of a maximum of 100 Point Number: 91 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06442 NET REACTION COORDINATE UP TO THIS POINT = 5.86406 # OF POINTS ALONG THE PATH = 146 # 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 -1.094194 0.516752 -0.399464 2 1 0 -1.406556 1.049766 0.541790 3 6 0 1.592549 0.353075 0.534773 4 6 0 1.403644 0.925579 -0.871032 5 6 0 -0.041996 1.377935 -1.116399 6 6 0 -0.723497 -0.666729 0.335059 7 6 0 0.666219 -0.843322 0.772619 8 1 0 1.004767 -1.714810 0.180924 9 1 0 0.683732 -1.210897 1.803177 10 6 0 -1.764028 -1.632101 0.717819 11 1 0 -2.769016 -1.254226 0.541070 12 1 0 -1.620228 -2.512212 0.072667 13 1 0 -1.638380 -1.980700 1.743513 14 1 0 -2.041677 0.408399 -0.929134 15 1 0 -0.265919 1.358799 -2.183838 16 1 0 -0.177147 2.410917 -0.792692 17 1 0 2.080633 1.765973 -1.029411 18 1 0 1.676194 0.159111 -1.602799 19 1 0 2.623031 0.028989 0.682992 20 1 0 1.389807 1.119520 1.288759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125892 0.000000 3 C 2.849242 3.078971 0.000000 4 C 2.574629 3.147811 1.529619 0.000000 5 C 1.537125 2.172397 2.539379 1.534506 0.000000 6 C 1.441377 1.858942 2.538495 2.918018 2.598427 7 C 2.514485 2.816640 1.531673 2.524756 3.000656 8 H 3.118070 3.686134 2.178725 2.870081 3.513379 9 H 3.316236 3.327311 2.209254 3.497741 3.968961 10 C 2.512880 2.711307 3.903977 4.370391 3.923017 11 H 2.612661 2.676692 4.648302 4.914944 4.136679 12 H 3.110344 3.599086 4.329590 4.674695 4.363249 13 H 3.335529 3.268273 4.164908 4.953404 4.691265 14 H 1.090878 1.725789 3.918378 3.484406 2.230200 15 H 2.139877 2.970791 3.443288 2.167621 1.090841 16 H 2.140903 2.268264 3.021374 2.170545 1.090919 17 H 3.469426 3.891287 2.163603 1.090716 2.159559 18 H 3.041541 3.859517 2.147983 1.094184 2.162011 19 H 3.902228 4.159266 1.090363 2.169278 3.487095 20 H 3.063281 2.895250 1.094091 2.168525 2.810983 6 7 8 9 10 6 C 0.000000 7 C 1.467636 0.000000 8 H 2.027098 1.106439 0.000000 9 H 2.105180 1.094289 1.728784 0.000000 10 C 1.470086 2.555636 2.821582 2.710524 0.000000 11 H 2.138163 3.467463 3.818807 3.676447 1.088132 12 H 2.068522 2.915985 2.745573 3.161695 1.100680 13 H 2.132434 2.747261 3.081981 2.447113 1.090576 14 H 2.119359 3.434454 3.875702 4.185152 2.636889 15 H 3.264503 3.802480 4.080908 4.837505 4.428253 16 H 3.322984 3.708306 4.400735 4.538412 4.598459 17 H 3.955119 3.472218 3.839042 4.340120 5.420437 18 H 3.193089 2.769030 2.672838 3.802969 4.519827 19 H 3.435743 2.144311 2.431395 2.559885 4.691131 20 H 2.926821 2.154699 3.067405 2.488776 4.224223 11 12 13 14 15 11 H 0.000000 12 H 1.766818 0.000000 13 H 1.803322 1.753443 0.000000 14 H 2.335561 3.116279 3.607421 0.000000 15 H 4.529737 4.680886 5.334790 2.372943 0.000000 16 H 4.682946 5.202742 5.277673 2.739556 1.746460 17 H 5.925126 5.763143 5.963030 4.341256 2.646658 18 H 5.133575 4.561749 5.173296 3.786625 2.355559 19 H 5.544452 4.983517 4.829407 4.949990 4.281721 20 H 4.846598 4.871208 4.357531 4.147267 3.854557 16 17 18 19 20 16 H 0.000000 17 H 2.359992 0.000000 18 H 3.026842 1.753382 0.000000 19 H 3.961340 2.498726 2.477553 0.000000 20 H 2.907832 2.503808 3.060312 1.754153 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3141813 2.2177695 1.5953049 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.5226184940 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.094194 0.516752 -0.399464 2 H 2 1.4430 1.100 -1.406556 1.049766 0.541790 3 C 3 1.9255 1.100 1.592549 0.353075 0.534773 4 C 4 1.9255 1.100 1.403644 0.925579 -0.871032 5 C 5 1.9255 1.100 -0.041996 1.377935 -1.116399 6 C 6 1.9255 1.100 -0.723497 -0.666729 0.335059 7 C 7 1.9255 1.100 0.666219 -0.843322 0.772619 8 H 8 1.4430 1.100 1.004767 -1.714810 0.180924 9 H 9 1.4430 1.100 0.683732 -1.210897 1.803177 10 C 10 1.9255 1.100 -1.764028 -1.632101 0.717819 11 H 11 1.4430 1.100 -2.769016 -1.254226 0.541070 12 H 12 1.4430 1.100 -1.620228 -2.512212 0.072667 13 H 13 1.4430 1.100 -1.638380 -1.980700 1.743513 14 H 14 1.4430 1.100 -2.041677 0.408399 -0.929134 15 H 15 1.4430 1.100 -0.265919 1.358799 -2.183838 16 H 16 1.4430 1.100 -0.177147 2.410917 -0.792692 17 H 17 1.4430 1.100 2.080633 1.765973 -1.029411 18 H 18 1.4430 1.100 1.676194 0.159111 -1.602799 19 H 19 1.4430 1.100 2.623031 0.028989 0.682992 20 H 20 1.4430 1.100 1.389807 1.119520 1.288759 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.59D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000051 -0.000200 -0.000401 Rot= 1.000000 0.000128 0.000130 -0.000077 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5829708. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 403. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1053 591. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 403. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-15 for 1110 610. Error on total polarization charges = 0.00949 SCF Done: E(RB3LYP) = -274.451891152 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.92620749D+02 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 -0.001669071 0.002523351 0.001644344 2 1 -0.000925445 0.000595203 -0.000576887 3 6 -0.000522487 -0.000120669 0.000481986 4 6 -0.000035484 -0.001570405 -0.000129704 5 6 0.000273171 -0.000106815 -0.000414303 6 6 0.000186230 0.001127269 0.001016836 7 6 0.000003146 -0.000257431 -0.000439733 8 1 -0.000022841 0.000002567 -0.000088206 9 1 -0.000002579 -0.000154465 -0.000078685 10 6 0.001791382 -0.000756947 -0.000633946 11 1 0.000103275 -0.000108775 0.000160732 12 1 0.000119072 0.000065131 -0.000232863 13 1 0.000317941 -0.000280158 -0.000155340 14 1 0.000358027 -0.000458950 -0.000384923 15 1 0.000024113 -0.000196110 -0.000026170 16 1 0.000202148 0.000064261 -0.000236953 17 1 0.000069906 -0.000211239 -0.000104192 18 1 -0.000065101 -0.000232330 0.000073676 19 1 -0.000037709 0.000067170 0.000145185 20 1 -0.000167695 0.000009341 -0.000020856 ------------------------------------------------------------------- Cartesian Forces: Max 0.002523351 RMS 0.000640518 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000661( 1) 3 C 1 -0.003315( 2) 2 0.017151( 20) 4 C 3 0.003747( 3) 2 0.000596( 21) 1 -0.001298( 38) 0 5 C 1 0.000474( 4) 4 0.016766( 22) 3 -0.001882( 39) 0 6 C 1 0.000792( 5) 5 -0.017582( 23) 4 -0.009470( 40) 0 7 C 3 0.000238( 6) 4 -0.003358( 24) 6 0.003552( 41) 0 8 H 7 0.000051( 7) 3 -0.000042( 25) 6 -0.000140( 42) 0 9 H 7 -0.000196( 8) 3 0.000397( 26) 6 -0.000732( 43) 0 10 C 6 -0.000779( 9) 1 0.001285( 27) 2 0.007484( 44) 0 11 H 10 -0.000142( 10) 6 0.000192( 28) 9 -0.001319( 45) 0 12 H 10 0.000134( 11) 6 -0.000444( 29) 11 -0.000177( 46) 0 13 H 10 0.000020( 12) 6 -0.000037( 30) 11 -0.000872( 47) 0 14 H 1 0.000078( 13) 5 -0.000053( 31) 6 0.001255( 48) 0 15 H 5 -0.000047( 14) 1 -0.000233( 32) 4 -0.000299( 49) 0 16 H 5 -0.000141( 15) 1 0.000591( 33) 4 -0.000060( 50) 0 17 H 4 -0.000127( 16) 3 0.000084( 34) 5 0.000395( 51) 0 18 H 4 0.000073( 17) 3 -0.000404( 35) 5 0.000272( 52) 0 19 H 3 -0.000051( 18) 4 0.000242( 36) 7 0.000202( 53) 0 20 H 3 0.000009( 19) 4 -0.000109( 37) 7 0.000311( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.017582150 RMS 0.004502010 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt147 Step number 1 out of a maximum of 100 Point Number: 92 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06442 NET REACTION COORDINATE UP TO THIS POINT = 5.92849 # OF POINTS ALONG THE PATH = 147 # 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 -1.096283 0.520002 -0.397418 2 1 0 -1.421282 1.059728 0.533907 3 6 0 1.591886 0.352941 0.535451 4 6 0 1.403570 0.923343 -0.871213 5 6 0 -0.041635 1.377740 -1.116907 6 6 0 -0.723325 -0.665038 0.336540 7 6 0 0.666191 -0.843551 0.772067 8 1 0 1.004126 -1.714558 0.179142 9 1 0 0.683888 -1.213484 1.801886 10 6 0 -1.761552 -1.633123 0.716934 11 1 0 -2.767511 -1.256171 0.543746 12 1 0 -1.617957 -2.510813 0.068271 13 1 0 -1.633095 -1.985812 1.740925 14 1 0 -2.037759 0.401169 -0.936020 15 1 0 -0.265528 1.355796 -2.184277 16 1 0 -0.173916 2.411980 -0.796235 17 1 0 2.081785 1.762428 -1.031289 18 1 0 1.674997 0.155117 -1.601583 19 1 0 2.622488 0.030056 0.685365 20 1 0 1.387145 1.119806 1.288446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124409 0.000000 3 C 2.850334 3.094952 0.000000 4 C 2.576127 3.157967 1.529551 0.000000 5 C 1.538070 2.174797 2.539467 1.534751 0.000000 6 C 1.442952 1.871074 2.536936 2.916385 2.598105 7 C 2.516602 2.834914 1.531173 2.523096 3.000563 8 H 3.120480 3.702044 2.178753 2.867285 3.512217 9 H 3.318270 3.347686 2.209526 3.497060 3.969909 10 C 2.514023 2.720428 3.901657 4.367577 3.922548 11 H 2.614113 2.678772 4.646897 4.914297 4.138316 12 H 3.110442 3.606143 4.326943 4.669655 4.360078 13 H 3.337631 3.282845 4.162142 4.950533 4.691847 14 H 1.091142 1.724654 3.916870 3.481323 2.229556 15 H 2.140460 2.968492 3.442764 2.167266 1.090820 16 H 2.142288 2.270195 3.021769 2.170283 1.090862 17 H 3.470667 3.900654 2.163638 1.090717 2.159682 18 H 3.043542 3.868538 2.147779 1.094205 2.162532 19 H 3.904064 4.175553 1.090353 2.169483 3.487404 20 H 3.060934 2.908643 1.094076 2.168639 2.809567 6 7 8 9 10 6 C 0.000000 7 C 1.467074 0.000000 8 H 2.027401 1.106532 0.000000 9 H 2.104348 1.094390 1.728273 0.000000 10 C 1.469627 2.553508 2.818657 2.708024 0.000000 11 H 2.138007 3.465934 3.816845 3.673812 1.088137 12 H 2.068628 2.914177 2.742560 3.160217 1.100783 13 H 2.131765 2.744114 3.076959 2.443075 1.090619 14 H 2.117532 3.431943 3.869490 4.184566 2.635695 15 H 3.263106 3.800684 4.077357 4.836536 4.425917 16 H 3.324615 3.709964 4.400848 4.542031 4.601426 17 H 3.953755 3.470897 3.836133 4.340167 5.418236 18 H 3.190755 2.765726 2.667720 3.799864 4.514775 19 H 3.435010 2.144249 2.432906 2.559528 4.689026 20 H 2.923333 2.154342 3.067715 2.490468 4.221319 11 12 13 14 15 11 H 0.000000 12 H 1.766827 0.000000 13 H 1.803473 1.753177 0.000000 14 H 2.338594 3.108773 3.609358 0.000000 15 H 4.530387 4.674794 5.333272 2.368599 0.000000 16 H 4.688029 5.202549 5.282703 2.745325 1.746590 17 H 5.925230 5.758273 5.961107 4.339671 2.646622 18 H 5.131282 4.554025 5.167147 3.779957 2.355165 19 H 5.543152 4.981786 4.825755 4.948183 4.281713 20 H 4.843657 4.868353 4.355622 4.146644 3.853158 16 17 18 19 20 16 H 0.000000 17 H 2.359101 0.000000 18 H 3.026632 1.753329 0.000000 19 H 3.960881 2.498073 2.478610 0.000000 20 H 2.907322 2.505325 3.060351 1.754232 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3094238 2.2192486 1.5960158 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.5055879514 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.096283 0.520002 -0.397418 2 H 2 1.4430 1.100 -1.421282 1.059728 0.533907 3 C 3 1.9255 1.100 1.591886 0.352941 0.535451 4 C 4 1.9255 1.100 1.403570 0.923343 -0.871213 5 C 5 1.9255 1.100 -0.041635 1.377740 -1.116907 6 C 6 1.9255 1.100 -0.723325 -0.665038 0.336540 7 C 7 1.9255 1.100 0.666191 -0.843551 0.772067 8 H 8 1.4430 1.100 1.004126 -1.714558 0.179142 9 H 9 1.4430 1.100 0.683888 -1.213484 1.801886 10 C 10 1.9255 1.100 -1.761552 -1.633123 0.716934 11 H 11 1.4430 1.100 -2.767511 -1.256171 0.543746 12 H 12 1.4430 1.100 -1.617957 -2.510813 0.068271 13 H 13 1.4430 1.100 -1.633095 -1.985812 1.740925 14 H 14 1.4430 1.100 -2.037759 0.401169 -0.936020 15 H 15 1.4430 1.100 -0.265528 1.355796 -2.184277 16 H 16 1.4430 1.100 -0.173916 2.411980 -0.796235 17 H 17 1.4430 1.100 2.081785 1.762428 -1.031289 18 H 18 1.4430 1.100 1.674997 0.155117 -1.601583 19 H 19 1.4430 1.100 2.622488 0.030056 0.685365 20 H 20 1.4430 1.100 1.387145 1.119806 1.288446 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.55D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000031 -0.000228 -0.000421 Rot= 1.000000 0.000112 0.000123 -0.000080 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5812992. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1386. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1371 926. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1386. Iteration 1 A^-1*A deviation from orthogonality is 1.25D-15 for 1156 854. Error on total polarization charges = 0.00948 SCF Done: E(RB3LYP) = -274.452016271 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.93483000D+02 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 -0.001401914 0.002001291 0.001174477 2 1 -0.000726238 0.000447526 -0.000466188 3 6 -0.000387620 -0.000062233 0.000446620 4 6 -0.000055316 -0.001476747 -0.000121586 5 6 0.000222099 -0.000142352 -0.000278987 6 6 0.000027919 0.001204103 0.001019888 7 6 -0.000023776 -0.000085482 -0.000328430 8 1 -0.000043944 0.000029997 -0.000105465 9 1 0.000014868 -0.000136850 -0.000073587 10 6 0.001576760 -0.000667972 -0.000573518 11 1 0.000084474 -0.000118348 0.000150026 12 1 0.000129558 0.000105670 -0.000255063 13 1 0.000283017 -0.000290991 -0.000166449 14 1 0.000288823 -0.000357692 -0.000294468 15 1 0.000018751 -0.000147690 -0.000016740 16 1 0.000168896 0.000042130 -0.000175257 17 1 0.000058163 -0.000198189 -0.000109160 18 1 -0.000072421 -0.000218808 0.000069214 19 1 -0.000028977 0.000056628 0.000125753 20 1 -0.000133121 0.000016008 -0.000021078 ------------------------------------------------------------------- Cartesian Forces: Max 0.002001291 RMS 0.000544092 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000565( 1) 3 C 1 -0.002900( 2) 2 0.015469( 20) 4 C 3 0.003261( 3) 2 0.000701( 21) 1 -0.001527( 38) 0 5 C 1 0.000351( 4) 4 0.014752( 22) 3 -0.001504( 39) 0 6 C 1 0.000675( 5) 5 -0.015837( 23) 4 -0.008103( 40) 0 7 C 3 0.000104( 6) 4 -0.003296( 24) 6 0.002984( 41) 0 8 H 7 0.000038( 7) 3 -0.000055( 25) 6 -0.000209( 42) 0 9 H 7 -0.000196( 8) 3 0.000345( 26) 6 -0.000731( 43) 0 10 C 6 -0.000695( 9) 1 0.000827( 27) 2 0.006942( 44) 0 11 H 10 -0.000126( 10) 6 0.000220( 28) 9 -0.001320( 45) 0 12 H 10 0.000122( 11) 6 -0.000523( 29) 11 -0.000225( 46) 0 13 H 10 0.000010( 12) 6 0.000034( 30) 11 -0.000849( 47) 0 14 H 1 0.000050( 13) 5 -0.000040( 31) 6 0.000984( 48) 0 15 H 5 -0.000038( 14) 1 -0.000174( 32) 4 -0.000224( 49) 0 16 H 5 -0.000112( 15) 1 0.000459( 33) 4 -0.000013( 50) 0 17 H 4 -0.000122( 16) 3 0.000106( 34) 5 0.000368( 51) 0 18 H 4 0.000066( 17) 3 -0.000375( 35) 5 0.000276( 52) 0 19 H 3 -0.000040( 18) 4 0.000210( 36) 7 0.000175( 53) 0 20 H 3 0.000010( 19) 4 -0.000106( 37) 7 0.000243( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.015837215 RMS 0.004020717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt148 Step number 1 out of a maximum of 100 Point Number: 93 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06441 NET REACTION COORDINATE UP TO THIS POINT = 5.99290 # OF POINTS ALONG THE PATH = 148 # 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 -1.098358 0.523046 -0.395698 2 1 0 -1.435011 1.068780 0.526438 3 6 0 1.591311 0.352886 0.536190 4 6 0 1.403449 0.920845 -0.871428 5 6 0 -0.041280 1.377466 -1.117305 6 6 0 -0.723346 -0.662972 0.338267 7 6 0 0.666103 -0.843532 0.771614 8 1 0 1.003026 -1.713756 0.176798 9 1 0 0.684351 -1.216197 1.800517 10 6 0 -1.758968 -1.634199 0.715968 11 1 0 -2.766095 -1.258527 0.546773 12 1 0 -1.615224 -2.508518 0.062584 13 1 0 -1.627443 -1.992132 1.737770 14 1 0 -2.034151 0.394488 -0.942386 15 1 0 -0.265163 1.353183 -2.184606 16 1 0 -0.170676 2.412828 -0.799262 17 1 0 2.082954 1.758477 -1.033630 18 1 0 1.673438 0.150609 -1.600244 19 1 0 2.622000 0.031101 0.687785 20 1 0 1.384697 1.120306 1.288075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123163 0.000000 3 C 2.851612 3.109859 0.000000 4 C 2.577518 3.167454 1.529464 0.000000 5 C 1.538883 2.177077 2.539520 1.534992 0.000000 6 C 1.444292 1.881712 2.535504 2.914635 2.597555 7 C 2.518626 2.851618 1.530637 2.521169 3.000206 8 H 3.121995 3.716016 2.178589 2.863606 3.510118 9 H 3.320600 3.366911 2.209778 3.496190 3.970807 10 C 2.515138 2.728913 3.899384 4.364511 3.921921 11 H 2.616028 2.681148 4.645831 4.913863 4.140317 12 H 3.109270 3.611745 4.323633 4.663186 4.355492 13 H 3.340320 3.297504 4.159721 4.947692 4.692713 14 H 1.091377 1.723683 3.915596 3.478388 2.228985 15 H 2.140918 2.966343 3.442356 2.166937 1.090800 16 H 2.143532 2.272111 3.021819 2.170044 1.090811 17 H 3.471886 3.909677 2.163732 1.090718 2.159756 18 H 3.045077 3.876631 2.147560 1.094226 2.163023 19 H 3.906023 4.190722 1.090343 2.169714 3.487708 20 H 3.058983 2.921215 1.094054 2.168777 2.808095 6 7 8 9 10 6 C 0.000000 7 C 1.466616 0.000000 8 H 2.027456 1.106622 0.000000 9 H 2.103769 1.094465 1.727883 0.000000 10 C 1.469167 2.551318 2.815252 2.705694 0.000000 11 H 2.137986 3.464500 3.814497 3.671409 1.088147 12 H 2.068209 2.911934 2.738600 3.158885 1.100912 13 H 2.131353 2.741003 3.071399 2.439345 1.090639 14 H 2.115775 3.429557 3.862863 4.184266 2.634661 15 H 3.261855 3.798953 4.073161 4.835751 4.423713 16 H 3.325652 3.711028 4.399882 4.545299 4.604022 17 H 3.952321 3.469413 3.832464 4.340180 5.415876 18 H 3.188152 2.762019 2.661426 3.796265 4.509079 19 H 3.434420 2.144188 2.434484 2.558985 4.686886 20 H 2.919942 2.154011 3.067982 2.492454 4.218676 11 12 13 14 15 11 H 0.000000 12 H 1.766755 0.000000 13 H 1.803658 1.753013 0.000000 14 H 2.342177 3.100469 3.611731 0.000000 15 H 4.531680 4.667469 5.332164 2.364641 0.000000 16 H 4.693277 5.200879 5.287945 2.750767 1.746698 17 H 5.925645 5.751996 5.959427 4.338128 2.646254 18 H 5.128821 4.544365 5.160377 3.773390 2.354959 19 H 5.542075 4.979419 4.822210 4.946641 4.281850 20 H 4.841224 4.865154 4.354593 4.146118 3.851725 16 17 18 19 20 16 H 0.000000 17 H 2.358380 0.000000 18 H 3.026543 1.753281 0.000000 19 H 3.960173 2.497533 2.479744 0.000000 20 H 2.906334 2.507019 3.060404 1.754319 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3048841 2.2209099 1.5968532 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.4998274047 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.098358 0.523046 -0.395698 2 H 2 1.4430 1.100 -1.435011 1.068780 0.526438 3 C 3 1.9255 1.100 1.591311 0.352886 0.536190 4 C 4 1.9255 1.100 1.403449 0.920845 -0.871428 5 C 5 1.9255 1.100 -0.041280 1.377466 -1.117305 6 C 6 1.9255 1.100 -0.723346 -0.662972 0.338267 7 C 7 1.9255 1.100 0.666103 -0.843532 0.771614 8 H 8 1.4430 1.100 1.003026 -1.713756 0.176798 9 H 9 1.4430 1.100 0.684351 -1.216197 1.800517 10 C 10 1.9255 1.100 -1.758968 -1.634199 0.715968 11 H 11 1.4430 1.100 -2.766095 -1.258527 0.546773 12 H 12 1.4430 1.100 -1.615224 -2.508518 0.062584 13 H 13 1.4430 1.100 -1.627443 -1.992132 1.737770 14 H 14 1.4430 1.100 -2.034151 0.394488 -0.942386 15 H 15 1.4430 1.100 -0.265163 1.353183 -2.184606 16 H 16 1.4430 1.100 -0.170676 2.412828 -0.799262 17 H 17 1.4430 1.100 2.082954 1.758477 -1.033630 18 H 18 1.4430 1.100 1.673438 0.150609 -1.600244 19 H 19 1.4430 1.100 2.622000 0.031101 0.687785 20 H 20 1.4430 1.100 1.384697 1.120306 1.288075 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.52D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000011 -0.000249 -0.000437 Rot= 1.000000 0.000092 0.000111 -0.000079 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5812992. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1363. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1233 120. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1363. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-15 for 1011 210. Error on total polarization charges = 0.00948 SCF Done: E(RB3LYP) = -274.452120458 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.94242900D+02 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 -0.001145847 0.001542917 0.000809653 2 1 -0.000550733 0.000330239 -0.000366339 3 6 -0.000269551 -0.000001882 0.000396628 4 6 -0.000071245 -0.001358903 -0.000127836 5 6 0.000184177 -0.000154008 -0.000170278 6 6 -0.000070105 0.001157644 0.000956247 7 6 -0.000060165 0.000075334 -0.000197214 8 1 -0.000057513 0.000051408 -0.000108315 9 1 0.000024789 -0.000116240 -0.000065528 10 6 0.001351573 -0.000594122 -0.000514309 11 1 0.000071226 -0.000114729 0.000142524 12 1 0.000117150 0.000138125 -0.000263226 13 1 0.000250204 -0.000291760 -0.000178795 14 1 0.000220579 -0.000269483 -0.000218159 15 1 0.000013970 -0.000101952 -0.000010643 16 1 0.000141329 0.000025014 -0.000119155 17 1 0.000047817 -0.000184508 -0.000111959 18 1 -0.000077595 -0.000202606 0.000063892 19 1 -0.000021600 0.000044538 0.000104198 20 1 -0.000098459 0.000024974 -0.000021386 ------------------------------------------------------------------- Cartesian Forces: Max 0.001542917 RMS 0.000456930 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000463( 1) 3 C 1 -0.002488( 2) 2 0.013627( 20) 4 C 3 0.002766( 3) 2 0.000695( 21) 1 -0.001634( 38) 0 5 C 1 0.000268( 4) 4 0.012618( 22) 3 -0.001326( 39) 0 6 C 1 0.000569( 5) 5 -0.013793( 23) 4 -0.006852( 40) 0 7 C 3 -0.000007( 6) 4 -0.003083( 24) 6 0.002340( 41) 0 8 H 7 0.000021( 7) 3 -0.000060( 25) 6 -0.000246( 42) 0 9 H 7 -0.000197( 8) 3 0.000299( 26) 6 -0.000718( 43) 0 10 C 6 -0.000592( 9) 1 0.000401( 27) 2 0.006266( 44) 0 11 H 10 -0.000112( 10) 6 0.000219( 28) 9 -0.001329( 45) 0 12 H 10 0.000103( 11) 6 -0.000547( 29) 11 -0.000279( 46) 0 13 H 10 -0.000005( 12) 6 0.000090( 30) 11 -0.000817( 47) 0 14 H 1 0.000033( 13) 5 -0.000027( 31) 6 0.000742( 48) 0 15 H 5 -0.000027( 14) 1 -0.000118( 32) 4 -0.000155( 49) 0 16 H 5 -0.000084( 15) 1 0.000346( 33) 4 0.000031( 50) 0 17 H 4 -0.000116( 16) 3 0.000123( 34) 5 0.000341( 51) 0 18 H 4 0.000058( 17) 3 -0.000341( 35) 5 0.000275( 52) 0 19 H 3 -0.000030( 18) 4 0.000175( 36) 7 0.000142( 53) 0 20 H 3 0.000012( 19) 4 -0.000106( 37) 7 0.000174( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.013792929 RMS 0.003498631 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt149 Step number 1 out of a maximum of 100 Point Number: 94 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06441 NET REACTION COORDINATE UP TO THIS POINT = 6.05731 # OF POINTS ALONG THE PATH = 149 # 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 -1.100382 0.525837 -0.394291 2 1 0 -1.447443 1.076874 0.519526 3 6 0 1.590842 0.352951 0.536969 4 6 0 1.403272 0.918094 -0.871714 5 6 0 -0.040924 1.377134 -1.117584 6 6 0 -0.723532 -0.660655 0.340168 7 6 0 0.665926 -0.843192 0.771349 8 1 0 1.001508 -1.712382 0.174091 9 1 0 0.685054 -1.218901 1.799177 10 6 0 -1.756328 -1.635345 0.714908 11 1 0 -2.764756 -1.261070 0.550302 12 1 0 -1.612431 -2.505285 0.055475 13 1 0 -1.621389 -1.999782 1.733959 14 1 0 -2.030959 0.388495 -0.948092 15 1 0 -0.264839 1.351111 -2.184818 16 1 0 -0.167401 2.413446 -0.801625 17 1 0 2.084157 1.754098 -1.036512 18 1 0 1.671463 0.145567 -1.598802 19 1 0 2.621567 0.032075 0.690165 20 1 0 1.382598 1.121116 1.287604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122121 0.000000 3 C 2.853037 3.123386 0.000000 4 C 2.578775 3.176057 1.529364 0.000000 5 C 1.539581 2.179124 2.539518 1.535211 0.000000 6 C 1.445410 1.890825 2.534256 2.912800 2.596840 7 C 2.520477 2.866425 1.530085 2.519020 2.999592 8 H 3.122599 3.727819 2.178209 2.859112 3.507163 9 H 3.323130 3.384617 2.210054 3.495173 3.971641 10 C 2.516207 2.736734 3.897246 4.361248 3.921181 11 H 2.618289 2.683700 4.645049 4.913588 4.142611 12 H 3.106797 3.615858 4.319989 4.655499 4.349584 13 H 3.343598 3.312237 4.157711 4.944906 4.693903 14 H 1.091573 1.722864 3.914602 3.475666 2.228537 15 H 2.141306 2.964327 3.442092 2.166643 1.090781 16 H 2.144631 2.273845 3.021406 2.169794 1.090765 17 H 3.473091 3.918174 2.163889 1.090718 2.159778 18 H 3.046076 3.883583 2.147330 1.094250 2.163469 19 H 3.908037 4.204470 1.090333 2.169963 3.487979 20 H 3.057502 2.932751 1.094028 2.168940 2.806579 6 7 8 9 10 6 C 0.000000 7 C 1.466231 0.000000 8 H 2.027184 1.106718 0.000000 9 H 2.103440 1.094510 1.727591 0.000000 10 C 1.468712 2.549118 2.811419 2.703592 0.000000 11 H 2.138048 3.463101 3.811819 3.669150 1.088166 12 H 2.067330 2.909629 2.734126 3.158120 1.101070 13 H 2.131211 2.737905 3.065188 2.435920 1.090636 14 H 2.114165 3.427349 3.856013 4.184249 2.633803 15 H 3.260852 3.797395 4.068546 4.835232 4.421749 16 H 3.326119 3.711385 4.397821 4.548054 4.606220 17 H 3.950873 3.467803 3.828076 4.340201 5.413420 18 H 3.185216 2.757964 2.654046 3.792234 4.502738 19 H 3.433958 2.144112 2.435992 2.558306 4.684748 20 H 2.916870 2.153751 3.068200 2.494785 4.216504 11 12 13 14 15 11 H 0.000000 12 H 1.766573 0.000000 13 H 1.803892 1.752975 0.000000 14 H 2.346212 3.091323 3.614555 0.000000 15 H 4.533647 4.659045 5.331558 2.361207 0.000000 16 H 4.698514 5.197754 5.293377 2.755853 1.746789 17 H 5.926313 5.744523 5.958036 4.336689 2.645522 18 H 5.126141 4.532947 5.152930 3.767011 2.354998 19 H 5.541143 4.976723 4.818778 4.945395 4.282140 20 H 4.839315 4.862009 4.354672 4.145774 3.850280 16 17 18 19 20 16 H 0.000000 17 H 2.357844 0.000000 18 H 3.026581 1.753243 0.000000 19 H 3.959131 2.497116 2.480918 0.000000 20 H 2.904736 2.508858 3.060471 1.754420 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3006682 2.2226877 1.5977976 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.5046673386 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.100382 0.525837 -0.394291 2 H 2 1.4430 1.100 -1.447443 1.076874 0.519526 3 C 3 1.9255 1.100 1.590842 0.352951 0.536969 4 C 4 1.9255 1.100 1.403272 0.918094 -0.871714 5 C 5 1.9255 1.100 -0.040924 1.377134 -1.117584 6 C 6 1.9255 1.100 -0.723532 -0.660655 0.340168 7 C 7 1.9255 1.100 0.665926 -0.843192 0.771349 8 H 8 1.4430 1.100 1.001508 -1.712382 0.174091 9 H 9 1.4430 1.100 0.685054 -1.218901 1.799177 10 C 10 1.9255 1.100 -1.756328 -1.635345 0.714908 11 H 11 1.4430 1.100 -2.764756 -1.261070 0.550302 12 H 12 1.4430 1.100 -1.612431 -2.505285 0.055475 13 H 13 1.4430 1.100 -1.621389 -1.999782 1.733959 14 H 14 1.4430 1.100 -2.030959 0.388495 -0.948092 15 H 15 1.4430 1.100 -0.264839 1.351111 -2.184818 16 H 16 1.4430 1.100 -0.167401 2.413446 -0.801625 17 H 17 1.4430 1.100 2.084157 1.754098 -1.036512 18 H 18 1.4430 1.100 1.671463 0.145567 -1.598802 19 H 19 1.4430 1.100 2.621567 0.032075 0.690165 20 H 20 1.4430 1.100 1.382598 1.121116 1.287604 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.49D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000007 -0.000260 -0.000445 Rot= 1.000000 0.000071 0.000096 -0.000074 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5838075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 402. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1374 1020. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 402. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1369 931. Error on total polarization charges = 0.00948 SCF Done: E(RB3LYP) = -274.452206499 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.94910804D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=653394279. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 1.23D-01 1.02D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 7.62D-03 1.43D-02. 57 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 8.97D-05 1.53D-03. 57 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 2.72D-07 7.81D-05. 57 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 3.79D-10 1.99D-06. 32 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 3.79D-13 9.16D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 5.16D-16 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 319 with 63 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 -0.000901629 0.001151685 0.000540978 2 1 -0.000400201 0.000238373 -0.000273956 3 6 -0.000172395 0.000056853 0.000333913 4 6 -0.000081334 -0.001223741 -0.000147798 5 6 0.000155244 -0.000145130 -0.000085534 6 6 -0.000117790 0.001023787 0.000844250 7 6 -0.000092089 0.000209754 -0.000057904 8 1 -0.000062566 0.000063985 -0.000095464 9 1 0.000027085 -0.000090641 -0.000053390 10 6 0.001121026 -0.000535536 -0.000461611 11 1 0.000062863 -0.000100966 0.000139475 12 1 0.000085207 0.000164853 -0.000258141 13 1 0.000219039 -0.000282480 -0.000194353 14 1 0.000154462 -0.000194898 -0.000158482 15 1 0.000009067 -0.000062024 -0.000006702 16 1 0.000117940 0.000012852 -0.000071391 17 1 0.000038640 -0.000170272 -0.000112281 18 1 -0.000080486 -0.000183502 0.000057626 19 1 -0.000015289 0.000033222 0.000082457 20 1 -0.000066796 0.000033828 -0.000021692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223741 RMS 0.000378024 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000350( 1) 3 C 1 -0.002081( 2) 2 0.011677( 20) 4 C 3 0.002273( 3) 2 0.000575( 21) 1 -0.001670( 38) 0 5 C 1 0.000215( 4) 4 0.010427( 22) 3 -0.001302( 39) 0 6 C 1 0.000467( 5) 5 -0.011529( 23) 4 -0.005711( 40) 0 7 C 3 -0.000094( 6) 4 -0.002705( 24) 6 0.001686( 41) 0 8 H 7 0.000003( 7) 3 -0.000056( 25) 6 -0.000246( 42) 0 9 H 7 -0.000197( 8) 3 0.000256( 26) 6 -0.000689( 43) 0 10 C 6 -0.000476( 9) 1 -0.000004( 27) 2 0.005491( 44) 0 11 H 10 -0.000100( 10) 6 0.000197( 28) 9 -0.001346( 45) 0 12 H 10 0.000076( 11) 6 -0.000524( 29) 11 -0.000337( 46) 0 13 H 10 -0.000027( 12) 6 0.000130( 30) 11 -0.000777( 47) 0 14 H 1 0.000028( 13) 5 -0.000018( 31) 6 0.000532( 48) 0 15 H 5 -0.000017( 14) 1 -0.000071( 32) 4 -0.000095( 49) 0 16 H 5 -0.000058( 15) 1 0.000253( 33) 4 0.000067( 50) 0 17 H 4 -0.000109( 16) 3 0.000135( 34) 5 0.000314( 51) 0 18 H 4 0.000051( 17) 3 -0.000304( 35) 5 0.000267( 52) 0 19 H 3 -0.000021( 18) 4 0.000139( 36) 7 0.000110( 53) 0 20 H 3 0.000014( 19) 4 -0.000106( 37) 7 0.000110( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011677293 RMS 0.002950438 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt150 Step number 1 out of a maximum of 100 Point Number: 95 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06441 NET REACTION COORDINATE UP TO THIS POINT = 6.12172 # OF POINTS ALONG THE PATH = 150 # 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 -1.102298 0.528325 -0.393163 2 1 0 -1.458249 1.083918 0.513373 3 6 0 1.590493 0.353175 0.537742 4 6 0 1.403034 0.915108 -0.872122 5 6 0 -0.040560 1.376774 -1.117734 6 6 0 -0.723838 -0.658236 0.342156 7 6 0 0.665645 -0.842475 0.771385 8 1 0 0.999676 -1.710517 0.171415 9 1 0 0.685864 -1.221312 1.798051 10 6 0 -1.753708 -1.636570 0.713722 11 1 0 -2.763474 -1.263522 0.554565 12 1 0 -1.610172 -2.501006 0.046813 13 1 0 -1.614892 -2.008868 1.729299 14 1 0 -2.028269 0.383324 -0.953005 15 1 0 -0.264604 1.349712 -2.184905 16 1 0 -0.164087 2.413833 -0.803195 17 1 0 2.085394 1.749282 -1.039998 18 1 0 1.669024 0.140010 -1.597304 19 1 0 2.621196 0.032959 0.692408 20 1 0 1.380958 1.122327 1.286971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121246 0.000000 3 C 2.854538 3.135189 0.000000 4 C 2.579862 3.183557 1.529257 0.000000 5 C 1.540180 2.180853 2.539428 1.535391 0.000000 6 C 1.446325 1.898362 2.533246 2.910922 2.596039 7 C 2.522080 2.878973 1.529546 2.516735 2.998760 8 H 3.122412 3.737272 2.177633 2.854046 3.503622 9 H 3.325684 3.400251 2.210371 3.494059 3.972348 10 C 2.517201 2.743809 3.895347 4.357864 3.920376 11 H 2.620766 2.686221 4.644461 4.913416 4.145119 12 H 3.102960 3.618347 4.316436 4.646901 4.342468 13 H 3.347380 3.326911 4.156146 4.942156 4.695391 14 H 1.091728 1.722214 3.913908 3.473208 2.228243 15 H 2.141668 2.962455 3.441987 2.166401 1.090771 16 H 2.145578 2.275276 3.020426 2.169515 1.090726 17 H 3.474264 3.925950 2.164095 1.090707 2.159742 18 H 3.046468 3.889185 2.147098 1.094265 2.163850 19 H 3.910020 4.216449 1.090325 2.170221 3.488180 20 H 3.056509 2.942963 1.094004 2.169126 2.805007 6 7 8 9 10 6 C 0.000000 7 C 1.465894 0.000000 8 H 2.026560 1.106814 0.000000 9 H 2.103318 1.094518 1.727352 0.000000 10 C 1.468274 2.546994 2.807256 2.701799 0.000000 11 H 2.138131 3.461669 3.808924 3.666875 1.088174 12 H 2.066063 2.907762 2.729781 3.158518 1.101191 13 H 2.131279 2.734763 3.058101 2.432787 1.090537 14 H 2.112778 3.425387 3.849278 4.184458 2.633122 15 H 3.260182 3.796142 4.063945 4.835027 4.420107 16 H 3.326072 3.710969 4.394823 4.550074 4.608003 17 H 3.949465 3.466121 3.823155 4.340235 5.410936 18 H 3.181900 2.753676 2.645911 3.787907 4.495795 19 H 3.433610 2.144015 2.437308 2.557568 4.682687 20 H 2.914318 2.153590 3.068363 2.497400 4.215004 11 12 13 14 15 11 H 0.000000 12 H 1.766149 0.000000 13 H 1.804101 1.752992 0.000000 14 H 2.350616 3.081201 3.617764 0.000000 15 H 4.536302 4.649639 5.331447 2.358388 0.000000 16 H 4.703537 5.193199 5.298928 2.760540 1.746877 17 H 5.927152 5.736141 5.956913 4.335393 2.644420 18 H 5.123229 4.520090 5.144713 3.760890 2.355328 19 H 5.540265 4.974158 4.815459 4.944458 4.282593 20 H 4.837873 4.859362 4.356049 4.145654 3.848831 16 17 18 19 20 16 H 0.000000 17 H 2.357513 0.000000 18 H 3.026743 1.753199 0.000000 19 H 3.957674 2.496813 2.482110 0.000000 20 H 2.902403 2.510794 3.060550 1.754542 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2968924 2.2245026 1.5988220 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.5195233926 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.102298 0.528325 -0.393163 2 H 2 1.4430 1.100 -1.458249 1.083918 0.513373 3 C 3 1.9255 1.100 1.590493 0.353175 0.537742 4 C 4 1.9255 1.100 1.403034 0.915108 -0.872122 5 C 5 1.9255 1.100 -0.040560 1.376774 -1.117734 6 C 6 1.9255 1.100 -0.723838 -0.658236 0.342156 7 C 7 1.9255 1.100 0.665645 -0.842475 0.771385 8 H 8 1.4430 1.100 0.999676 -1.710517 0.171415 9 H 9 1.4430 1.100 0.685864 -1.221312 1.798051 10 C 10 1.9255 1.100 -1.753708 -1.636570 0.713722 11 H 11 1.4430 1.100 -2.763474 -1.263522 0.554565 12 H 12 1.4430 1.100 -1.610172 -2.501006 0.046813 13 H 13 1.4430 1.100 -1.614892 -2.008868 1.729299 14 H 14 1.4430 1.100 -2.028269 0.383324 -0.953005 15 H 15 1.4430 1.100 -0.264604 1.349712 -2.184905 16 H 16 1.4430 1.100 -0.164087 2.413833 -0.803195 17 H 17 1.4430 1.100 2.085394 1.749282 -1.039998 18 H 18 1.4430 1.100 1.669024 0.140010 -1.597304 19 H 19 1.4430 1.100 2.621196 0.032959 0.692408 20 H 20 1.4430 1.100 1.380958 1.122327 1.286971 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.47D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000021 -0.000259 -0.000442 Rot= 1.000000 0.000048 0.000076 -0.000064 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5846448. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1376. Iteration 1 A*A^-1 deviation from orthogonality is 1.18D-15 for 1126 681. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1376. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1235 90. Error on total polarization charges = 0.00948 SCF Done: E(RB3LYP) = -274.452277165 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.95535053D+02 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 -0.000670827 0.000824468 0.000355339 2 1 -0.000282227 0.000174321 -0.000186990 3 6 -0.000097848 0.000107020 0.000262029 4 6 -0.000090723 -0.001077744 -0.000172998 5 6 0.000129254 -0.000121394 -0.000025268 6 6 -0.000125440 0.000845325 0.000700285 7 6 -0.000112425 0.000312564 0.000075135 8 1 -0.000057169 0.000061922 -0.000070762 9 1 0.000022770 -0.000061832 -0.000030256 10 6 0.000895701 -0.000460530 -0.000435103 11 1 0.000044315 -0.000070647 0.000139648 12 1 0.000048110 0.000157907 -0.000265515 13 1 0.000194741 -0.000280386 -0.000171409 14 1 0.000094481 -0.000134214 -0.000115039 15 1 0.000004724 -0.000030101 0.000000101 16 1 0.000098131 0.000005642 -0.000034194 17 1 0.000034831 -0.000150424 -0.000111011 18 1 -0.000079646 -0.000167279 0.000046338 19 1 -0.000010484 0.000024467 0.000062428 20 1 -0.000040269 0.000040915 -0.000022762 ------------------------------------------------------------------- Cartesian Forces: Max 0.001077744 RMS 0.000307770 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000224( 1) 3 C 1 -0.001688( 2) 2 0.009698( 20) 4 C 3 0.001803( 3) 2 0.000337( 21) 1 -0.001691( 38) 0 5 C 1 0.000183( 4) 4 0.008284( 22) 3 -0.001386( 39) 0 6 C 1 0.000355( 5) 5 -0.009184( 23) 4 -0.004692( 40) 0 7 C 3 -0.000156( 6) 4 -0.002153( 24) 6 0.001064( 41) 0 8 H 7 -0.000011( 7) 3 -0.000041( 25) 6 -0.000207( 42) 0 9 H 7 -0.000188( 8) 3 0.000213( 26) 6 -0.000638( 43) 0 10 C 6 -0.000351( 9) 1 -0.000375( 27) 2 0.004666( 44) 0 11 H 10 -0.000073( 10) 6 0.000151( 28) 9 -0.001353( 45) 0 12 H 10 0.000081( 11) 6 -0.000466( 29) 11 -0.000387( 46) 0 13 H 10 -0.000011( 12) 6 0.000155( 30) 11 -0.000725( 47) 0 14 H 1 0.000032( 13) 5 -0.000012( 31) 6 0.000358( 48) 0 15 H 5 -0.000011( 14) 1 -0.000033( 32) 4 -0.000044( 49) 0 16 H 5 -0.000036( 15) 1 0.000181( 33) 4 0.000090( 50) 0 17 H 4 -0.000095( 16) 3 0.000141( 34) 5 0.000287( 51) 0 18 H 4 0.000049( 17) 3 -0.000265( 35) 5 0.000255( 52) 0 19 H 3 -0.000015( 18) 4 0.000105( 36) 7 0.000083( 53) 0 20 H 3 0.000015( 19) 4 -0.000108( 37) 7 0.000057( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009697961 RMS 0.002403022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt151 Step number 1 out of a maximum of 100 Point Number: 96 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06439 NET REACTION COORDINATE UP TO THIS POINT = 6.18611 # OF POINTS ALONG THE PATH = 151 # 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 -1.104028 0.530466 -0.392253 2 1 0 -1.467216 1.089923 0.508228 3 6 0 1.590271 0.353584 0.538450 4 6 0 1.402733 0.911955 -0.872710 5 6 0 -0.040194 1.376431 -1.117753 6 6 0 -0.724194 -0.655895 0.344107 7 6 0 0.665275 -0.841364 0.771832 8 1 0 0.997766 -1.708426 0.169388 9 1 0 0.686569 -1.222994 1.797447 10 6 0 -1.751223 -1.637875 0.712378 11 1 0 -2.762291 -1.265423 0.559803 12 1 0 -1.609035 -2.495786 0.036434 13 1 0 -1.607976 -2.019502 1.723836 14 1 0 -2.026181 0.379121 -0.957046 15 1 0 -0.264509 1.349044 -2.184845 16 1 0 -0.160762 2.414028 -0.803926 17 1 0 2.086690 1.744107 -1.044111 18 1 0 1.666115 0.134010 -1.595843 19 1 0 2.620895 0.033765 0.694415 20 1 0 1.379851 1.123991 1.286113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120608 0.000000 3 C 2.856001 3.145049 0.000000 4 C 2.580741 3.189870 1.529157 0.000000 5 C 1.540698 2.182268 2.539220 1.535520 0.000000 6 C 1.447049 1.904441 2.532502 2.909057 2.595233 7 C 2.523380 2.889095 1.529048 2.514456 2.997804 8 H 3.121797 3.744556 2.176960 2.848923 3.500062 9 H 3.328009 3.413276 2.210735 3.492941 3.972856 10 C 2.518089 2.750130 3.893808 4.354489 3.919571 11 H 2.623254 2.688407 4.643968 4.913297 4.147698 12 H 3.097903 3.619393 4.313524 4.637886 4.334452 13 H 3.351736 3.341562 4.155173 4.939622 4.697332 14 H 1.091908 1.721833 3.913552 3.471091 2.228138 15 H 2.142020 2.960792 3.442018 2.166205 1.090758 16 H 2.146400 2.276362 3.018860 2.169210 1.090702 17 H 3.475418 3.932933 2.164367 1.090712 2.159686 18 H 3.046227 3.893410 2.146898 1.094299 2.164179 19 H 3.911856 4.226439 1.090319 2.170487 3.488280 20 H 3.055951 2.951619 1.093985 2.169331 2.803359 6 7 8 9 10 6 C 0.000000 7 C 1.465596 0.000000 8 H 2.025708 1.106926 0.000000 9 H 2.103343 1.094523 1.727155 0.000000 10 C 1.467889 2.545078 2.802990 2.700431 0.000000 11 H 2.138198 3.460200 3.806140 3.664450 1.088236 12 H 2.064656 2.906958 2.726357 3.160848 1.101421 13 H 2.131702 2.731665 3.050077 2.429976 1.090508 14 H 2.111735 3.423819 3.843300 4.184855 2.632651 15 H 3.259859 3.795303 4.060034 4.835140 4.418812 16 H 3.325636 3.709842 4.391372 4.551158 4.609410 17 H 3.948192 3.464496 3.818156 4.340332 5.408570 18 H 3.178196 2.749349 2.637669 3.783568 4.488391 19 H 3.433361 2.143898 2.438326 2.556901 4.680825 20 H 2.912451 2.153538 3.068493 2.500088 4.214344 11 12 13 14 15 11 H 0.000000 12 H 1.765702 0.000000 13 H 1.804453 1.753332 0.000000 14 H 2.355252 3.070195 3.621521 0.000000 15 H 4.539542 4.639455 5.331960 2.356210 0.000000 16 H 4.708085 5.187482 5.304734 2.764793 1.746966 17 H 5.928105 5.727360 5.956244 4.334337 2.643007 18 H 5.120156 4.506302 5.135908 3.755155 2.355959 19 H 5.539377 4.972311 4.812377 4.943876 4.283183 20 H 4.836751 4.857769 4.358929 4.145799 3.847352 16 17 18 19 20 16 H 0.000000 17 H 2.357440 0.000000 18 H 3.027060 1.753198 0.000000 19 H 3.955792 2.496621 2.483331 0.000000 20 H 2.899301 2.512789 3.060666 1.754676 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2935619 2.2262284 1.5998675 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.5385117731 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.104028 0.530466 -0.392253 2 H 2 1.4430 1.100 -1.467216 1.089923 0.508228 3 C 3 1.9255 1.100 1.590271 0.353584 0.538450 4 C 4 1.9255 1.100 1.402733 0.911955 -0.872710 5 C 5 1.9255 1.100 -0.040194 1.376431 -1.117753 6 C 6 1.9255 1.100 -0.724194 -0.655895 0.344107 7 C 7 1.9255 1.100 0.665275 -0.841364 0.771832 8 H 8 1.4430 1.100 0.997766 -1.708426 0.169388 9 H 9 1.4430 1.100 0.686569 -1.222994 1.797447 10 C 10 1.9255 1.100 -1.751223 -1.637875 0.712378 11 H 11 1.4430 1.100 -2.762291 -1.265423 0.559803 12 H 12 1.4430 1.100 -1.609035 -2.495786 0.036434 13 H 13 1.4430 1.100 -1.607976 -2.019502 1.723836 14 H 14 1.4430 1.100 -2.026181 0.379121 -0.957046 15 H 15 1.4430 1.100 -0.264509 1.349044 -2.184845 16 H 16 1.4430 1.100 -0.160762 2.414028 -0.803926 17 H 17 1.4430 1.100 2.086690 1.744107 -1.044111 18 H 18 1.4430 1.100 1.666115 0.134010 -1.595843 19 H 19 1.4430 1.100 2.620895 0.033765 0.694415 20 H 20 1.4430 1.100 1.379851 1.123991 1.286113 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.46D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000026 -0.000243 -0.000419 Rot= 1.000000 0.000027 0.000054 -0.000048 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5804643. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1391. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1384 909. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1391. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1390 919. Error on total polarization charges = 0.00948 SCF Done: E(RB3LYP) = -274.452335472 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.96178143D+02 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 -0.000512221 0.000589000 0.000243136 2 1 -0.000180255 0.000107451 -0.000141162 3 6 -0.000043017 0.000144423 0.000186477 4 6 -0.000089419 -0.000932169 -0.000207249 5 6 0.000107722 -0.000089206 0.000019443 6 6 -0.000113032 0.000651846 0.000564550 7 6 -0.000112543 0.000366728 0.000196754 8 1 -0.000047210 0.000055069 -0.000032209 9 1 0.000012419 -0.000026444 -0.000011594 10 6 0.000687878 -0.000445210 -0.000403695 11 1 0.000050847 -0.000052293 0.000144911 12 1 -0.000005228 0.000193879 -0.000232779 13 1 0.000165942 -0.000250983 -0.000211704 14 1 0.000078559 -0.000085560 -0.000063224 15 1 -0.000000915 -0.000006844 0.000003488 16 1 0.000081164 -0.000002458 -0.000008267 17 1 0.000025382 -0.000138177 -0.000105803 18 1 -0.000078947 -0.000142509 0.000040954 19 1 -0.000007111 0.000019049 0.000044800 20 1 -0.000020015 0.000044407 -0.000026827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932169 RMS 0.000253506 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000126( 1) 3 C 1 -0.001334( 2) 2 0.007885( 20) 4 C 3 0.001383( 3) 2 0.000020( 21) 1 -0.001664( 38) 0 5 C 1 0.000159( 4) 4 0.006342( 22) 3 -0.001514( 39) 0 6 C 1 0.000250( 5) 5 -0.006957( 23) 4 -0.003812( 40) 0 7 C 3 -0.000193( 6) 4 -0.001527( 24) 6 0.000561( 41) 0 8 H 7 -0.000029( 7) 3 -0.000016( 25) 6 -0.000142( 42) 0 9 H 7 -0.000190( 8) 3 0.000174( 26) 6 -0.000582( 43) 0 10 C 6 -0.000241( 9) 1 -0.000742( 27) 2 0.003896( 44) 0 11 H 10 -0.000073( 10) 6 0.000113( 28) 9 -0.001388( 45) 0 12 H 10 0.000025( 11) 6 -0.000398( 29) 11 -0.000448( 46) 0 13 H 10 -0.000063( 12) 6 0.000175( 30) 11 -0.000682( 47) 0 14 H 1 0.000000( 13) 5 -0.000006( 31) 6 0.000240( 48) 0 15 H 5 -0.000005( 14) 1 -0.000010( 32) 4 -0.000005( 49) 0 16 H 5 -0.000022( 15) 1 0.000123( 33) 4 0.000105( 50) 0 17 H 4 -0.000090( 16) 3 0.000142( 34) 5 0.000257( 51) 0 18 H 4 0.000038( 17) 3 -0.000222( 35) 5 0.000237( 52) 0 19 H 3 -0.000011( 18) 4 0.000074( 36) 7 0.000062( 53) 0 20 H 3 0.000012( 19) 4 -0.000111( 37) 7 0.000017( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007885041 RMS 0.001906107 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt152 Step number 1 out of a maximum of 100 Point Number: 97 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06438 NET REACTION COORDINATE UP TO THIS POINT = 6.25049 # OF POINTS ALONG THE PATH = 152 # 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 -1.105498 0.532228 -0.391493 2 1 0 -1.474092 1.094704 0.504209 3 6 0 1.590176 0.354169 0.539010 4 6 0 1.402369 0.908747 -0.873513 5 6 0 -0.039843 1.376138 -1.117640 6 6 0 -0.724533 -0.653800 0.345917 7 6 0 0.664853 -0.839913 0.772774 8 1 0 0.996040 -1.706481 0.168738 9 1 0 0.686909 -1.223427 1.797662 10 6 0 -1.748995 -1.639230 0.710844 11 1 0 -2.761189 -1.266472 0.566132 12 1 0 -1.609637 -2.489583 0.024482 13 1 0 -1.600759 -2.031477 1.717420 14 1 0 -2.024606 0.375938 -0.960036 15 1 0 -0.264638 1.349092 -2.184630 16 1 0 -0.157520 2.414054 -0.803843 17 1 0 2.087990 1.738728 -1.048737 18 1 0 1.662802 0.127808 -1.594528 19 1 0 2.620682 0.034533 0.696081 20 1 0 1.379281 1.126086 1.284953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120055 0.000000 3 C 2.857306 3.152672 0.000000 4 C 2.581377 3.194797 1.529068 0.000000 5 C 1.541135 2.183271 2.538872 1.535588 0.000000 6 C 1.447608 1.908968 2.532028 2.907280 2.594504 7 C 2.524367 2.896542 1.528626 2.512369 2.996856 8 H 3.121240 3.749764 2.176322 2.844434 3.497194 9 H 3.329781 3.422963 2.211087 3.491880 3.973021 10 C 2.518822 2.755479 3.892715 4.351261 3.918801 11 H 2.625581 2.689907 4.643445 4.913183 4.150205 12 H 3.091687 3.618788 4.311666 4.628955 4.325795 13 H 3.356394 3.355731 4.154759 4.937270 4.699561 14 H 1.091983 1.721541 3.913344 3.469226 2.228122 15 H 2.142348 2.959282 3.442153 2.166066 1.090748 16 H 2.147083 2.277070 3.016756 2.168883 1.090681 17 H 3.476490 3.938888 2.164662 1.090710 2.159605 18 H 3.045379 3.896112 2.146741 1.094328 2.164429 19 H 3.913430 4.234142 1.090313 2.170752 3.488250 20 H 3.055694 2.958426 1.093967 2.169504 2.801588 6 7 8 9 10 6 C 0.000000 7 C 1.465347 0.000000 8 H 2.024822 1.107016 0.000000 9 H 2.103380 1.094516 1.726933 0.000000 10 C 1.467571 2.543503 2.798861 2.699573 0.000000 11 H 2.138183 3.458673 3.803721 3.661680 1.088313 12 H 2.063208 2.907690 2.724630 3.165666 1.101642 13 H 2.132320 2.728586 3.040955 2.427511 1.090426 14 H 2.110939 3.422589 3.838607 4.185114 2.632242 15 H 3.259869 3.794988 4.057607 4.835488 4.417822 16 H 3.324933 3.708142 4.388100 4.551061 4.610442 17 H 3.947093 3.463035 3.813669 4.340435 5.406402 18 H 3.174210 2.745269 2.630265 3.779571 4.480795 19 H 3.433203 2.143782 2.438992 2.556447 4.679293 20 H 2.911325 2.153575 3.068590 2.502491 4.214580 11 12 13 14 15 11 H 0.000000 12 H 1.765066 0.000000 13 H 1.804798 1.753847 0.000000 14 H 2.359926 3.058216 3.625474 0.000000 15 H 4.543196 4.628674 5.332866 2.354601 0.000000 16 H 4.711920 5.180774 5.310598 2.768452 1.747052 17 H 5.929044 5.718642 5.955917 4.333418 2.641388 18 H 5.117046 4.492303 5.126631 3.749817 2.356858 19 H 5.538414 4.971700 4.809584 4.943479 4.283881 20 H 4.835754 4.857518 4.363241 4.145979 3.845804 16 17 18 19 20 16 H 0.000000 17 H 2.357615 0.000000 18 H 3.027487 1.753208 0.000000 19 H 3.953517 2.496484 2.484578 0.000000 20 H 2.895460 2.514699 3.060778 1.754804 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2907723 2.2277785 1.6008838 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.5612004143 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.105498 0.532228 -0.391493 2 H 2 1.4430 1.100 -1.474092 1.094704 0.504209 3 C 3 1.9255 1.100 1.590176 0.354169 0.539010 4 C 4 1.9255 1.100 1.402369 0.908747 -0.873513 5 C 5 1.9255 1.100 -0.039843 1.376138 -1.117640 6 C 6 1.9255 1.100 -0.724533 -0.653800 0.345917 7 C 7 1.9255 1.100 0.664853 -0.839913 0.772774 8 H 8 1.4430 1.100 0.996040 -1.706481 0.168738 9 H 9 1.4430 1.100 0.686909 -1.223427 1.797662 10 C 10 1.9255 1.100 -1.748995 -1.639230 0.710844 11 H 11 1.4430 1.100 -2.761189 -1.266472 0.566132 12 H 12 1.4430 1.100 -1.609637 -2.489583 0.024482 13 H 13 1.4430 1.100 -1.600759 -2.031477 1.717420 14 H 14 1.4430 1.100 -2.024606 0.375938 -0.960036 15 H 15 1.4430 1.100 -0.264638 1.349092 -2.184630 16 H 16 1.4430 1.100 -0.157520 2.414054 -0.803843 17 H 17 1.4430 1.100 2.087990 1.738728 -1.048737 18 H 18 1.4430 1.100 1.662802 0.127808 -1.594528 19 H 19 1.4430 1.100 2.620682 0.034533 0.696081 20 H 20 1.4430 1.100 1.379281 1.126086 1.284953 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.45D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000023 -0.000210 -0.000374 Rot= 1.000000 0.000010 0.000031 -0.000028 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5854827. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1392. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1336 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1392. Iteration 1 A^-1*A deviation from orthogonality is 5.23D-13 for 1141 1112. Error on total polarization charges = 0.00948 SCF Done: E(RB3LYP) = -274.452384848 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.96900931D+02 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 -0.000347598 0.000403027 0.000182428 2 1 -0.000117930 0.000083305 -0.000080381 3 6 -0.000006439 0.000163351 0.000113137 4 6 -0.000090694 -0.000800608 -0.000236995 5 6 0.000087117 -0.000061230 0.000044972 6 6 -0.000079858 0.000471925 0.000439879 7 6 -0.000106890 0.000396239 0.000299237 8 1 -0.000033383 0.000036740 0.000005110 9 1 0.000001019 0.000005558 0.000013796 10 6 0.000514611 -0.000426126 -0.000392670 11 1 0.000057358 -0.000034026 0.000151507 12 1 -0.000052204 0.000222328 -0.000204391 13 1 0.000141092 -0.000226032 -0.000239480 14 1 0.000038790 -0.000054795 -0.000045986 15 1 -0.000005384 0.000008364 0.000005786 16 1 0.000066883 -0.000004752 0.000009061 17 1 0.000018844 -0.000123706 -0.000099029 18 1 -0.000075790 -0.000121094 0.000033475 19 1 -0.000003607 0.000015510 0.000030458 20 1 -0.000005938 0.000046022 -0.000029914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800608 RMS 0.000212061 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000008( 1) 3 C 1 -0.001044( 2) 2 0.006357( 20) 4 C 3 0.001046( 3) 2 -0.000330( 21) 1 -0.001641( 38) 0 5 C 1 0.000141( 4) 4 0.004735( 22) 3 -0.001662( 39) 0 6 C 1 0.000146( 5) 5 -0.005054( 23) 4 -0.003140( 40) 0 7 C 3 -0.000207( 6) 4 -0.000883( 24) 6 0.000152( 41) 0 8 H 7 -0.000037( 7) 3 0.000014( 25) 6 -0.000064( 42) 0 9 H 7 -0.000183( 8) 3 0.000138( 26) 6 -0.000524( 43) 0 10 C 6 -0.000155( 9) 1 -0.001069( 27) 2 0.003232( 44) 0 11 H 10 -0.000074( 10) 6 0.000075( 28) 9 -0.001416( 45) 0 12 H 10 -0.000022( 11) 6 -0.000335( 29) 11 -0.000499( 46) 0 13 H 10 -0.000102( 12) 6 0.000190( 30) 11 -0.000641( 47) 0 14 H 1 0.000012( 13) 5 -0.000004( 31) 6 0.000146( 48) 0 15 H 5 -0.000001( 14) 1 0.000004( 32) 4 0.000021( 49) 0 16 H 5 -0.000010( 15) 1 0.000083( 33) 4 0.000108( 50) 0 17 H 4 -0.000082( 16) 3 0.000138( 34) 5 0.000227( 51) 0 18 H 4 0.000031( 17) 3 -0.000183( 35) 5 0.000218( 52) 0 19 H 3 -0.000007( 18) 4 0.000048( 36) 7 0.000047( 53) 0 20 H 3 0.000010( 19) 4 -0.000112( 37) 7 -0.000011( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006357083 RMS 0.001502258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt153 Step number 1 out of a maximum of 100 Point Number: 98 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06435 NET REACTION COORDINATE UP TO THIS POINT = 6.31484 # OF POINTS ALONG THE PATH = 153 # 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 -1.106660 0.533614 -0.390801 2 1 0 -1.478994 1.098421 0.501368 3 6 0 1.590197 0.354865 0.539357 4 6 0 1.401949 0.905636 -0.874520 5 6 0 -0.039535 1.375917 -1.117428 6 6 0 -0.724786 -0.652075 0.347508 7 6 0 0.664426 -0.838235 0.774212 8 1 0 0.994701 -1.705054 0.169909 9 1 0 0.686724 -1.222345 1.798876 10 6 0 -1.747113 -1.640572 0.709126 11 1 0 -2.760166 -1.266480 0.573414 12 1 0 -1.612166 -2.482582 0.011347 13 1 0 -1.593495 -2.044365 1.710193 14 1 0 -2.023530 0.373699 -0.962043 15 1 0 -0.265014 1.349713 -2.184287 16 1 0 -0.154482 2.413967 -0.803111 17 1 0 2.089223 1.733414 -1.053617 18 1 0 1.659264 0.121733 -1.593475 19 1 0 2.620572 0.035260 0.697315 20 1 0 1.379212 1.128477 1.283500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119646 0.000000 3 C 2.858353 3.158204 0.000000 4 C 2.581764 3.198448 1.528998 0.000000 5 C 1.541498 2.183929 2.538407 1.535593 0.000000 6 C 1.448029 1.912261 2.531774 2.905653 2.593908 7 C 2.525069 2.901609 1.528298 2.510646 2.996053 8 H 3.121178 3.753466 2.175862 2.841194 3.495606 9 H 3.330811 3.429259 2.211389 3.490973 3.972813 10 C 2.519346 2.759916 3.892072 4.348298 3.918076 11 H 2.627571 2.690604 4.642798 4.913023 4.152474 12 H 3.084590 3.616827 4.311036 4.620570 4.316864 13 H 3.361125 3.369195 4.154883 4.935173 4.701974 14 H 1.092035 1.721428 3.913257 3.467640 2.228188 15 H 2.142656 2.957979 3.442349 2.165978 1.090740 16 H 2.147642 2.277424 3.014303 2.168557 1.090668 17 H 3.477429 3.943776 2.164946 1.090706 2.159512 18 H 3.044077 3.897558 2.146648 1.094354 2.164605 19 H 3.914666 4.239711 1.090308 2.171005 3.488098 20 H 3.055603 2.963440 1.093955 2.169614 2.799737 6 7 8 9 10 6 C 0.000000 7 C 1.465142 0.000000 8 H 2.024090 1.107086 0.000000 9 H 2.103340 1.094520 1.726670 0.000000 10 C 1.467326 2.542342 2.795077 2.699265 0.000000 11 H 2.138059 3.457100 3.801866 3.658518 1.088411 12 H 2.061844 2.910105 2.724967 3.173067 1.101856 13 H 2.133082 2.725623 3.030901 2.425486 1.090313 14 H 2.110420 3.421765 3.835655 4.185153 2.631825 15 H 3.260143 3.795219 4.057182 4.835998 4.417042 16 H 3.324122 3.706126 4.385627 4.549805 4.611140 17 H 3.946183 3.461847 3.810258 4.340534 5.404491 18 H 3.170156 2.741749 2.624562 3.776298 4.473376 19 H 3.433106 2.143691 2.439325 2.556320 4.678164 20 H 2.910886 2.153659 3.068686 2.504300 4.215619 11 12 13 14 15 11 H 0.000000 12 H 1.764292 0.000000 13 H 1.805129 1.754554 0.000000 14 H 2.364413 3.045497 3.629437 0.000000 15 H 4.546995 4.617587 5.334004 2.353479 0.000000 16 H 4.714880 5.173430 5.316407 2.771515 1.747141 17 H 5.929854 5.710434 5.955895 4.332661 2.639711 18 H 5.114089 4.478858 5.117289 3.745019 2.357931 19 H 5.537347 4.972540 4.807195 4.943248 4.284627 20 H 4.834717 4.858648 4.368751 4.146180 3.844213 16 17 18 19 20 16 H 0.000000 17 H 2.357990 0.000000 18 H 3.027984 1.753234 0.000000 19 H 3.951006 2.496362 2.485822 0.000000 20 H 2.891132 2.516382 3.060874 1.754910 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2884543 2.2290913 1.6018162 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.5832691279 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.106660 0.533614 -0.390801 2 H 2 1.4430 1.100 -1.478994 1.098421 0.501368 3 C 3 1.9255 1.100 1.590197 0.354865 0.539357 4 C 4 1.9255 1.100 1.401949 0.905636 -0.874520 5 C 5 1.9255 1.100 -0.039535 1.375917 -1.117428 6 C 6 1.9255 1.100 -0.724786 -0.652075 0.347508 7 C 7 1.9255 1.100 0.664426 -0.838235 0.774212 8 H 8 1.4430 1.100 0.994701 -1.705054 0.169909 9 H 9 1.4430 1.100 0.686724 -1.222345 1.798876 10 C 10 1.9255 1.100 -1.747113 -1.640572 0.709126 11 H 11 1.4430 1.100 -2.760166 -1.266480 0.573414 12 H 12 1.4430 1.100 -1.612166 -2.482582 0.011347 13 H 13 1.4430 1.100 -1.593495 -2.044365 1.710193 14 H 14 1.4430 1.100 -2.023530 0.373699 -0.962043 15 H 15 1.4430 1.100 -0.265014 1.349713 -2.184287 16 H 16 1.4430 1.100 -0.154482 2.413967 -0.803111 17 H 17 1.4430 1.100 2.089223 1.733414 -1.053617 18 H 18 1.4430 1.100 1.659264 0.121733 -1.593475 19 H 19 1.4430 1.100 2.620572 0.035260 0.697315 20 H 20 1.4430 1.100 1.379212 1.128477 1.283500 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.44D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= 0.000010 -0.000164 -0.000315 Rot= 1.000000 -0.000003 0.000011 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5863212. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 813. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1236 118. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 813. Iteration 1 A^-1*A deviation from orthogonality is 3.79D-14 for 1140 1112. Error on total polarization charges = 0.00948 SCF Done: E(RB3LYP) = -274.452428691 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.97715709D+02 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 -0.000230702 0.000280073 0.000156375 2 1 -0.000076339 0.000066943 -0.000039262 3 6 0.000018265 0.000165454 0.000051883 4 6 -0.000093657 -0.000693542 -0.000257858 5 6 0.000067773 -0.000040092 0.000056572 6 6 -0.000046304 0.000335211 0.000346190 7 6 -0.000096642 0.000404590 0.000377173 8 1 -0.000020251 0.000016939 0.000038085 9 1 -0.000009625 0.000031819 0.000036841 10 6 0.000383373 -0.000412364 -0.000397234 11 1 0.000068098 -0.000021625 0.000158369 12 1 -0.000089475 0.000249667 -0.000177117 13 1 0.000120395 -0.000204565 -0.000262375 14 1 0.000012174 -0.000034077 -0.000033927 15 1 -0.000008977 0.000016588 0.000007826 16 1 0.000056038 -0.000005679 0.000018183 17 1 0.000014451 -0.000109786 -0.000091954 18 1 -0.000071468 -0.000104069 0.000025485 19 1 -0.000000823 0.000012949 0.000019243 20 1 0.000003695 0.000045568 -0.000032497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693542 RMS 0.000186974 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000084( 1) 3 C 1 -0.000827( 2) 2 0.005210( 20) 4 C 3 0.000803( 3) 2 -0.000643( 21) 1 -0.001636( 38) 0 5 C 1 0.000125( 4) 4 0.003546( 22) 3 -0.001766( 39) 0 6 C 1 0.000055( 5) 5 -0.003612( 23) 4 -0.002653( 40) 0 7 C 3 -0.000207( 6) 4 -0.000322( 24) 6 -0.000147( 41) 0 8 H 7 -0.000041( 7) 3 0.000044( 25) 6 0.000009( 42) 0 9 H 7 -0.000176( 8) 3 0.000109( 26) 6 -0.000471( 43) 0 10 C 6 -0.000096( 9) 1 -0.001336( 27) 2 0.002728( 44) 0 11 H 10 -0.000081( 10) 6 0.000047( 28) 9 -0.001436( 45) 0 12 H 10 -0.000066( 11) 6 -0.000287( 29) 11 -0.000539( 46) 0 13 H 10 -0.000134( 12) 6 0.000201( 30) 11 -0.000605( 47) 0 14 H 1 0.000020( 13) 5 -0.000002( 31) 6 0.000082( 48) 0 15 H 5 0.000000( 14) 1 0.000010( 32) 4 0.000038( 49) 0 16 H 5 -0.000003( 15) 1 0.000058( 33) 4 0.000105( 50) 0 17 H 4 -0.000074( 16) 3 0.000132( 34) 5 0.000202( 51) 0 18 H 4 0.000028( 17) 3 -0.000149( 35) 5 0.000199( 52) 0 19 H 3 -0.000004( 18) 4 0.000028( 36) 7 0.000036( 53) 0 20 H 3 0.000006( 19) 4 -0.000111( 37) 7 -0.000029( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005209921 RMS 0.001217742 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt154 Step number 1 out of a maximum of 100 Point Number: 99 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06435 NET REACTION COORDINATE UP TO THIS POINT = 6.37918 # OF POINTS ALONG THE PATH = 154 # 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 -1.107540 0.534693 -0.390124 2 1 0 -1.482265 1.101278 0.499545 3 6 0 1.590317 0.355590 0.539488 4 6 0 1.401488 0.902718 -0.875672 5 6 0 -0.039288 1.375759 -1.117159 6 6 0 -0.724929 -0.650718 0.348871 7 6 0 0.664022 -0.836456 0.776051 8 1 0 0.993789 -1.704299 0.172843 9 1 0 0.686003 -1.219870 1.801013 10 6 0 -1.745568 -1.641854 0.707260 11 1 0 -2.759191 -1.265575 0.581343 12 1 0 -1.616343 -2.475017 -0.002412 13 1 0 -1.586404 -2.057630 1.702382 14 1 0 -2.022858 0.372238 -0.963213 15 1 0 -0.265609 1.350678 -2.183861 16 1 0 -0.151718 2.413819 -0.801989 17 1 0 2.090339 1.728360 -1.058494 18 1 0 1.655681 0.116022 -1.592718 19 1 0 2.620565 0.035916 0.698109 20 1 0 1.379567 1.130988 1.281825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119351 0.000000 3 C 2.859141 3.162025 0.000000 4 C 2.581941 3.201043 1.528949 0.000000 5 C 1.541796 2.184320 2.537880 1.535551 0.000000 6 C 1.448346 1.914615 2.531671 2.904190 2.593445 7 C 2.525559 2.904792 1.528057 2.509337 2.995461 8 H 3.121795 3.756173 2.175642 2.839391 3.495442 9 H 3.331122 3.432627 2.211629 3.490263 3.972287 10 C 2.519661 2.763557 3.891794 4.345627 3.917383 11 H 2.629195 2.690581 4.641998 4.912803 4.154447 12 H 3.076940 3.613838 4.311457 4.612915 4.307928 13 H 3.365715 3.381769 4.155420 4.933307 4.704418 14 H 1.092076 1.721453 3.913237 3.466297 2.228297 15 H 2.142935 2.956876 3.442571 2.165927 1.090735 16 H 2.148102 2.277523 3.011736 2.168249 1.090661 17 H 3.478216 3.947685 2.165194 1.090699 2.159416 18 H 3.042516 3.898076 2.146618 1.094376 2.164720 19 H 3.915584 4.243541 1.090305 2.171240 3.487864 20 H 3.055599 2.966973 1.093947 2.169650 2.797890 6 7 8 9 10 6 C 0.000000 7 C 1.464980 0.000000 8 H 2.023613 1.107139 0.000000 9 H 2.103183 1.094548 1.726366 0.000000 10 C 1.467139 2.541559 2.791698 2.699426 0.000000 11 H 2.137829 3.455495 3.800554 3.655003 1.088519 12 H 2.060603 2.913924 2.727181 3.182536 1.102041 13 H 2.133901 2.722825 3.020221 2.423924 1.090170 14 H 2.110124 3.421302 3.834422 4.184935 2.631338 15 H 3.260566 3.795899 4.058698 4.836580 4.416346 16 H 3.323317 3.704042 4.384219 4.547646 4.611580 17 H 3.945431 3.460956 3.808117 4.340622 5.402815 18 H 3.166222 2.738918 2.620854 3.773896 4.466377 19 H 3.433041 2.143635 2.439396 2.556546 4.677405 20 H 2.910977 2.153752 3.068797 2.505418 4.217256 11 12 13 14 15 11 H 0.000000 12 H 1.763412 0.000000 13 H 1.805411 1.755401 0.000000 14 H 2.368601 3.032368 3.633201 0.000000 15 H 4.550724 4.606425 5.335162 2.352711 0.000000 16 H 4.717040 5.165769 5.322035 2.774024 1.747229 17 H 5.930485 5.702910 5.956056 4.332036 2.638102 18 H 5.111404 4.466397 5.108186 3.740798 2.359064 19 H 5.536180 4.974627 4.805215 4.943125 4.285365 20 H 4.833582 4.860866 4.375059 4.146371 3.842636 16 17 18 19 20 16 H 0.000000 17 H 2.358489 0.000000 18 H 3.028500 1.753270 0.000000 19 H 3.948451 2.496229 2.487027 0.000000 20 H 2.886654 2.517766 3.060946 1.754988 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2864788 2.2301840 1.6026453 Standard basis: 6-311+G(2d,p) (5D, 7F) 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.6029261081 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -1.107540 0.534693 -0.390124 2 H 2 1.4430 1.100 -1.482265 1.101278 0.499545 3 C 3 1.9255 1.100 1.590317 0.355590 0.539488 4 C 4 1.9255 1.100 1.401488 0.902718 -0.875672 5 C 5 1.9255 1.100 -0.039288 1.375759 -1.117159 6 C 6 1.9255 1.100 -0.724929 -0.650718 0.348871 7 C 7 1.9255 1.100 0.664022 -0.836456 0.776051 8 H 8 1.4430 1.100 0.993789 -1.704299 0.172843 9 H 9 1.4430 1.100 0.686003 -1.219870 1.801013 10 C 10 1.9255 1.100 -1.745568 -1.641854 0.707260 11 H 11 1.4430 1.100 -2.759191 -1.265575 0.581343 12 H 12 1.4430 1.100 -1.616343 -2.475017 -0.002412 13 H 13 1.4430 1.100 -1.586404 -2.057630 1.702382 14 H 14 1.4430 1.100 -2.022858 0.372238 -0.963213 15 H 15 1.4430 1.100 -0.265609 1.350678 -2.183861 16 H 16 1.4430 1.100 -0.151718 2.413819 -0.801989 17 H 17 1.4430 1.100 2.090339 1.728360 -1.058494 18 H 18 1.4430 1.100 1.655681 0.116022 -1.592718 19 H 19 1.4430 1.100 2.620565 0.035916 0.698109 20 H 20 1.4430 1.100 1.379567 1.130988 1.281825 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.44D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557479/Gau-19439.chk" B after Tr= -0.000005 -0.000119 -0.000256 Rot= 1.000000 -0.000011 -0.000006 0.000012 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 5846448. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1381. Iteration 1 A*A^-1 deviation from orthogonality is 1.47D-15 for 1115 740. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1381. Iteration 1 A^-1*A deviation from orthogonality is 1.02D-14 for 1159 1112. Error on total polarization charges = 0.00948 SCF Done: E(RB3LYP) = -274.452469615 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.98610742D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=653394279. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 1.21D-01 1.04D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 7.48D-03 1.35D-02. 57 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 9.41D-05 1.46D-03. 57 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 2.72D-07 7.51D-05. 57 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 3.86D-10 2.03D-06. 31 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 3.89D-13 8.95D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 5.39D-16 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 318 with 63 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 -0.000157877 0.000206638 0.000149348 2 1 -0.000048705 0.000054225 -0.000015843 3 6 0.000036049 0.000156424 0.000006352 4 6 -0.000098164 -0.000615091 -0.000269426 5 6 0.000050858 -0.000026853 0.000059440 6 6 -0.000019877 0.000244794 0.000283448 7 6 -0.000086440 0.000399270 0.000431604 8 1 -0.000011366 0.000003042 0.000064935 9 1 -0.000018347 0.000052489 0.000051438 10 6 0.000291819 -0.000395871 -0.000412321 11 1 0.000078155 -0.000013501 0.000163456 12 1 -0.000113798 0.000265702 -0.000156330 13 1 0.000105446 -0.000190085 -0.000273110 14 1 -0.000001056 -0.000020423 -0.000023050 15 1 -0.000011684 0.000019958 0.000009238 16 1 0.000047981 -0.000005973 0.000021818 17 1 0.000012144 -0.000097061 -0.000085561 18 1 -0.000066958 -0.000092094 0.000018034 19 1 0.000001302 0.000010526 0.000010619 20 1 0.000010520 0.000043885 -0.000034090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615091 RMS 0.000173461 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000147( 1) 3 C 1 -0.000678( 2) 2 0.004427( 20) 4 C 3 0.000644( 3) 2 -0.000877( 21) 1 -0.001650( 38) 0 5 C 1 0.000108( 4) 4 0.002749( 22) 3 -0.001814( 39) 0 6 C 1 -0.000018( 5) 5 -0.002628( 23) 4 -0.002320( 40) 0 7 C 3 -0.000201( 6) 4 0.000104( 24) 6 -0.000362( 41) 0 8 H 7 -0.000046( 7) 3 0.000068( 25) 6 0.000064( 42) 0 9 H 7 -0.000171( 8) 3 0.000086( 26) 6 -0.000427( 43) 0 10 C 6 -0.000061( 9) 1 -0.001526( 27) 2 0.002380( 44) 0 11 H 10 -0.000088( 10) 6 0.000026( 28) 9 -0.001440( 45) 0 12 H 10 -0.000095( 11) 6 -0.000251( 29) 11 -0.000560( 46) 0 13 H 10 -0.000152( 12) 6 0.000209( 30) 11 -0.000576( 47) 0 14 H 1 0.000020( 13) 5 0.000000( 31) 6 0.000043( 48) 0 15 H 5 0.000001( 14) 1 0.000011( 32) 4 0.000046( 49) 0 16 H 5 0.000001( 15) 1 0.000042( 33) 4 0.000099( 50) 0 17 H 4 -0.000065( 16) 3 0.000125( 34) 5 0.000180( 51) 0 18 H 4 0.000027( 17) 3 -0.000124( 35) 5 0.000183( 52) 0 19 H 3 -0.000002( 18) 4 0.000012( 36) 7 0.000027( 53) 0 20 H 3 0.000003( 19) 4 -0.000108( 37) 7 -0.000042( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004427105 RMS 0.001041252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt155 Step number 1 out of a maximum of 100 Point Number: 100 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06436 NET REACTION COORDINATE UP TO THIS POINT = 6.44354 # OF POINTS ALONG THE PATH = 155 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -274.431257 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02121 -6.44354 2 -0.02117 -6.37918 3 -0.02113 -6.31484 4 -0.02108 -6.25049 5 -0.02102 -6.18611 6 -0.02095 -6.12172 7 -0.02086 -6.05731 8 -0.02076 -5.99290 9 -0.02063 -5.92849 10 -0.02049 -5.86406 11 -0.02031 -5.79964 12 -0.02010 -5.73521 13 -0.01986 -5.67077 14 -0.01958 -5.60633 15 -0.01926 -5.54188 16 -0.01890 -5.47744 17 -0.01851 -5.41299 18 -0.01807 -5.34854 19 -0.01761 -5.28409 20 -0.01712 -5.21963 21 -0.01660 -5.15518 22 -0.01606 -5.09073 23 -0.01550 -5.02628 24 -0.01493 -4.96182 25 -0.01436 -4.89737 26 -0.01378 -4.83292 27 -0.01321 -4.76847 28 -0.01264 -4.70401 29 -0.01208 -4.63956 30 -0.01153 -4.57511 31 -0.01099 -4.51065 32 -0.01047 -4.44620 33 -0.00996 -4.38175 34 -0.00948 -4.31729 35 -0.00901 -4.25284 36 -0.00857 -4.18839 37 -0.00815 -4.12393 38 -0.00775 -4.05948 39 -0.00739 -3.99503 40 -0.00705 -3.93057 41 -0.00673 -3.86612 42 -0.00645 -3.80167 43 -0.00620 -3.73722 44 -0.00599 -3.67276 45 -0.00580 -3.60831 46 -0.00565 -3.54386 47 -0.00552 -3.47941 48 -0.00541 -3.41496 49 -0.00533 -3.35051 50 -0.00526 -3.28606 51 -0.00521 -3.22162 52 -0.00517 -3.15719 53 -0.00514 -3.09278 54 -0.00511 -3.02840 55 -0.00510 -2.96405 56 -0.00508 -2.89979 57 -0.00506 -2.83544 58 -0.00504 -2.77104 59 -0.00501 -2.70661 60 -0.00497 -2.64217 61 -0.00493 -2.57773 62 -0.00489 -2.51328 63 -0.00484 -2.44884 64 -0.00478 -2.38440 65 -0.00472 -2.31995 66 -0.00464 -2.25550 67 -0.00457 -2.19105 68 -0.00448 -2.12661 69 -0.00439 -2.06216 70 -0.00428 -1.99771 71 -0.00418 -1.93326 72 -0.00406 -1.86881 73 -0.00394 -1.80436 74 -0.00381 -1.73991 75 -0.00368 -1.67546 76 -0.00353 -1.61101 77 -0.00338 -1.54656 78 -0.00323 -1.48211 79 -0.00306 -1.41766 80 -0.00290 -1.35321 81 -0.00272 -1.28876 82 -0.00254 -1.22431 83 -0.00236 -1.15986 84 -0.00217 -1.09542 85 -0.00198 -1.03096 86 -0.00179 -0.96651 87 -0.00161 -0.90207 88 -0.00143 -0.83762 89 -0.00125 -0.77317 90 -0.00108 -0.70872 91 -0.00092 -0.64428 92 -0.00076 -0.57983 93 -0.00062 -0.51539 94 -0.00049 -0.45095 95 -0.00037 -0.38650 96 -0.00027 -0.32207 97 -0.00018 -0.25764 98 -0.00011 -0.19323 99 -0.00006 -0.12882 100 -0.00002 -0.06447 101 0.00000 0.00000 102 0.00000 0.06447 103 -0.00001 0.12760 104 -0.00004 0.19191 105 -0.00008 0.25629 106 -0.00014 0.32070 107 -0.00022 0.38512 108 -0.00030 0.44957 109 -0.00041 0.51400 110 -0.00052 0.57844 111 -0.00065 0.64287 112 -0.00079 0.70732 113 -0.00094 0.77177 114 -0.00110 0.83621 115 -0.00127 0.90066 116 -0.00145 0.96511 117 -0.00164 1.02956 118 -0.00183 1.09401 119 -0.00202 1.15846 120 -0.00222 1.22291 121 -0.00242 1.28736 122 -0.00262 1.35181 123 -0.00282 1.41626 124 -0.00302 1.48071 125 -0.00321 1.54516 126 -0.00340 1.60961 127 -0.00359 1.67406 128 -0.00377 1.73852 129 -0.00394 1.80297 130 -0.00410 1.86742 131 -0.00426 1.93187 132 -0.00441 1.99632 133 -0.00455 2.06077 134 -0.00467 2.12522 135 -0.00479 2.18967 136 -0.00489 2.25411 137 -0.00498 2.31856 138 -0.00505 2.38300 139 -0.00511 2.44742 140 -0.00516 2.51183 141 -0.00521 2.57620 142 -0.00524 2.64056 143 -0.00527 2.70494 144 -0.00529 2.76934 145 -0.00531 2.83376 146 -0.00534 2.89820 147 -0.00536 2.96265 148 -0.00537 3.02710 149 -0.00539 3.09155 150 -0.00541 3.15600 151 -0.00542 3.22045 152 -0.00543 3.28491 153 -0.00545 3.34936 154 -0.00546 3.41381 155 -0.00547 3.47826 156 -0.00548 3.54271 -------------------------------------------------------------------------- Total number of points: 155 Total number of gradient calculations: 156 Total number of Hessian calculations: 32 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 -1.107540 0.534693 -0.390124 2 1 0 -1.482265 1.101278 0.499545 3 6 0 1.590317 0.355590 0.539488 4 6 0 1.401488 0.902718 -0.875672 5 6 0 -0.039288 1.375759 -1.117159 6 6 0 -0.724929 -0.650718 0.348871 7 6 0 0.664022 -0.836456 0.776051 8 1 0 0.993789 -1.704299 0.172843 9 1 0 0.686003 -1.219870 1.801013 10 6 0 -1.745568 -1.641854 0.707260 11 1 0 -2.759191 -1.265575 0.581343 12 1 0 -1.616343 -2.475017 -0.002412 13 1 0 -1.586404 -2.057630 1.702382 14 1 0 -2.022858 0.372238 -0.963213 15 1 0 -0.265609 1.350678 -2.183861 16 1 0 -0.151718 2.413819 -0.801989 17 1 0 2.090339 1.728360 -1.058494 18 1 0 1.655681 0.116022 -1.592718 19 1 0 2.620565 0.035916 0.698109 20 1 0 1.379567 1.130988 1.281825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119351 0.000000 3 C 2.859141 3.162025 0.000000 4 C 2.581941 3.201043 1.528949 0.000000 5 C 1.541796 2.184320 2.537880 1.535551 0.000000 6 C 1.448346 1.914615 2.531671 2.904190 2.593445 7 C 2.525559 2.904792 1.528057 2.509337 2.995461 8 H 3.121795 3.756173 2.175642 2.839391 3.495442 9 H 3.331122 3.432627 2.211629 3.490263 3.972287 10 C 2.519661 2.763557 3.891794 4.345627 3.917383 11 H 2.629195 2.690581 4.641998 4.912803 4.154447 12 H 3.076940 3.613838 4.311457 4.612915 4.307928 13 H 3.365715 3.381769 4.155420 4.933307 4.704418 14 H 1.092076 1.721453 3.913237 3.466297 2.228297 15 H 2.142935 2.956876 3.442571 2.165927 1.090735 16 H 2.148102 2.277523 3.011736 2.168249 1.090661 17 H 3.478216 3.947685 2.165194 1.090699 2.159416 18 H 3.042516 3.898076 2.146618 1.094376 2.164720 19 H 3.915584 4.243541 1.090305 2.171240 3.487864 20 H 3.055599 2.966973 1.093947 2.169650 2.797890 6 7 8 9 10 6 C 0.000000 7 C 1.464980 0.000000 8 H 2.023613 1.107139 0.000000 9 H 2.103183 1.094548 1.726366 0.000000 10 C 1.467139 2.541559 2.791698 2.699426 0.000000 11 H 2.137829 3.455495 3.800554 3.655003 1.088519 12 H 2.060603 2.913924 2.727181 3.182536 1.102041 13 H 2.133901 2.722825 3.020221 2.423924 1.090170 14 H 2.110124 3.421302 3.834422 4.184935 2.631338 15 H 3.260566 3.795899 4.058698 4.836580 4.416346 16 H 3.323317 3.704042 4.384219 4.547646 4.611580 17 H 3.945431 3.460956 3.808117 4.340622 5.402815 18 H 3.166222 2.738918 2.620854 3.773896 4.466377 19 H 3.433041 2.143635 2.439396 2.556546 4.677405 20 H 2.910977 2.153752 3.068797 2.505418 4.217256 11 12 13 14 15 11 H 0.000000 12 H 1.763412 0.000000 13 H 1.805411 1.755401 0.000000 14 H 2.368601 3.032368 3.633201 0.000000 15 H 4.550724 4.606425 5.335162 2.352711 0.000000 16 H 4.717040 5.165769 5.322035 2.774024 1.747229 17 H 5.930485 5.702910 5.956056 4.332036 2.638102 18 H 5.111404 4.466397 5.108186 3.740798 2.359064 19 H 5.536180 4.974627 4.805215 4.943125 4.285365 20 H 4.833582 4.860866 4.375059 4.146371 3.842636 16 17 18 19 20 16 H 0.000000 17 H 2.358489 0.000000 18 H 3.028500 1.753270 0.000000 19 H 3.948451 2.496229 2.487027 0.000000 20 H 2.886654 2.517766 3.060946 1.754988 0.000000 Symmetry turned off by external request. Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2864788 2.2301840 1.6026453 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -10.31652 -10.22519 -10.21819 -10.21178 -10.19243 Alpha occ. eigenvalues -- -10.18929 -10.18168 -0.90992 -0.81615 -0.79670 Alpha occ. eigenvalues -- -0.73709 -0.67342 -0.62648 -0.55380 -0.52381 Alpha occ. eigenvalues -- -0.51810 -0.48638 -0.47053 -0.45754 -0.43507 Alpha occ. eigenvalues -- -0.43121 -0.42177 -0.40914 -0.38457 -0.35389 Alpha occ. eigenvalues -- -0.34860 -0.34360 Alpha virt. eigenvalues -- -0.13939 -0.00739 0.01458 0.02109 0.02206 Alpha virt. eigenvalues -- 0.03769 0.03922 0.04421 0.05420 0.05537 Alpha virt. eigenvalues -- 0.06565 0.07382 0.08049 0.09023 0.09212 Alpha virt. eigenvalues -- 0.09694 0.10020 0.11060 0.12857 0.13147 Alpha virt. eigenvalues -- 0.13231 0.13631 0.14514 0.15491 0.16249 Alpha virt. eigenvalues -- 0.16398 0.17187 0.17250 0.17931 0.18653 Alpha virt. eigenvalues -- 0.19827 0.20394 0.20492 0.21250 0.21395 Alpha virt. eigenvalues -- 0.22005 0.23101 0.23575 0.23958 0.24682 Alpha virt. eigenvalues -- 0.25954 0.26389 0.26807 0.28083 0.29384 Alpha virt. eigenvalues -- 0.29845 0.30862 0.32162 0.34851 0.36923 Alpha virt. eigenvalues -- 0.39088 0.41410 0.42583 0.44262 0.45523 Alpha virt. eigenvalues -- 0.46056 0.46587 0.47091 0.48999 0.50459 Alpha virt. eigenvalues -- 0.50963 0.51110 0.52277 0.53083 0.54565 Alpha virt. eigenvalues -- 0.56007 0.57226 0.58563 0.59192 0.61411 Alpha virt. eigenvalues -- 0.62217 0.62828 0.63098 0.63529 0.64398 Alpha virt. eigenvalues -- 0.65496 0.66478 0.66933 0.69604 0.70051 Alpha virt. eigenvalues -- 0.71146 0.71626 0.72760 0.73741 0.75934 Alpha virt. eigenvalues -- 0.76975 0.81280 0.82330 0.85332 0.86896 Alpha virt. eigenvalues -- 0.89379 0.90340 0.92005 0.94763 0.95992 Alpha virt. eigenvalues -- 0.96940 0.98708 1.03830 1.05391 1.05824 Alpha virt. eigenvalues -- 1.08021 1.12291 1.13426 1.15757 1.17704 Alpha virt. eigenvalues -- 1.19531 1.19687 1.22809 1.23567 1.24588 Alpha virt. eigenvalues -- 1.26916 1.29012 1.30519 1.33294 1.33729 Alpha virt. eigenvalues -- 1.34800 1.35698 1.38035 1.38613 1.42204 Alpha virt. eigenvalues -- 1.43980 1.48079 1.52207 1.54779 1.59361 Alpha virt. eigenvalues -- 1.66124 1.66930 1.70310 1.75581 1.76403 Alpha virt. eigenvalues -- 1.78334 1.81025 1.82464 1.83964 1.89536 Alpha virt. eigenvalues -- 1.92389 1.93011 1.95851 1.98199 1.99743 Alpha virt. eigenvalues -- 2.04390 2.06396 2.12514 2.14811 2.16046 Alpha virt. eigenvalues -- 2.18489 2.20278 2.21880 2.25022 2.27315 Alpha virt. eigenvalues -- 2.29195 2.30123 2.31904 2.33216 2.35419 Alpha virt. eigenvalues -- 2.36808 2.38021 2.38993 2.39988 2.44610 Alpha virt. eigenvalues -- 2.48718 2.51196 2.56384 2.58295 2.63054 Alpha virt. eigenvalues -- 2.66944 2.69158 2.70461 2.71941 2.75661 Alpha virt. eigenvalues -- 2.76272 2.79036 2.81157 2.82509 2.83601 Alpha virt. eigenvalues -- 2.85542 2.86584 2.92670 2.95034 2.99212 Alpha virt. eigenvalues -- 3.07302 3.12085 3.14258 3.16114 3.20037 Alpha virt. eigenvalues -- 3.23018 3.23488 3.28624 3.29366 3.32450 Alpha virt. eigenvalues -- 3.35501 3.37235 3.40202 3.40963 3.43545 Alpha virt. eigenvalues -- 3.43659 3.48236 3.50011 3.50993 3.53219 Alpha virt. eigenvalues -- 3.55076 3.56025 3.56729 3.58501 3.59370 Alpha virt. eigenvalues -- 3.62178 3.63157 3.65131 3.66921 3.68178 Alpha virt. eigenvalues -- 3.72024 3.73583 3.75956 3.77067 3.80497 Alpha virt. eigenvalues -- 3.88800 3.93781 3.97619 4.01500 4.03543 Alpha virt. eigenvalues -- 4.14957 4.16957 4.21020 4.24116 4.26189 Alpha virt. eigenvalues -- 4.27465 4.33995 4.37284 4.43752 4.49170 Alpha virt. eigenvalues -- 4.54715 4.68417 4.77385 23.68721 23.86571 Alpha virt. eigenvalues -- 23.89770 23.93977 24.01003 24.09260 24.11920 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.590054 0.368912 -0.172273 0.371445 -0.480092 -0.203358 2 H 0.368912 0.459398 0.001107 0.016821 -0.039618 0.009454 3 C -0.172273 0.001107 5.370608 0.124311 0.065071 0.140860 4 C 0.371445 0.016821 0.124311 5.378186 -0.134659 -0.228748 5 C -0.480092 -0.039618 0.065071 -0.134659 5.726952 0.272471 6 C -0.203358 0.009454 0.140860 -0.228748 0.272471 5.171162 7 C -0.227502 -0.038525 -0.024777 -0.096440 0.179480 0.118699 8 H -0.024632 0.000732 -0.022421 -0.019388 0.011364 -0.024420 9 H 0.038407 -0.001338 -0.020110 0.019191 -0.012387 -0.025592 10 C 0.033420 0.001816 -0.074479 0.036339 -0.089391 -0.102848 11 H -0.003774 0.000072 0.001102 -0.000545 0.012054 -0.059584 12 H -0.029442 0.001128 -0.000635 -0.001121 0.003092 0.058513 13 H 0.025418 -0.001612 0.000790 0.000212 -0.005971 -0.050044 14 H 0.399458 -0.018942 0.000639 0.002966 -0.015442 -0.047619 15 H -0.046016 0.004686 0.010430 -0.021605 0.424184 0.002592 16 H -0.014089 -0.014471 -0.010401 -0.028040 0.407556 -0.020176 17 H 0.005164 -0.000070 -0.043072 0.409625 -0.021718 -0.001269 18 H 0.020722 -0.000438 -0.057276 0.468145 -0.084084 -0.004001 19 H -0.002304 0.000068 0.413267 -0.035955 0.013507 -0.002290 20 H -0.022305 0.000498 0.463138 -0.064627 0.011576 0.020235 7 8 9 10 11 12 1 C -0.227502 -0.024632 0.038407 0.033420 -0.003774 -0.029442 2 H -0.038525 0.000732 -0.001338 0.001816 0.000072 0.001128 3 C -0.024777 -0.022421 -0.020110 -0.074479 0.001102 -0.000635 4 C -0.096440 -0.019388 0.019191 0.036339 -0.000545 -0.001121 5 C 0.179480 0.011364 -0.012387 -0.089391 0.012054 0.003092 6 C 0.118699 -0.024420 -0.025592 -0.102848 -0.059584 0.058513 7 C 6.030523 0.388624 0.376851 -0.134166 0.020038 -0.039017 8 H 0.388624 0.468087 -0.017660 0.019548 0.000045 -0.002107 9 H 0.376851 -0.017660 0.488759 -0.032923 -0.000315 0.001417 10 C -0.134166 0.019548 -0.032923 5.668530 0.400596 0.363471 11 H 0.020038 0.000045 -0.000315 0.400596 0.484923 -0.014398 12 H -0.039017 -0.002107 0.001417 0.363471 -0.014398 0.449521 13 H -0.005756 0.001148 0.001846 0.402867 -0.020327 -0.017381 14 H 0.021362 -0.000606 -0.000064 -0.012240 0.003324 -0.000732 15 H -0.015484 0.000289 0.000027 -0.001027 -0.000064 0.000120 16 H 0.013847 -0.000105 0.000125 0.003208 -0.000043 -0.000010 17 H 0.018150 -0.000025 -0.000291 -0.001200 -0.000002 -0.000003 18 H -0.003550 0.000684 0.000219 0.007781 0.000001 -0.000041 19 H -0.013902 -0.008388 -0.003547 -0.004411 0.000010 0.000014 20 H -0.074942 0.005180 -0.003464 0.012582 0.000009 -0.000033 13 14 15 16 17 18 1 C 0.025418 0.399458 -0.046016 -0.014089 0.005164 0.020722 2 H -0.001612 -0.018942 0.004686 -0.014471 -0.000070 -0.000438 3 C 0.000790 0.000639 0.010430 -0.010401 -0.043072 -0.057276 4 C 0.000212 0.002966 -0.021605 -0.028040 0.409625 0.468145 5 C -0.005971 -0.015442 0.424184 0.407556 -0.021718 -0.084084 6 C -0.050044 -0.047619 0.002592 -0.020176 -0.001269 -0.004001 7 C -0.005756 0.021362 -0.015484 0.013847 0.018150 -0.003550 8 H 0.001148 -0.000606 0.000289 -0.000105 -0.000025 0.000684 9 H 0.001846 -0.000064 0.000027 0.000125 -0.000291 0.000219 10 C 0.402867 -0.012240 -0.001027 0.003208 -0.001200 0.007781 11 H -0.020327 0.003324 -0.000064 -0.000043 -0.000002 0.000001 12 H -0.017381 -0.000732 0.000120 -0.000010 -0.000003 -0.000041 13 H 0.483794 0.000410 -0.000006 0.000029 -0.000002 0.000019 14 H 0.000410 0.491618 -0.009554 0.002685 -0.000182 -0.000114 15 H -0.000006 -0.009554 0.557386 -0.036095 0.000184 -0.011268 16 H 0.000029 0.002685 -0.036095 0.560851 -0.011932 0.006939 17 H -0.000002 -0.000182 0.000184 -0.011932 0.567752 -0.035616 18 H 0.000019 -0.000114 -0.011268 0.006939 -0.035616 0.562331 19 H -0.000039 0.000047 -0.000240 -0.000251 -0.004068 -0.006225 20 H 0.000068 -0.000078 -0.000142 0.001161 -0.005200 0.006583 19 20 1 C -0.002304 -0.022305 2 H 0.000068 0.000498 3 C 0.413267 0.463138 4 C -0.035955 -0.064627 5 C 0.013507 0.011576 6 C -0.002290 0.020235 7 C -0.013902 -0.074942 8 H -0.008388 0.005180 9 H -0.003547 -0.003464 10 C -0.004411 0.012582 11 H 0.000010 0.000009 12 H 0.000014 -0.000033 13 H -0.000039 0.000068 14 H 0.000047 -0.000078 15 H -0.000240 -0.000142 16 H -0.000251 0.001161 17 H -0.004068 -0.005200 18 H -0.006225 0.006583 19 H 0.550584 -0.032684 20 H -0.032684 0.542204 Mulliken charges: 1 1 C -0.627212 2 H 0.250323 3 C -0.165878 4 C -0.196114 5 C -0.243947 6 C 0.975963 7 C -0.493512 8 H 0.224053 9 H 0.190850 10 C -0.497473 11 H 0.176878 12 H 0.227644 13 H 0.184537 14 H 0.183064 15 H 0.141602 16 H 0.139210 17 H 0.123775 18 H 0.129188 19 H 0.136806 20 H 0.140242 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.193826 3 C 0.111171 4 C 0.056850 5 C 0.036865 6 C 0.975963 7 C -0.078609 10 C 0.091586 APT charges: 1 1 C -0.920461 2 H 0.428685 3 C -0.752625 4 C -0.877334 5 C -0.822388 6 C 0.291758 7 C -0.776857 8 H 0.423575 9 H 0.495509 10 C -1.052059 11 H 0.485911 12 H 0.456325 13 H 0.498725 14 H 0.498748 15 H 0.454604 16 H 0.445006 17 H 0.539058 18 H 0.326881 19 H 0.518419 20 H 0.338523 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006971 3 C 0.104316 4 C -0.011395 5 C 0.077222 6 C 0.291758 7 C 0.142227 10 C 0.388901 Electronic spatial extent (au): = 817.6732 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8205 Y= -2.3909 Z= 1.2982 Tot= 3.9187 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9442 YY= -33.4618 ZZ= -38.5316 XY= 2.4424 XZ= -0.6139 YZ= -2.8170 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0350 YY= 1.5174 ZZ= -3.5524 XY= 2.4424 XZ= -0.6139 YZ= -2.8170 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7633 YYY= -11.3667 ZZZ= 3.8824 XYY= -7.0705 XXY= -6.3024 XXZ= 2.6011 XZZ= -2.8300 YZZ= -3.3901 YYZ= 3.3180 XYZ= 1.3435 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -439.2460 YYYY= -333.6759 ZZZZ= -217.3683 XXXY= -69.6324 XXXZ= 16.7638 YYYX= -65.7244 YYYZ= 85.8747 ZZZX= 18.0642 ZZZY= 79.4330 XXYY= -124.6344 XXZZ= -114.5429 YYZZ= -91.5153 XXYZ= 25.0839 YYXZ= 0.2551 ZZXY= -25.3324 N-N= 3.176029261081D+02 E-N=-1.259325882069D+03 KE= 2.730456678870D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 110.466 -0.957 113.942 1.978 -6.870 99.956 This type of calculation cannot be archived. "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 3 days 0 hours 35 minutes 45.8 seconds. Elapsed time: 0 days 6 hours 4 minutes 50.1 seconds. File lengths (MBytes): RWF= 169 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 16 at Mon Feb 1 13:30:18 2021.