Entering Gaussian System, Link 0=/Applications/g16/g16 Input=/Users/hrzepa/Downloads/C2v-IRC.gjf Output=/Users/hrzepa/Downloads/C2v-IRC.log Initial command: /Applications/g16/l1.exe "/Users/hrzepa/Downloads/Gau-7591.inp" -scrdir="/Users/hrzepa/Downloads/" Entering Link 1 = /Applications/g16/l1.exe PID= 7592. Copyright (c) 1988-2021, 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.02, 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: Apple M1-G16RevC.02 7-Dec-2021 17-Jun-2023 ********************************************* %nprocshared=20 Will use up to 20 processors via shared memory. %mem=48GB ---------------------------------------------------------------------- # IRC=(calcfc,recalc=5,maxcycle=40,maxpoints=500,tight,cartesian,lqa,s tepsize=20) rwb97xd/6-311g(d,p) scrf=(cpcm,solvent=cyclohexane) integr al=grid=ultrafine ---------------------------------------------------------------------- 1/6=40,7=10,10=4,18=10,26=6,38=1,39=20,42=500,44=1,45=2,71=5,172=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=4,6=6,7=101,11=2,25=1,30=1,70=2101,71=2,72=17,74=-58,75=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5,53=17/2; 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=40,7=10,10=4,18=10,26=6,39=20,42=500,44=1,45=2,71=5/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=4,6=6,7=101,11=2,25=1,30=1,70=2105,71=2,72=17,74=-58,75=-5,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=17/2; 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=40,7=10,18=10,26=6,39=20,42=500,44=1,45=2,71=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.00088 1.36081 0.42696 C 1.26297 0.77688 -0.21095 C 1.26418 -0.77523 -0.21021 C 0.00082 -1.36071 0.42729 C -1.26294 -0.77688 -0.21079 C -1.26418 0.77512 -0.21038 H -0.00044 1.15815 1.50379 H 1.33104 1.14448 -1.24082 H 1.33365 -1.14366 -1.23968 H 0.00161 -2.44957 0.3214 H -1.33097 -1.14462 -1.24042 H -2.1474 1.15552 0.31042 H -2.14599 -1.15898 0.30904 H -1.33375 1.14326 -1.23976 H -0.00168 2.44965 0.32082 H 2.14612 1.15921 0.30893 H 2.14754 -1.15568 0.31068 H 0.00038 -1.1578 1.50407 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 = 500 Step size = 0.200 bohr Integration scheme = LQA Initial Hessian = CalcFC Hessian evaluation = Analytic every 5 predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000877 1.360811 0.426958 2 6 0 1.262974 0.776881 -0.210953 3 6 0 1.264182 -0.775229 -0.210209 4 6 0 0.000825 -1.360708 0.427290 5 6 0 -1.262944 -0.776877 -0.210789 6 6 0 -1.264180 0.775125 -0.210376 7 1 0 -0.000435 1.158150 1.503788 8 1 0 1.331044 1.144485 -1.240819 9 1 0 1.333648 -1.143657 -1.239679 10 1 0 0.001608 -2.449575 0.321403 11 1 0 -1.330971 -1.144618 -1.240424 12 1 0 -2.147396 1.155525 0.310420 13 1 0 -2.145991 -1.158977 0.309043 14 1 0 -1.333748 1.143256 -1.239760 15 1 0 -0.001683 2.449655 0.320819 16 1 0 2.146116 1.159208 0.308925 17 1 0 2.147539 -1.155677 0.310680 18 1 0 0.000384 -1.157796 1.504070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531412 0.000000 3 C 2.563011 1.552111 0.000000 4 C 2.721520 2.563135 1.531425 0.000000 5 C 2.563054 2.965540 2.527127 1.531377 0.000000 6 C 1.531391 2.527155 2.965841 2.562935 1.552003 7 H 1.095735 2.163771 2.876629 2.739251 2.877157 8 H 2.145295 1.095623 2.179892 3.290602 3.388417 9 H 3.291048 2.179848 1.095615 2.145300 2.816990 10 H 3.811849 3.504920 2.163363 1.094004 2.163386 11 H 3.290363 3.388292 2.816489 2.145145 1.095449 12 H 2.159460 3.470710 3.954457 3.310580 2.188171 13 H 3.311306 3.954616 3.470759 2.159513 1.093617 14 H 2.145186 2.817027 3.389661 3.290893 2.179611 15 H 1.094005 2.163403 3.504894 3.811851 3.504839 16 H 2.159665 1.093795 2.188459 3.311534 3.954772 17 H 3.310880 2.188455 1.093794 2.159633 3.470852 18 H 2.739261 2.877223 2.163861 1.095732 2.163756 6 7 8 9 10 6 C 0.000000 7 H 2.163820 0.000000 8 H 2.816634 3.050556 0.000000 9 H 3.389675 3.821610 2.288144 0.000000 10 H 3.504811 3.796540 4.138261 2.432433 0.000000 11 H 2.179650 3.821487 3.510885 2.664619 2.432691 12 H 1.093619 2.456334 3.808676 4.450473 4.197033 13 H 2.188181 3.376374 4.449470 3.808761 2.505589 14 H 1.095441 3.050410 2.664792 3.513541 4.138700 15 H 2.163358 1.751400 2.432765 4.138859 4.899231 16 H 3.470924 2.456701 1.751076 2.891620 4.197902 17 H 3.954658 3.375070 2.892155 1.751050 2.505855 18 H 2.876566 2.315946 3.821723 3.050566 1.751398 11 12 13 14 15 11 H 0.000000 12 H 2.891768 0.000000 13 H 1.750803 2.314503 0.000000 14 H 2.287876 1.750780 2.891160 0.000000 15 H 4.138029 2.505786 4.197668 2.432382 0.000000 16 H 4.449520 4.293514 4.878131 3.808954 2.505681 17 H 3.808685 4.877307 4.293532 4.450653 4.197342 18 H 3.050398 3.374791 2.456627 3.821433 3.796550 16 17 18 16 H 0.000000 17 H 2.314886 0.000000 18 H 3.376543 2.456514 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3312877 4.2033335 2.5119208 Standard basis: 6-311G(d,p) (5D, 7F) 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.5236410053 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Nuclear repulsion after empirical dispersion term = 255.5123231821 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 18. 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 : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.000877 1.360811 0.426958 2 C 2 1.9255 1.100 1.262974 0.776881 -0.210953 3 C 3 1.9255 1.100 1.264182 -0.775229 -0.210209 4 C 4 1.9255 1.100 0.000825 -1.360708 0.427290 5 C 5 1.9255 1.100 -1.262944 -0.776877 -0.210789 6 C 6 1.9255 1.100 -1.264180 0.775125 -0.210376 7 H 7 1.4430 1.100 -0.000435 1.158150 1.503788 8 H 8 1.4430 1.100 1.331044 1.144485 -1.240819 9 H 9 1.4430 1.100 1.333648 -1.143657 -1.239679 10 H 10 1.4430 1.100 0.001608 -2.449575 0.321403 11 H 11 1.4430 1.100 -1.330971 -1.144618 -1.240424 12 H 12 1.4430 1.100 -2.147396 1.155525 0.310420 13 H 13 1.4430 1.100 -2.145991 -1.158977 0.309043 14 H 14 1.4430 1.100 -1.333748 1.143256 -1.239760 15 H 15 1.4430 1.100 -0.001683 2.449655 0.320819 16 H 16 1.4430 1.100 2.146116 1.159208 0.308925 17 H 17 1.4430 1.100 2.147539 -1.155677 0.310680 18 H 18 1.4430 1.100 0.000384 -1.157796 1.504070 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T EigKep= 4.97D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 4583088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 515. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 515 443. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 24. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 812 737. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -235.859138144 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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= 2.0165, EpsInf= 2.0352) 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=288576069. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 4.40D-02 4.66D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.40D-03 6.94D-03. 51 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 4.09D-05 1.46D-03. 51 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 3.67D-07 1.51D-04. 51 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 1.35D-09 6.10D-06. 51 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 7.48D-12 5.19D-07. 31 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 5.27D-14 3.87D-08. 3 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.38D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 340 with 57 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 -- -10.27054 -10.27046 -10.27043 -10.27028 -10.27016 Alpha occ. eigenvalues -- -10.27011 -0.92520 -0.83498 -0.83095 -0.70676 Alpha occ. eigenvalues -- -0.70011 -0.61163 -0.57090 -0.56473 -0.51736 Alpha occ. eigenvalues -- -0.48661 -0.45299 -0.45273 -0.44792 -0.43900 Alpha occ. eigenvalues -- -0.42413 -0.37925 -0.37350 -0.37221 Alpha virt. eigenvalues -- 0.11251 0.13655 0.15548 0.15938 0.17351 Alpha virt. eigenvalues -- 0.18925 0.19068 0.19095 0.20418 0.22749 Alpha virt. eigenvalues -- 0.24398 0.26143 0.27023 0.28066 0.30645 Alpha virt. eigenvalues -- 0.31759 0.37433 0.37708 0.38861 0.39031 Alpha virt. eigenvalues -- 0.43368 0.44361 0.44852 0.45674 0.49641 Alpha virt. eigenvalues -- 0.50177 0.51278 0.56564 0.62723 0.63040 Alpha virt. eigenvalues -- 0.63095 0.63516 0.65222 0.65949 0.66215 Alpha virt. eigenvalues -- 0.68049 0.69366 0.69648 0.69887 0.70556 Alpha virt. eigenvalues -- 0.70842 0.70910 0.72224 0.74224 0.74285 Alpha virt. eigenvalues -- 0.75185 0.82445 0.84865 0.88936 0.93724 Alpha virt. eigenvalues -- 0.99592 1.03309 1.06154 1.07768 1.24465 Alpha virt. eigenvalues -- 1.26624 1.30028 1.31210 1.33546 1.40221 Alpha virt. eigenvalues -- 1.41176 1.42861 1.47941 1.52631 1.52909 Alpha virt. eigenvalues -- 1.55360 1.55665 1.58235 1.58821 1.59957 Alpha virt. eigenvalues -- 1.66571 1.67914 1.69826 1.71522 1.71614 Alpha virt. eigenvalues -- 1.72350 1.74032 1.75974 1.77379 1.77849 Alpha virt. eigenvalues -- 1.80137 1.81779 1.82802 1.86267 1.88175 Alpha virt. eigenvalues -- 1.88540 1.88930 1.89017 1.89903 1.95724 Alpha virt. eigenvalues -- 2.02608 2.05835 2.06087 2.07864 2.12423 Alpha virt. eigenvalues -- 2.19540 2.21605 2.23875 2.25245 2.28201 Alpha virt. eigenvalues -- 2.30288 2.31996 2.35199 2.38354 2.40349 Alpha virt. eigenvalues -- 2.45279 2.45887 2.46873 2.47670 2.51087 Alpha virt. eigenvalues -- 2.53759 2.56556 2.57586 2.58297 2.59381 Alpha virt. eigenvalues -- 2.70596 2.72843 2.73150 2.76104 2.77116 Alpha virt. eigenvalues -- 2.79948 2.80603 2.81896 2.82939 2.85539 Alpha virt. eigenvalues -- 2.87035 2.90955 2.92650 2.94254 2.95398 Alpha virt. eigenvalues -- 2.96372 2.99171 3.12827 3.18874 3.31130 Alpha virt. eigenvalues -- 3.33077 3.44900 3.52493 3.70203 3.74633 Alpha virt. eigenvalues -- 3.88950 3.94580 4.09114 4.12137 4.12458 Alpha virt. eigenvalues -- 4.23856 4.25240 4.33846 4.42607 4.59019 Alpha virt. eigenvalues -- 23.96795 23.97736 23.98691 24.04122 24.05684 Alpha virt. eigenvalues -- 24.16683 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.971469 0.369730 -0.064218 -0.015703 -0.064217 0.369724 2 C 0.369730 4.985704 0.343245 -0.064217 -0.006911 -0.078447 3 C -0.064218 0.343245 4.985692 0.369719 -0.078449 -0.006942 4 C -0.015703 -0.064217 0.369719 4.971464 0.369735 -0.064227 5 C -0.064217 -0.006911 -0.078449 0.369735 4.985647 0.343258 6 C 0.369724 -0.078447 -0.006942 -0.064227 0.343258 4.985601 7 H 0.407771 -0.040813 -0.005434 0.003038 -0.005433 -0.040791 8 H -0.042845 0.412748 -0.040639 0.004920 -0.000708 -0.003635 9 H 0.004932 -0.040649 0.412756 -0.042820 -0.003639 -0.000707 10 H -0.000037 0.006926 -0.030618 0.413132 -0.030608 0.006927 11 H 0.004921 -0.000707 -0.003636 -0.042845 0.412775 -0.040644 12 H -0.030314 0.007340 -0.000404 0.002946 -0.030324 0.407518 13 H 0.002959 -0.000405 0.007340 -0.030295 0.407536 -0.030328 14 H -0.042816 -0.003637 -0.000707 0.004934 -0.040654 0.412785 15 H 0.413131 -0.030608 0.006926 -0.000037 0.006927 -0.030615 16 H -0.030298 0.407508 -0.030323 0.002958 -0.000405 0.007339 17 H 0.002945 -0.030317 0.407490 -0.030314 0.007340 -0.000404 18 H 0.003035 -0.005431 -0.040790 0.407773 -0.040814 -0.005434 7 8 9 10 11 12 1 C 0.407771 -0.042845 0.004932 -0.000037 0.004921 -0.030314 2 C -0.040813 0.412748 -0.040649 0.006926 -0.000707 0.007340 3 C -0.005434 -0.040639 0.412756 -0.030618 -0.003636 -0.000404 4 C 0.003038 0.004920 -0.042820 0.413132 -0.042845 0.002946 5 C -0.005433 -0.000708 -0.003639 -0.030608 0.412775 -0.030324 6 C -0.040791 -0.003635 -0.000707 0.006927 -0.040644 0.407518 7 H 0.595454 0.008964 -0.000409 -0.000101 -0.000410 -0.007215 8 H 0.008964 0.585038 -0.014053 -0.000322 -0.000309 -0.000104 9 H -0.000409 -0.014053 0.585016 -0.008031 0.005251 0.000036 10 H -0.000101 -0.000322 -0.008031 0.565647 -0.008022 -0.000307 11 H -0.000410 -0.000309 0.005251 -0.008022 0.584998 0.005466 12 H -0.007215 -0.000104 0.000036 -0.000307 0.005466 0.568807 13 H 0.000785 0.000036 -0.000105 -0.002625 -0.030405 -0.013307 14 H 0.008963 0.005250 -0.000307 -0.000322 -0.014057 -0.030401 15 H -0.031704 -0.008022 -0.000322 0.000060 -0.000322 -0.002616 16 H -0.007207 -0.030406 0.005454 -0.000307 0.000036 -0.000375 17 H 0.000790 0.005463 -0.030402 -0.002616 -0.000104 0.000064 18 H -0.002660 -0.000410 0.008961 -0.031703 0.008965 0.000791 13 14 15 16 17 18 1 C 0.002959 -0.042816 0.413131 -0.030298 0.002945 0.003035 2 C -0.000405 -0.003637 -0.030608 0.407508 -0.030317 -0.005431 3 C 0.007340 -0.000707 0.006926 -0.030323 0.407490 -0.040790 4 C -0.030295 0.004934 -0.000037 0.002958 -0.030314 0.407773 5 C 0.407536 -0.040654 0.006927 -0.000405 0.007340 -0.040814 6 C -0.030328 0.412785 -0.030615 0.007339 -0.000404 -0.005434 7 H 0.000785 0.008963 -0.031704 -0.007207 0.000790 -0.002660 8 H 0.000036 0.005250 -0.008022 -0.030406 0.005463 -0.000410 9 H -0.000105 -0.000307 -0.000322 0.005454 -0.030402 0.008961 10 H -0.002625 -0.000322 0.000060 -0.000307 -0.002616 -0.031703 11 H -0.030405 -0.014057 -0.000322 0.000036 -0.000104 0.008965 12 H -0.013307 -0.030401 -0.002616 -0.000375 0.000064 0.000791 13 H 0.568773 0.005456 -0.000307 0.000064 -0.000375 -0.007207 14 H 0.005456 0.584969 -0.008032 -0.000105 0.000036 -0.000409 15 H -0.000307 -0.008032 0.565647 -0.002624 -0.000307 -0.000101 16 H 0.000064 -0.000105 -0.002624 0.568811 -0.013300 0.000785 17 H -0.000375 0.000036 -0.000307 -0.013300 0.568836 -0.007213 18 H -0.007207 -0.000409 -0.000101 0.000785 -0.007213 0.595448 Mulliken charges: 1 1 C -0.260171 2 C -0.231059 3 C -0.231009 4 C -0.260161 5 C -0.231057 6 C -0.230979 7 H 0.116413 8 H 0.119031 9 H 0.119038 10 H 0.122925 11 H 0.119047 12 H 0.122399 13 H 0.122409 14 H 0.119054 15 H 0.122925 16 H 0.122395 17 H 0.122386 18 H 0.116414 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020834 2 C 0.010367 3 C 0.010416 4 C -0.020822 5 C 0.010398 6 C 0.010475 APT charges: 1 1 C -0.782023 2 C -0.799800 3 C -0.799875 4 C -0.782023 5 C -0.799654 6 C -0.799748 7 H 0.295104 8 H 0.347572 9 H 0.347725 10 H 0.476978 11 H 0.347532 12 H 0.457017 13 H 0.457140 14 H 0.347717 15 H 0.476980 16 H 0.457178 17 H 0.457074 18 H 0.295107 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.009939 2 C 0.004950 3 C 0.004923 4 C -0.009938 5 C 0.005018 6 C 0.004987 Electronic spatial extent (au): = 590.4876 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.0000 Z= 0.0460 Tot= 0.0460 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4074 YY= -40.2320 ZZ= -39.5915 XY= 0.0003 XZ= 0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3304 YY= -0.1551 ZZ= 0.4854 XY= 0.0003 XZ= 0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0057 YYY= -0.0003 ZZZ= -0.7940 XYY= -0.0011 XXY= 0.0002 XXZ= 2.4005 XZZ= -0.0016 YZZ= 0.0001 YYZ= -0.6354 XYZ= 0.0033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -358.5156 YYYY= -345.3604 ZZZZ= -108.4710 XXXY= 0.0142 XXXZ= 0.0043 YYYX= -0.0052 YYYZ= 0.0122 ZZZX= 0.0014 ZZZY= 0.0142 XXYY= -120.1177 XXZZ= -78.7887 YYZZ= -78.4212 XXYZ= 0.0045 YYXZ= 0.0012 ZZXY= -0.0037 N-N= 2.555123231821D+02 E-N=-1.056979487389D+03 KE= 2.346515451502D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 68.526 -0.000 68.800 0.001 0.000 69.669 D2PCM: C-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 0.000022099 0.000053060 -0.000007571 2 6 0.000113869 0.000013417 -0.000061443 3 6 0.000132144 -0.000018480 -0.000062352 4 6 0.000011541 -0.000052357 -0.000009966 5 6 -0.000039170 0.000015935 -0.000022458 6 6 -0.000058136 -0.000011341 -0.000020981 7 1 -0.000002659 -0.000000512 -0.000025573 8 1 -0.000005428 -0.000068438 0.000169115 9 1 -0.000004826 0.000065066 0.000166261 10 1 -0.000001204 0.000002661 0.000000819 11 1 0.000001928 0.000027254 0.000066197 12 1 0.000046985 -0.000030380 -0.000029758 13 1 0.000047675 0.000030128 -0.000031787 14 1 0.000002934 -0.000023745 0.000063879 15 1 0.000000501 -0.000003772 0.000000605 16 1 -0.000137226 -0.000076488 -0.000087320 17 1 -0.000135672 0.000076564 -0.000083532 18 1 0.000004644 0.000001430 -0.000024134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169115 RMS 0.000060741 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 0.2000 bohr. Integration on MW PES will use step size of 0.2000 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 -0.005139 1.360790 0.430320 2 6 0 1.266669 0.779878 -0.195461 3 6 0 1.260479 -0.772251 -0.219081 4 6 0 0.005077 -1.360716 0.430567 5 6 0 -1.266694 -0.779846 -0.195255 6 6 0 -1.260443 0.772171 -0.219289 7 1 0 -0.015309 1.158049 1.507140 8 1 0 1.354728 1.162650 -1.218535 9 1 0 1.309917 -1.125554 -1.255372 10 1 0 0.006739 -2.449577 0.324629 11 1 0 -1.354941 -1.162818 -1.218055 12 1 0 -2.151092 1.164826 0.279890 13 1 0 -2.142346 -1.149705 0.346196 14 1 0 -1.309753 1.125112 -1.255533 15 1 0 -0.006824 2.449640 0.324250 16 1 0 2.142491 1.150065 0.345838 17 1 0 2.151192 -1.164861 0.280391 18 1 0 0.015248 -1.157853 1.507360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531848 0.000000 3 C 2.563859 1.552321 0.000000 4 C 2.721525 2.562356 1.531132 0.000000 5 C 2.562262 2.975007 2.527296 1.531817 0.000000 6 C 1.531095 2.527236 2.956397 2.563798 1.552215 7 H 1.095786 2.164562 2.886785 2.739270 2.866975 8 H 2.146444 1.095878 2.179824 3.302797 3.419392 9 H 3.279153 2.180816 1.095978 2.144831 2.807541 10 H 3.811852 3.505325 2.163540 1.094004 2.163311 11 H 3.302681 3.419446 2.826820 2.146338 1.095708 12 H 2.160126 3.472065 3.954750 3.324174 2.188532 13 H 3.298078 3.954500 3.470047 2.159415 1.093952 14 H 2.144682 2.807292 3.358617 3.278880 2.180576 15 H 1.094006 2.163328 3.504546 3.811857 3.505244 16 H 2.159597 1.094124 2.189150 3.298445 3.954729 17 H 3.324328 2.188796 1.094068 2.160259 3.472235 18 H 2.739341 2.867133 2.163304 1.095783 2.164523 6 7 8 9 10 6 C 0.000000 7 H 2.163288 0.000000 8 H 2.826674 3.050627 0.000000 9 H 3.358806 3.821327 2.288939 0.000000 10 H 3.504463 3.796549 4.152904 2.438794 0.000000 11 H 2.179598 3.822005 3.570729 2.665380 2.426890 12 H 1.093898 2.463282 3.812618 4.425094 4.209768 13 H 2.188866 3.346312 4.474918 3.805749 2.511713 14 H 1.095810 3.051070 2.665002 3.453718 4.124133 15 H 2.163538 1.751430 2.427005 4.124443 4.899236 16 H 3.470177 2.450466 1.751568 2.904393 4.185608 17 H 3.954873 3.405077 2.880701 1.751530 2.500226 18 H 2.886814 2.316103 3.822229 3.051213 1.751421 11 12 13 14 15 11 H 0.000000 12 H 2.880212 0.000000 13 H 1.751302 2.315497 0.000000 14 H 2.288684 1.751271 2.904056 0.000000 15 H 4.152828 2.500120 4.185239 2.438792 0.000000 16 H 4.475178 4.294115 4.863001 3.805653 2.511756 17 H 3.812914 4.892554 4.294069 4.425062 4.209938 18 H 3.050464 3.405077 2.450221 3.821142 3.796609 16 17 18 16 H 0.000000 17 H 2.315868 0.000000 18 H 3.346756 2.463281 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3312586 4.2022171 2.5118363 Standard basis: 6-311G(d,p) (5D, 7F) 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.5030695592 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Nuclear repulsion after empirical dispersion term = 255.4917512569 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 18. 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 : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.005139 1.360790 0.430320 2 C 2 1.9255 1.100 1.266669 0.779878 -0.195461 3 C 3 1.9255 1.100 1.260479 -0.772251 -0.219081 4 C 4 1.9255 1.100 0.005077 -1.360716 0.430567 5 C 5 1.9255 1.100 -1.266694 -0.779846 -0.195255 6 C 6 1.9255 1.100 -1.260443 0.772171 -0.219289 7 H 7 1.4430 1.100 -0.015309 1.158049 1.507140 8 H 8 1.4430 1.100 1.354728 1.162650 -1.218535 9 H 9 1.4430 1.100 1.309917 -1.125554 -1.255372 10 H 10 1.4430 1.100 0.006739 -2.449577 0.324629 11 H 11 1.4430 1.100 -1.354941 -1.162818 -1.218055 12 H 12 1.4430 1.100 -2.151092 1.164826 0.279890 13 H 13 1.4430 1.100 -2.142346 -1.149705 0.346196 14 H 14 1.4430 1.100 -1.309753 1.125112 -1.255533 15 H 15 1.4430 1.100 -0.006824 2.449640 0.324250 16 H 16 1.4430 1.100 2.142491 1.150065 0.345838 17 H 17 1.4430 1.100 2.151192 -1.164861 0.280391 18 H 18 1.4430 1.100 0.015248 -1.157853 1.507360 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T EigKep= 4.98D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Initial guess from the checkpoint file: "/Users/hrzepa/Downloads/Gau-7592.chk" B after Tr= -0.000010 0.000005 0.006260 Rot= 1.000000 -0.000002 -0.000000 -0.000299 Ang= -0.03 deg. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 4665027. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 514. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 534 462. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 666. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 399 178. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -235.859150231 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: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 0.000018048 0.000060188 -0.000024044 2 6 0.000236298 0.000030199 -0.000107912 3 6 0.000246953 -0.000027564 -0.000144054 4 6 0.000014609 -0.000059372 -0.000025981 5 6 -0.000164210 -0.000001986 -0.000069813 6 6 -0.000175430 -0.000001275 -0.000104368 7 1 -0.000021306 -0.000000381 -0.000061380 8 1 0.000008764 -0.000122332 0.000373436 9 1 -0.000041152 0.000158749 0.000327675 10 1 0.000005272 0.000003557 0.000002294 11 1 -0.000012389 0.000082064 0.000274351 12 1 0.000196854 -0.000108066 -0.000165047 13 1 0.000201078 0.000126681 -0.000087146 14 1 0.000039618 -0.000119206 0.000228117 15 1 -0.000005973 -0.000004563 0.000001357 16 1 -0.000287702 -0.000171366 -0.000141535 17 1 -0.000282597 0.000152980 -0.000216380 18 1 0.000023266 0.000001694 -0.000059569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373436 RMS 0.000143016 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 40 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.20000 NET REACTION COORDINATE UP TO THIS POINT = 0.20000 # 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 -0.009247 1.361097 0.429956 2 6 0 1.270168 0.782378 -0.183281 3 6 0 1.256646 -0.769055 -0.230981 4 6 0 0.009246 -1.361059 0.430100 5 6 0 -1.270253 -0.782370 -0.183021 6 6 0 -1.256561 0.769048 -0.231230 7 1 0 -0.030003 1.158840 1.506743 8 1 0 1.378354 1.179585 -1.198864 9 1 0 1.286828 -1.106946 -1.273199 10 1 0 0.011675 -2.449831 0.323428 11 1 0 -1.378884 -1.179927 -1.198432 12 1 0 -2.154016 1.173143 0.246496 13 1 0 -2.138150 -1.139416 0.379615 14 1 0 -1.286307 1.106577 -1.273595 15 1 0 -0.011678 2.449867 0.323268 16 1 0 2.138216 1.139741 0.378895 17 1 0 2.153962 -1.172864 0.247216 18 1 0 0.030006 -1.158808 1.506886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532279 0.000000 3 C 2.564541 1.552225 0.000000 4 C 2.722219 2.561343 1.530850 0.000000 5 C 2.561314 2.983652 2.527389 1.532291 0.000000 6 C 1.530843 2.527219 2.946518 2.564563 1.552228 7 H 1.095815 2.165260 2.896883 2.740546 2.856890 8 H 2.147426 1.095850 2.179177 3.314038 3.449105 9 H 3.266770 2.181225 1.096038 2.144298 2.798660 10 H 3.812474 3.505386 2.163868 1.093988 2.163390 11 H 3.314265 3.449442 2.837392 2.147517 1.095861 12 H 2.160790 3.473102 3.953824 3.337004 2.188505 13 H 3.284407 3.953072 3.469097 2.159395 1.094206 14 H 2.144235 2.798116 3.327409 3.266537 2.181223 15 H 1.093987 2.163386 3.503897 3.812480 3.505381 16 H 2.159446 1.094193 2.189205 3.284682 3.953217 17 H 3.336739 2.188467 1.094034 2.160710 3.473160 18 H 2.740665 2.857073 2.162576 1.095813 2.165217 6 7 8 9 10 6 C 0.000000 7 H 2.162622 0.000000 8 H 2.836835 3.050281 0.000000 9 H 3.327744 3.820459 2.289569 0.000000 10 H 3.503891 3.797957 4.166274 2.445111 0.000000 11 H 2.179207 3.821947 3.629002 2.667759 2.421233 12 H 1.094047 2.469789 3.816640 4.398600 4.221620 13 H 2.189193 3.316125 4.498351 3.803067 2.518351 14 H 1.096054 3.051444 2.666708 3.394217 4.108926 15 H 2.163875 1.751485 2.421299 4.109226 4.899753 16 H 3.469032 2.444091 1.751657 2.915798 4.172563 17 H 3.953682 3.434088 2.868228 1.751550 2.495164 18 H 2.897056 2.318425 3.821938 3.051420 1.751471 11 12 13 14 15 11 H 0.000000 12 H 2.868027 0.000000 13 H 1.751673 2.316442 0.000000 14 H 2.289611 1.751578 2.916029 0.000000 15 H 4.166560 2.495101 4.172292 2.445215 0.000000 16 H 4.498757 4.294403 4.845810 3.802523 2.518247 17 H 3.817191 4.905346 4.294284 4.398200 4.221369 18 H 3.050272 3.434608 2.443771 3.820435 3.798055 16 17 18 16 H 0.000000 17 H 2.316405 0.000000 18 H 3.316662 2.469445 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3325710 4.2008583 2.5121489 Standard basis: 6-311G(d,p) (5D, 7F) 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.5008758768 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Nuclear repulsion after empirical dispersion term = 255.4895549750 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 18. 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 : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.009247 1.361097 0.429956 2 C 2 1.9255 1.100 1.270168 0.782378 -0.183281 3 C 3 1.9255 1.100 1.256646 -0.769055 -0.230981 4 C 4 1.9255 1.100 0.009246 -1.361059 0.430100 5 C 5 1.9255 1.100 -1.270253 -0.782370 -0.183021 6 C 6 1.9255 1.100 -1.256561 0.769048 -0.231230 7 H 7 1.4430 1.100 -0.030003 1.158840 1.506743 8 H 8 1.4430 1.100 1.378354 1.179585 -1.198864 9 H 9 1.4430 1.100 1.286828 -1.106946 -1.273199 10 H 10 1.4430 1.100 0.011675 -2.449831 0.323428 11 H 11 1.4430 1.100 -1.378884 -1.179927 -1.198432 12 H 12 1.4430 1.100 -2.154016 1.173143 0.246496 13 H 13 1.4430 1.100 -2.138150 -1.139416 0.379615 14 H 14 1.4430 1.100 -1.286307 1.106577 -1.273595 15 H 15 1.4430 1.100 -0.011678 2.449867 0.323268 16 H 16 1.4430 1.100 2.138216 1.139741 0.378895 17 H 17 1.4430 1.100 2.153962 -1.172864 0.247216 18 H 18 1.4430 1.100 0.030006 -1.158808 1.506886 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T EigKep= 5.01D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Initial guess from the checkpoint file: "/Users/hrzepa/Downloads/Gau-7592.chk" B after Tr= 0.000010 0.000002 -0.000051 Rot= 1.000000 -0.000003 -0.000001 -0.000266 Ang= -0.03 deg. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 4695003. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1148. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 466 111. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 372 152. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -235.859189830 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 -0.000006581 0.000013761 -0.000031613 2 6 0.000246023 0.000037851 -0.000098904 3 6 0.000217451 -0.000009616 -0.000150558 4 6 0.000004266 -0.000013610 -0.000030013 5 6 -0.000251820 -0.000040439 -0.000098811 6 6 -0.000222887 0.000011764 -0.000156258 7 1 -0.000034132 0.000001086 -0.000071862 8 1 0.000029490 -0.000108321 0.000407594 9 1 -0.000072674 0.000181647 0.000310132 10 1 0.000012139 0.000001763 0.000002275 11 1 -0.000025410 0.000113223 0.000414533 12 1 0.000282569 -0.000150719 -0.000253101 13 1 0.000313533 0.000191983 -0.000123135 14 1 0.000069166 -0.000182759 0.000318091 15 1 -0.000012131 -0.000001424 0.000000973 16 1 -0.000309254 -0.000191015 -0.000116269 17 1 -0.000273769 0.000145175 -0.000251872 18 1 0.000034019 -0.000000350 -0.000071202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414533 RMS 0.000170291 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 40 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.19741 NET REACTION COORDINATE UP TO THIS POINT = 0.39741 # 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 -0.013396 1.361423 0.429324 2 6 0 1.273494 0.784607 -0.171001 3 6 0 1.252463 -0.765590 -0.242914 4 6 0 0.013384 -1.361308 0.429689 5 6 0 -1.273470 -0.784647 -0.170837 6 6 0 -1.252487 0.765514 -0.243072 7 1 0 -0.044709 1.159981 1.506024 8 1 0 1.402156 1.196029 -1.178472 9 1 0 1.262916 -1.087657 -1.290615 10 1 0 0.016615 -2.449995 0.322349 11 1 0 -1.402003 -1.196248 -1.178204 12 1 0 -2.156220 1.180207 0.213114 13 1 0 -2.133307 -1.128379 0.412119 14 1 0 -1.263078 1.087357 -1.290796 15 1 0 -0.016633 2.450081 0.321685 16 1 0 2.133309 1.128447 0.412006 17 1 0 2.156267 -1.180256 0.213268 18 1 0 0.044699 -1.159565 1.506333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532708 0.000000 3 C 2.564857 1.552007 0.000000 4 C 2.722863 2.560011 1.530553 0.000000 5 C 2.559999 2.991585 2.527033 1.532698 0.000000 6 C 1.530545 2.527081 2.935822 2.564841 1.551985 7 H 1.095829 2.165867 2.906761 2.742038 2.846629 8 H 2.148523 1.095819 2.178447 3.324883 3.478129 9 H 3.253484 2.181518 1.096137 2.143750 2.789081 10 H 3.813037 3.505109 2.164269 1.093970 2.163547 11 H 3.324764 3.478006 2.847178 2.148461 1.095775 12 H 2.161314 3.473756 3.951355 3.348640 2.187994 13 H 3.270081 3.950422 3.467581 2.159362 1.094216 14 H 2.143741 2.789228 3.295362 3.253519 2.181471 15 H 1.093970 2.163555 3.502844 3.813037 3.505093 16 H 2.159380 1.094260 2.189106 3.270057 3.950415 17 H 3.348768 2.188066 1.094034 2.161380 3.473778 18 H 2.742026 2.846611 2.161891 1.095829 2.165879 6 7 8 9 10 6 C 0.000000 7 H 2.161867 0.000000 8 H 2.847358 3.049793 0.000000 9 H 3.295276 3.818763 2.290674 0.000000 10 H 3.502830 3.799575 4.179196 2.451710 0.000000 11 H 2.178379 3.820882 3.685959 2.669498 2.415784 12 H 1.093988 2.475986 3.820838 4.369771 4.232199 13 H 2.189052 3.285645 4.520216 3.799380 2.525250 14 H 1.096093 3.051540 2.669812 3.333366 4.093007 15 H 2.164267 1.751515 2.415797 4.092963 4.900188 16 H 3.467630 2.437546 1.751791 2.927050 4.158566 17 H 3.951438 3.462978 2.855232 1.751660 2.490431 18 H 2.906723 2.321269 3.820955 3.051581 1.751518 11 12 13 14 15 11 H 0.000000 12 H 2.855196 0.000000 13 H 1.751724 2.317261 0.000000 14 H 2.290596 1.751590 2.926893 0.000000 15 H 4.179070 2.490422 4.158589 2.451680 0.000000 16 H 4.520111 4.294450 4.826725 3.799561 2.525297 17 H 3.820697 4.916231 4.294493 4.369919 4.232326 18 H 3.049759 3.462802 2.437618 3.818752 3.799565 16 17 18 16 H 0.000000 17 H 2.317354 0.000000 18 H 3.285551 2.476119 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3356640 4.1994261 2.5133821 Standard basis: 6-311G(d,p) (5D, 7F) 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.5241450332 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Nuclear repulsion after empirical dispersion term = 255.5128188174 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 18. 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 : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.013396 1.361423 0.429324 2 C 2 1.9255 1.100 1.273494 0.784607 -0.171001 3 C 3 1.9255 1.100 1.252463 -0.765590 -0.242914 4 C 4 1.9255 1.100 0.013384 -1.361308 0.429689 5 C 5 1.9255 1.100 -1.273470 -0.784647 -0.170837 6 C 6 1.9255 1.100 -1.252487 0.765514 -0.243072 7 H 7 1.4430 1.100 -0.044709 1.159981 1.506024 8 H 8 1.4430 1.100 1.402156 1.196029 -1.178472 9 H 9 1.4430 1.100 1.262916 -1.087657 -1.290615 10 H 10 1.4430 1.100 0.016615 -2.449995 0.322349 11 H 11 1.4430 1.100 -1.402003 -1.196248 -1.178204 12 H 12 1.4430 1.100 -2.156220 1.180207 0.213114 13 H 13 1.4430 1.100 -2.133307 -1.128379 0.412119 14 H 14 1.4430 1.100 -1.263078 1.087357 -1.290796 15 H 15 1.4430 1.100 -0.016633 2.450081 0.321685 16 H 16 1.4430 1.100 2.133309 1.128447 0.412006 17 H 17 1.4430 1.100 2.156267 -1.180256 0.213268 18 H 18 1.4430 1.100 0.044699 -1.159565 1.506333 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T EigKep= 5.05D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Initial guess from the checkpoint file: "/Users/hrzepa/Downloads/Gau-7592.chk" B after Tr= -0.000002 -0.000008 -0.000070 Rot= 1.000000 0.000007 0.000000 -0.000274 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 4702512. Iteration 1 A*A^-1 deviation from unit magnitude is 2.33D-15 for 175. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 394 175. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 1094 178. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -235.859255517 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 -0.000007405 0.000013745 -0.000031679 2 6 0.000259688 0.000045608 -0.000089310 3 6 0.000224342 -0.000011673 -0.000170986 4 6 0.000015690 -0.000013537 -0.000032923 5 6 -0.000239802 -0.000036641 -0.000082422 6 6 -0.000205870 0.000003230 -0.000158194 7 1 -0.000048882 0.000002288 -0.000071907 8 1 0.000050493 -0.000097380 0.000438964 9 1 -0.000092518 0.000206324 0.000313062 10 1 0.000017800 0.000001514 -0.000000840 11 1 -0.000054253 0.000085044 0.000413452 12 1 0.000260968 -0.000134631 -0.000278170 13 1 0.000307742 0.000198181 -0.000078949 14 1 0.000094542 -0.000197995 0.000287453 15 1 -0.000017835 -0.000001833 -0.000000859 16 1 -0.000328498 -0.000207815 -0.000095194 17 1 -0.000285371 0.000147570 -0.000289547 18 1 0.000049167 -0.000001999 -0.000071951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438964 RMS 0.000173504 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 40 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.19766 NET REACTION COORDINATE UP TO THIS POINT = 0.59507 # 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 -0.017582 1.361799 0.428634 2 6 0 1.276540 0.786660 -0.158737 3 6 0 1.248250 -0.761774 -0.254712 4 6 0 0.017597 -1.361731 0.428854 5 6 0 -1.276583 -0.786685 -0.158518 6 6 0 -1.248205 0.761748 -0.254919 7 1 0 -0.059455 1.161207 1.505159 8 1 0 1.425436 1.211851 -1.157580 9 1 0 1.239656 -1.067815 -1.307231 10 1 0 0.021663 -2.450271 0.320299 11 1 0 -1.425718 -1.212187 -1.157258 12 1 0 -2.158065 1.186697 0.179155 13 1 0 -2.127811 -1.116421 0.445009 14 1 0 -1.239376 1.067504 -1.307579 15 1 0 -0.021643 2.450324 0.319935 16 1 0 2.127822 1.116605 0.444491 17 1 0 2.158005 -1.186504 0.179643 18 1 0 0.059470 -1.161007 1.505354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533148 0.000000 3 C 2.564928 1.551664 0.000000 4 C 2.723758 2.558473 1.530267 0.000000 5 C 2.558479 2.998975 2.526788 1.533163 0.000000 6 C 1.530274 2.526699 2.924621 2.564950 1.551690 7 H 1.095854 2.166499 2.916349 2.744009 2.836107 8 H 2.149619 1.095739 2.177559 3.334983 3.506163 9 H 3.239892 2.181623 1.096144 2.143316 2.780294 10 H 3.813812 3.504557 2.164758 1.093947 2.163846 11 H 3.335162 3.506370 2.857895 2.149715 1.095798 12 H 2.162075 3.474293 3.948134 3.360111 2.187525 13 H 3.254982 3.946623 3.466002 2.159448 1.094331 14 H 2.143322 2.780026 3.262372 3.239810 2.181683 15 H 1.093946 2.163835 3.501488 3.813813 3.504571 16 H 2.159428 1.094271 2.188799 3.255064 3.946658 17 H 3.359914 2.187432 1.093944 2.161980 3.474278 18 H 2.744051 2.836171 2.161115 1.095854 2.166478 6 7 8 9 10 6 C 0.000000 7 H 2.161150 0.000000 8 H 2.857577 3.049204 0.000000 9 H 3.262532 3.816512 2.292114 0.000000 10 H 3.501501 3.801743 4.191163 2.458363 0.000000 11 H 2.177647 3.819442 3.742330 2.673491 2.410589 12 H 1.094005 2.482560 3.824784 4.340124 4.242484 13 H 2.188864 3.254167 4.540342 3.796386 2.532775 14 H 1.096202 3.051638 2.672931 3.271878 4.076144 15 H 2.164764 1.751573 2.410581 4.076254 4.900787 16 H 3.465928 2.431293 1.751870 2.937526 4.144145 17 H 3.948012 3.490826 2.841994 1.751641 2.486132 18 H 2.916430 2.325257 3.819363 3.051583 1.751567 11 12 13 14 15 11 H 0.000000 12 H 2.842002 0.000000 13 H 1.751961 2.318608 0.000000 14 H 2.292228 1.751735 2.937756 0.000000 15 H 4.191362 2.486137 4.144063 2.458428 0.000000 16 H 4.540541 4.294665 4.805915 3.796075 2.532690 17 H 3.825053 4.925499 4.294596 4.339883 4.242295 18 H 3.049247 3.491129 2.431156 3.816525 3.801778 16 17 18 16 H 0.000000 17 H 2.318483 0.000000 18 H 3.254386 2.482339 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3398559 4.1975018 2.5150760 Standard basis: 6-311G(d,p) (5D, 7F) 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.5557389866 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Nuclear repulsion after empirical dispersion term = 255.5444054571 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 18. 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 : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.017582 1.361799 0.428634 2 C 2 1.9255 1.100 1.276540 0.786660 -0.158737 3 C 3 1.9255 1.100 1.248250 -0.761774 -0.254712 4 C 4 1.9255 1.100 0.017597 -1.361731 0.428854 5 C 5 1.9255 1.100 -1.276583 -0.786685 -0.158518 6 C 6 1.9255 1.100 -1.248205 0.761748 -0.254919 7 H 7 1.4430 1.100 -0.059455 1.161207 1.505159 8 H 8 1.4430 1.100 1.425436 1.211851 -1.157580 9 H 9 1.4430 1.100 1.239656 -1.067815 -1.307231 10 H 10 1.4430 1.100 0.021663 -2.450271 0.320299 11 H 11 1.4430 1.100 -1.425718 -1.212187 -1.157258 12 H 12 1.4430 1.100 -2.158065 1.186697 0.179155 13 H 13 1.4430 1.100 -2.127811 -1.116421 0.445009 14 H 14 1.4430 1.100 -1.239376 1.067504 -1.307579 15 H 15 1.4430 1.100 -0.021643 2.450324 0.319935 16 H 16 1.4430 1.100 2.127822 1.116605 0.444491 17 H 17 1.4430 1.100 2.158005 -1.186504 0.179643 18 H 18 1.4430 1.100 0.059470 -1.161007 1.505354 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T EigKep= 5.11D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Initial guess from the checkpoint file: "/Users/hrzepa/Downloads/Gau-7592.chk" B after Tr= 0.000006 0.000004 -0.000116 Rot= 1.000000 -0.000005 -0.000001 -0.000292 Ang= -0.03 deg. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 4657548. Iteration 1 A*A^-1 deviation from unit magnitude is 2.33D-15 for 824. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1174 493. Iteration 1 A^-1*A deviation from unit magnitude is 2.33D-15 for 824. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1050 892. Error on total polarization charges = 0.00554 SCF Done: E(RwB97XD) = -235.859344810 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: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 -0.000016534 0.000013771 -0.000034595 2 6 0.000246610 0.000045549 -0.000069727 3 6 0.000193994 0.000006142 -0.000165371 4 6 0.000005761 -0.000014142 -0.000032669 5 6 -0.000273913 -0.000058021 -0.000078659 6 6 -0.000218858 0.000004862 -0.000182672 7 1 -0.000063769 0.000005043 -0.000074382 8 1 0.000073555 -0.000073280 0.000438210 9 1 -0.000116299 0.000214822 0.000263177 10 1 0.000023377 0.000002048 -0.000004552 11 1 -0.000067215 0.000090573 0.000472264 12 1 0.000279962 -0.000143931 -0.000314971 13 1 0.000348791 0.000223782 -0.000078258 14 1 0.000112751 -0.000225097 0.000297487 15 1 -0.000023338 -0.000001554 -0.000004828 16 1 -0.000320931 -0.000211665 -0.000055080 17 1 -0.000247342 0.000126333 -0.000301170 18 1 0.000063397 -0.000005233 -0.000074205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472264 RMS 0.000179306 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 40 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.19814 NET REACTION COORDINATE UP TO THIS POINT = 0.79322 # 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 -0.021836 1.362356 0.427554 2 6 0 1.279461 0.788471 -0.146328 3 6 0 1.243809 -0.757751 -0.266490 4 6 0 0.021817 -1.362208 0.428023 5 6 0 -1.279389 -0.788527 -0.146203 6 6 0 -1.243884 0.757641 -0.266608 7 1 0 -0.074297 1.163131 1.503901 8 1 0 1.449157 1.227233 -1.135981 9 1 0 1.215812 -1.047360 -1.323471 10 1 0 0.026719 -2.450577 0.318116 11 1 0 -1.448682 -1.227380 -1.135778 12 1 0 -2.159342 1.192038 0.145539 13 1 0 -2.121737 -1.103928 0.477069 14 1 0 -1.216289 1.047090 -1.323548 15 1 0 -0.026744 2.450685 0.317236 16 1 0 2.121707 1.103887 0.477245 17 1 0 2.159438 -1.192243 0.145433 18 1 0 0.074282 -1.162559 1.504292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533642 0.000000 3 C 2.564840 1.551294 0.000000 4 C 2.724914 2.556750 1.530027 0.000000 5 C 2.556743 3.005767 2.526251 1.533617 0.000000 6 C 1.530014 2.526398 2.912907 2.564814 1.551255 7 H 1.095886 2.167092 2.926000 2.746650 2.825607 8 H 2.150981 1.095774 2.176773 3.344939 3.533824 9 H 3.225614 2.181740 1.096296 2.143009 2.771098 10 H 3.814813 3.503785 2.165349 1.093916 2.164237 11 H 3.344642 3.533473 2.868051 2.150817 1.095678 12 H 2.162747 3.474683 3.943714 3.370671 2.186794 13 H 3.239536 3.941821 3.464046 2.159615 1.094302 14 H 2.143004 2.771552 3.229071 3.225775 2.181653 15 H 1.093917 2.164260 3.499871 3.814811 3.503768 16 H 2.159641 1.094399 2.188503 3.239381 3.941747 17 H 3.370982 2.186941 1.094003 2.162908 3.474704 18 H 2.746597 2.825512 2.160401 1.095886 2.167131 6 7 8 9 10 6 C 0.000000 7 H 2.160337 0.000000 8 H 2.868588 3.048606 0.000000 9 H 3.228791 3.813749 2.294204 0.000000 10 H 3.499857 3.804626 4.202858 2.465313 0.000000 11 H 2.176628 3.817248 3.797709 2.677155 2.405582 12 H 1.093906 2.488653 3.829465 4.308661 4.251740 13 H 2.188406 3.222724 4.559334 3.792674 2.540589 14 H 1.096204 3.051569 2.678103 3.209647 4.058794 15 H 2.165341 1.751636 2.405610 4.058594 4.901554 16 H 3.464160 2.424864 1.752152 2.948065 4.128985 17 H 3.943910 3.518919 2.828495 1.751885 2.482280 18 H 2.925887 2.330431 3.817385 3.051656 1.751647 11 12 13 14 15 11 H 0.000000 12 H 2.828497 0.000000 13 H 1.752004 2.320083 0.000000 14 H 2.294009 1.751735 2.947700 0.000000 15 H 4.202537 2.482266 4.129142 2.465212 0.000000 16 H 4.558983 4.294785 4.783437 3.793191 2.540730 17 H 3.829003 4.933220 4.294909 4.309066 4.252039 18 H 3.048538 3.518438 2.425103 3.813764 3.804581 16 17 18 16 H 0.000000 17 H 2.320288 0.000000 18 H 3.222352 2.489027 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3449677 4.1953093 2.5172680 Standard basis: 6-311G(d,p) (5D, 7F) 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.5965841291 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Nuclear repulsion after empirical dispersion term = 255.5852411793 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 18. 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 : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.021836 1.362356 0.427554 2 C 2 1.9255 1.100 1.279461 0.788471 -0.146328 3 C 3 1.9255 1.100 1.243809 -0.757751 -0.266490 4 C 4 1.9255 1.100 0.021817 -1.362208 0.428023 5 C 5 1.9255 1.100 -1.279389 -0.788527 -0.146203 6 C 6 1.9255 1.100 -1.243884 0.757641 -0.266608 7 H 7 1.4430 1.100 -0.074297 1.163131 1.503901 8 H 8 1.4430 1.100 1.449157 1.227233 -1.135981 9 H 9 1.4430 1.100 1.215812 -1.047360 -1.323471 10 H 10 1.4430 1.100 0.026719 -2.450577 0.318116 11 H 11 1.4430 1.100 -1.448682 -1.227380 -1.135778 12 H 12 1.4430 1.100 -2.159342 1.192038 0.145539 13 H 13 1.4430 1.100 -2.121737 -1.103928 0.477069 14 H 14 1.4430 1.100 -1.216289 1.047090 -1.323548 15 H 15 1.4430 1.100 -0.026744 2.450685 0.317236 16 H 16 1.4430 1.100 2.121707 1.103887 0.477245 17 H 17 1.4430 1.100 2.159438 -1.192243 0.145433 18 H 18 1.4430 1.100 0.074282 -1.162559 1.504292 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T EigKep= 5.18D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Initial guess from the checkpoint file: "/Users/hrzepa/Downloads/Gau-7592.chk" B after Tr= -0.000008 -0.000007 -0.000129 Rot= 1.000000 0.000008 0.000001 -0.000306 Ang= 0.04 deg. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 4642608. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 1214 307. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1153 71. Error on total polarization charges = 0.00554 SCF Done: E(RwB97XD) = -235.859455485 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: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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= 2.0165, EpsInf= 2.0352) 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=288576069. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 4.39D-02 4.36D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.39D-03 6.86D-03. 51 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 4.08D-05 1.38D-03. 51 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 3.65D-07 1.49D-04. 51 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 1.35D-09 6.17D-06. 51 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 7.29D-12 3.88D-07. 31 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 5.16D-14 3.49D-08. 3 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.48D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 340 with 57 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: C-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 -0.000004615 0.000014357 -0.000033008 2 6 0.000283941 0.000063551 -0.000069524 3 6 0.000222228 -0.000006203 -0.000199972 4 6 0.000022039 -0.000013543 -0.000036951 5 6 -0.000239434 -0.000042924 -0.000057626 6 6 -0.000183246 -0.000011489 -0.000170822 7 1 -0.000075949 0.000009587 -0.000078054 8 1 0.000082785 -0.000084086 0.000498774 9 1 -0.000127788 0.000245168 0.000300808 10 1 0.000027724 0.000001411 -0.000009333 11 1 -0.000094677 0.000055329 0.000444145 12 1 0.000236574 -0.000120720 -0.000321125 13 1 0.000322096 0.000220271 -0.000023093 14 1 0.000134817 -0.000230090 0.000246734 15 1 -0.000027804 -0.000002443 -0.000009197 16 1 -0.000365819 -0.000238613 -0.000061722 17 1 -0.000289441 0.000149292 -0.000341683 18 1 0.000076566 -0.000008854 -0.000078351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498774 RMS 0.000185000 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 40 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.19842 NET REACTION COORDINATE UP TO THIS POINT = 0.99164 # 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 -0.026077 1.363017 0.426215 2 6 0 1.282011 0.789928 -0.134031 3 6 0 1.239374 -0.753332 -0.278020 4 6 0 0.026085 -1.362905 0.426557 5 6 0 -1.281991 -0.789979 -0.133875 6 6 0 -1.239395 0.753260 -0.278162 7 1 0 -0.088967 1.165386 1.502281 8 1 0 1.472515 1.241623 -1.113616 9 1 0 1.192835 -1.026259 -1.338486 10 1 0 0.031796 -2.451025 0.314658 11 1 0 -1.472397 -1.241878 -1.113394 12 1 0 -2.160164 1.196430 0.111600 13 1 0 -2.114544 -1.090130 0.509407 14 1 0 -1.192956 1.025985 -1.338689 15 1 0 -0.031783 2.451104 0.313989 16 1 0 2.114522 1.090165 0.509255 17 1 0 2.160159 -1.196445 0.111747 18 1 0 0.088976 -1.164945 1.502564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534080 0.000000 3 C 2.564419 1.550548 0.000000 4 C 2.726421 2.554662 1.529731 0.000000 5 C 2.554684 3.011679 2.525747 1.534076 0.000000 6 C 1.529736 2.525789 2.900709 2.564415 1.550555 7 H 1.095870 2.167502 2.935206 2.750031 2.814918 8 H 2.152113 1.095403 2.175413 3.353783 3.560141 9 H 3.210694 2.181100 1.096012 2.142431 2.762549 10 H 3.816112 3.502590 2.166027 1.093873 2.164784 11 H 3.353762 3.560078 2.879276 2.152103 1.095411 12 H 2.163576 3.474787 3.938303 3.380692 2.185696 13 H 3.222816 3.935125 3.461537 2.159528 1.094096 14 H 2.142447 2.762677 3.194873 3.210756 2.181108 15 H 1.093874 2.164782 3.497816 3.816108 3.502602 16 H 2.159516 1.094090 2.187273 3.222725 3.935080 17 H 3.380734 2.185687 1.093669 2.163581 3.474757 18 H 2.749974 2.814836 2.159472 1.095871 2.167506 6 7 8 9 10 6 C 0.000000 7 H 2.159470 0.000000 8 H 2.879399 3.047450 0.000000 9 H 3.194796 3.810023 2.296100 0.000000 10 H 3.497828 3.808340 4.213228 2.472014 0.000000 11 H 2.175426 3.814519 3.852309 2.683397 2.400826 12 H 1.093677 2.494958 3.833999 4.276178 4.260264 13 H 2.187289 3.190002 4.575835 3.789135 2.548870 14 H 1.096017 3.051120 2.683634 3.147016 4.040195 15 H 2.166020 1.751678 2.400794 4.040101 4.902541 16 H 3.461545 2.418082 1.751806 2.956839 4.112863 17 H 3.938318 3.545475 2.813991 1.751529 2.478926 18 H 2.935143 2.337115 3.814466 3.051115 1.751682 11 12 13 14 15 11 H 0.000000 12 H 2.814068 0.000000 13 H 1.751817 2.321355 0.000000 14 H 2.296095 1.751536 2.956810 0.000000 15 H 4.213183 2.478946 4.112957 2.471969 0.000000 16 H 4.575741 4.294457 4.758012 3.789251 2.548903 17 H 3.833862 4.938728 4.294475 4.276253 4.260296 18 H 3.047465 3.545350 2.418151 3.810019 3.808294 16 17 18 16 H 0.000000 17 H 2.321352 0.000000 18 H 3.189831 2.495027 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3515045 4.1935886 2.5201190 Standard basis: 6-311G(d,p) (5D, 7F) 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.6681510535 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Nuclear repulsion after empirical dispersion term = 255.6567964364 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 18. 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 : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.026077 1.363017 0.426215 2 C 2 1.9255 1.100 1.282011 0.789928 -0.134031 3 C 3 1.9255 1.100 1.239374 -0.753332 -0.278020 4 C 4 1.9255 1.100 0.026085 -1.362905 0.426557 5 C 5 1.9255 1.100 -1.281991 -0.789979 -0.133875 6 C 6 1.9255 1.100 -1.239395 0.753260 -0.278162 7 H 7 1.4430 1.100 -0.088967 1.165386 1.502281 8 H 8 1.4430 1.100 1.472515 1.241623 -1.113616 9 H 9 1.4430 1.100 1.192835 -1.026259 -1.338486 10 H 10 1.4430 1.100 0.031796 -2.451025 0.314658 11 H 11 1.4430 1.100 -1.472397 -1.241878 -1.113394 12 H 12 1.4430 1.100 -2.160164 1.196430 0.111600 13 H 13 1.4430 1.100 -2.114544 -1.090130 0.509407 14 H 14 1.4430 1.100 -1.192956 1.025985 -1.338689 15 H 15 1.4430 1.100 -0.031783 2.451104 0.313989 16 H 16 1.4430 1.100 2.114522 1.090165 0.509255 17 H 17 1.4430 1.100 2.160159 -1.196445 0.111747 18 H 18 1.4430 1.100 0.088976 -1.164945 1.502564 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T EigKep= 5.24D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Initial guess from the checkpoint file: "/Users/hrzepa/Downloads/Gau-7592.chk" B after Tr= 0.000006 0.000001 -0.000249 Rot= 1.000000 -0.000005 -0.000001 -0.000314 Ang= -0.04 deg. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 4702512. Iteration 1 A*A^-1 deviation from unit magnitude is 2.55D-15 for 107. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 1243 401. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 452. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-15 for 1053 706. Error on total polarization charges = 0.00554 SCF Done: E(RwB97XD) = -235.859586355 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: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 -0.000020011 0.000009230 -0.000019682 2 6 0.000149368 0.000035149 0.000024184 3 6 0.000080480 0.000020684 -0.000138318 4 6 0.000018818 -0.000009438 -0.000019514 5 6 -0.000153095 -0.000036641 0.000024117 6 6 -0.000083083 -0.000019490 -0.000140885 7 1 -0.000096586 0.000015805 -0.000044069 8 1 0.000121684 0.000012641 0.000321746 9 1 -0.000145865 0.000191765 0.000072966 10 1 0.000032760 -0.000000309 -0.000020403 11 1 -0.000121447 -0.000010316 0.000326150 12 1 0.000134129 -0.000053240 -0.000287587 13 1 0.000198884 0.000162802 0.000086029 14 1 0.000146204 -0.000192686 0.000076376 15 1 -0.000032803 0.000000367 -0.000019621 16 1 -0.000195708 -0.000161229 0.000088281 17 1 -0.000130281 0.000051492 -0.000285522 18 1 0.000096552 -0.000016585 -0.000044247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326150 RMS 0.000125318 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 40 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.19864 NET REACTION COORDINATE UP TO THIS POINT = 1.19028 # 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 -0.030332 1.363749 0.424854 2 6 0 1.284608 0.791370 -0.121546 3 6 0 1.234834 -0.748918 -0.289613 4 6 0 0.030337 -1.363644 0.425185 5 6 0 -1.284597 -0.791409 -0.121374 6 6 0 -1.234846 0.748848 -0.289767 7 1 0 -0.103887 1.167942 1.500671 8 1 0 1.495947 1.256045 -1.091065 9 1 0 1.169557 -1.005013 -1.353672 10 1 0 0.036830 -2.451494 0.311082 11 1 0 -1.495881 -1.256292 -1.090807 12 1 0 -2.160847 1.200811 0.077583 13 1 0 -2.107446 -1.076287 0.541674 14 1 0 -1.169627 1.004722 -1.353884 15 1 0 -0.036823 2.451569 0.310465 16 1 0 2.107432 1.076366 0.541478 17 1 0 2.160846 -1.200813 0.077785 18 1 0 0.103895 -1.167550 1.500950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534678 0.000000 3 C 2.564073 1.550229 0.000000 4 C 2.728069 2.552684 1.529587 0.000000 5 C 2.552695 3.017615 2.525400 1.534677 0.000000 6 C 1.529589 2.525422 2.888359 2.564073 1.550232 7 H 1.095962 2.168251 2.944765 2.753836 2.804311 8 H 2.153866 1.095698 2.174944 3.363004 3.586613 9 H 3.195923 2.181367 1.096388 2.142608 2.754462 10 H 3.817530 3.501469 2.166752 1.093837 2.165427 11 H 3.362987 3.586573 2.890700 2.153857 1.095700 12 H 2.164773 3.475407 3.932801 3.390951 2.185483 13 H 3.206529 3.928617 3.459630 2.160152 1.094471 14 H 2.142616 2.754531 3.160594 3.195960 2.181372 15 H 1.093837 2.165427 3.495757 3.817529 3.501475 16 H 2.160145 1.094470 2.187190 3.206478 3.928590 17 H 3.390974 2.185480 1.093934 2.164780 3.475394 18 H 2.753811 2.804272 2.158794 1.095963 2.168255 6 7 8 9 10 6 C 0.000000 7 H 2.158791 0.000000 8 H 2.890772 3.047020 0.000000 9 H 3.160550 3.806661 2.299538 0.000000 10 H 3.495764 3.812511 4.223847 2.479270 0.000000 11 H 2.174946 3.811865 3.906773 2.690131 2.396457 12 H 1.093936 2.501469 3.839393 4.243318 4.268916 13 H 2.187200 3.157608 4.592390 3.786313 2.557789 14 H 1.096390 3.051381 2.690264 3.083961 4.021577 15 H 2.166748 1.751795 2.396445 4.021526 4.903616 16 H 3.459633 2.412130 1.752539 2.967042 4.097105 17 H 3.932811 3.572761 2.800795 1.752159 2.475899 18 H 2.944737 2.344716 3.811845 3.051380 1.751798 11 12 13 14 15 11 H 0.000000 12 H 2.800834 0.000000 13 H 1.752543 2.324524 0.000000 14 H 2.299530 1.752161 2.967026 0.000000 15 H 4.223819 2.475906 4.097158 2.479248 0.000000 16 H 4.592332 4.295218 4.732770 3.786376 2.557808 17 H 3.839316 4.944172 4.295232 4.243361 4.268933 18 H 3.047026 3.572698 2.412171 3.806665 3.812490 16 17 18 16 H 0.000000 17 H 2.324524 0.000000 18 H 3.157516 2.501510 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3573386 4.1903346 2.5228324 Standard basis: 6-311G(d,p) (5D, 7F) 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.6998811538 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Nuclear repulsion after empirical dispersion term = 255.6885139656 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 18. 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 : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.030332 1.363749 0.424854 2 C 2 1.9255 1.100 1.284608 0.791370 -0.121546 3 C 3 1.9255 1.100 1.234834 -0.748918 -0.289613 4 C 4 1.9255 1.100 0.030337 -1.363644 0.425185 5 C 5 1.9255 1.100 -1.284597 -0.791409 -0.121374 6 C 6 1.9255 1.100 -1.234846 0.748848 -0.289767 7 H 7 1.4430 1.100 -0.103887 1.167942 1.500671 8 H 8 1.4430 1.100 1.495947 1.256045 -1.091065 9 H 9 1.4430 1.100 1.169557 -1.005013 -1.353672 10 H 10 1.4430 1.100 0.036830 -2.451494 0.311082 11 H 11 1.4430 1.100 -1.495881 -1.256292 -1.090807 12 H 12 1.4430 1.100 -2.160847 1.200811 0.077583 13 H 13 1.4430 1.100 -2.107446 -1.076287 0.541674 14 H 14 1.4430 1.100 -1.169627 1.004722 -1.353884 15 H 15 1.4430 1.100 -0.036823 2.451569 0.310465 16 H 16 1.4430 1.100 2.107432 1.076366 0.541478 17 H 17 1.4430 1.100 2.160846 -1.200813 0.077785 18 H 18 1.4430 1.100 0.103895 -1.167550 1.500950 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T EigKep= 5.32D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Initial guess from the checkpoint file: "/Users/hrzepa/Downloads/Gau-7592.chk" B after Tr= -0.000001 0.000002 -0.000186 Rot= 1.000000 0.000000 -0.000000 -0.000308 Ang= 0.04 deg. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 4793088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 1.43D-15 for 1145 243. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 810 763. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -235.859729767 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: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 -0.000013036 0.000015388 -0.000038746 2 6 0.000285162 0.000061636 -0.000021289 3 6 0.000185997 0.000015234 -0.000215859 4 6 0.000012674 -0.000015473 -0.000038748 5 6 -0.000285984 -0.000061932 -0.000021805 6 6 -0.000186762 -0.000015003 -0.000216419 7 1 -0.000105419 0.000020502 -0.000085983 8 1 0.000095861 -0.000073696 0.000519593 9 1 -0.000141520 0.000256204 0.000252684 10 1 0.000034710 0.000001447 -0.000023760 11 1 -0.000096120 0.000074294 0.000520865 12 1 0.000280655 -0.000143650 -0.000363762 13 1 0.000350685 0.000243707 -0.000024247 14 1 0.000141744 -0.000256620 0.000253886 15 1 -0.000034732 -0.000001364 -0.000023487 16 1 -0.000349599 -0.000243020 -0.000023765 17 1 -0.000279698 0.000143139 -0.000362998 18 1 0.000105381 -0.000020792 -0.000086159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520865 RMS 0.000196160 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 40 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.19962 NET REACTION COORDINATE UP TO THIS POINT = 1.38990 # 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 -0.034520 1.364670 0.423087 2 6 0 1.286966 0.792381 -0.109029 3 6 0 1.230150 -0.744225 -0.300992 4 6 0 0.034524 -1.364569 0.423410 5 6 0 -1.286960 -0.792412 -0.108851 6 6 0 -1.230157 0.744154 -0.301151 7 1 0 -0.118821 1.171229 1.498593 8 1 0 1.519208 1.269406 -1.067685 9 1 0 1.146764 -0.983228 -1.367825 10 1 0 0.041717 -2.452074 0.306524 11 1 0 -1.519172 -1.269650 -1.067410 12 1 0 -2.160756 1.204046 0.043910 13 1 0 -2.099540 -1.061384 0.573368 14 1 0 -1.146806 0.982925 -1.368039 15 1 0 -0.041712 2.452146 0.305931 16 1 0 2.099533 1.061490 0.573150 17 1 0 2.160755 -1.204047 0.044140 18 1 0 0.118828 -1.170858 1.498868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535248 0.000000 3 C 2.563419 1.549592 0.000000 4 C 2.730111 2.550399 1.529414 0.000000 5 C 2.550405 3.022692 2.524893 1.535248 0.000000 6 C 1.529414 2.524905 2.875480 2.563419 1.549594 7 H 1.096011 2.168920 2.954183 2.758587 2.793620 8 H 2.155352 1.095677 2.173955 3.371271 3.611791 9 H 3.180475 2.181057 1.096453 2.142667 2.746714 10 H 3.819284 3.499974 2.167533 1.093792 2.166194 11 H 3.371262 3.611769 2.902109 2.155347 1.095679 12 H 2.165745 3.475578 3.925934 3.400155 2.184651 13 H 3.189456 3.920528 3.457157 2.160704 1.094557 14 H 2.142672 2.746755 3.125949 3.180496 2.181060 15 H 1.093792 2.166194 3.493247 3.819283 3.499978 16 H 2.160699 1.094556 2.186448 3.189426 3.920512 17 H 3.400167 2.184649 1.093882 2.165749 3.475570 18 H 2.758572 2.793597 2.157904 1.096011 2.168922 6 7 8 9 10 6 C 0.000000 7 H 2.157902 0.000000 8 H 2.902149 3.046073 0.000000 9 H 3.125923 3.802597 2.302858 0.000000 10 H 3.493251 3.817738 4.233301 2.486380 0.000000 11 H 2.173957 3.808312 3.959615 2.698055 2.392111 12 H 1.093883 2.507324 3.844742 4.209138 4.276337 13 H 2.186454 3.124716 4.606623 3.783230 2.567139 14 H 1.096453 3.051195 2.698132 3.020964 4.001995 15 H 2.167530 1.751895 2.392105 4.001965 4.904929 16 H 3.457158 2.406155 1.752811 2.975907 4.080542 17 H 3.925939 3.599144 2.786701 1.752309 2.473204 18 H 2.954167 2.354113 3.808299 3.051194 1.751897 11 12 13 14 15 11 H 0.000000 12 H 2.786724 0.000000 13 H 1.752813 2.327283 0.000000 14 H 2.302852 1.752310 2.975898 0.000000 15 H 4.233287 2.473208 4.080573 2.486367 0.000000 16 H 4.606590 4.295402 4.705190 3.783267 2.567150 17 H 3.844699 4.947157 4.295411 4.209164 4.276346 18 H 3.046077 3.599107 2.406178 3.802600 3.817725 16 17 18 16 H 0.000000 17 H 2.327285 0.000000 18 H 3.124663 2.507349 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3642994 4.1878301 2.5261921 Standard basis: 6-311G(d,p) (5D, 7F) 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.7623945947 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Nuclear repulsion after empirical dispersion term = 255.7510128379 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 18. 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 : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.034520 1.364670 0.423087 2 C 2 1.9255 1.100 1.286966 0.792381 -0.109029 3 C 3 1.9255 1.100 1.230150 -0.744225 -0.300992 4 C 4 1.9255 1.100 0.034524 -1.364569 0.423410 5 C 5 1.9255 1.100 -1.286960 -0.792412 -0.108851 6 C 6 1.9255 1.100 -1.230157 0.744154 -0.301151 7 H 7 1.4430 1.100 -0.118821 1.171229 1.498593 8 H 8 1.4430 1.100 1.519208 1.269406 -1.067685 9 H 9 1.4430 1.100 1.146764 -0.983228 -1.367825 10 H 10 1.4430 1.100 0.041717 -2.452074 0.306524 11 H 11 1.4430 1.100 -1.519172 -1.269650 -1.067410 12 H 12 1.4430 1.100 -2.160756 1.204046 0.043910 13 H 13 1.4430 1.100 -2.099540 -1.061384 0.573368 14 H 14 1.4430 1.100 -1.146806 0.982925 -1.368039 15 H 15 1.4430 1.100 -0.041712 2.452146 0.305931 16 H 16 1.4430 1.100 2.099533 1.061490 0.573150 17 H 17 1.4430 1.100 2.160755 -1.204047 0.044140 18 H 18 1.4430 1.100 0.118828 -1.170858 1.498868 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T EigKep= 5.38D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Initial guess from the checkpoint file: "/Users/hrzepa/Downloads/Gau-7592.chk" B after Tr= -0.000000 0.000001 -0.000249 Rot= 1.000000 -0.000000 -0.000000 -0.000294 Ang= -0.03 deg. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 4793088. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 299. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 897 771. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 810. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 243 5. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -235.859885110 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: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 -0.000008233 0.000016712 -0.000039077 2 6 0.000285642 0.000071913 -0.000026300 3 6 0.000178971 0.000022460 -0.000206595 4 6 0.000008100 -0.000016770 -0.000039138 5 6 -0.000286349 -0.000072316 -0.000026587 6 6 -0.000179465 -0.000022405 -0.000206811 7 1 -0.000106990 0.000027910 -0.000092422 8 1 0.000102840 -0.000075123 0.000534985 9 1 -0.000145313 0.000260789 0.000245002 10 1 0.000034605 0.000002958 -0.000030389 11 1 -0.000102921 0.000075632 0.000535865 12 1 0.000262759 -0.000137923 -0.000362687 13 1 0.000369070 0.000255783 -0.000023368 14 1 0.000145539 -0.000260903 0.000245554 15 1 -0.000034614 -0.000002907 -0.000030278 16 1 -0.000368294 -0.000255428 -0.000022963 17 1 -0.000262326 0.000137687 -0.000362304 18 1 0.000106978 -0.000028069 -0.000092489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535865 RMS 0.000198255 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 40 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.19883 NET REACTION COORDINATE UP TO THIS POINT = 1.58873 # 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 -0.038672 1.365762 0.420973 2 6 0 1.289156 0.793092 -0.096500 3 6 0 1.225447 -0.739378 -0.312181 4 6 0 0.038675 -1.365663 0.421292 5 6 0 -1.289153 -0.793119 -0.096318 6 6 0 -1.225453 0.739305 -0.312340 7 1 0 -0.133693 1.175214 1.496151 8 1 0 1.542579 1.282073 -1.043686 9 1 0 1.124375 -0.961107 -1.381279 10 1 0 0.046457 -2.452753 0.301085 11 1 0 -1.542557 -1.282311 -1.043400 12 1 0 -2.160295 1.206571 0.010517 13 1 0 -2.090915 -1.045704 0.604857 14 1 0 -1.124404 0.960797 -1.381490 15 1 0 -0.046453 2.452823 0.300503 16 1 0 2.090910 1.045825 0.604631 17 1 0 2.160295 -1.206576 0.010761 18 1 0 0.133700 -1.174853 1.496424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535856 0.000000 3 C 2.562640 1.548884 0.000000 4 C 2.732519 2.547947 1.529262 0.000000 5 C 2.547951 3.027167 2.524420 1.535856 0.000000 6 C 1.529263 2.524428 2.862414 2.562640 1.548885 7 H 1.096059 2.169574 2.963610 2.764252 2.783052 8 H 2.156984 1.095667 2.173001 3.379111 3.636293 9 H 3.164665 2.180602 1.096517 2.142819 2.739427 10 H 3.821345 3.498269 2.168356 1.093744 2.167065 11 H 3.379105 3.636278 2.913984 2.156980 1.095667 12 H 2.166818 3.475792 3.918431 3.408899 2.183818 13 H 3.171858 3.911260 3.454425 2.161301 1.094654 14 H 2.142821 2.739453 3.091249 3.164679 2.180603 15 H 1.093744 2.167065 3.490452 3.821344 3.498272 16 H 2.161298 1.094654 2.185525 3.171838 3.911249 17 H 3.408907 2.183818 1.093849 2.166821 3.475788 18 H 2.764241 2.783037 2.156989 1.096060 2.169575 6 7 8 9 10 6 C 0.000000 7 H 2.156988 0.000000 8 H 2.914011 3.045008 0.000000 9 H 3.091233 3.798184 2.306668 0.000000 10 H 3.490456 3.823975 4.242135 2.493445 0.000000 11 H 2.173001 3.804424 4.011749 2.707372 2.387999 12 H 1.093849 2.513008 3.850756 4.174324 4.283088 13 H 2.185528 3.091536 4.619363 3.780209 2.576902 14 H 1.096517 3.050951 2.707421 2.958162 3.981746 15 H 2.168354 1.751990 2.387996 3.981727 4.906456 16 H 3.454425 2.400085 1.753119 2.984259 4.063493 17 H 3.918435 3.625146 2.772508 1.752472 2.470942 18 H 2.963600 2.365230 3.804416 3.050950 1.751992 11 12 13 14 15 11 H 0.000000 12 H 2.772522 0.000000 13 H 1.753120 2.330407 0.000000 14 H 2.306662 1.752472 2.984252 0.000000 15 H 4.242126 2.470944 4.063514 2.493436 0.000000 16 H 4.619341 4.295528 4.675698 3.780232 2.576909 17 H 3.850727 4.948815 4.295534 4.174340 4.283093 18 H 3.045010 3.625122 2.400100 3.798186 3.823966 16 17 18 16 H 0.000000 17 H 2.330408 0.000000 18 H 3.091501 2.513023 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3714778 4.1854276 2.5298013 Standard basis: 6-311G(d,p) (5D, 7F) 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.8293664168 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Nuclear repulsion after empirical dispersion term = 255.8179689501 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 18. 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 : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.038672 1.365762 0.420973 2 C 2 1.9255 1.100 1.289156 0.793092 -0.096500 3 C 3 1.9255 1.100 1.225447 -0.739378 -0.312181 4 C 4 1.9255 1.100 0.038675 -1.365663 0.421292 5 C 5 1.9255 1.100 -1.289153 -0.793119 -0.096318 6 C 6 1.9255 1.100 -1.225453 0.739305 -0.312340 7 H 7 1.4430 1.100 -0.133693 1.175214 1.496151 8 H 8 1.4430 1.100 1.542579 1.282073 -1.043686 9 H 9 1.4430 1.100 1.124375 -0.961107 -1.381279 10 H 10 1.4430 1.100 0.046457 -2.452753 0.301085 11 H 11 1.4430 1.100 -1.542557 -1.282311 -1.043400 12 H 12 1.4430 1.100 -2.160295 1.206571 0.010517 13 H 13 1.4430 1.100 -2.090915 -1.045704 0.604857 14 H 14 1.4430 1.100 -1.124404 0.960797 -1.381490 15 H 15 1.4430 1.100 -0.046453 2.452823 0.300503 16 H 16 1.4430 1.100 2.090910 1.045825 0.604631 17 H 17 1.4430 1.100 2.160295 -1.206576 0.010761 18 H 18 1.4430 1.100 0.133700 -1.174853 1.496424 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T EigKep= 5.44D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Initial guess from the checkpoint file: "/Users/hrzepa/Downloads/Gau-7592.chk" B after Tr= -0.000000 0.000000 -0.000305 Rot= 1.000000 0.000000 -0.000000 -0.000282 Ang= -0.03 deg. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 4823472. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 268. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1253 422. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 268. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 1211 25. Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -235.860046311 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: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 -0.000001754 0.000019480 -0.000041667 2 6 0.000297958 0.000086805 -0.000023985 3 6 0.000173802 0.000028546 -0.000206541 4 6 0.000001745 -0.000019466 -0.000041714 5 6 -0.000298119 -0.000086936 -0.000024116 6 6 -0.000173950 -0.000028618 -0.000206595 7 1 -0.000108580 0.000035220 -0.000096414 8 1 0.000097940 -0.000086339 0.000553376 9 1 -0.000138535 0.000255646 0.000241761 10 1 0.000033643 0.000004808 -0.000038010 11 1 -0.000098086 0.000086517 0.000553613 12 1 0.000255899 -0.000138800 -0.000352521 13 1 0.000385879 0.000263361 -0.000036182 14 1 0.000138688 -0.000255633 0.000241943 15 1 -0.000033650 -0.000004767 -0.000037959 16 1 -0.000385611 -0.000263214 -0.000036132 17 1 -0.000255835 0.000138718 -0.000352373 18 1 0.000108567 -0.000035330 -0.000096487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553613 RMS 0.000201162 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= -0.0001081816 Current lowest Hessian eigenvalue = 0.0000291823 Pt 9 Step number 1 out of a maximum of 40 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.19890 NET REACTION COORDINATE UP TO THIS POINT = 1.78764 # 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 -0.042781 1.367058 0.418464 2 6 0 1.291203 0.793503 -0.083912 3 6 0 1.220746 -0.734384 -0.323186 4 6 0 0.042784 -1.366960 0.418782 5 6 0 -1.291201 -0.793525 -0.083728 6 6 0 -1.220750 0.734309 -0.323347 7 1 0 -0.148604 1.180046 1.493315 8 1 0 1.566036 1.294008 -1.019002 9 1 0 1.102597 -0.938731 -1.394043 10 1 0 0.051032 -2.453550 0.294591 11 1 0 -1.566024 -1.294242 -1.018709 12 1 0 -2.159420 1.208386 -0.022441 13 1 0 -2.081584 -1.029253 0.636142 14 1 0 -1.102618 0.938416 -1.394250 15 1 0 -0.051029 2.453618 0.294014 16 1 0 2.081582 1.029387 0.635910 17 1 0 2.159420 -1.208395 -0.022189 18 1 0 0.148611 -1.179691 1.493588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536509 0.000000 3 C 2.561758 1.548113 0.000000 4 C 2.735357 2.545359 1.529139 0.000000 5 C 2.545362 3.031084 2.524028 1.536509 0.000000 6 C 1.529139 2.524033 2.849203 2.561758 1.548114 7 H 1.096119 2.170278 2.973187 2.771009 2.772647 8 H 2.158689 1.095643 2.172040 3.386484 3.660101 9 H 3.148608 2.180057 1.096563 2.143109 2.732815 10 H 3.823767 3.496376 2.169196 1.093695 2.168040 11 H 3.386481 3.660092 2.926308 2.158687 1.095643 12 H 2.167888 3.476019 3.910285 3.417132 2.182936 13 H 3.153793 3.900847 3.451470 2.161997 1.094754 14 H 2.143111 2.732831 3.056707 3.148617 2.180058 15 H 1.093695 2.168040 3.487364 3.823766 3.496378 16 H 2.161995 1.094753 2.184444 3.153780 3.900840 17 H 3.417136 2.182935 1.093798 2.167890 3.476016 18 H 2.771002 2.772637 2.156024 1.096119 2.170278 6 7 8 9 10 6 C 0.000000 7 H 2.156023 0.000000 8 H 2.926324 3.043800 0.000000 9 H 3.056696 3.793620 2.310964 0.000000 10 H 3.487366 3.831425 4.250289 2.500390 0.000000 11 H 2.172041 3.800190 4.063107 2.718235 2.384035 12 H 1.093799 2.518274 3.857394 4.139101 4.289101 13 H 2.184446 3.058130 4.630570 3.777413 2.587148 14 H 1.096563 3.050666 2.718266 2.895972 3.960874 15 H 2.169195 1.752093 2.384032 3.960861 4.908230 16 H 3.451470 2.394070 1.753439 2.992091 4.046046 17 H 3.910287 3.650805 2.758218 1.752591 2.469020 18 H 2.973179 2.378381 3.800182 3.050665 1.752094 11 12 13 14 15 11 H 0.000000 12 H 2.758227 0.000000 13 H 1.753440 2.333842 0.000000 14 H 2.310961 1.752591 2.992088 0.000000 15 H 4.250284 2.469021 4.046060 2.500383 0.000000 16 H 4.630556 4.295529 4.644347 3.777427 2.587152 17 H 3.857377 4.949062 4.295533 4.139111 4.289104 18 H 3.043802 3.650789 2.394079 3.793621 3.831418 16 17 18 16 H 0.000000 17 H 2.333843 0.000000 18 H 3.058106 2.518284 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3786954 4.1831838 2.5335748 Standard basis: 6-311G(d,p) (5D, 7F) 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.8993763985 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Nuclear repulsion after empirical dispersion term = 255.8879624627 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 18. 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 : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.042781 1.367058 0.418464 2 C 2 1.9255 1.100 1.291203 0.793503 -0.083912 3 C 3 1.9255 1.100 1.220746 -0.734384 -0.323186 4 C 4 1.9255 1.100 0.042784 -1.366960 0.418782 5 C 5 1.9255 1.100 -1.291201 -0.793525 -0.083728 6 C 6 1.9255 1.100 -1.220750 0.734309 -0.323347 7 H 7 1.4430 1.100 -0.148604 1.180046 1.493315 8 H 8 1.4430 1.100 1.566036 1.294008 -1.019002 9 H 9 1.4430 1.100 1.102597 -0.938731 -1.394043 10 H 10 1.4430 1.100 0.051032 -2.453550 0.294591 11 H 11 1.4430 1.100 -1.566024 -1.294242 -1.018709 12 H 12 1.4430 1.100 -2.159420 1.208386 -0.022441 13 H 13 1.4430 1.100 -2.081584 -1.029253 0.636142 14 H 14 1.4430 1.100 -1.102618 0.938416 -1.394250 15 H 15 1.4430 1.100 -0.051029 2.453618 0.294014 16 H 16 1.4430 1.100 2.081582 1.029387 0.635910 17 H 17 1.4430 1.100 2.159420 -1.208395 -0.022189 18 H 18 1.4430 1.100 0.148611 -1.179691 1.493588 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T EigKep= 5.49D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Initial guess from the checkpoint file: "/Users/hrzepa/Downloads/Gau-7592.chk" B after Tr= -0.000000 0.000000 -0.000364 Rot= 1.000000 0.000000 -0.000000 -0.000270 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 4732608. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 867. Iteration 1 A*A^-1 deviation from orthogonality is 1.22D-15 for 1145 471. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 867. Iteration 1 A^-1*A deviation from orthogonality is 1.00D-15 for 225 69. Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -235.860207779 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: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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= 2.0165, EpsInf= 2.0352) 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=288576069. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 4.39D-02 4.09D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.36D-03 6.60D-03. 51 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 4.07D-05 1.35D-03. 51 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 3.63D-07 1.40D-04. 51 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 1.34D-09 5.94D-06. 51 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 6.93D-12 4.10D-07. 32 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 4.77D-14 3.67D-08. 3 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.15D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.67D-16 Solved reduced A of dimension 341 with 57 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: C-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 0.000006967 0.000021852 -0.000041087 2 6 0.000302557 0.000099144 -0.000024271 3 6 0.000164945 0.000039296 -0.000192576 4 6 -0.000007001 -0.000021848 -0.000041109 5 6 -0.000302886 -0.000099379 -0.000024360 6 6 -0.000165091 -0.000039407 -0.000192583 7 1 -0.000103863 0.000042369 -0.000105274 8 1 0.000089486 -0.000097656 0.000561064 9 1 -0.000129742 0.000243119 0.000233142 10 1 0.000030691 0.000008289 -0.000044678 11 1 -0.000089501 0.000097960 0.000561439 12 1 0.000238305 -0.000135831 -0.000328815 13 1 0.000401347 0.000266746 -0.000057831 14 1 0.000129862 -0.000243087 0.000233253 15 1 -0.000030696 -0.000008227 -0.000044666 16 1 -0.000400982 -0.000266615 -0.000057590 17 1 -0.000238257 0.000135747 -0.000328735 18 1 0.000103861 -0.000042473 -0.000105323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561439 RMS 0.000199856 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 40 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.19891 NET REACTION COORDINATE UP TO THIS POINT = 1.98655 # 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 -0.046840 1.368613 0.415276 2 6 0 1.292989 0.793503 -0.071406 3 6 0 1.216203 -0.729207 -0.333886 4 6 0 0.046842 -1.368516 0.415593 5 6 0 -1.292988 -0.793521 -0.071220 6 6 0 -1.216206 0.729129 -0.334046 7 1 0 -0.163346 1.185976 1.489768 8 1 0 1.589857 1.304992 -0.993299 9 1 0 1.081905 -0.916209 -1.405803 10 1 0 0.055364 -2.454474 0.286599 11 1 0 -1.589854 -1.305221 -0.992997 12 1 0 -2.158199 1.209124 -0.054505 13 1 0 -2.070869 -1.011612 0.667172 14 1 0 -1.081919 0.915889 -1.406007 15 1 0 -0.055361 2.454540 0.286027 16 1 0 2.070870 1.011758 0.666937 17 1 0 2.158198 -1.209138 -0.054244 18 1 0 0.163353 -1.185626 1.490041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537125 0.000000 3 C 2.560736 1.547074 0.000000 4 C 2.738732 2.542514 1.528999 0.000000 5 C 2.542517 3.034127 2.523721 1.537125 0.000000 6 C 1.529000 2.523724 2.836081 2.560735 1.547074 7 H 1.096112 2.170763 2.982749 2.779112 2.762460 8 H 2.160303 1.095280 2.170808 3.393158 3.683041 9 H 3.132221 2.179057 1.096363 2.143226 2.726955 10 H 3.826617 3.494172 2.170045 1.093625 2.169067 11 H 3.393157 3.683036 2.939417 2.160302 1.095280 12 H 2.168863 3.476165 3.901508 3.424533 2.181618 13 H 3.134584 3.888378 3.447711 2.162261 1.094479 14 H 2.143227 2.726963 3.022771 3.132225 2.179057 15 H 1.093625 2.169067 3.483878 3.826616 3.494174 16 H 2.162261 1.094479 2.182444 3.134577 3.888374 17 H 3.424535 2.181617 1.093567 2.168864 3.476164 18 H 2.779107 2.762454 2.154883 1.096112 2.170763 6 7 8 9 10 6 C 0.000000 7 H 2.154883 0.000000 8 H 2.939425 3.041958 0.000000 9 H 3.022766 3.788689 2.315580 0.000000 10 H 3.483880 3.840355 4.257510 2.506844 0.000000 11 H 2.170809 3.795407 4.113852 2.731306 2.380103 12 H 1.093567 2.522846 3.865029 4.103818 4.293968 13 H 2.182445 3.024021 4.639476 3.774428 2.597605 14 H 1.096363 3.049957 2.731322 2.835264 3.939248 15 H 2.170044 1.752115 2.380101 3.939240 4.910263 16 H 3.447711 2.387284 1.753209 2.998560 4.027616 17 H 3.901509 3.675611 2.743299 1.752405 2.467579 18 H 2.982745 2.393999 3.795402 3.049956 1.752116 11 12 13 14 15 11 H 0.000000 12 H 2.743303 0.000000 13 H 1.753209 2.336688 0.000000 14 H 2.315578 1.752405 2.998558 0.000000 15 H 4.257508 2.467580 4.027623 2.506840 0.000000 16 H 4.639469 4.294700 4.609558 3.774435 2.597608 17 H 3.865020 4.947653 4.294702 4.103823 4.293969 18 H 3.041959 3.675602 2.387288 3.788689 3.840351 16 17 18 16 H 0.000000 17 H 2.336688 0.000000 18 H 3.024007 2.522851 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3862271 4.1818983 2.5375682 Standard basis: 6-311G(d,p) (5D, 7F) 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.9914589736 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Nuclear repulsion after empirical dispersion term = 255.9800280887 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 18. 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 : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.046840 1.368613 0.415276 2 C 2 1.9255 1.100 1.292989 0.793503 -0.071406 3 C 3 1.9255 1.100 1.216203 -0.729207 -0.333886 4 C 4 1.9255 1.100 0.046842 -1.368516 0.415593 5 C 5 1.9255 1.100 -1.292988 -0.793521 -0.071220 6 C 6 1.9255 1.100 -1.216206 0.729129 -0.334046 7 H 7 1.4430 1.100 -0.163346 1.185976 1.489768 8 H 8 1.4430 1.100 1.589857 1.304992 -0.993299 9 H 9 1.4430 1.100 1.081905 -0.916209 -1.405803 10 H 10 1.4430 1.100 0.055364 -2.454474 0.286599 11 H 11 1.4430 1.100 -1.589854 -1.305221 -0.992997 12 H 12 1.4430 1.100 -2.158199 1.209124 -0.054505 13 H 13 1.4430 1.100 -2.070869 -1.011612 0.667172 14 H 14 1.4430 1.100 -1.081919 0.915889 -1.406007 15 H 15 1.4430 1.100 -0.055361 2.454540 0.286027 16 H 16 1.4430 1.100 2.070870 1.011758 0.666937 17 H 17 1.4430 1.100 2.158198 -1.209138 -0.054244 18 H 18 1.4430 1.100 0.163353 -1.185626 1.490041 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T EigKep= 5.53D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Initial guess from the checkpoint file: "/Users/hrzepa/Downloads/Gau-7592.chk" B after Tr= -0.000000 0.000000 -0.000544 Rot= 1.000000 0.000000 -0.000000 -0.000260 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 4657548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 601. Iteration 1 A*A^-1 deviation from orthogonality is 1.22D-15 for 1229 418. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 601. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 810 763. Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -235.860365438 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: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 -0.000010005 0.000018013 -0.000031735 2 6 0.000167926 0.000053062 0.000044019 3 6 0.000062871 0.000041027 -0.000139646 4 6 0.000009976 -0.000018009 -0.000031722 5 6 -0.000168005 -0.000053085 0.000044024 6 6 -0.000062927 -0.000041041 -0.000139688 7 1 -0.000104985 0.000046613 -0.000066104 8 1 0.000117968 -0.000021387 0.000375526 9 1 -0.000128453 0.000193964 0.000073886 10 1 0.000029067 0.000000796 -0.000057490 11 1 -0.000117984 0.000021521 0.000375646 12 1 0.000126273 -0.000067198 -0.000265895 13 1 0.000236027 0.000189617 0.000067258 14 1 0.000128473 -0.000193984 0.000074000 15 1 -0.000029069 -0.000000799 -0.000057467 16 1 -0.000235929 -0.000189541 0.000067345 17 1 -0.000126204 0.000067107 -0.000265848 18 1 0.000104982 -0.000046675 -0.000066109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375646 RMS 0.000133831 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 40 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.19893 NET REACTION COORDINATE UP TO THIS POINT = 2.18548 # 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 -0.050871 1.370348 0.411919 2 6 0 1.294839 0.793447 -0.058689 3 6 0 1.211673 -0.724036 -0.344531 4 6 0 0.050874 -1.370252 0.412236 5 6 0 -1.294839 -0.793461 -0.058502 6 6 0 -1.211675 0.723956 -0.344691 7 1 0 -0.178254 1.192651 1.486127 8 1 0 1.613896 1.315805 -0.967349 9 1 0 1.061543 -0.893629 -1.417561 10 1 0 0.059586 -2.455511 0.277825 11 1 0 -1.613896 -1.316028 -0.967042 12 1 0 -2.156903 1.209876 -0.086276 13 1 0 -2.060159 -0.993899 0.698442 14 1 0 -1.061553 0.893304 -1.417761 15 1 0 -0.059584 2.455575 0.277255 16 1 0 2.060161 0.994056 0.698207 17 1 0 2.156903 -1.209897 -0.086011 18 1 0 0.178261 -1.192305 1.486401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537928 0.000000 3 C 2.559820 1.546408 0.000000 4 C 2.742488 2.539845 1.528969 0.000000 5 C 2.539846 3.037220 2.523734 1.537928 0.000000 6 C 1.528969 2.523735 2.822995 2.559820 1.546408 7 H 1.096232 2.171595 2.992808 2.788228 2.752687 8 H 2.162593 1.095590 2.170400 3.400176 3.706177 9 H 3.116096 2.178803 1.096673 2.144009 2.722060 10 H 3.829801 3.492108 2.170861 1.093585 2.170251 11 H 3.400176 3.706174 2.953272 2.162592 1.095591 12 H 2.170097 3.476881 3.892816 3.432179 2.181120 13 H 3.115926 3.876063 3.444634 2.163334 1.094922 14 H 2.144010 2.722064 2.989175 3.116098 2.178803 15 H 1.093585 2.170251 3.480322 3.829801 3.492109 16 H 2.163334 1.094922 2.181531 3.115922 3.876061 17 H 3.432180 2.181120 1.093779 2.170097 3.476880 18 H 2.788226 2.752683 2.153957 1.096232 2.171595 6 7 8 9 10 6 C 0.000000 7 H 2.153957 0.000000 8 H 2.953276 3.040808 0.000000 9 H 2.989172 3.784318 2.321505 0.000000 10 H 3.480323 3.850409 4.264876 2.513508 0.000000 11 H 2.170400 3.791118 4.164756 2.745790 2.376690 12 H 1.093779 2.527410 3.873815 4.068839 4.298890 13 H 2.181531 2.990488 4.648470 3.772604 2.608936 14 H 1.096674 3.049982 2.745798 2.775008 3.917464 15 H 2.170861 1.752264 2.376689 3.917460 4.912532 16 H 3.444634 2.381335 1.754068 3.006172 4.009805 17 H 3.892816 3.700920 2.729612 1.752958 2.466307 18 H 2.992805 2.411456 3.791116 3.049982 1.752265 11 12 13 14 15 11 H 0.000000 12 H 2.729614 0.000000 13 H 1.754068 2.341316 0.000000 14 H 2.321504 1.752958 3.006171 0.000000 15 H 4.264874 2.466307 4.009809 2.513506 0.000000 16 H 4.648466 4.294837 4.574822 3.772608 2.608938 17 H 3.873810 4.946132 4.294838 4.068841 4.298890 18 H 3.040808 3.700916 2.381337 3.784318 3.850407 16 17 18 16 H 0.000000 17 H 2.341317 0.000000 18 H 2.990480 2.527413 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3924783 4.1793871 2.5411530 Standard basis: 6-311G(d,p) (5D, 7F) 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 256.0399518956 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Nuclear repulsion after empirical dispersion term = 256.0285049717 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 18. 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 : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.050871 1.370348 0.411919 2 C 2 1.9255 1.100 1.294839 0.793447 -0.058689 3 C 3 1.9255 1.100 1.211673 -0.724036 -0.344531 4 C 4 1.9255 1.100 0.050874 -1.370252 0.412236 5 C 5 1.9255 1.100 -1.294839 -0.793461 -0.058502 6 C 6 1.9255 1.100 -1.211675 0.723956 -0.344691 7 H 7 1.4430 1.100 -0.178254 1.192651 1.486127 8 H 8 1.4430 1.100 1.613896 1.315805 -0.967349 9 H 9 1.4430 1.100 1.061543 -0.893629 -1.417561 10 H 10 1.4430 1.100 0.059586 -2.455511 0.277825 11 H 11 1.4430 1.100 -1.613896 -1.316028 -0.967042 12 H 12 1.4430 1.100 -2.156903 1.209876 -0.086276 13 H 13 1.4430 1.100 -2.060159 -0.993899 0.698442 14 H 14 1.4430 1.100 -1.061553 0.893304 -1.417761 15 H 15 1.4430 1.100 -0.059584 2.455575 0.277255 16 H 16 1.4430 1.100 2.060161 0.994056 0.698207 17 H 17 1.4430 1.100 2.156903 -1.209897 -0.086011 18 H 18 1.4430 1.100 0.178261 -1.192305 1.486401 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T EigKep= 5.56D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Initial guess from the checkpoint file: "/Users/hrzepa/Downloads/Gau-7592.chk" B after Tr= -0.000000 0.000000 -0.000506 Rot= 1.000000 0.000000 -0.000000 -0.000247 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 4687500. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 30. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1158 71. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 30. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 913 124. Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -235.860509012 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: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 0.000017333 0.000025840 -0.000039200 2 6 0.000322066 0.000102601 0.000007473 3 6 0.000159721 0.000046134 -0.000189250 4 6 -0.000017360 -0.000025855 -0.000039168 5 6 -0.000322135 -0.000102622 0.000007487 6 6 -0.000159775 -0.000046144 -0.000189277 7 1 -0.000093081 0.000049117 -0.000114625 8 1 0.000031947 -0.000142672 0.000547161 9 1 -0.000081700 0.000206717 0.000242879 10 1 0.000022278 0.000012201 -0.000058468 11 1 -0.000031937 0.000142845 0.000547235 12 1 0.000245442 -0.000147061 -0.000270695 13 1 0.000387387 0.000234499 -0.000125440 14 1 0.000081701 -0.000206697 0.000242992 15 1 -0.000022282 -0.000012197 -0.000058457 16 1 -0.000387306 -0.000234489 -0.000125324 17 1 -0.000245381 0.000146965 -0.000270690 18 1 0.000093080 -0.000049183 -0.000114633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547235 RMS 0.000193763 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 40 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.19965 NET REACTION COORDINATE UP TO THIS POINT = 2.38513 # 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 -0.054839 1.372407 0.407983 2 6 0 1.296428 0.793005 -0.045894 3 6 0 1.207269 -0.718659 -0.354754 4 6 0 0.054841 -1.372312 0.408300 5 6 0 -1.296428 -0.793015 -0.045705 6 6 0 -1.207271 0.718577 -0.354913 7 1 0 -0.193185 1.200716 1.481881 8 1 0 1.637686 1.325428 -0.940497 9 1 0 1.042394 -0.870829 -1.428251 10 1 0 0.063526 -2.456699 0.267337 11 1 0 -1.637688 -1.325645 -0.940185 12 1 0 -2.155166 1.209598 -0.116991 13 1 0 -2.048426 -0.975445 0.729083 14 1 0 -1.042403 0.870501 -1.428446 15 1 0 -0.063525 2.456761 0.266768 16 1 0 2.048429 0.975611 0.728851 17 1 0 2.155166 -1.209625 -0.116725 18 1 0 0.193193 -1.200373 1.482158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538711 0.000000 3 C 2.558757 1.545467 0.000000 4 C 2.746909 2.537011 1.528922 0.000000 5 C 2.537012 3.039467 2.523794 1.538711 0.000000 6 C 1.528923 2.523795 2.809920 2.558757 1.545467 7 H 1.096301 2.172389 3.003082 2.799030 2.743288 8 H 2.164542 1.095558 2.169481 3.406237 3.727933 9 H 3.099642 2.178024 1.096693 2.144682 2.718009 10 H 3.833516 3.489804 2.171619 1.093545 2.171477 11 H 3.406237 3.727931 2.967312 2.164542 1.095558 12 H 2.171055 3.477371 3.883385 3.438942 2.180131 13 H 3.096757 3.862131 3.440958 2.164287 1.095025 14 H 2.144683 2.718012 2.956225 3.099643 2.178024 15 H 1.093545 2.171478 3.476276 3.833516 3.489805 16 H 2.164287 1.095025 2.179976 3.096754 3.862129 17 H 3.438943 2.180132 1.093716 2.171055 3.477370 18 H 2.799030 2.743287 2.152822 1.096301 2.172389 6 7 8 9 10 6 C 0.000000 7 H 2.152822 0.000000 8 H 2.967316 3.039006 0.000000 9 H 2.956223 3.779791 2.327193 0.000000 10 H 3.476276 3.862345 4.270987 2.519560 0.000000 11 H 2.169480 3.786224 4.213819 2.761866 2.373082 12 H 1.093716 2.530976 3.882951 4.033853 4.302562 13 H 2.179977 2.957076 4.654991 3.770703 2.620623 14 H 1.096693 3.049626 2.761872 2.716360 3.894742 15 H 2.171619 1.752415 2.373083 3.894740 4.915103 16 H 3.440958 2.375408 1.754366 3.012397 3.991690 17 H 3.883385 3.725593 2.715305 1.753039 2.465289 18 H 3.003081 2.431978 3.786224 3.049626 1.752415 11 12 13 14 15 11 H 0.000000 12 H 2.715307 0.000000 13 H 1.754366 2.345559 0.000000 14 H 2.327192 1.753038 3.012396 0.000000 15 H 4.270986 2.465290 3.991693 2.519559 0.000000 16 H 4.654988 4.294230 4.537713 3.770706 2.620625 17 H 3.882948 4.942833 4.294230 4.033855 4.302562 18 H 3.039006 3.725591 2.375409 3.779792 3.862345 16 17 18 16 H 0.000000 17 H 2.345559 0.000000 18 H 2.957073 2.530978 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3988579 4.1779559 2.5449090 Standard basis: 6-311G(d,p) (5D, 7F) 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 256.1100586841 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Nuclear repulsion after empirical dispersion term = 256.0985961234 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 18. 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 : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.054839 1.372407 0.407983 2 C 2 1.9255 1.100 1.296428 0.793005 -0.045894 3 C 3 1.9255 1.100 1.207269 -0.718659 -0.354754 4 C 4 1.9255 1.100 0.054841 -1.372312 0.408300 5 C 5 1.9255 1.100 -1.296428 -0.793015 -0.045705 6 C 6 1.9255 1.100 -1.207271 0.718577 -0.354913 7 H 7 1.4430 1.100 -0.193185 1.200716 1.481881 8 H 8 1.4430 1.100 1.637686 1.325428 -0.940497 9 H 9 1.4430 1.100 1.042394 -0.870829 -1.428251 10 H 10 1.4430 1.100 0.063526 -2.456699 0.267337 11 H 11 1.4430 1.100 -1.637688 -1.325645 -0.940185 12 H 12 1.4430 1.100 -2.155166 1.209598 -0.116991 13 H 13 1.4430 1.100 -2.048426 -0.975445 0.729083 14 H 14 1.4430 1.100 -1.042403 0.870501 -1.428446 15 H 15 1.4430 1.100 -0.063525 2.456761 0.266768 16 H 16 1.4430 1.100 2.048429 0.975611 0.728851 17 H 17 1.4430 1.100 2.155166 -1.209625 -0.116725 18 H 18 1.4430 1.100 0.193193 -1.200373 1.482158 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T EigKep= 5.58D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Initial guess from the checkpoint file: "/Users/hrzepa/Downloads/Gau-7592.chk" B after Tr= -0.000000 0.000000 -0.000536 Rot= 1.000000 0.000000 -0.000000 -0.000245 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 4672512. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 145. Iteration 1 A*A^-1 deviation from orthogonality is 1.43D-15 for 1118 181. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 145. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 900 743. Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -235.860635438 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: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 0.000031470 0.000029814 -0.000033162 2 6 0.000315246 0.000122133 -0.000013702 3 6 0.000157298 0.000040658 -0.000157102 4 6 -0.000031470 -0.000029895 -0.000033138 5 6 -0.000315256 -0.000122154 -0.000013694 6 6 -0.000157286 -0.000040631 -0.000157093 7 1 -0.000071417 0.000049297 -0.000124528 8 1 0.000004589 -0.000157577 0.000529362 9 1 -0.000050019 0.000174039 0.000239097 10 1 0.000015183 0.000024265 -0.000054044 11 1 -0.000004598 0.000157704 0.000529352 12 1 0.000214484 -0.000137604 -0.000218863 13 1 0.000391720 0.000217267 -0.000167108 14 1 0.000050016 -0.000173994 0.000239146 15 1 -0.000015186 -0.000024264 -0.000054032 16 1 -0.000391709 -0.000217288 -0.000167069 17 1 -0.000214481 0.000137552 -0.000218882 18 1 0.000071418 -0.000049324 -0.000124538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529362 RMS 0.000185770 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 40 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.19877 NET REACTION COORDINATE UP TO THIS POINT = 2.58389 # 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 -0.058842 1.374787 0.403318 2 6 0 1.297831 0.792349 -0.033087 3 6 0 1.203275 -0.713183 -0.364599 4 6 0 0.058844 -1.374693 0.403636 5 6 0 -1.297830 -0.792357 -0.032897 6 6 0 -1.203277 0.713099 -0.364757 7 1 0 -0.208084 1.210188 1.476935 8 1 0 1.661821 1.334360 -0.912863 9 1 0 1.025005 -0.848117 -1.438235 10 1 0 0.067288 -2.458026 0.255041 11 1 0 -1.661824 -1.334570 -0.912547 12 1 0 -2.153469 1.208532 -0.146318 13 1 0 -2.035561 -0.956530 0.759698 14 1 0 -1.025015 0.847786 -1.438425 15 1 0 -0.067286 2.458086 0.254473 16 1 0 2.035564 0.956704 0.759467 17 1 0 2.153468 -1.208566 -0.146052 18 1 0 0.208092 -1.209848 1.477214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539559 0.000000 3 C 2.557783 1.544497 0.000000 4 C 2.751998 2.534144 1.528889 0.000000 5 C 2.534145 3.041176 2.524247 1.539559 0.000000 6 C 1.528890 2.524247 2.797458 2.557783 1.544497 7 H 1.096366 2.173139 3.013725 2.811553 2.734470 8 H 2.166714 1.095568 2.168707 3.411990 3.749240 9 H 3.083398 2.177155 1.096667 2.145515 2.715446 10 H 3.837754 3.487434 2.172303 1.093509 2.172765 11 H 3.411989 3.749239 2.982475 2.166713 1.095568 12 H 2.171913 3.478146 3.874063 3.445262 2.179114 13 H 3.077249 3.846893 3.437051 2.165219 1.095174 14 H 2.145516 2.715448 2.924893 3.083399 2.177155 15 H 1.093509 2.172766 3.471962 3.837754 3.487434 16 H 2.165219 1.095174 2.178246 3.077248 3.846892 17 H 3.445262 2.179114 1.093633 2.171912 3.478145 18 H 2.811555 2.734471 2.151590 1.096366 2.173140 6 7 8 9 10 6 C 0.000000 7 H 2.151589 0.000000 8 H 2.982478 3.036955 0.000000 9 H 2.924892 3.775625 2.333400 0.000000 10 H 3.471962 3.876164 4.276532 2.525116 0.000000 11 H 2.168707 3.781372 4.262606 2.780654 2.369650 12 H 1.093633 2.533668 3.893567 4.000194 4.305403 13 H 2.178246 2.923827 4.660072 3.769579 2.632706 14 H 1.096667 3.049267 2.780658 2.660577 3.871608 15 H 2.172303 1.752565 2.369651 3.871607 4.917954 16 H 3.437051 2.369171 1.754707 3.018030 3.973531 17 H 3.874063 3.749851 2.701145 1.753022 2.464584 18 H 3.013726 2.455560 3.781373 3.049268 1.752565 11 12 13 14 15 11 H 0.000000 12 H 2.701146 0.000000 13 H 1.754707 2.349949 0.000000 14 H 2.333399 1.753022 3.018029 0.000000 15 H 4.276532 2.464585 3.973532 2.525117 0.000000 16 H 4.660070 4.293235 4.498281 3.769581 2.632707 17 H 3.893564 4.938832 4.293235 4.000195 4.305404 18 H 3.036956 3.749851 2.369173 3.775627 3.876166 16 17 18 16 H 0.000000 17 H 2.349949 0.000000 18 H 2.923826 2.533669 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4043599 4.1768004 2.5482333 Standard basis: 6-311G(d,p) (5D, 7F) 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 256.1716677608 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Nuclear repulsion after empirical dispersion term = 256.1601917566 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 18. 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 : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.058842 1.374787 0.403318 2 C 2 1.9255 1.100 1.297831 0.792349 -0.033087 3 C 3 1.9255 1.100 1.203275 -0.713183 -0.364599 4 C 4 1.9255 1.100 0.058844 -1.374693 0.403636 5 C 5 1.9255 1.100 -1.297830 -0.792357 -0.032897 6 C 6 1.9255 1.100 -1.203277 0.713099 -0.364757 7 H 7 1.4430 1.100 -0.208084 1.210188 1.476935 8 H 8 1.4430 1.100 1.661821 1.334360 -0.912863 9 H 9 1.4430 1.100 1.025005 -0.848117 -1.438235 10 H 10 1.4430 1.100 0.067288 -2.458026 0.255041 11 H 11 1.4430 1.100 -1.661824 -1.334570 -0.912547 12 H 12 1.4430 1.100 -2.153469 1.208532 -0.146318 13 H 13 1.4430 1.100 -2.035561 -0.956530 0.759698 14 H 14 1.4430 1.100 -1.025015 0.847786 -1.438425 15 H 15 1.4430 1.100 -0.067286 2.458086 0.254473 16 H 16 1.4430 1.100 2.035564 0.956704 0.759467 17 H 17 1.4430 1.100 2.153468 -1.208566 -0.146052 18 H 18 1.4430 1.100 0.208092 -1.209848 1.477214 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T EigKep= 5.58D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Initial guess from the checkpoint file: "/Users/hrzepa/Downloads/Gau-7592.chk" B after Tr= 0.000000 0.000000 -0.000670 Rot= 1.000000 -0.000000 -0.000000 -0.000268 Ang= -0.03 deg. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 4702512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 1.12D-15 for 400 186. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 1102 594. Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -235.860736892 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: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 0.000053457 0.000034920 -0.000024976 2 6 0.000333948 0.000158918 -0.000027198 3 6 0.000144599 0.000044813 -0.000120097 4 6 -0.000053461 -0.000035038 -0.000024967 5 6 -0.000334004 -0.000158977 -0.000027170 6 6 -0.000144589 -0.000044767 -0.000120074 7 1 -0.000047835 0.000050835 -0.000131584 8 1 -0.000048239 -0.000191480 0.000526983 9 1 -0.000017239 0.000128395 0.000216914 10 1 0.000008451 0.000038352 -0.000046619 11 1 0.000048245 0.000191623 0.000526986 12 1 0.000171831 -0.000120057 -0.000153313 13 1 0.000402715 0.000192649 -0.000240178 14 1 0.000017247 -0.000128345 0.000216942 15 1 -0.000008452 -0.000038351 -0.000046597 16 1 -0.000402685 -0.000192694 -0.000240114 17 1 -0.000171827 0.000120024 -0.000153345 18 1 0.000047838 -0.000050818 -0.000131593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526986 RMS 0.000183632 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 40 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.19864 NET REACTION COORDINATE UP TO THIS POINT = 2.78253 # 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 -0.062910 1.377647 0.397871 2 6 0 1.298993 0.791536 -0.020177 3 6 0 1.199794 -0.707619 -0.373907 4 6 0 0.062912 -1.377555 0.398188 5 6 0 -1.298992 -0.791540 -0.019987 6 6 0 -1.199797 0.707533 -0.374062 7 1 0 -0.223021 1.221754 1.471305 8 1 0 1.685989 1.342476 -0.884406 9 1 0 1.009734 -0.825604 -1.447472 10 1 0 0.070881 -2.459577 0.240367 11 1 0 -1.685993 -1.342680 -0.884087 12 1 0 -2.151968 1.206658 -0.173840 13 1 0 -2.021542 -0.937449 0.790141 14 1 0 -1.009744 0.825271 -1.447655 15 1 0 -0.070880 2.459633 0.239801 16 1 0 2.021547 0.937630 0.789914 17 1 0 2.151967 -1.206698 -0.173577 18 1 0 0.223030 -1.221416 1.471585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540477 0.000000 3 C 2.557029 1.543512 0.000000 4 C 2.758074 2.531379 1.528871 0.000000 5 C 2.531379 3.042311 2.525121 1.540477 0.000000 6 C 1.528871 2.525122 2.785802 2.557029 1.543512 7 H 1.096448 2.173967 3.025176 2.826614 2.726723 8 H 2.168898 1.095533 2.167922 3.417309 3.769796 9 H 3.067600 2.176231 1.096624 2.146528 2.714607 10 H 3.842786 3.485093 2.172817 1.093500 2.174095 11 H 3.417308 3.769795 2.998558 2.168897 1.095533 12 H 2.172615 3.479234 3.865073 3.451242 2.178080 13 H 3.057742 3.830399 3.432905 2.166165 1.095297 14 H 2.146528 2.714608 2.895643 3.067601 2.176231 15 H 1.093500 2.174095 3.467381 3.842786 3.485094 16 H 2.166165 1.095297 2.176373 3.057741 3.830398 17 H 3.451242 2.178080 1.093547 2.172615 3.479233 18 H 2.826615 2.726724 2.150324 1.096448 2.173967 6 7 8 9 10 6 C 0.000000 7 H 2.150324 0.000000 8 H 2.998560 3.034513 0.000000 9 H 2.895642 3.772349 2.339858 0.000000 10 H 3.467381 3.892787 4.281273 2.529844 0.000000 11 H 2.167922 3.776835 4.310490 2.802091 2.366108 12 H 1.093547 2.535264 3.905543 3.968449 4.307425 13 H 2.176373 2.891508 4.663471 3.769357 2.645253 14 H 1.096624 3.049010 2.802094 2.608387 3.848039 15 H 2.172817 1.752738 2.366108 3.848038 4.921253 16 H 3.432905 2.362859 1.754949 3.023021 3.955770 17 H 3.865074 3.774067 2.687137 1.752922 2.464137 18 H 3.025177 2.483555 3.776835 3.049010 1.752738 11 12 13 14 15 11 H 0.000000 12 H 2.687137 0.000000 13 H 1.754949 2.354457 0.000000 14 H 2.339857 1.752922 3.023020 0.000000 15 H 4.281273 2.464137 3.955771 2.529844 0.000000 16 H 4.663469 4.291786 4.456735 3.769359 2.645253 17 H 3.905541 4.934384 4.291786 3.968450 4.307425 18 H 3.034513 3.774067 2.362860 3.772350 3.892788 16 17 18 16 H 0.000000 17 H 2.354457 0.000000 18 H 2.891508 2.535265 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4084626 4.1760483 2.5508502 Standard basis: 6-311G(d,p) (5D, 7F) 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 256.2196539161 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Nuclear repulsion after empirical dispersion term = 256.2081676656 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 18. 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 : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.062910 1.377647 0.397871 2 C 2 1.9255 1.100 1.298993 0.791536 -0.020177 3 C 3 1.9255 1.100 1.199794 -0.707619 -0.373907 4 C 4 1.9255 1.100 0.062912 -1.377555 0.398188 5 C 5 1.9255 1.100 -1.298992 -0.791540 -0.019987 6 C 6 1.9255 1.100 -1.199797 0.707533 -0.374062 7 H 7 1.4430 1.100 -0.223021 1.221754 1.471305 8 H 8 1.4430 1.100 1.685989 1.342476 -0.884406 9 H 9 1.4430 1.100 1.009734 -0.825604 -1.447472 10 H 10 1.4430 1.100 0.070881 -2.459577 0.240367 11 H 11 1.4430 1.100 -1.685993 -1.342680 -0.884087 12 H 12 1.4430 1.100 -2.151968 1.206658 -0.173840 13 H 13 1.4430 1.100 -2.021542 -0.937449 0.790141 14 H 14 1.4430 1.100 -1.009744 0.825271 -1.447655 15 H 15 1.4430 1.100 -0.070880 2.459633 0.239801 16 H 16 1.4430 1.100 2.021547 0.937630 0.789914 17 H 17 1.4430 1.100 2.151967 -1.206698 -0.173577 18 H 18 1.4430 1.100 0.223030 -1.221416 1.471585 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T EigKep= 5.59D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Initial guess from the checkpoint file: "/Users/hrzepa/Downloads/Gau-7592.chk" B after Tr= -0.000000 -0.000000 -0.000726 Rot= 1.000000 -0.000000 -0.000000 -0.000311 Ang= -0.04 deg. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 4612800. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 1137. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 1140 403. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1137. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 814 745. Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -235.860808007 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: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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= 2.0165, EpsInf= 2.0352) 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=288576069. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 4.36D-02 3.97D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.33D-03 6.31D-03. 51 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 4.11D-05 1.42D-03. 51 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 3.67D-07 1.36D-04. 51 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 1.38D-09 5.06D-06. 51 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 6.61D-12 3.89D-07. 33 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 4.45D-14 3.74D-08. 3 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.00D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 342 with 57 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: C-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 0.000077221 0.000047383 -0.000006656 2 6 0.000329092 0.000190512 -0.000046857 3 6 0.000124963 0.000051607 -0.000077677 4 6 -0.000077222 -0.000047432 -0.000006667 5 6 -0.000329078 -0.000190528 -0.000046816 6 6 -0.000124949 -0.000051597 -0.000077644 7 1 -0.000015688 0.000048930 -0.000150153 8 1 -0.000097227 -0.000212946 0.000499205 9 1 0.000005888 0.000075442 0.000194746 10 1 -0.000001384 0.000065965 -0.000027700 11 1 0.000097195 0.000213029 0.000499132 12 1 0.000123608 -0.000098662 -0.000078907 13 1 0.000398514 0.000159914 -0.000305997 14 1 -0.000005851 -0.000075396 0.000194746 15 1 0.000001386 -0.000065974 -0.000027671 16 1 -0.000398533 -0.000159989 -0.000305999 17 1 -0.000123627 0.000098660 -0.000078943 18 1 0.000015690 -0.000048917 -0.000150141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499205 RMS 0.000179151 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 40 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.19834 NET REACTION COORDINATE UP TO THIS POINT = 2.98087 # 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 -0.066913 1.381244 0.390973 2 6 0 1.299768 0.790511 -0.007470 3 6 0 1.197321 -0.702128 -0.382297 4 6 0 0.066916 -1.381154 0.391289 5 6 0 -1.299768 -0.790513 -0.007279 6 6 0 -1.197324 0.702040 -0.382449 7 1 0 -0.237435 1.236552 1.464310 8 1 0 1.710632 1.349480 -0.854771 9 1 0 0.998405 -0.804339 -1.455695 10 1 0 0.073973 -2.461357 0.221961 11 1 0 -1.710639 -1.349676 -0.854448 12 1 0 -2.151116 1.203681 -0.197429 13 1 0 -2.005345 -0.918043 0.820291 14 1 0 -0.998415 0.804004 -1.455872 15 1 0 -0.073971 2.461408 0.221397 16 1 0 2.005351 0.918231 0.820065 17 1 0 2.151114 -1.203726 -0.197168 18 1 0 0.237446 -1.236216 1.464591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541278 0.000000 3 C 2.556692 1.542389 0.000000 4 C 2.765638 2.528847 1.528832 0.000000 5 C 2.528847 3.042569 2.526639 1.541278 0.000000 6 C 1.528832 2.526639 2.775971 2.556692 1.542389 7 H 1.096387 2.174415 3.037591 2.845415 2.720867 8 H 2.170842 1.095068 2.166983 3.422109 3.789502 9 H 3.053172 2.175252 1.096448 2.147496 2.716560 10 H 3.848895 3.482795 2.172999 1.093416 2.175186 11 H 3.422110 3.789502 3.016369 2.170842 1.095068 12 H 2.172935 3.480717 3.857242 3.456534 2.176640 13 H 3.037853 3.811577 3.427814 2.166282 1.094977 14 H 2.147496 2.716559 2.870933 3.053171 2.175252 15 H 1.093416 2.175186 3.462454 3.848895 3.482795 16 H 2.166282 1.094977 2.173511 3.037854 3.811577 17 H 3.456534 2.176640 1.093432 2.172935 3.480717 18 H 2.845415 2.720866 2.148861 1.096387 2.174415 6 7 8 9 10 6 C 0.000000 7 H 2.148861 0.000000 8 H 3.016368 3.030817 0.000000 9 H 2.870934 3.770804 2.346766 0.000000 10 H 3.462454 3.913430 4.284914 2.532748 0.000000 11 H 2.166983 3.773002 4.357814 2.828040 2.362061 12 H 1.093432 2.534685 3.920007 3.941429 4.308063 13 H 2.173511 2.860515 4.664330 3.770352 2.657702 14 H 1.096448 3.048548 2.828039 2.563993 3.824621 15 H 2.172999 1.752662 2.362061 3.824622 4.924987 16 H 3.427814 2.355094 1.754397 3.026594 3.938219 17 H 3.857242 3.797451 2.673074 1.752752 2.464107 18 H 3.037591 2.517954 3.773001 3.048548 1.752662 11 12 13 14 15 11 H 0.000000 12 H 2.673074 0.000000 13 H 1.754397 2.357693 0.000000 14 H 2.346766 1.752752 3.026594 0.000000 15 H 4.284914 2.464107 3.938219 2.532748 0.000000 16 H 4.664331 4.288705 4.411075 3.770351 2.657701 17 H 3.920008 4.929989 4.288705 3.941428 4.308063 18 H 3.030817 3.797451 2.355094 3.770803 3.913429 16 17 18 16 H 0.000000 17 H 2.357692 0.000000 18 H 2.860514 2.534685 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4106591 4.1764436 2.5521072 Standard basis: 6-311G(d,p) (5D, 7F) 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 256.2605140605 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Nuclear repulsion after empirical dispersion term = 256.2490226282 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 18. 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 : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.066913 1.381244 0.390973 2 C 2 1.9255 1.100 1.299768 0.790511 -0.007470 3 C 3 1.9255 1.100 1.197321 -0.702128 -0.382297 4 C 4 1.9255 1.100 0.066916 -1.381154 0.391289 5 C 5 1.9255 1.100 -1.299768 -0.790513 -0.007279 6 C 6 1.9255 1.100 -1.197324 0.702040 -0.382449 7 H 7 1.4430 1.100 -0.237435 1.236552 1.464310 8 H 8 1.4430 1.100 1.710632 1.349480 -0.854771 9 H 9 1.4430 1.100 0.998405 -0.804339 -1.455695 10 H 10 1.4430 1.100 0.073973 -2.461357 0.221961 11 H 11 1.4430 1.100 -1.710639 -1.349676 -0.854448 12 H 12 1.4430 1.100 -2.151116 1.203681 -0.197429 13 H 13 1.4430 1.100 -2.005345 -0.918043 0.820291 14 H 14 1.4430 1.100 -0.998415 0.804004 -1.455872 15 H 15 1.4430 1.100 -0.073971 2.461408 0.221397 16 H 16 1.4430 1.100 2.005351 0.918231 0.820065 17 H 17 1.4430 1.100 2.151114 -1.203726 -0.197168 18 H 18 1.4430 1.100 0.237446 -1.236216 1.464591 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T EigKep= 5.58D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Initial guess from the checkpoint file: "/Users/hrzepa/Downloads/Gau-7592.chk" B after Tr= -0.000000 -0.000000 -0.001015 Rot= 1.000000 -0.000000 -0.000000 -0.000348 Ang= -0.04 deg. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 4627692. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 1231 73. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1168 17. Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -235.860847691 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 0.000038874 0.000028138 0.000000701 2 6 0.000172702 0.000098521 -0.000006934 3 6 0.000055312 0.000026789 -0.000034581 4 6 -0.000038887 -0.000028105 0.000000716 5 6 -0.000172724 -0.000098544 -0.000006897 6 6 -0.000055312 -0.000026820 -0.000034578 7 1 -0.000002162 0.000022837 -0.000078411 8 1 -0.000071680 -0.000119478 0.000240987 9 1 0.000009069 0.000027224 0.000092500 10 1 -0.000003477 0.000039480 -0.000012981 11 1 0.000071702 0.000119553 0.000240993 12 1 0.000057804 -0.000043869 -0.000027467 13 1 0.000188257 0.000063486 -0.000173868 14 1 -0.000009078 -0.000027202 0.000092504 15 1 0.000003475 -0.000039474 -0.000012977 16 1 -0.000188228 -0.000063524 -0.000173820 17 1 -0.000057804 0.000043865 -0.000027473 18 1 0.000002158 -0.000022876 -0.000078413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240993 RMS 0.000089828 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 40 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.19766 NET REACTION COORDINATE UP TO THIS POINT = 3.17853 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. 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 0.003375 1.360834 0.430220 2 6 0 1.259268 0.773886 -0.219821 3 6 0 1.267875 -0.778205 -0.194714 4 6 0 -0.003438 -1.360698 0.430637 5 6 0 -1.259205 -0.773906 -0.219700 6 6 0 -1.267928 0.778081 -0.194839 7 1 0 0.014428 1.158253 1.507060 8 1 0 1.307349 1.126322 -1.256480 9 1 0 1.357368 -1.161758 -1.217362 10 1 0 -0.003534 -2.449571 0.324800 11 1 0 -1.307012 -1.126416 -1.256169 12 1 0 -2.143711 1.146226 0.347574 13 1 0 -2.149646 -1.168247 0.278514 14 1 0 -1.357754 1.161402 -1.217364 15 1 0 0.003448 2.449672 0.324012 16 1 0 2.149730 1.168353 0.278635 17 1 0 2.143876 -1.146491 0.347592 18 1 0 -0.014491 -1.157737 1.507404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531121 0.000000 3 C 2.562224 1.552318 0.000000 4 C 2.721541 2.563976 1.531861 0.000000 5 C 2.563907 2.956073 2.527207 1.531082 0.000000 6 C 1.531832 2.527323 2.975285 2.562134 1.552211 7 H 1.095786 2.163211 2.866537 2.739365 2.887400 8 H 2.144831 1.095985 2.180856 3.278688 3.357526 9 H 3.303224 2.179777 1.095870 2.146455 2.827050 10 H 3.811869 3.504562 2.163293 1.094004 2.163571 11 H 3.278327 3.357224 2.806774 2.144646 1.095818 12 H 2.159366 3.469991 3.954292 3.297323 2.188849 13 H 3.324870 3.954860 3.472107 2.160183 1.093896 14 H 2.146387 2.827378 3.420792 3.303190 2.179555 15 H 1.094006 2.163585 3.505288 3.811868 3.504478 16 H 2.160294 1.094069 2.188794 3.324957 3.954939 17 H 3.297764 2.189140 1.094124 2.159569 3.470100 18 H 2.739315 2.887375 2.164650 1.095784 2.163221 6 7 8 9 10 6 C 0.000000 7 H 2.164585 0.000000 8 H 2.807206 3.051199 0.000000 9 H 3.420630 3.822095 2.288961 0.000000 10 H 3.505204 3.796637 4.123818 2.426681 0.000000 11 H 2.180609 3.821172 3.451045 2.664897 2.439110 12 H 1.093955 2.449922 3.805680 4.475865 4.184570 13 H 2.188535 3.406633 4.424033 3.812720 2.499946 14 H 1.095700 3.050472 2.665621 3.573368 4.153469 15 H 2.163289 1.751424 2.439133 4.153475 4.899247 16 H 3.472302 2.463462 1.751557 2.880150 4.210469 17 H 3.954568 3.345258 2.904910 1.751545 2.511952 18 H 2.866379 2.316171 3.821419 3.050633 1.751429 11 12 13 14 15 11 H 0.000000 12 H 2.904644 0.000000 13 H 1.751295 2.315511 0.000000 14 H 2.288709 1.751282 2.879584 0.000000 15 H 4.123430 2.511934 4.210370 2.426592 0.000000 16 H 4.423873 4.294051 4.893295 3.813202 2.500073 17 H 3.805401 4.862093 4.294133 4.476256 4.185018 18 H 3.051054 3.344702 2.463569 3.821926 3.796596 16 17 18 16 H 0.000000 17 H 2.315878 0.000000 18 H 3.406526 2.450272 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3312873 4.2022112 2.5118543 Standard basis: 6-311G(d,p) (5D, 7F) 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.5034013203 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Nuclear repulsion after empirical dispersion term = 255.4920829298 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 18. 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 : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.003375 1.360834 0.430220 2 C 2 1.9255 1.100 1.259268 0.773886 -0.219821 3 C 3 1.9255 1.100 1.267875 -0.778205 -0.194714 4 C 4 1.9255 1.100 -0.003438 -1.360698 0.430637 5 C 5 1.9255 1.100 -1.259205 -0.773906 -0.219700 6 C 6 1.9255 1.100 -1.267928 0.778081 -0.194839 7 H 7 1.4430 1.100 0.014428 1.158253 1.507060 8 H 8 1.4430 1.100 1.307349 1.126322 -1.256480 9 H 9 1.4430 1.100 1.357368 -1.161758 -1.217362 10 H 10 1.4430 1.100 -0.003534 -2.449571 0.324800 11 H 11 1.4430 1.100 -1.307012 -1.126416 -1.256169 12 H 12 1.4430 1.100 -2.143711 1.146226 0.347574 13 H 13 1.4430 1.100 -2.149646 -1.168247 0.278514 14 H 14 1.4430 1.100 -1.357754 1.161402 -1.217364 15 H 15 1.4430 1.100 0.003448 2.449672 0.324012 16 H 16 1.4430 1.100 2.149730 1.168353 0.278635 17 H 17 1.4430 1.100 2.143876 -1.146491 0.347592 18 H 18 1.4430 1.100 -0.014491 -1.157737 1.507404 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T EigKep= 4.98D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Initial guess from the checkpoint file: "/Users/hrzepa/Downloads/Gau-7592.chk" B after Tr= -0.000010 -0.000002 0.005711 Rot= 0.999986 0.000005 0.000002 0.005362 Ang= 0.61 deg. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 4680003. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 770. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 374 153. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 770. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 696 544. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -235.859151547 A.U. after 11 cycles NFock= 11 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: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 0.000025065 0.000060048 -0.000023507 2 6 0.000228566 0.000022385 -0.000143059 3 6 0.000254760 -0.000035157 -0.000108747 4 6 0.000007588 -0.000059474 -0.000026379 5 6 -0.000156347 0.000005919 -0.000105784 6 6 -0.000183367 0.000006439 -0.000068260 7 1 0.000015943 -0.000000727 -0.000061009 8 1 -0.000041437 -0.000161937 0.000330439 9 1 0.000009005 0.000119280 0.000370652 10 1 -0.000007680 0.000003441 0.000001522 11 1 0.000038276 0.000122616 0.000230310 12 1 0.000200670 -0.000126697 -0.000085525 13 1 0.000197360 0.000108018 -0.000166824 14 1 -0.000010986 -0.000078781 0.000272113 15 1 0.000006976 -0.000004656 0.000002030 16 1 -0.000283953 -0.000153150 -0.000219881 17 1 -0.000286441 0.000171193 -0.000138150 18 1 -0.000013998 0.000001240 -0.000059942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370652 RMS 0.000143104 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 40 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.20000 NET REACTION COORDINATE UP TO THIS POINT = 0.20000 # 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 0.007495 1.361179 0.429772 2 6 0 1.255354 0.770635 -0.231715 3 6 0 1.271448 -0.780721 -0.182532 4 6 0 -0.007499 -1.361027 0.430231 5 6 0 -1.255270 -0.770728 -0.231625 6 6 0 -1.271534 0.780631 -0.182617 7 1 0 0.029038 1.159225 1.506598 8 1 0 1.284139 1.107602 -1.274278 9 1 0 1.381169 -1.178680 -1.197657 10 1 0 -0.008418 -2.449819 0.323750 11 1 0 -1.283616 -1.107790 -1.274179 12 1 0 -2.139554 1.135931 0.380934 13 1 0 -2.152451 -1.176518 0.245169 14 1 0 -1.381701 1.178486 -1.197740 15 1 0 0.008412 2.449926 0.322827 16 1 0 2.152401 1.176352 0.245376 17 1 0 2.139625 -1.136093 0.380720 18 1 0 -0.029038 -1.158593 1.506968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530837 0.000000 3 C 2.561295 1.552219 0.000000 4 C 2.722247 2.564557 1.532298 0.000000 5 C 2.564576 2.946020 2.527214 1.530829 0.000000 6 C 1.532309 2.527384 2.984054 2.561263 1.552219 7 H 1.095812 2.162542 2.856595 2.740724 2.897513 8 H 2.144274 1.096044 2.181246 3.266161 3.326236 9 H 3.314572 2.179152 1.095851 2.147479 2.837332 10 H 3.812505 3.503853 2.163392 1.093986 2.163891 11 H 3.265919 3.325896 2.797682 2.144206 1.096054 12 H 2.159384 3.469032 3.952971 3.283731 2.189186 13 H 3.337566 3.953727 3.473135 2.160813 1.094044 14 H 2.147566 2.837888 3.450846 3.314792 2.179174 15 H 1.093987 2.163885 3.505385 3.812499 3.503844 16 H 2.160738 1.094036 2.188451 3.337309 3.953590 17 H 3.284015 2.189206 1.094199 2.159441 3.468972 18 H 2.740608 2.897345 2.165286 1.095814 2.162588 6 7 8 9 10 6 C 0.000000 7 H 2.165241 0.000000 8 H 2.798231 3.051429 0.000000 9 H 3.450512 3.821918 2.289622 0.000000 10 H 3.505378 3.798121 4.108484 2.421038 0.000000 11 H 2.181235 3.820358 3.391361 2.666826 2.445516 12 H 1.094206 2.443451 3.802921 4.499429 4.171643 13 H 2.188481 3.435956 4.397281 3.816834 2.494864 14 H 1.095856 3.050246 2.667881 3.631760 4.167185 15 H 2.163395 1.751471 2.445415 4.166907 4.899773 16 H 3.473198 2.469747 1.751557 2.867633 4.221895 17 H 3.953123 3.315217 2.916340 1.751669 2.518573 18 H 2.856411 2.318545 3.820393 3.050260 1.751484 11 12 13 14 15 11 H 0.000000 12 H 2.916558 0.000000 13 H 1.751575 2.316466 0.000000 14 H 2.289655 1.751675 2.867418 0.000000 15 H 4.108176 2.518674 4.222138 2.420971 0.000000 16 H 4.396882 4.294286 4.905890 3.817390 2.494931 17 H 3.802377 4.844942 4.294406 4.499839 4.171924 18 H 3.051447 3.314675 2.470089 3.821921 3.798026 16 17 18 16 H 0.000000 17 H 2.316437 0.000000 18 H 3.435442 2.443777 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3326934 4.2007885 2.5121882 Standard basis: 6-311G(d,p) (5D, 7F) 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.5015867357 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Nuclear repulsion after empirical dispersion term = 255.4902656452 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 18. 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 : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.007495 1.361179 0.429772 2 C 2 1.9255 1.100 1.255354 0.770635 -0.231715 3 C 3 1.9255 1.100 1.271448 -0.780721 -0.182532 4 C 4 1.9255 1.100 -0.007499 -1.361027 0.430231 5 C 5 1.9255 1.100 -1.255270 -0.770728 -0.231625 6 C 6 1.9255 1.100 -1.271534 0.780631 -0.182617 7 H 7 1.4430 1.100 0.029038 1.159225 1.506598 8 H 8 1.4430 1.100 1.284139 1.107602 -1.274278 9 H 9 1.4430 1.100 1.381169 -1.178680 -1.197657 10 H 10 1.4430 1.100 -0.008418 -2.449819 0.323750 11 H 11 1.4430 1.100 -1.283616 -1.107790 -1.274179 12 H 12 1.4430 1.100 -2.139554 1.135931 0.380934 13 H 13 1.4430 1.100 -2.152451 -1.176518 0.245169 14 H 14 1.4430 1.100 -1.381701 1.178486 -1.197740 15 H 15 1.4430 1.100 0.008412 2.449926 0.322827 16 H 16 1.4430 1.100 2.152401 1.176352 0.245376 17 H 17 1.4430 1.100 2.139625 -1.136093 0.380720 18 H 18 1.4430 1.100 -0.029038 -1.158593 1.506968 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T EigKep= 5.01D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Initial guess from the checkpoint file: "/Users/hrzepa/Downloads/Gau-7592.chk" B after Tr= 0.000009 -0.000004 -0.000053 Rot= 1.000000 0.000000 -0.000001 0.000260 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 4687500. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 408. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 927 139. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 408. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 805 730. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -235.859192405 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 0.000004914 0.000013871 -0.000030597 2 6 0.000219195 0.000010252 -0.000151333 3 6 0.000248668 -0.000038552 -0.000097996 4 6 -0.000006004 -0.000014070 -0.000032167 5 6 -0.000222025 -0.000011220 -0.000155871 6 6 -0.000251786 0.000039732 -0.000096881 7 1 0.000034939 0.000000215 -0.000070269 8 1 -0.000073622 -0.000183357 0.000310740 9 1 0.000030109 0.000108902 0.000410501 10 1 -0.000012389 0.000001533 0.000000754 11 1 0.000070075 0.000183338 0.000315206 12 1 0.000313264 -0.000191552 -0.000121353 13 1 0.000281216 0.000150042 -0.000254328 14 1 -0.000026272 -0.000112101 0.000414023 15 1 0.000012361 -0.000001868 0.000002071 16 1 -0.000275585 -0.000146125 -0.000254875 17 1 -0.000312109 0.000191955 -0.000116669 18 1 -0.000034950 -0.000000996 -0.000070957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414023 RMS 0.000170652 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 40 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.19752 NET REACTION COORDINATE UP TO THIS POINT = 0.39752 # 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 0.011625 1.361441 0.429354 2 6 0 1.251165 0.767157 -0.243641 3 6 0 1.274769 -0.782921 -0.170247 4 6 0 -0.011637 -1.361362 0.429602 5 6 0 -1.251183 -0.767191 -0.243466 6 6 0 -1.274751 0.782884 -0.170425 7 1 0 0.043727 1.160028 1.506038 8 1 0 1.260248 1.088249 -1.291657 9 1 0 1.404969 -1.195035 -1.177233 10 1 0 -0.013353 -2.450041 0.322162 11 1 0 -1.260372 -1.088517 -1.291369 12 1 0 -2.134678 1.124856 0.413438 13 1 0 -2.154622 -1.183588 0.211754 14 1 0 -1.404852 1.194741 -1.177486 15 1 0 0.013336 2.450100 0.321718 16 1 0 2.154662 1.183712 0.211416 17 1 0 2.134682 -1.124754 0.413791 18 1 0 -0.043736 -1.159760 1.506251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530541 0.000000 3 C 2.559950 1.551994 0.000000 4 C 2.722902 2.564861 1.532727 0.000000 5 C 2.564848 2.935297 2.527062 1.530534 0.000000 6 C 1.532719 2.527025 2.991956 2.559938 1.551974 7 H 1.095831 2.161858 2.846129 2.742113 2.907186 8 H 2.143728 1.096139 2.181524 3.252847 3.293728 9 H 3.325372 2.178404 1.095814 2.148570 2.847826 10 H 3.813071 3.502785 2.163565 1.093969 2.164288 11 H 3.252869 3.293794 2.788771 2.143718 1.096100 12 H 2.159361 3.467511 3.950270 3.269380 2.189048 13 H 3.349201 3.951224 3.473785 2.161354 1.093990 14 H 2.148518 2.847686 3.479374 3.325273 2.178345 15 H 1.093969 2.164289 3.505092 3.813070 3.502771 16 H 2.161410 1.094031 2.188042 3.349307 3.951294 17 H 3.269370 2.189097 1.094258 2.159379 3.467553 18 H 2.742120 2.907214 2.165897 1.095832 2.161839 6 7 8 9 10 6 C 0.000000 7 H 2.165907 0.000000 8 H 2.788660 3.051585 0.000000 9 H 3.479472 3.820896 2.290725 0.000000 10 H 3.505078 3.799661 4.092184 2.415546 0.000000 11 H 2.181482 3.818654 3.330441 2.669910 2.451997 12 H 1.094219 2.437305 3.799238 4.521197 4.157913 13 H 2.187978 3.464166 4.368389 3.821008 2.490207 14 H 1.095775 3.049736 2.669669 3.688647 4.179671 15 H 2.163558 1.751521 2.452020 4.179773 4.900214 16 H 3.473808 2.476420 1.751662 2.854615 4.232815 17 H 3.950269 3.284102 2.927554 1.751793 2.525636 18 H 2.846139 2.321436 3.818665 3.049767 1.751518 11 12 13 14 15 11 H 0.000000 12 H 2.927422 0.000000 13 H 1.751599 2.317323 0.000000 14 H 2.290657 1.751733 2.854574 0.000000 15 H 4.092211 2.525599 4.232709 2.415532 0.000000 16 H 4.368507 4.294498 4.916710 3.820904 2.490217 17 H 3.799379 4.825783 4.294463 4.521119 4.157905 18 H 3.051550 3.284166 2.476314 3.820831 3.799666 16 17 18 16 H 0.000000 17 H 2.317406 0.000000 18 H 3.464306 2.437253 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3358379 4.1993393 2.5134506 Standard basis: 6-311G(d,p) (5D, 7F) 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.5253638836 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Nuclear repulsion after empirical dispersion term = 255.5140373605 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 18. 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 : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.011625 1.361441 0.429354 2 C 2 1.9255 1.100 1.251165 0.767157 -0.243641 3 C 3 1.9255 1.100 1.274769 -0.782921 -0.170247 4 C 4 1.9255 1.100 -0.011637 -1.361362 0.429602 5 C 5 1.9255 1.100 -1.251183 -0.767191 -0.243466 6 C 6 1.9255 1.100 -1.274751 0.782884 -0.170425 7 H 7 1.4430 1.100 0.043727 1.160028 1.506038 8 H 8 1.4430 1.100 1.260248 1.088249 -1.291657 9 H 9 1.4430 1.100 1.404969 -1.195035 -1.177233 10 H 10 1.4430 1.100 -0.013353 -2.450041 0.322162 11 H 11 1.4430 1.100 -1.260372 -1.088517 -1.291369 12 H 12 1.4430 1.100 -2.134678 1.124856 0.413438 13 H 13 1.4430 1.100 -2.154622 -1.183588 0.211754 14 H 14 1.4430 1.100 -1.404852 1.194741 -1.177486 15 H 15 1.4430 1.100 0.013336 2.450100 0.321718 16 H 16 1.4430 1.100 2.154662 1.183712 0.211416 17 H 17 1.4430 1.100 2.134682 -1.124754 0.413791 18 H 18 1.4430 1.100 -0.043736 -1.159760 1.506251 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T EigKep= 5.06D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Initial guess from the checkpoint file: "/Users/hrzepa/Downloads/Gau-7592.chk" B after Tr= -0.000001 0.000007 -0.000066 Rot= 1.000000 -0.000007 0.000000 0.000270 Ang= -0.03 deg. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 4702512. Iteration 1 A*A^-1 deviation from unit magnitude is 2.55D-15 for 136. Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-15 for 940 129. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 136. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 918 89. Error on total polarization charges = 0.00554 SCF Done: E(RwB97XD) = -235.859259247 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 0.000015523 0.000013513 -0.000032631 2 6 0.000222865 0.000011435 -0.000171715 3 6 0.000258275 -0.000044500 -0.000088532 4 6 -0.000008210 -0.000013713 -0.000031544 5 6 -0.000206447 -0.000004003 -0.000160234 6 6 -0.000240671 0.000036609 -0.000082363 7 1 0.000049916 0.000002272 -0.000072580 8 1 -0.000093142 -0.000206795 0.000311945 9 1 0.000051648 0.000095989 0.000438351 10 1 -0.000018000 0.000001736 -0.000000969 11 1 0.000094889 0.000199508 0.000289084 12 1 0.000308965 -0.000198757 -0.000078074 13 1 0.000262505 0.000135740 -0.000280252 14 1 -0.000054889 -0.000084871 0.000415773 15 1 0.000017987 -0.000001429 -0.000000868 16 1 -0.000284155 -0.000147404 -0.000290362 17 1 -0.000327365 0.000207303 -0.000092438 18 1 -0.000049693 -0.000002633 -0.000072591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438351 RMS 0.000173724 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 40 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.19769 NET REACTION COORDINATE UP TO THIS POINT = 0.59521 # 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 0.015833 1.361873 0.428515 2 6 0 1.246943 0.763328 -0.255440 3 6 0 1.277819 -0.784950 -0.157977 4 6 0 -0.015819 -1.361755 0.428884 5 6 0 -1.246904 -0.763410 -0.255307 6 6 0 -1.277857 0.784906 -0.158110 7 1 0 0.058493 1.161495 1.505050 8 1 0 1.236992 1.068350 -1.308247 9 1 0 1.428321 -1.210798 -1.156303 10 1 0 -0.018356 -2.450300 0.320353 11 1 0 -1.236745 -1.068617 -1.308113 12 1 0 -2.129142 1.112877 0.446299 13 1 0 -2.156421 -1.190034 0.177826 14 1 0 -1.428568 1.210615 -1.156521 15 1 0 0.018374 2.450386 0.319661 16 1 0 2.156368 1.189938 0.177765 17 1 0 2.129151 -1.112855 0.446305 18 1 0 -0.058480 -1.161049 1.505358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530256 0.000000 3 C 2.558403 1.551650 0.000000 4 C 2.723812 2.564926 1.533170 0.000000 5 C 2.564945 2.924073 2.526690 1.530262 0.000000 6 C 1.533183 2.526768 2.999321 2.558408 1.551673 7 H 1.095855 2.161082 2.835677 2.744166 2.916878 8 H 2.143298 1.096148 2.181630 3.239224 3.260946 9 H 3.335476 2.177527 1.095742 2.149685 2.858107 10 H 3.813860 3.501417 2.163853 1.093945 2.164789 11 H 3.239152 3.260805 2.779625 2.143303 1.096200 12 H 2.159452 3.465916 3.946426 3.254265 2.188847 13 H 3.360619 3.947940 3.474314 2.162104 1.093998 14 H 2.149770 2.858387 3.507692 3.335634 2.177605 15 H 1.093946 2.164784 3.504531 3.813858 3.501429 16 H 2.162019 1.093945 2.187408 3.360446 3.947832 17 H 3.254336 2.188789 1.094278 2.159434 3.465851 18 H 2.744130 2.916808 2.166525 1.095856 2.161113 6 7 8 9 10 6 C 0.000000 7 H 2.166506 0.000000 8 H 2.779859 3.051586 0.000000 9 H 3.507509 3.819293 2.292206 0.000000 10 H 3.504544 3.801904 4.075430 2.410343 0.000000 11 H 2.181684 3.816402 3.268945 2.673170 2.458744 12 H 1.094332 2.430857 3.796218 4.541293 4.143370 13 H 2.187491 3.492428 4.338658 3.825010 2.485942 14 H 1.095795 3.049217 2.673662 3.745004 4.191915 15 H 2.163863 1.751570 2.458686 4.191740 4.900823 16 H 3.474300 2.482655 1.751647 2.841358 4.242769 17 H 3.946456 3.252881 2.938036 1.751887 2.533064 18 H 2.835621 2.325487 3.816391 3.049179 1.751575 11 12 13 14 15 11 H 0.000000 12 H 2.938239 0.000000 13 H 1.751730 2.318668 0.000000 14 H 2.292307 1.751967 2.841366 0.000000 15 H 4.075334 2.533139 4.242936 2.410350 0.000000 16 H 4.338446 4.294607 4.925892 3.825247 2.485937 17 H 3.795945 4.804888 4.294668 4.541468 4.143441 18 H 3.051635 3.252689 2.482849 3.819363 3.801874 16 17 18 16 H 0.000000 17 H 2.318557 0.000000 18 H 3.492162 2.430977 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3400795 4.1973919 2.5151626 Standard basis: 6-311G(d,p) (5D, 7F) 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.5573200677 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Nuclear repulsion after empirical dispersion term = 255.5459861462 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 18. 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 : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.015833 1.361873 0.428515 2 C 2 1.9255 1.100 1.246943 0.763328 -0.255440 3 C 3 1.9255 1.100 1.277819 -0.784950 -0.157977 4 C 4 1.9255 1.100 -0.015819 -1.361755 0.428884 5 C 5 1.9255 1.100 -1.246904 -0.763410 -0.255307 6 C 6 1.9255 1.100 -1.277857 0.784906 -0.158110 7 H 7 1.4430 1.100 0.058493 1.161495 1.505050 8 H 8 1.4430 1.100 1.236992 1.068350 -1.308247 9 H 9 1.4430 1.100 1.428321 -1.210798 -1.156303 10 H 10 1.4430 1.100 -0.018356 -2.450300 0.320353 11 H 11 1.4430 1.100 -1.236745 -1.068617 -1.308113 12 H 12 1.4430 1.100 -2.129142 1.112877 0.446299 13 H 13 1.4430 1.100 -2.156421 -1.190034 0.177826 14 H 14 1.4430 1.100 -1.428568 1.210615 -1.156521 15 H 15 1.4430 1.100 0.018374 2.450386 0.319661 16 H 16 1.4430 1.100 2.156368 1.189938 0.177765 17 H 17 1.4430 1.100 2.129151 -1.112855 0.446305 18 H 18 1.4430 1.100 -0.058480 -1.161049 1.505358 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T EigKep= 5.11D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Initial guess from the checkpoint file: "/Users/hrzepa/Downloads/Gau-7592.chk" B after Tr= 0.000005 -0.000003 -0.000120 Rot= 1.000000 0.000004 -0.000000 0.000290 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 4657548. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1152. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 1112 614. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1152. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1032 857. Error on total polarization charges = 0.00554 SCF Done: E(RwB97XD) = -235.859349588 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 0.000006200 0.000014194 -0.000032870 2 6 0.000194500 -0.000006192 -0.000166477 3 6 0.000249153 -0.000046813 -0.000069412 4 6 -0.000015760 -0.000013922 -0.000034571 5 6 -0.000216664 -0.000003696 -0.000181845 6 6 -0.000273409 0.000057779 -0.000077438 7 1 0.000064151 0.000005472 -0.000074357 8 1 -0.000116785 -0.000216090 0.000263338 9 1 0.000073654 0.000074484 0.000442131 10 1 -0.000023570 0.000001557 -0.000005061 11 1 0.000113608 0.000225354 0.000293821 12 1 0.000348756 -0.000223470 -0.000076661 13 1 0.000276975 0.000142705 -0.000314918 14 1 -0.000067984 -0.000089610 0.000472378 15 1 0.000023607 -0.000001994 -0.000004806 16 1 -0.000247948 -0.000127143 -0.000302552 17 1 -0.000324007 0.000212732 -0.000056194 18 1 -0.000064478 -0.000005347 -0.000074507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472378 RMS 0.000179533 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 40 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.19816 NET REACTION COORDINATE UP TO THIS POINT = 0.79337 # 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 0.020054 1.362366 0.427664 2 6 0 1.242507 0.759281 -0.267206 3 6 0 1.280724 -0.786742 -0.145568 4 6 0 -0.020070 -1.362320 0.427813 5 6 0 -1.242574 -0.759295 -0.266998 6 6 0 -1.280660 0.786732 -0.145784 7 1 0 0.073307 1.163111 1.503969 8 1 0 1.213212 1.047832 -1.324440 9 1 0 1.452003 -1.226093 -1.134676 10 1 0 -0.023451 -2.450670 0.317659 11 1 0 -1.213633 -1.048142 -1.324077 12 1 0 -2.123020 1.100351 0.478382 13 1 0 -2.157682 -1.195376 0.144165 14 1 0 -1.451583 1.225757 -1.135005 15 1 0 0.023430 2.450706 0.317425 16 1 0 2.157765 1.195616 0.143579 17 1 0 2.122991 -1.100117 0.478993 18 1 0 -0.073321 -1.162995 1.504104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530016 0.000000 3 C 2.556668 1.551272 0.000000 4 C 2.724982 2.564828 1.533663 0.000000 5 C 2.564806 2.912336 2.526367 1.530005 0.000000 6 C 1.533641 2.526237 3.006078 2.556662 1.551239 7 H 1.095888 2.160363 2.825023 2.746750 2.926347 8 H 2.142995 1.096296 2.181733 3.224935 3.227193 9 H 3.345372 2.176719 1.095765 2.151030 2.869061 10 H 3.814871 3.499786 2.164280 1.093915 2.165371 11 H 3.225079 3.227442 2.771106 2.142992 1.096215 12 H 2.159627 3.463958 3.941562 3.238782 2.188392 13 H 3.371195 3.943501 3.474703 2.162801 1.093913 14 H 2.150887 2.868588 3.534776 3.345112 2.176592 15 H 1.093914 2.165378 3.503744 3.814872 3.499775 16 H 2.162942 1.093997 2.186905 3.371468 3.943673 17 H 3.238642 2.188475 1.094393 2.159649 3.464057 18 H 2.746797 2.926446 2.167123 1.095887 2.160307 6 7 8 9 10 6 C 0.000000 7 H 2.167158 0.000000 8 H 2.770704 3.051650 0.000000 9 H 3.535084 3.817270 2.294290 0.000000 10 H 3.503730 3.804748 4.057751 2.405376 0.000000 11 H 2.181657 3.813620 3.206662 2.678275 2.465546 12 H 1.094308 2.424792 3.792541 4.560164 4.128411 13 H 2.186776 3.519778 4.307170 3.829648 2.482096 14 H 1.095681 3.048508 2.677438 3.800314 4.203084 15 H 2.164261 1.751650 2.465635 4.203365 4.901601 16 H 3.474721 2.489313 1.751885 2.827846 4.252459 17 H 3.941495 3.220866 2.948517 1.752149 2.541110 18 H 2.825107 2.330723 3.813605 3.048566 1.751640 11 12 13 14 15 11 H 0.000000 12 H 2.948197 0.000000 13 H 1.751754 2.320187 0.000000 14 H 2.294120 1.752020 2.827851 0.000000 15 H 4.057929 2.540986 4.252198 2.405352 0.000000 16 H 4.307527 4.294914 4.933551 3.829240 2.482108 17 H 3.792997 4.782329 4.294805 4.559853 4.128269 18 H 3.051575 3.221197 2.488984 3.817151 3.804787 16 17 18 16 H 0.000000 17 H 2.320366 0.000000 18 H 3.520201 2.424581 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3452241 4.1951982 2.5173802 Standard basis: 6-311G(d,p) (5D, 7F) 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.5986285992 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Nuclear repulsion after empirical dispersion term = 255.5872851499 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 18. 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 : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.020054 1.362366 0.427664 2 C 2 1.9255 1.100 1.242507 0.759281 -0.267206 3 C 3 1.9255 1.100 1.280724 -0.786742 -0.145568 4 C 4 1.9255 1.100 -0.020070 -1.362320 0.427813 5 C 5 1.9255 1.100 -1.242574 -0.759295 -0.266998 6 C 6 1.9255 1.100 -1.280660 0.786732 -0.145784 7 H 7 1.4430 1.100 0.073307 1.163111 1.503969 8 H 8 1.4430 1.100 1.213212 1.047832 -1.324440 9 H 9 1.4430 1.100 1.452003 -1.226093 -1.134676 10 H 10 1.4430 1.100 -0.023451 -2.450670 0.317659 11 H 11 1.4430 1.100 -1.213633 -1.048142 -1.324077 12 H 12 1.4430 1.100 -2.123020 1.100351 0.478382 13 H 13 1.4430 1.100 -2.157682 -1.195376 0.144165 14 H 14 1.4430 1.100 -1.451583 1.225757 -1.135005 15 H 15 1.4430 1.100 0.023430 2.450706 0.317425 16 H 16 1.4430 1.100 2.157765 1.195616 0.143579 17 H 17 1.4430 1.100 2.122991 -1.100117 0.478993 18 H 18 1.4430 1.100 -0.073321 -1.162995 1.504104 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T EigKep= 5.18D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Initial guess from the checkpoint file: "/Users/hrzepa/Downloads/Gau-7592.chk" B after Tr= -0.000007 0.000006 -0.000127 Rot= 1.000000 -0.000008 0.000001 0.000306 Ang= -0.04 deg. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 4627692. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 1018 922. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1136 951. Error on total polarization charges = 0.00554 SCF Done: E(RwB97XD) = -235.859461206 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: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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= 2.0165, EpsInf= 2.0352) 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=288576069. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 4.39D-02 4.33D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.39D-03 6.86D-03. 51 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 4.08D-05 1.38D-03. 51 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 3.65D-07 1.49D-04. 51 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 1.35D-09 6.17D-06. 51 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 7.29D-12 3.88D-07. 29 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 5.16D-14 3.48D-08. 3 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.51D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 338 with 57 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: C-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 0.000021329 0.000013672 -0.000036912 2 6 0.000219774 0.000005625 -0.000199388 3 6 0.000280575 -0.000061342 -0.000068029 4 6 -0.000006199 -0.000014389 -0.000033430 5 6 -0.000185894 0.000009743 -0.000173925 6 6 -0.000241856 0.000043450 -0.000057844 7 1 0.000077201 0.000009190 -0.000078522 8 1 -0.000128278 -0.000245089 0.000298088 9 1 0.000084279 0.000081580 0.000495134 10 1 -0.000027960 0.000002359 -0.000009440 11 1 0.000134498 0.000232177 0.000250976 12 1 0.000324786 -0.000221285 -0.000023761 13 1 0.000240800 0.000123383 -0.000323801 14 1 -0.000094751 -0.000056342 0.000447704 15 1 0.000027888 -0.000001437 -0.000009555 16 1 -0.000286785 -0.000148488 -0.000341518 17 1 -0.000362744 0.000237071 -0.000057511 18 1 -0.000076662 -0.000009878 -0.000078266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495134 RMS 0.000185104 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 40 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.19843 NET REACTION COORDINATE UP TO THIS POINT = 0.99180 # 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 0.024323 1.363074 0.426191 2 6 0 1.238074 0.754842 -0.278731 3 6 0 1.283269 -0.788183 -0.133267 4 6 0 -0.024316 -1.362997 0.426450 5 6 0 -1.238093 -0.754893 -0.278546 6 6 0 -1.283251 0.788174 -0.133457 7 1 0 0.088001 1.165535 1.502231 8 1 0 1.190262 1.026672 -1.339425 9 1 0 1.475406 -1.240428 -1.112279 10 1 0 -0.028496 -2.451103 0.314364 11 1 0 -1.190369 -1.026984 -1.339182 12 1 0 -2.115774 1.086542 0.510696 13 1 0 -2.158469 -1.199721 0.110248 14 1 0 -1.475299 1.240195 -1.112598 15 1 0 0.028507 2.451163 0.313945 16 1 0 2.158465 1.199780 0.109885 17 1 0 2.115755 -1.086362 0.511014 18 1 0 -0.087994 -1.165305 1.502461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529723 0.000000 3 C 2.554573 1.550526 0.000000 4 C 2.726505 2.564401 1.534104 0.000000 5 C 2.564397 2.900121 2.525763 1.529727 0.000000 6 C 1.534101 2.525726 3.011964 2.554594 1.550531 7 H 1.095873 2.159435 2.814344 2.750162 2.935598 8 H 2.142424 1.096015 2.181093 3.209990 3.193172 9 H 3.354215 2.175370 1.095403 2.152180 2.879919 10 H 3.816181 3.497720 2.164810 1.093872 2.166055 11 H 3.210046 3.193243 2.762272 2.142438 1.096020 12 H 2.159544 3.461433 3.934817 3.222039 2.187262 13 H 3.381171 3.938036 3.474799 2.163620 1.093675 14 H 2.152170 2.879808 3.561335 3.354195 2.175382 15 H 1.093871 2.166061 3.502541 3.816185 3.497730 16 H 2.163625 1.093668 2.185655 3.381209 3.938049 17 H 3.221958 2.187248 1.094094 2.159533 3.461440 18 H 2.750212 2.935654 2.167531 1.095872 2.159433 6 7 8 9 10 6 C 0.000000 7 H 2.167534 0.000000 8 H 2.762156 3.051110 0.000000 9 H 3.561391 3.814343 2.296225 0.000000 10 H 3.502552 3.808499 4.039221 2.400576 0.000000 11 H 2.181101 3.809855 3.144028 2.683915 2.472303 12 H 1.094099 2.417851 3.788985 4.576617 4.112203 13 H 2.185663 3.546643 4.274620 3.834225 2.478792 14 H 1.095410 3.047426 2.683702 3.854887 4.213685 15 H 2.164811 1.751686 2.472343 4.213725 4.902597 16 H 3.474772 2.495320 1.751537 2.813338 4.260699 17 H 3.934776 3.188312 2.957292 1.751817 2.549314 18 H 2.814417 2.337474 3.809858 3.047414 1.751682 11 12 13 14 15 11 H 0.000000 12 H 2.957265 0.000000 13 H 1.751543 2.321460 0.000000 14 H 2.296220 1.751828 2.813407 0.000000 15 H 4.039306 2.549283 4.260670 2.400604 0.000000 16 H 4.274688 4.294484 4.938980 3.834102 2.478774 17 H 3.789091 4.756821 4.294468 4.576532 4.112119 18 H 3.051114 3.188464 2.495257 3.814390 3.808540 16 17 18 16 H 0.000000 17 H 2.321459 0.000000 18 H 3.546755 2.417790 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3517923 4.1934676 2.5202474 Standard basis: 6-311G(d,p) (5D, 7F) 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.6704894157 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Nuclear repulsion after empirical dispersion term = 255.6591342200 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 18. 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 : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.024323 1.363074 0.426191 2 C 2 1.9255 1.100 1.238074 0.754842 -0.278731 3 C 3 1.9255 1.100 1.283269 -0.788183 -0.133267 4 C 4 1.9255 1.100 -0.024316 -1.362997 0.426450 5 C 5 1.9255 1.100 -1.238093 -0.754893 -0.278546 6 C 6 1.9255 1.100 -1.283251 0.788174 -0.133457 7 H 7 1.4430 1.100 0.088001 1.165535 1.502231 8 H 8 1.4430 1.100 1.190262 1.026672 -1.339425 9 H 9 1.4430 1.100 1.475406 -1.240428 -1.112279 10 H 10 1.4430 1.100 -0.028496 -2.451103 0.314364 11 H 11 1.4430 1.100 -1.190369 -1.026984 -1.339182 12 H 12 1.4430 1.100 -2.115774 1.086542 0.510696 13 H 13 1.4430 1.100 -2.158469 -1.199721 0.110248 14 H 14 1.4430 1.100 -1.475299 1.240195 -1.112598 15 H 15 1.4430 1.100 0.028507 2.451163 0.313945 16 H 16 1.4430 1.100 2.158465 1.199780 0.109885 17 H 17 1.4430 1.100 2.115755 -1.086362 0.511014 18 H 18 1.4430 1.100 -0.087994 -1.165305 1.502461 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T EigKep= 5.24D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Initial guess from the checkpoint file: "/Users/hrzepa/Downloads/Gau-7592.chk" B after Tr= 0.000005 -0.000001 -0.000252 Rot= 1.000000 0.000004 -0.000000 0.000315 Ang= 0.04 deg. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 4717548. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 1.34D-15 for 966 266. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 1114 581. Error on total polarization charges = 0.00554 SCF Done: E(RwB97XD) = -235.859592880 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: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 0.000019028 0.000009527 -0.000019641 2 6 0.000080359 -0.000020924 -0.000138767 3 6 0.000149891 -0.000035270 0.000024632 4 6 -0.000020072 -0.000009352 -0.000019789 5 6 -0.000082644 0.000019818 -0.000141028 6 6 -0.000153171 0.000036581 0.000024582 7 1 0.000097097 0.000016961 -0.000044420 8 1 -0.000146162 -0.000192724 0.000072731 9 1 0.000122262 -0.000012479 0.000323150 10 1 -0.000033042 -0.000000437 -0.000020023 11 1 0.000146470 0.000193563 0.000075644 12 1 0.000199492 -0.000162961 0.000086917 13 1 0.000133707 0.000053344 -0.000288336 14 1 -0.000122057 0.000010566 0.000326991 15 1 0.000033002 0.000000378 -0.000020726 16 1 -0.000130331 -0.000051926 -0.000286487 17 1 -0.000196703 0.000161616 0.000088823 18 1 -0.000097128 -0.000016282 -0.000044255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326991 RMS 0.000125697 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 40 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.19865 NET REACTION COORDINATE UP TO THIS POINT = 1.19045 # 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 0.028582 1.363827 0.424806 2 6 0 1.233540 0.750402 -0.290316 3 6 0 1.285855 -0.789613 -0.120779 4 6 0 -0.028578 -1.363745 0.425076 5 6 0 -1.233551 -0.750460 -0.290144 6 6 0 -1.285846 0.789597 -0.120954 7 1 0 0.102924 1.168188 1.500602 8 1 0 1.167030 1.005362 -1.354575 9 1 0 1.498855 -1.254787 -1.089694 10 1 0 -0.033545 -2.451582 0.310800 11 1 0 -1.167091 -1.005664 -1.354349 12 1 0 -2.108621 1.072695 0.542951 13 1 0 -2.159132 -1.204060 0.076241 14 1 0 -1.498794 1.254556 -1.089986 15 1 0 0.033551 2.451644 0.310334 16 1 0 2.159131 1.204094 0.075925 17 1 0 2.108608 -1.072540 0.543225 18 1 0 -0.102918 -1.167914 1.500837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529580 0.000000 3 C 2.552588 1.550202 0.000000 4 C 2.728170 2.564048 1.534704 0.000000 5 C 2.564048 2.887754 2.525396 1.529581 0.000000 6 C 1.534703 2.525376 3.017872 2.552597 1.550205 7 H 1.095965 2.158755 2.803781 2.754039 2.945191 8 H 2.142605 1.096392 2.181354 3.195199 3.158909 9 H 3.363414 2.174898 1.095697 2.153938 2.891308 10 H 3.817617 3.495647 2.165460 1.093834 2.166786 11 H 3.195233 3.158950 2.754146 2.142612 1.096393 12 H 2.160174 3.459515 3.928256 3.205731 2.187165 13 H 3.391406 3.932494 3.475417 2.164820 1.093934 14 H 2.153929 2.891244 3.587793 3.363398 2.174901 15 H 1.093834 2.166789 3.501409 3.817619 3.495653 16 H 2.164827 1.093932 2.185446 3.391427 3.932503 17 H 3.205685 2.187157 1.094473 2.160167 3.459518 18 H 2.754060 2.945214 2.168280 1.095964 2.158752 6 7 8 9 10 6 C 0.000000 7 H 2.168284 0.000000 8 H 2.754083 3.051372 0.000000 9 H 3.587829 3.811701 2.299683 0.000000 10 H 3.501415 3.812740 4.020611 2.396237 0.000000 11 H 2.181359 3.806483 3.080964 2.690608 2.479582 12 H 1.094474 2.411876 3.786163 4.593102 4.096384 13 H 2.185448 3.573970 4.241713 3.839641 2.475772 14 H 1.095699 3.046983 2.690487 3.909310 4.224289 15 H 2.165460 1.751802 2.479602 4.224313 4.903685 16 H 3.475404 2.501796 1.752167 2.800131 4.269305 17 H 3.928232 3.155979 2.967472 1.752552 2.558241 18 H 2.803814 2.345153 3.806477 3.046977 1.751800 11 12 13 14 15 11 H 0.000000 12 H 2.967457 0.000000 13 H 1.752169 2.324647 0.000000 14 H 2.299676 1.752555 2.800166 0.000000 15 H 4.020657 2.558225 4.269289 2.396246 0.000000 16 H 4.241753 4.295240 4.944351 3.839572 2.475766 17 H 3.786221 4.731496 4.295227 4.593050 4.096336 18 H 3.051373 3.156060 2.501758 3.811718 3.812757 16 17 18 16 H 0.000000 17 H 2.324648 0.000000 18 H 3.574026 2.411839 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3576481 4.1902127 2.5229770 Standard basis: 6-311G(d,p) (5D, 7F) 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.7025133038 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Nuclear repulsion after empirical dispersion term = 255.6911454610 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 18. 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 : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.028582 1.363827 0.424806 2 C 2 1.9255 1.100 1.233540 0.750402 -0.290316 3 C 3 1.9255 1.100 1.285855 -0.789613 -0.120779 4 C 4 1.9255 1.100 -0.028578 -1.363745 0.425076 5 C 5 1.9255 1.100 -1.233551 -0.750460 -0.290144 6 C 6 1.9255 1.100 -1.285846 0.789597 -0.120954 7 H 7 1.4430 1.100 0.102924 1.168188 1.500602 8 H 8 1.4430 1.100 1.167030 1.005362 -1.354575 9 H 9 1.4430 1.100 1.498855 -1.254787 -1.089694 10 H 10 1.4430 1.100 -0.033545 -2.451582 0.310800 11 H 11 1.4430 1.100 -1.167091 -1.005664 -1.354349 12 H 12 1.4430 1.100 -2.108621 1.072695 0.542951 13 H 13 1.4430 1.100 -2.159132 -1.204060 0.076241 14 H 14 1.4430 1.100 -1.498794 1.254556 -1.089986 15 H 15 1.4430 1.100 0.033551 2.451644 0.310334 16 H 16 1.4430 1.100 2.159131 1.204094 0.075925 17 H 17 1.4430 1.100 2.108608 -1.072540 0.543225 18 H 18 1.4430 1.100 -0.102918 -1.167914 1.500837 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T EigKep= 5.32D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Initial guess from the checkpoint file: "/Users/hrzepa/Downloads/Gau-7592.chk" B after Tr= -0.000001 -0.000001 -0.000187 Rot= 1.000000 0.000000 0.000000 0.000310 Ang= 0.04 deg. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 4793088. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 323. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 222 35. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 323. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 1134 191. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -235.859736939 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: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 0.000012724 0.000015531 -0.000038863 2 6 0.000185737 -0.000015504 -0.000216108 3 6 0.000285527 -0.000061655 -0.000020972 4 6 -0.000013041 -0.000015460 -0.000038851 5 6 -0.000186416 0.000015189 -0.000216612 6 6 -0.000286275 0.000061899 -0.000021416 7 1 0.000105829 0.000021240 -0.000086377 8 1 -0.000141237 -0.000256744 0.000252501 9 1 0.000095877 0.000073991 0.000520596 10 1 -0.000034971 0.000001326 -0.000023886 11 1 0.000141446 0.000257222 0.000253459 12 1 0.000351489 -0.000243483 -0.000023871 13 1 0.000280242 0.000144158 -0.000364096 14 1 -0.000096109 -0.000074307 0.000521726 15 1 0.000034950 -0.000001411 -0.000024142 16 1 -0.000279387 -0.000143849 -0.000363359 17 1 -0.000350522 0.000242867 -0.000023526 18 1 -0.000105863 -0.000021010 -0.000086203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521726 RMS 0.000196361 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 40 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.19962 NET REACTION COORDINATE UP TO THIS POINT = 1.39007 # 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 0.032780 1.364765 0.423015 2 6 0 1.228868 0.745680 -0.301687 3 6 0 1.288200 -0.790617 -0.108258 4 6 0 -0.032777 -1.364680 0.423292 5 6 0 -1.228874 -0.745742 -0.301521 6 6 0 -1.288194 0.790599 -0.108430 7 1 0 0.117864 1.171549 1.498503 8 1 0 1.144295 0.983511 -1.368691 9 1 0 1.522126 -1.268092 -1.066279 10 1 0 -0.038451 -2.452172 0.306223 11 1 0 -1.144332 -0.983810 -1.368476 12 1 0 -2.100653 1.057795 0.574637 13 1 0 -2.159027 -1.207245 0.042582 14 1 0 -1.522091 1.267867 -1.066562 15 1 0 0.038455 2.452234 0.305734 16 1 0 2.159026 1.207265 0.042290 17 1 0 2.100645 -1.057651 0.574886 18 1 0 -0.117860 -1.171256 1.498743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529407 0.000000 3 C 2.550294 1.549562 0.000000 4 C 2.730232 2.563389 1.535277 0.000000 5 C 2.563389 2.874862 2.524881 1.529407 0.000000 6 C 1.535276 2.524869 3.022920 2.550300 1.549563 7 H 1.096014 2.157864 2.793110 2.758846 2.954623 8 H 2.142669 1.096456 2.181039 3.179734 3.124275 9 H 3.371659 2.173909 1.095677 2.155429 2.902706 10 H 3.819388 3.493123 2.166232 1.093790 2.167571 11 H 3.179754 3.124300 2.746394 2.142673 1.096456 12 H 2.160730 3.457032 3.920114 3.188636 2.186412 13 H 3.400586 3.925591 3.475586 2.165794 1.093882 14 H 2.155424 2.902669 3.612954 3.371651 2.173910 15 H 1.093790 2.167573 3.499905 3.819389 3.493126 16 H 2.165798 1.093881 2.184613 3.400598 3.925596 17 H 3.188610 2.186407 1.094560 2.160726 3.457033 18 H 2.758856 2.954635 2.168950 1.096014 2.157861 6 7 8 9 10 6 C 0.000000 7 H 2.168952 0.000000 8 H 2.746356 3.051183 0.000000 9 H 3.612974 3.808137 2.303025 0.000000 10 H 3.499908 3.818026 4.001018 2.391904 0.000000 11 H 2.181041 3.802404 3.017973 2.698543 2.486700 12 H 1.094561 2.405886 3.783085 4.607264 4.079778 13 H 2.184614 3.600361 4.207498 3.845017 2.473093 14 H 1.095678 3.046028 2.698472 3.962114 4.233724 15 H 2.166232 1.751901 2.486710 4.233737 4.905009 16 H 3.475579 2.507623 1.752317 2.786029 4.276686 17 H 3.920100 3.123111 2.976314 1.752824 2.567606 18 H 2.793128 2.354634 3.802399 3.046025 1.751900 11 12 13 14 15 11 H 0.000000 12 H 2.976305 0.000000 13 H 1.752317 2.327423 0.000000 14 H 2.303020 1.752826 2.786049 0.000000 15 H 4.001045 2.567597 4.276677 2.391908 0.000000 16 H 4.207522 4.295416 4.947266 3.844977 2.473090 17 H 3.783118 4.703830 4.295408 4.607234 4.079751 18 H 3.051184 3.123157 2.507600 3.808146 3.818035 16 17 18 16 H 0.000000 17 H 2.327426 0.000000 18 H 3.600393 2.405864 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3646226 4.1877107 2.5263494 Standard basis: 6-311G(d,p) (5D, 7F) 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.7652593803 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Nuclear repulsion after empirical dispersion term = 255.7538769076 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 18. 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 : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.032780 1.364765 0.423015 2 C 2 1.9255 1.100 1.228868 0.745680 -0.301687 3 C 3 1.9255 1.100 1.288200 -0.790617 -0.108258 4 C 4 1.9255 1.100 -0.032777 -1.364680 0.423292 5 C 5 1.9255 1.100 -1.228874 -0.745742 -0.301521 6 C 6 1.9255 1.100 -1.288194 0.790599 -0.108430 7 H 7 1.4430 1.100 0.117864 1.171549 1.498503 8 H 8 1.4430 1.100 1.144295 0.983511 -1.368691 9 H 9 1.4430 1.100 1.522126 -1.268092 -1.066279 10 H 10 1.4430 1.100 -0.038451 -2.452172 0.306223 11 H 11 1.4430 1.100 -1.144332 -0.983810 -1.368476 12 H 12 1.4430 1.100 -2.100653 1.057795 0.574637 13 H 13 1.4430 1.100 -2.159027 -1.207245 0.042582 14 H 14 1.4430 1.100 -1.522091 1.267867 -1.066562 15 H 15 1.4430 1.100 0.038455 2.452234 0.305734 16 H 16 1.4430 1.100 2.159026 1.207265 0.042290 17 H 17 1.4430 1.100 2.100645 -1.057651 0.574886 18 H 18 1.4430 1.100 -0.117860 -1.171256 1.498743 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T EigKep= 5.39D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Initial guess from the checkpoint file: "/Users/hrzepa/Downloads/Gau-7592.chk" B after Tr= -0.000000 -0.000001 -0.000252 Rot= 1.000000 0.000000 0.000000 0.000298 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 4777932. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 34. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1031 932. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 34. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 1171 482. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -235.859892716 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: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 0.000008035 0.000016803 -0.000039229 2 6 0.000178741 -0.000022707 -0.000206638 3 6 0.000286144 -0.000072155 -0.000026005 4 6 -0.000008148 -0.000016731 -0.000039162 5 6 -0.000179190 0.000022518 -0.000206832 6 6 -0.000286765 0.000072478 -0.000026278 7 1 0.000107293 0.000028556 -0.000092758 8 1 -0.000144601 -0.000261010 0.000244835 9 1 0.000102508 0.000075662 0.000535894 10 1 -0.000034877 0.000002904 -0.000030687 11 1 0.000144825 0.000261231 0.000245206 12 1 0.000370058 -0.000255410 -0.000023476 13 1 0.000262248 0.000138506 -0.000362625 14 1 -0.000102589 -0.000075878 0.000536677 15 1 0.000034866 -0.000002963 -0.000030808 16 1 -0.000261861 -0.000138445 -0.000362229 17 1 -0.000369381 0.000255095 -0.000023215 18 1 -0.000107306 -0.000028453 -0.000092670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536677 RMS 0.000198405 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 40 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.19884 NET REACTION COORDINATE UP TO THIS POINT = 1.58891 # 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 0.036946 1.365874 0.420878 2 6 0 1.224182 0.740800 -0.312865 3 6 0 1.290373 -0.791325 -0.095726 4 6 0 -0.036944 -1.365788 0.421160 5 6 0 -1.224186 -0.740865 -0.312703 6 6 0 -1.290369 0.791308 -0.095895 7 1 0 0.132747 1.175603 1.496039 8 1 0 1.121980 0.961327 -1.382107 9 1 0 1.545504 -1.280707 -1.042244 10 1 0 -0.043217 -2.452863 0.300746 11 1 0 -1.122003 -0.961626 -1.381899 12 1 0 -2.091957 1.042124 0.606121 13 1 0 -2.158560 -1.209715 0.009209 14 1 0 -1.545482 1.280487 -1.042524 15 1 0 0.043220 2.452925 0.300244 16 1 0 2.158559 1.209723 0.008929 17 1 0 2.091952 -1.041981 0.606357 18 1 0 -0.132744 -1.175300 1.496283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529257 0.000000 3 C 2.547836 1.548850 0.000000 4 C 2.732661 2.562605 1.535887 0.000000 5 C 2.562605 2.861789 2.524407 1.529257 0.000000 6 C 1.535886 2.524400 3.027368 2.547839 1.548851 7 H 1.096062 2.156947 2.782556 2.764567 2.964062 8 H 2.142827 1.096520 2.180579 3.163912 3.089592 9 H 3.379477 2.172955 1.095666 2.157066 2.914591 10 H 3.821467 3.490315 2.167108 1.093741 2.168396 11 H 3.163925 3.089607 2.739124 2.142830 1.096520 12 H 2.161333 3.454289 3.910790 3.171013 2.185478 13 H 3.409308 3.918059 3.475802 2.166867 1.093847 14 H 2.157062 2.914568 3.637431 3.379471 2.172955 15 H 1.093741 2.168397 3.498191 3.821467 3.490317 16 H 2.166870 1.093847 2.183780 3.409315 3.918062 17 H 3.170997 2.185475 1.094659 2.161330 3.454289 18 H 2.764572 2.964069 2.169605 1.096062 2.156945 6 7 8 9 10 6 C 0.000000 7 H 2.169607 0.000000 8 H 2.739101 3.050937 0.000000 9 H 3.637444 3.804238 2.306859 0.000000 10 H 3.498193 3.824324 3.980750 2.387803 0.000000 11 H 2.180580 3.797982 2.955200 2.707909 2.493764 12 H 1.094659 2.399808 3.780075 4.619932 4.062698 13 H 2.183780 3.626361 4.172664 3.851062 2.470847 14 H 1.095666 3.044956 2.707865 4.014213 4.242531 15 H 2.167107 1.751996 2.493770 4.242539 4.906549 16 H 3.475798 2.513280 1.752478 2.771831 4.283399 17 H 3.910781 3.089935 2.984641 1.753134 2.577389 18 H 2.782566 2.365847 3.797978 3.044954 1.751996 11 12 13 14 15 11 H 0.000000 12 H 2.984635 0.000000 13 H 1.752478 2.330562 0.000000 14 H 2.306854 1.753135 2.771842 0.000000 15 H 3.980766 2.577382 4.283394 2.387804 0.000000 16 H 4.172679 4.295535 4.948858 3.851037 2.470846 17 H 3.780096 4.674247 4.295529 4.619913 4.062681 18 H 3.050938 3.089963 2.513266 3.804242 3.824328 16 17 18 16 H 0.000000 17 H 2.330564 0.000000 18 H 3.626379 2.399794 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3718045 4.1853147 2.5299665 Standard basis: 6-311G(d,p) (5D, 7F) 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.8323723534 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Nuclear repulsion after empirical dispersion term = 255.8209741302 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 18. 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 : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.036946 1.365874 0.420878 2 C 2 1.9255 1.100 1.224182 0.740800 -0.312865 3 C 3 1.9255 1.100 1.290373 -0.791325 -0.095726 4 C 4 1.9255 1.100 -0.036944 -1.365788 0.421160 5 C 5 1.9255 1.100 -1.224186 -0.740865 -0.312703 6 C 6 1.9255 1.100 -1.290369 0.791308 -0.095895 7 H 7 1.4430 1.100 0.132747 1.175603 1.496039 8 H 8 1.4430 1.100 1.121980 0.961327 -1.382107 9 H 9 1.4430 1.100 1.545504 -1.280707 -1.042244 10 H 10 1.4430 1.100 -0.043217 -2.452863 0.300746 11 H 11 1.4430 1.100 -1.122003 -0.961626 -1.381899 12 H 12 1.4430 1.100 -2.091957 1.042124 0.606121 13 H 13 1.4430 1.100 -2.158560 -1.209715 0.009209 14 H 14 1.4430 1.100 -1.545482 1.280487 -1.042524 15 H 15 1.4430 1.100 0.043220 2.452925 0.300244 16 H 16 1.4430 1.100 2.158559 1.209723 0.008929 17 H 17 1.4430 1.100 2.091952 -1.041981 0.606357 18 H 18 1.4430 1.100 -0.132744 -1.175300 1.496283 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T EigKep= 5.45D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Initial guess from the checkpoint file: "/Users/hrzepa/Downloads/Gau-7592.chk" B after Tr= -0.000000 -0.000000 -0.000308 Rot= 1.000000 0.000000 0.000000 0.000288 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 4823472. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 5. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1076 817. Iteration 1 A^-1*A deviation from unit magnitude is 2.22D-15 for 5. Iteration 1 A^-1*A deviation from orthogonality is 1.24D-15 for 1057 706. Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -235.860054095 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: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 0.000001510 0.000019486 -0.000041717 2 6 0.000173674 -0.000028561 -0.000206298 3 6 0.000298531 -0.000087097 -0.000023617 4 6 -0.000001516 -0.000019439 -0.000041664 5 6 -0.000173837 0.000028472 -0.000206379 6 6 -0.000298703 0.000087205 -0.000023813 7 1 0.000108676 0.000035816 -0.000096826 8 1 -0.000137683 -0.000255550 0.000241446 9 1 0.000097302 0.000086996 0.000554014 10 1 -0.000033900 0.000004808 -0.000038352 11 1 0.000137826 0.000255665 0.000241547 12 1 0.000387060 -0.000262767 -0.000036965 13 1 0.000255232 0.000139430 -0.000351872 14 1 -0.000097422 -0.000086952 0.000554299 15 1 0.000033891 -0.000004862 -0.000038421 16 1 -0.000255141 -0.000139489 -0.000351658 17 1 -0.000386803 0.000262614 -0.000036998 18 1 -0.000108696 -0.000035774 -0.000096726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554299 RMS 0.000201227 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= -0.0001021815 Current lowest Hessian eigenvalue = 0.0000359406 Pt 25 Step number 1 out of a maximum of 40 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.19890 NET REACTION COORDINATE UP TO THIS POINT = 1.78781 # 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 0.041071 1.367187 0.418346 2 6 0 1.219501 0.735774 -0.323860 3 6 0 1.292401 -0.791734 -0.083134 4 6 0 -0.041070 -1.367100 0.418632 5 6 0 -1.219503 -0.735842 -0.323701 6 6 0 -1.292399 0.791718 -0.083303 7 1 0 0.147669 1.180505 1.493181 8 1 0 1.100279 0.938894 -1.394833 9 1 0 1.568965 -1.292592 -1.017524 10 1 0 -0.047818 -2.453671 0.294204 11 1 0 -1.100293 -0.939193 -1.394632 12 1 0 -2.082553 1.025686 0.637400 13 1 0 -2.157684 -1.211472 -0.023725 14 1 0 -1.568953 1.292377 -1.017803 15 1 0 0.047819 2.453732 0.293693 16 1 0 2.157683 1.211470 -0.023996 17 1 0 2.082549 -1.025542 0.637625 18 1 0 -0.147667 -1.180195 1.493428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529134 0.000000 3 C 2.545241 1.548078 0.000000 4 C 2.735521 2.561721 1.536542 0.000000 5 C 2.561721 2.848578 2.524017 1.529134 0.000000 6 C 1.536541 2.524012 3.031256 2.545243 1.548078 7 H 1.096122 2.155979 2.772166 2.771384 2.973652 8 H 2.143124 1.096565 2.180032 3.147847 3.055070 9 H 3.386829 2.171995 1.095642 2.158774 2.926929 10 H 3.823908 3.487213 2.168088 1.093693 2.169237 11 H 3.147855 3.055080 2.732537 2.143125 1.096565 12 H 2.162033 3.451322 3.900320 3.152925 2.184388 13 H 3.417518 3.909888 3.476032 2.167938 1.093797 14 H 2.158772 2.926916 3.661212 3.386826 2.171996 15 H 1.093693 2.169237 3.496289 3.823908 3.487215 16 H 2.167940 1.093797 2.182896 3.417523 3.909889 17 H 3.152915 2.184386 1.094758 2.162031 3.451322 18 H 2.771386 2.973655 2.170310 1.096122 2.155977 6 7 8 9 10 6 C 0.000000 7 H 2.170312 0.000000 8 H 2.732523 3.050650 0.000000 9 H 3.661219 3.799990 2.311181 0.000000 10 H 3.496290 3.831840 3.959857 2.383845 0.000000 11 H 2.180032 3.793414 2.893048 2.718831 2.500703 12 H 1.094758 2.393788 3.777290 4.631066 4.045226 13 H 2.182896 3.652014 4.137430 3.857736 2.468942 14 H 1.095642 3.043739 2.718805 4.065537 4.250657 15 H 2.168087 1.752099 2.500706 4.250661 4.908335 16 H 3.476029 2.518520 1.752597 2.757537 4.289376 17 H 3.900314 3.056530 2.992449 1.753454 2.587654 18 H 2.772171 2.379102 3.793410 3.043737 1.752099 11 12 13 14 15 11 H 0.000000 12 H 2.992446 0.000000 13 H 1.752597 2.334010 0.000000 14 H 2.311178 1.753455 2.757545 0.000000 15 H 3.959867 2.587651 4.289373 2.383846 0.000000 16 H 4.137439 4.295528 4.949044 3.857721 2.468941 17 H 3.777302 4.642802 4.295524 4.631054 4.045215 18 H 3.050650 3.056547 2.518511 3.799993 3.831841 16 17 18 16 H 0.000000 17 H 2.334012 0.000000 18 H 3.652024 2.393779 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3790144 4.1830827 2.5337447 Standard basis: 6-311G(d,p) (5D, 7F) 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.9024523820 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Nuclear repulsion after empirical dispersion term = 255.8910376668 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 18. 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 : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.041071 1.367187 0.418346 2 C 2 1.9255 1.100 1.219501 0.735774 -0.323860 3 C 3 1.9255 1.100 1.292401 -0.791734 -0.083134 4 C 4 1.9255 1.100 -0.041070 -1.367100 0.418632 5 C 5 1.9255 1.100 -1.219503 -0.735842 -0.323701 6 C 6 1.9255 1.100 -1.292399 0.791718 -0.083303 7 H 7 1.4430 1.100 0.147669 1.180505 1.493181 8 H 8 1.4430 1.100 1.100279 0.938894 -1.394833 9 H 9 1.4430 1.100 1.568965 -1.292592 -1.017524 10 H 10 1.4430 1.100 -0.047818 -2.453671 0.294204 11 H 11 1.4430 1.100 -1.100293 -0.939193 -1.394632 12 H 12 1.4430 1.100 -2.082553 1.025686 0.637400 13 H 13 1.4430 1.100 -2.157684 -1.211472 -0.023725 14 H 14 1.4430 1.100 -1.568953 1.292377 -1.017803 15 H 15 1.4430 1.100 0.047819 2.453732 0.293693 16 H 16 1.4430 1.100 2.157683 1.211470 -0.023996 17 H 17 1.4430 1.100 2.082549 -1.025542 0.637625 18 H 18 1.4430 1.100 -0.147667 -1.180195 1.493428 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T EigKep= 5.50D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Initial guess from the checkpoint file: "/Users/hrzepa/Downloads/Gau-7592.chk" B after Tr= -0.000000 -0.000000 -0.000367 Rot= 1.000000 0.000000 0.000000 0.000276 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 4732608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 173. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 917 113. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 173. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 576 498. Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -235.860215470 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: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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= 2.0165, EpsInf= 2.0352) 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=288576069. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 4.39D-02 4.04D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.36D-03 6.59D-03. 51 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 4.07D-05 1.35D-03. 51 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 3.63D-07 1.40D-04. 51 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 1.34D-09 5.93D-06. 51 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 6.93D-12 4.10D-07. 32 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 4.77D-14 3.47D-08. 3 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.13D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 341 with 57 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: C-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 -0.000007352 0.000021890 -0.000040992 2 6 0.000164897 -0.000038934 -0.000192356 3 6 0.000303108 -0.000099391 -0.000024060 4 6 0.000007340 -0.000021793 -0.000040950 5 6 -0.000165035 0.000038893 -0.000192378 6 6 -0.000303412 0.000099593 -0.000024233 7 1 0.000103716 0.000042855 -0.000105704 8 1 -0.000128785 -0.000242836 0.000233084 9 1 0.000088566 0.000098495 0.000561326 10 1 -0.000030834 0.000008339 -0.000044966 11 1 0.000128898 0.000242911 0.000233104 12 1 0.000402388 -0.000265883 -0.000058990 13 1 0.000237584 0.000136404 -0.000327635 14 1 -0.000088579 -0.000098552 0.000561727 15 1 0.000030828 -0.000008408 -0.000045000 16 1 -0.000237539 -0.000136470 -0.000327487 17 1 -0.000402060 0.000265739 -0.000058868 18 1 -0.000103732 -0.000042852 -0.000105624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561727 RMS 0.000199837 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 40 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.19891 NET REACTION COORDINATE UP TO THIS POINT = 1.98673 # 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 0.045140 1.368759 0.415135 2 6 0 1.214978 0.730572 -0.334548 3 6 0 1.294170 -0.791728 -0.070626 4 6 0 -0.045140 -1.368671 0.415424 5 6 0 -1.214979 -0.730643 -0.334391 6 6 0 -1.294170 0.791714 -0.070794 7 1 0 0.162417 1.186503 1.489610 8 1 0 1.079666 0.916324 -1.406558 9 1 0 1.592793 -1.303519 -0.991782 10 1 0 -0.052165 -2.454605 0.286162 11 1 0 -1.079672 -0.916624 -1.406362 12 1 0 -2.071761 1.008056 0.668422 13 1 0 -2.156462 -1.212159 -0.055756 14 1 0 -1.592788 1.303309 -0.992061 15 1 0 0.052166 2.454665 0.285644 16 1 0 2.156462 1.212149 -0.056020 17 1 0 2.071760 -1.007910 0.668639 18 1 0 -0.162415 -1.186189 1.489861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528995 0.000000 3 C 2.542389 1.547037 0.000000 4 C 2.738918 2.560699 1.537160 0.000000 5 C 2.560699 2.835461 2.523714 1.528995 0.000000 6 C 1.537160 2.523712 3.034269 2.542390 1.547038 7 H 1.096115 2.154834 2.761992 2.779545 2.983228 8 H 2.143246 1.096366 2.179029 3.131455 3.021165 9 H 3.393481 2.170767 1.095278 2.160393 2.940056 10 H 3.826776 3.483717 2.169119 1.093622 2.170084 11 H 3.131458 3.021168 2.726704 2.143247 1.096366 12 H 2.162298 3.447549 3.887789 3.133693 2.182380 13 H 3.424898 3.901094 3.476183 2.168914 1.093566 14 H 2.160392 2.940051 3.684121 3.393480 2.170767 15 H 1.093622 2.170084 3.494077 3.826776 3.483718 16 H 2.168915 1.093566 2.181578 3.424900 3.901095 17 H 3.133688 2.182379 1.094483 2.162297 3.447549 18 H 2.779546 2.983229 2.170798 1.096115 2.154833 6 7 8 9 10 6 C 0.000000 7 H 2.170798 0.000000 8 H 2.726699 3.049940 0.000000 9 H 3.684124 3.795194 2.315824 0.000000 10 H 3.494077 3.840833 3.938210 2.379921 0.000000 11 H 2.179029 3.788480 2.832391 2.731965 2.507148 12 H 1.094483 2.386995 3.774314 4.639893 4.026774 13 H 2.181578 3.676810 4.102150 3.865411 2.467518 14 H 1.095278 3.041888 2.731955 4.116245 4.257850 15 H 2.169119 1.752120 2.507149 4.257851 4.910378 16 H 3.476182 2.523063 1.752414 2.742619 4.294206 17 H 3.887787 3.022421 2.998894 1.753224 2.598129 18 H 2.761995 2.394824 3.788479 3.041887 1.752120 11 12 13 14 15 11 H 0.000000 12 H 2.998893 0.000000 13 H 1.752414 2.336870 0.000000 14 H 2.315822 1.753224 2.742622 0.000000 15 H 3.938214 2.598127 4.294205 2.379922 0.000000 16 H 4.102153 4.294687 4.947583 3.865405 2.467517 17 H 3.774319 4.607915 4.294686 4.639888 4.026769 18 H 3.049940 3.022428 2.523059 3.795195 3.840834 16 17 18 16 H 0.000000 17 H 2.336870 0.000000 18 H 3.676814 2.386991 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3865275 4.1818153 2.5377400 Standard basis: 6-311G(d,p) (5D, 7F) 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.9945505423 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Nuclear repulsion after empirical dispersion term = 255.9831188737 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 18. 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 : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.045140 1.368759 0.415135 2 C 2 1.9255 1.100 1.214978 0.730572 -0.334548 3 C 3 1.9255 1.100 1.294170 -0.791728 -0.070626 4 C 4 1.9255 1.100 -0.045140 -1.368671 0.415424 5 C 5 1.9255 1.100 -1.214979 -0.730643 -0.334391 6 C 6 1.9255 1.100 -1.294170 0.791714 -0.070794 7 H 7 1.4430 1.100 0.162417 1.186503 1.489610 8 H 8 1.4430 1.100 1.079666 0.916324 -1.406558 9 H 9 1.4430 1.100 1.592793 -1.303519 -0.991782 10 H 10 1.4430 1.100 -0.052165 -2.454605 0.286162 11 H 11 1.4430 1.100 -1.079672 -0.916624 -1.406362 12 H 12 1.4430 1.100 -2.071761 1.008056 0.668422 13 H 13 1.4430 1.100 -2.156462 -1.212159 -0.055756 14 H 14 1.4430 1.100 -1.592788 1.303309 -0.992061 15 H 15 1.4430 1.100 0.052166 2.454665 0.285644 16 H 16 1.4430 1.100 2.156462 1.212149 -0.056020 17 H 17 1.4430 1.100 2.071760 -1.007910 0.668639 18 H 18 1.4430 1.100 -0.162415 -1.186189 1.489861 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T EigKep= 5.53D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Initial guess from the checkpoint file: "/Users/hrzepa/Downloads/Gau-7592.chk" B after Tr= -0.000000 -0.000000 -0.000548 Rot= 1.000000 0.000000 0.000000 0.000265 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 4642608. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1185. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1026 849. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1185. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 1087 639. Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -235.860372753 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: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 0.000009732 0.000018040 -0.000031842 2 6 0.000062772 -0.000040765 -0.000139197 3 6 0.000167945 -0.000052995 0.000043966 4 6 -0.000009757 -0.000018012 -0.000031835 5 6 -0.000062819 0.000040703 -0.000139255 6 6 -0.000168032 0.000053049 0.000043923 7 1 0.000104566 0.000046890 -0.000066301 8 1 -0.000127192 -0.000193426 0.000074223 9 1 0.000117076 0.000022260 0.000375246 10 1 -0.000028962 0.000000834 -0.000057681 11 1 0.000127220 0.000193458 0.000074254 12 1 0.000236355 -0.000188832 0.000066139 13 1 0.000125871 0.000067512 -0.000264606 14 1 -0.000117093 -0.000022226 0.000375354 15 1 0.000028956 -0.000000851 -0.000057722 16 1 -0.000125797 -0.000067543 -0.000264534 17 1 -0.000236269 0.000188790 0.000066142 18 1 -0.000104571 -0.000046887 -0.000066273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375354 RMS 0.000133542 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 40 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.19892 NET REACTION COORDINATE UP TO THIS POINT = 2.18565 # 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 0.049173 1.370511 0.411753 2 6 0 1.210464 0.725387 -0.345181 3 6 0 1.296009 -0.791655 -0.057906 4 6 0 -0.049173 -1.370423 0.412045 5 6 0 -1.210464 -0.725460 -0.345026 6 6 0 -1.296008 0.791643 -0.058074 7 1 0 0.177321 1.193247 1.485945 8 1 0 1.059383 0.893705 -1.418280 9 1 0 1.616848 -1.314263 -0.965793 10 1 0 -0.056384 -2.455653 0.277330 11 1 0 -1.059385 -0.894007 -1.418089 12 1 0 -2.060981 0.990339 0.699687 13 1 0 -2.155159 -1.212876 -0.087490 14 1 0 -1.616847 1.314057 -0.966074 15 1 0 0.056385 2.455712 0.276809 16 1 0 2.155159 1.212858 -0.087751 17 1 0 2.060980 -0.990189 0.699898 18 1 0 -0.177320 -1.192931 1.486198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528964 0.000000 3 C 2.539713 1.546370 0.000000 4 C 2.742698 2.559784 1.537966 0.000000 5 C 2.559784 2.822384 2.523733 1.528964 0.000000 6 C 1.537966 2.523732 3.037332 2.539713 1.546370 7 H 1.096235 2.153903 2.752230 2.788721 2.993299 8 H 2.144036 1.096675 2.178772 3.115326 2.987604 9 H 3.400478 2.170363 1.095589 2.162687 2.953936 10 H 3.829979 3.480149 2.170308 1.093583 2.170897 11 H 3.115327 2.987605 2.721847 2.144036 1.096675 12 H 2.163374 3.444460 3.875414 3.115013 2.181461 13 H 3.432523 3.892388 3.476904 2.170146 1.093777 14 H 2.162687 2.953934 3.707225 3.400477 2.170364 15 H 1.093583 2.170898 3.492004 3.829979 3.480150 16 H 2.170147 1.093777 2.181078 3.432523 3.892389 17 H 3.115012 2.181460 1.094927 2.163373 3.444459 18 H 2.788721 2.993299 2.171631 1.096235 2.153903 6 7 8 9 10 6 C 0.000000 7 H 2.171631 0.000000 8 H 2.721846 3.049964 0.000000 9 H 3.707226 3.790892 2.321774 0.000000 10 H 3.492004 3.850952 3.916405 2.376517 0.000000 11 H 2.178772 3.784109 2.772200 2.746527 2.513801 12 H 1.094927 2.381044 3.772505 4.648811 4.008947 13 H 2.181078 3.702106 4.067182 3.874240 2.466261 14 H 1.095589 3.040728 2.746524 4.167115 4.265186 15 H 2.170309 1.752271 2.513801 4.265187 4.912659 16 H 3.476904 2.527597 1.752966 2.728933 4.299090 17 H 3.875413 2.988885 3.006481 1.754083 2.609479 18 H 2.752231 2.412388 3.784109 3.040728 1.752271 11 12 13 14 15 11 H 0.000000 12 H 3.006481 0.000000 13 H 1.752966 2.341511 0.000000 14 H 2.321773 1.754083 2.728934 0.000000 15 H 3.916406 2.609479 4.299090 2.376517 0.000000 16 H 4.067183 4.294812 4.946012 3.874238 2.466261 17 H 3.772506 4.573080 4.294811 4.648809 4.008945 18 H 3.049964 2.988887 2.527596 3.790893 3.850953 16 17 18 16 H 0.000000 17 H 2.341511 0.000000 18 H 3.702107 2.381042 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3927546 4.1793249 2.5413242 Standard basis: 6-311G(d,p) (5D, 7F) 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 256.0430183499 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Nuclear repulsion after empirical dispersion term = 256.0315706669 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 18. 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 : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.049173 1.370511 0.411753 2 C 2 1.9255 1.100 1.210464 0.725387 -0.345181 3 C 3 1.9255 1.100 1.296009 -0.791655 -0.057906 4 C 4 1.9255 1.100 -0.049173 -1.370423 0.412045 5 C 5 1.9255 1.100 -1.210464 -0.725460 -0.345026 6 C 6 1.9255 1.100 -1.296008 0.791643 -0.058074 7 H 7 1.4430 1.100 0.177321 1.193247 1.485945 8 H 8 1.4430 1.100 1.059383 0.893705 -1.418280 9 H 9 1.4430 1.100 1.616848 -1.314263 -0.965793 10 H 10 1.4430 1.100 -0.056384 -2.455653 0.277330 11 H 11 1.4430 1.100 -1.059385 -0.894007 -1.418089 12 H 12 1.4430 1.100 -2.060981 0.990339 0.699687 13 H 13 1.4430 1.100 -2.155159 -1.212876 -0.087490 14 H 14 1.4430 1.100 -1.616847 1.314057 -0.966074 15 H 15 1.4430 1.100 0.056385 2.455712 0.276809 16 H 16 1.4430 1.100 2.155159 1.212858 -0.087751 17 H 17 1.4430 1.100 2.060980 -0.990189 0.699898 18 H 18 1.4430 1.100 -0.177320 -1.192931 1.486198 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T EigKep= 5.56D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Initial guess from the checkpoint file: "/Users/hrzepa/Downloads/Gau-7592.chk" B after Tr= -0.000000 -0.000000 -0.000510 Rot= 1.000000 0.000000 0.000000 0.000248 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 4672512. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 350. Iteration 1 A*A^-1 deviation from orthogonality is 1.53D-15 for 1059 691. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 350. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1147 9. Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -235.860515607 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: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 -0.000017972 0.000025866 -0.000039023 2 6 0.000159244 -0.000045965 -0.000188459 3 6 0.000322346 -0.000102470 0.000007376 4 6 0.000017952 -0.000025848 -0.000039015 5 6 -0.000159287 0.000045917 -0.000188512 6 6 -0.000322434 0.000102523 0.000007333 7 1 0.000092297 0.000049259 -0.000114919 8 1 -0.000079776 -0.000205370 0.000243033 9 1 0.000030232 0.000143943 0.000546606 10 1 -0.000021939 0.000012397 -0.000058506 11 1 0.000079785 0.000205428 0.000243056 12 1 0.000387639 -0.000233136 -0.000127494 13 1 0.000244589 0.000147151 -0.000268681 14 1 -0.000030223 -0.000143876 0.000546725 15 1 0.000021937 -0.000012420 -0.000058523 16 1 -0.000244527 -0.000147181 -0.000268617 17 1 -0.000387560 0.000233069 -0.000127484 18 1 -0.000092304 -0.000049287 -0.000114896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000546725 RMS 0.000193484 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 40 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.19965 NET REACTION COORDINATE UP TO THIS POINT = 2.38530 # 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 0.053130 1.372589 0.407786 2 6 0 1.206075 0.720005 -0.355390 3 6 0 1.297593 -0.791186 -0.045105 4 6 0 -0.053130 -1.372502 0.408079 5 6 0 -1.206075 -0.720081 -0.355236 6 6 0 -1.297593 0.791176 -0.045273 7 1 0 0.192241 1.201393 1.481668 8 1 0 1.040326 0.870880 -1.428936 9 1 0 1.640672 -1.323803 -0.938895 10 1 0 -0.060298 -2.456853 0.266767 11 1 0 -1.040326 -0.871185 -1.428750 12 1 0 -2.049179 0.971867 0.730331 13 1 0 -2.153410 -1.212582 -0.118158 14 1 0 -1.640673 1.323603 -0.939177 15 1 0 0.060298 2.456910 0.266244 16 1 0 2.153411 1.212557 -0.118417 17 1 0 2.049179 -0.971711 0.730538 18 1 0 -0.192240 -1.201078 1.481925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528917 0.000000 3 C 2.536872 1.545429 0.000000 4 C 2.747147 2.558724 1.538752 0.000000 5 C 2.558724 2.809327 2.523805 1.528916 0.000000 6 C 1.538752 2.523805 3.039549 2.536872 1.545429 7 H 1.096304 2.152760 2.742847 2.799596 3.003593 8 H 2.144718 1.096694 2.177990 3.098876 2.954709 9 H 3.406520 2.169449 1.095557 2.164642 2.968014 10 H 3.833716 3.476091 2.171539 1.093543 2.171651 11 H 3.098876 2.954709 2.717856 2.144718 1.096694 12 H 2.164328 3.440770 3.861416 3.095823 2.179901 13 H 3.439266 3.882952 3.477404 2.171101 1.093713 14 H 2.164642 2.968014 3.728955 3.406519 2.169449 15 H 1.093543 2.171651 3.489694 3.833716 3.476091 16 H 2.171101 1.093713 2.180088 3.439266 3.882952 17 H 3.095823 2.179900 1.095030 2.164327 3.440770 18 H 2.799597 3.003593 2.172426 1.096304 2.152761 6 7 8 9 10 6 C 0.000000 7 H 2.172426 0.000000 8 H 2.717856 3.049607 0.000000 9 H 3.728955 3.785987 2.327486 0.000000 10 H 3.489693 3.862968 3.893660 2.372914 0.000000 11 H 2.177990 3.779595 2.713652 2.762711 2.519836 12 H 1.095030 2.375111 3.770632 4.655257 3.990821 13 H 2.180088 3.726768 4.032234 3.883432 2.465258 14 H 1.095557 3.038914 2.762711 4.216158 4.271268 15 H 2.171539 1.752423 2.519837 4.271269 4.915242 16 H 3.477404 2.531123 1.753043 2.714629 4.302725 17 H 3.861416 2.955468 3.012682 1.754381 2.621187 18 H 2.742848 2.433042 3.779595 3.038914 1.752423 11 12 13 14 15 11 H 0.000000 12 H 3.012682 0.000000 13 H 1.753043 2.345765 0.000000 14 H 2.327486 1.754381 2.714629 0.000000 15 H 3.893661 2.621187 4.302725 2.372915 0.000000 16 H 4.032234 4.294189 4.942672 3.883432 2.465258 17 H 3.770632 4.535860 4.294189 4.655257 3.990821 18 H 3.049608 2.955470 2.531123 3.785988 3.862969 16 17 18 16 H 0.000000 17 H 2.345765 0.000000 18 H 3.726769 2.375111 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3990981 4.1779157 2.5450707 Standard basis: 6-311G(d,p) (5D, 7F) 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 256.1129397600 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Nuclear repulsion after empirical dispersion term = 256.1014765108 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 18. 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 : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.053130 1.372589 0.407786 2 C 2 1.9255 1.100 1.206075 0.720005 -0.355390 3 C 3 1.9255 1.100 1.297593 -0.791186 -0.045105 4 C 4 1.9255 1.100 -0.053130 -1.372502 0.408079 5 C 5 1.9255 1.100 -1.206075 -0.720081 -0.355236 6 C 6 1.9255 1.100 -1.297593 0.791176 -0.045273 7 H 7 1.4430 1.100 0.192241 1.201393 1.481668 8 H 8 1.4430 1.100 1.040326 0.870880 -1.428936 9 H 9 1.4430 1.100 1.640672 -1.323803 -0.938895 10 H 10 1.4430 1.100 -0.060298 -2.456853 0.266767 11 H 11 1.4430 1.100 -1.040326 -0.871185 -1.428750 12 H 12 1.4430 1.100 -2.049179 0.971867 0.730331 13 H 13 1.4430 1.100 -2.153410 -1.212582 -0.118158 14 H 14 1.4430 1.100 -1.640673 1.323603 -0.939177 15 H 15 1.4430 1.100 0.060298 2.456910 0.266244 16 H 16 1.4430 1.100 2.153411 1.212557 -0.118417 17 H 17 1.4430 1.100 2.049179 -0.971711 0.730538 18 H 18 1.4430 1.100 -0.192240 -1.201078 1.481925 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T EigKep= 5.58D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Initial guess from the checkpoint file: "/Users/hrzepa/Downloads/Gau-7592.chk" B after Tr= -0.000000 0.000000 -0.000541 Rot= 1.000000 0.000000 0.000000 0.000242 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 4672512. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 907 404. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 1.12D-15 for 950 760. Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -235.860640965 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: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 -0.000032395 0.000029971 -0.000032707 2 6 0.000156644 -0.000041376 -0.000155896 3 6 0.000315892 -0.000122439 -0.000014266 4 6 0.000032391 -0.000030029 -0.000032688 5 6 -0.000156661 0.000041389 -0.000155906 6 6 -0.000315891 0.000122434 -0.000014288 7 1 0.000070216 0.000049470 -0.000124919 8 1 -0.000047857 -0.000172006 0.000238996 9 1 0.000002270 0.000159287 0.000528698 10 1 -0.000014643 0.000024681 -0.000053778 11 1 0.000047880 0.000172057 0.000238956 12 1 0.000391952 -0.000215738 -0.000169954 13 1 0.000213347 0.000137301 -0.000216171 14 1 -0.000002281 -0.000159173 0.000528734 15 1 0.000014644 -0.000024694 -0.000053775 16 1 -0.000213350 -0.000137349 -0.000216133 17 1 -0.000391937 0.000215695 -0.000169992 18 1 -0.000070222 -0.000049481 -0.000124910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528734 RMS 0.000185522 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 40 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.19880 NET REACTION COORDINATE UP TO THIS POINT = 2.58410 # 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 0.057110 1.374995 0.403085 2 6 0 1.202098 0.714535 -0.365214 3 6 0 1.298996 -0.790497 -0.032295 4 6 0 -0.057110 -1.374908 0.403378 5 6 0 -1.202097 -0.714613 -0.365062 6 6 0 -1.298997 0.790490 -0.032463 7 1 0 0.207109 1.210971 1.476687 8 1 0 1.023056 0.848166 -1.438882 9 1 0 1.664851 -1.332634 -0.911218 10 1 0 -0.064013 -2.458195 0.254372 11 1 0 -1.023055 -0.848473 -1.438701 12 1 0 -2.036247 0.952928 0.760945 13 1 0 -2.151698 -1.211513 -0.147407 14 1 0 -1.664852 1.332440 -0.911502 15 1 0 0.064013 2.458249 0.253848 16 1 0 2.151699 1.211481 -0.147664 17 1 0 2.036247 -0.952766 0.761148 18 1 0 -0.207110 -1.210658 1.476946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528884 0.000000 3 C 2.534007 1.544457 0.000000 4 C 2.752274 2.557755 1.539601 0.000000 5 C 2.557755 2.796894 2.524274 1.528883 0.000000 6 C 1.539602 2.524275 3.041231 2.534007 1.544457 7 H 1.096369 2.151523 2.734066 2.812220 3.014262 8 H 2.145563 1.096666 2.177119 3.082652 2.923470 9 H 3.412253 2.168677 1.095568 2.166818 2.983224 10 H 3.837985 3.471763 2.172829 1.093508 2.172328 11 H 3.082651 2.923469 2.715375 2.145562 1.096666 12 H 2.165259 3.436850 3.846116 3.076306 2.178162 13 H 3.445562 3.873635 3.478189 2.171949 1.093630 14 H 2.166818 2.983226 3.750235 3.412254 2.168678 15 H 1.093508 2.172329 3.487322 3.837985 3.471763 16 H 2.171949 1.093630 2.179066 3.445562 3.873635 17 H 3.076307 2.178162 1.095181 2.165259 3.436850 18 H 2.812221 3.014263 2.173177 1.096369 2.151523 6 7 8 9 10 6 C 0.000000 7 H 2.173176 0.000000 8 H 2.715376 3.049252 0.000000 9 H 3.750234 3.781141 2.333713 0.000000 10 H 3.487322 3.876898 3.870510 2.369484 0.000000 11 H 2.177119 3.775460 2.658036 2.781633 2.525363 12 H 1.095181 2.368865 3.769555 4.660262 3.972667 13 H 2.179066 3.751011 3.998656 3.894114 2.464563 14 H 1.095568 3.036847 2.781636 4.264919 4.276781 15 H 2.172830 1.752574 2.525364 4.276781 4.918110 16 H 3.478189 2.533761 1.753019 2.700474 4.305523 17 H 3.846116 2.922243 3.018285 1.754720 2.633292 18 H 2.734068 2.456800 3.775462 3.036847 1.752573 11 12 13 14 15 11 H 0.000000 12 H 3.018285 0.000000 13 H 1.753019 2.350157 0.000000 14 H 2.333714 1.754720 2.700474 0.000000 15 H 3.870510 2.633292 4.305524 2.369485 0.000000 16 H 3.998656 4.293170 4.938636 3.894116 2.464564 17 H 3.769554 4.496318 4.293170 4.660263 3.972667 18 H 3.049252 2.922243 2.533761 3.781143 3.876900 16 17 18 16 H 0.000000 17 H 2.350156 0.000000 18 H 3.751012 2.368865 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4045522 4.1767785 2.5483705 Standard basis: 6-311G(d,p) (5D, 7F) 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 256.1741372521 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Nuclear repulsion after empirical dispersion term = 256.1626606908 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 18. 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 : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.057110 1.374995 0.403085 2 C 2 1.9255 1.100 1.202098 0.714535 -0.365214 3 C 3 1.9255 1.100 1.298996 -0.790497 -0.032295 4 C 4 1.9255 1.100 -0.057110 -1.374908 0.403378 5 C 5 1.9255 1.100 -1.202097 -0.714613 -0.365062 6 C 6 1.9255 1.100 -1.298997 0.790490 -0.032463 7 H 7 1.4430 1.100 0.207109 1.210971 1.476687 8 H 8 1.4430 1.100 1.023056 0.848166 -1.438882 9 H 9 1.4430 1.100 1.664851 -1.332634 -0.911218 10 H 10 1.4430 1.100 -0.064013 -2.458195 0.254372 11 H 11 1.4430 1.100 -1.023055 -0.848473 -1.438701 12 H 12 1.4430 1.100 -2.036247 0.952928 0.760945 13 H 13 1.4430 1.100 -2.151698 -1.211513 -0.147407 14 H 14 1.4430 1.100 -1.664852 1.332440 -0.911502 15 H 15 1.4430 1.100 0.064013 2.458249 0.253848 16 H 16 1.4430 1.100 2.151699 1.211481 -0.147664 17 H 17 1.4430 1.100 2.036247 -0.952766 0.761148 18 H 18 1.4430 1.100 -0.207110 -1.210658 1.476946 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T EigKep= 5.58D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Initial guess from the checkpoint file: "/Users/hrzepa/Downloads/Gau-7592.chk" B after Tr= -0.000000 -0.000000 -0.000675 Rot= 1.000000 -0.000000 0.000000 0.000262 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 4687500. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 1.54D-15 for 1088 161. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-15 for 926 779. Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -235.860741013 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: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 -0.000054585 0.000035269 -0.000024285 2 6 0.000144005 -0.000045985 -0.000118205 3 6 0.000334769 -0.000159721 -0.000027705 4 6 0.000054578 -0.000035365 -0.000024285 5 6 -0.000144026 0.000046021 -0.000118241 6 6 -0.000334764 0.000159702 -0.000027733 7 1 0.000046316 0.000051050 -0.000132069 8 1 -0.000015795 -0.000125959 0.000216070 9 1 -0.000051079 0.000193201 0.000525907 10 1 -0.000007854 0.000039153 -0.000046006 11 1 0.000015786 0.000126006 0.000216059 12 1 0.000402748 -0.000190731 -0.000243675 13 1 0.000170028 0.000119277 -0.000150045 14 1 0.000051091 -0.000193101 0.000525960 15 1 0.000007853 -0.000039169 -0.000045988 16 1 -0.000170016 -0.000119298 -0.000150008 17 1 -0.000402732 0.000190676 -0.000243690 18 1 -0.000046324 -0.000051025 -0.000132062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525960 RMS 0.000183466 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 40 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.19862 NET REACTION COORDINATE UP TO THIS POINT = 2.78272 # 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 0.061151 1.377888 0.397598 2 6 0 1.198637 0.708976 -0.374487 3 6 0 1.300159 -0.789653 -0.019382 4 6 0 -0.061152 -1.377803 0.397891 5 6 0 -1.198637 -0.709055 -0.374338 6 6 0 -1.300159 0.789649 -0.019551 7 1 0 0.222002 1.222678 1.471023 8 1 0 1.007910 0.825661 -1.448074 9 1 0 1.689056 -1.340641 -0.882723 10 1 0 -0.067555 -2.459763 0.239573 11 1 0 -1.007908 -0.825968 -1.447899 12 1 0 -2.022162 0.933838 0.791379 13 1 0 -2.150189 -1.209637 -0.174829 14 1 0 -1.689055 1.340454 -0.883010 15 1 0 0.067555 2.459814 0.239050 16 1 0 2.150190 1.209600 -0.175084 17 1 0 2.022162 -0.933670 0.791579 18 1 0 -0.222003 -1.222365 1.471283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528866 0.000000 3 C 2.531254 1.543469 0.000000 4 C 2.758404 2.557007 1.540521 0.000000 5 C 2.557007 2.785271 2.525167 1.528866 0.000000 6 C 1.540521 2.525167 3.042342 2.531254 1.543469 7 H 1.096451 2.150259 2.726390 2.827417 3.025750 8 H 2.146581 1.096622 2.176192 3.066876 2.894323 9 H 3.417557 2.167889 1.095531 2.169004 2.999354 10 H 3.843059 3.467163 2.174159 1.093500 2.172834 11 H 3.066876 2.894323 2.714618 2.146581 1.096622 12 H 2.166204 3.432689 3.829566 3.056809 2.176279 13 H 3.451520 3.864658 3.479289 2.172640 1.093544 14 H 2.169004 2.999354 3.770757 3.417557 2.167889 15 H 1.093500 2.172834 3.484987 3.843059 3.467163 16 H 2.172641 1.093544 2.178029 3.451520 3.864658 17 H 3.056809 2.176279 1.095302 2.166204 3.432689 18 H 2.827418 3.025751 2.174005 1.096451 2.150260 6 7 8 9 10 6 C 0.000000 7 H 2.174005 0.000000 8 H 2.714619 3.049000 0.000000 9 H 3.770757 3.776635 2.340181 0.000000 10 H 3.484987 3.893672 3.846919 2.365938 0.000000 11 H 2.176192 3.772232 2.606031 2.803199 2.530041 12 H 1.095302 2.362545 3.769375 4.663584 3.954935 13 H 2.178029 3.775219 3.967011 3.906159 2.464124 14 H 1.095530 3.034383 2.803199 4.312760 4.281483 15 H 2.174159 1.752746 2.530042 4.281483 4.921432 16 H 3.479290 2.535301 1.752917 2.686472 4.307501 17 H 3.829566 2.889992 3.023243 1.754957 2.645863 18 H 2.726391 2.485030 3.772233 3.034383 1.752746 11 12 13 14 15 11 H 0.000000 12 H 3.023243 0.000000 13 H 1.752917 2.354663 0.000000 14 H 2.340181 1.754957 2.686471 0.000000 15 H 3.846919 2.645863 4.307501 2.365939 0.000000 16 H 3.967011 4.291692 4.934164 3.906160 2.464125 17 H 3.769374 4.454677 4.291692 4.663584 3.954935 18 H 3.049000 2.889993 2.535301 3.776636 3.893673 16 17 18 16 H 0.000000 17 H 2.354663 0.000000 18 H 3.775220 2.362545 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4085974 4.1760398 2.5509499 Standard basis: 6-311G(d,p) (5D, 7F) 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 256.2214896441 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Nuclear repulsion after empirical dispersion term = 256.2100030137 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 18. 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 : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.061151 1.377888 0.397598 2 C 2 1.9255 1.100 1.198637 0.708976 -0.374487 3 C 3 1.9255 1.100 1.300159 -0.789653 -0.019382 4 C 4 1.9255 1.100 -0.061152 -1.377803 0.397891 5 C 5 1.9255 1.100 -1.198637 -0.709055 -0.374338 6 C 6 1.9255 1.100 -1.300159 0.789649 -0.019551 7 H 7 1.4430 1.100 0.222002 1.222678 1.471023 8 H 8 1.4430 1.100 1.007910 0.825661 -1.448074 9 H 9 1.4430 1.100 1.689056 -1.340641 -0.882723 10 H 10 1.4430 1.100 -0.067555 -2.459763 0.239573 11 H 11 1.4430 1.100 -1.007908 -0.825968 -1.447899 12 H 12 1.4430 1.100 -2.022162 0.933838 0.791379 13 H 13 1.4430 1.100 -2.150189 -1.209637 -0.174829 14 H 14 1.4430 1.100 -1.689055 1.340454 -0.883010 15 H 15 1.4430 1.100 0.067555 2.459814 0.239050 16 H 16 1.4430 1.100 2.150190 1.209600 -0.175084 17 H 17 1.4430 1.100 2.022162 -0.933670 0.791579 18 H 18 1.4430 1.100 -0.222003 -1.222365 1.471283 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T EigKep= 5.59D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Initial guess from the checkpoint file: "/Users/hrzepa/Downloads/Gau-7592.chk" B after Tr= 0.000000 -0.000000 -0.000728 Rot= 1.000000 -0.000000 0.000000 0.000305 Ang= -0.03 deg. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 4627692. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 174. Iteration 1 A*A^-1 deviation from orthogonality is 1.35D-15 for 1116 622. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 682. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 223 12. Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -235.860810571 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: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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= 2.0165, EpsInf= 2.0352) 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=288576069. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 4.36D-02 3.89D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.33D-03 6.30D-03. 51 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 4.11D-05 1.42D-03. 51 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 3.67D-07 1.37D-04. 51 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 1.38D-09 5.05D-06. 51 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 6.61D-12 3.88D-07. 32 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 4.45D-14 3.31D-08. 3 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.02D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 57 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: C-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 -0.000078116 0.000047990 -0.000005837 2 6 0.000124726 -0.000051875 -0.000075989 3 6 0.000329280 -0.000191246 -0.000047053 4 6 0.000078143 -0.000048039 -0.000005830 5 6 -0.000124673 0.000051916 -0.000075965 6 6 -0.000329190 0.000191193 -0.000047093 7 1 0.000014078 0.000048638 -0.000150820 8 1 0.000006410 -0.000073053 0.000194072 9 1 -0.000100076 0.000213866 0.000497051 10 1 0.000001880 0.000067388 -0.000026649 11 1 -0.000006417 0.000073079 0.000193973 12 1 0.000397642 -0.000157527 -0.000309008 13 1 0.000121770 0.000097839 -0.000075679 14 1 0.000100050 -0.000213722 0.000497023 15 1 -0.000001881 -0.000067399 -0.000026622 16 1 -0.000121844 -0.000097890 -0.000075662 17 1 -0.000397698 0.000157470 -0.000309109 18 1 -0.000014082 -0.000048628 -0.000150801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497051 RMS 0.000178947 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 40 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.19832 NET REACTION COORDINATE UP TO THIS POINT = 2.98104 # 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 0.065134 1.381518 0.390664 2 6 0 1.196192 0.703487 -0.382835 3 6 0 1.300927 -0.788614 -0.006676 4 6 0 -0.065135 -1.381435 0.390957 5 6 0 -1.196191 -0.703568 -0.382689 6 6 0 -1.300927 0.788613 -0.006846 7 1 0 0.236362 1.237616 1.463997 8 1 0 0.996704 0.804417 -1.456248 9 1 0 1.713706 -1.347547 -0.853064 10 1 0 -0.070608 -2.461554 0.221045 11 1 0 -0.996701 -0.804726 -1.456079 12 1 0 -2.005901 0.914461 0.821499 13 1 0 -2.149346 -1.206648 -0.198300 14 1 0 -1.713704 1.347366 -0.853354 15 1 0 0.070608 2.461601 0.220523 16 1 0 2.149347 1.206606 -0.198551 17 1 0 2.005899 -0.914287 0.821698 18 1 0 -0.236366 -1.237305 1.464259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528830 0.000000 3 C 2.528742 1.542345 0.000000 4 C 2.766022 2.556677 1.541321 0.000000 5 C 2.556677 2.775482 2.526701 1.528830 0.000000 6 C 1.541321 2.526701 3.042579 2.528742 1.542345 7 H 1.096389 2.148803 2.720622 2.846356 3.038198 8 H 2.147545 1.096447 2.175214 3.052477 2.869727 9 H 3.422345 2.166951 1.095064 2.170947 3.017195 10 H 3.849207 3.462216 2.175246 1.093416 2.173004 11 H 3.052477 2.869728 2.716638 2.147546 1.096447 12 H 2.166321 3.427584 3.810702 3.036952 2.173411 13 H 3.456791 3.856850 3.480784 2.172950 1.093432 14 H 2.170947 3.017194 3.790419 3.422345 2.166951 15 H 1.093416 2.173004 3.482700 3.849207 3.462216 16 H 2.172950 1.093432 2.176588 3.456791 3.856850 17 H 3.036952 2.173411 1.094981 2.166321 3.427584 18 H 2.846355 3.038198 2.174451 1.096389 2.148803 6 7 8 9 10 6 C 0.000000 7 H 2.174451 0.000000 8 H 2.716637 3.048542 0.000000 9 H 3.790419 3.772849 2.347099 0.000000 10 H 3.482700 3.914463 3.823484 2.361885 0.000000 11 H 2.175215 3.770736 2.561836 2.829238 2.532878 12 H 1.094981 2.354777 3.770395 4.664367 3.937433 13 H 2.176588 3.798586 3.940107 3.920681 2.464100 14 H 1.095064 3.030663 2.829237 4.360011 4.285087 15 H 2.175246 1.752666 2.532878 4.285087 4.925180 16 H 3.480784 2.534667 1.752753 2.672427 4.308092 17 H 3.810702 2.859107 3.026790 1.754400 2.658327 18 H 2.720622 2.519664 3.770735 3.030663 1.752667 11 12 13 14 15 11 H 0.000000 12 H 3.026790 0.000000 13 H 1.752752 2.357896 0.000000 14 H 2.347099 1.754400 2.672428 0.000000 15 H 3.823485 2.658327 4.308092 2.361885 0.000000 16 H 3.940108 4.288582 4.929762 3.920681 2.464100 17 H 3.770395 4.408952 4.288582 4.664367 3.937433 18 H 3.048542 2.859107 2.534667 3.772848 3.914462 16 17 18 16 H 0.000000 17 H 2.357896 0.000000 18 H 3.798587 2.354777 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4107307 4.1764456 2.5521639 Standard basis: 6-311G(d,p) (5D, 7F) 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 256.2615844806 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Nuclear repulsion after empirical dispersion term = 256.2500928624 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 18. 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 : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.065134 1.381518 0.390664 2 C 2 1.9255 1.100 1.196192 0.703487 -0.382835 3 C 3 1.9255 1.100 1.300927 -0.788614 -0.006676 4 C 4 1.9255 1.100 -0.065135 -1.381435 0.390957 5 C 5 1.9255 1.100 -1.196191 -0.703568 -0.382689 6 C 6 1.9255 1.100 -1.300927 0.788613 -0.006846 7 H 7 1.4430 1.100 0.236362 1.237616 1.463997 8 H 8 1.4430 1.100 0.996704 0.804417 -1.456248 9 H 9 1.4430 1.100 1.713706 -1.347547 -0.853064 10 H 10 1.4430 1.100 -0.070608 -2.461554 0.221045 11 H 11 1.4430 1.100 -0.996701 -0.804726 -1.456079 12 H 12 1.4430 1.100 -2.005901 0.914461 0.821499 13 H 13 1.4430 1.100 -2.149346 -1.206648 -0.198300 14 H 14 1.4430 1.100 -1.713704 1.347366 -0.853354 15 H 15 1.4430 1.100 0.070608 2.461601 0.220523 16 H 16 1.4430 1.100 2.149347 1.206606 -0.198551 17 H 17 1.4430 1.100 2.005899 -0.914287 0.821698 18 H 18 1.4430 1.100 -0.236366 -1.237305 1.464259 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T EigKep= 5.58D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Initial guess from the checkpoint file: "/Users/hrzepa/Downloads/Gau-7592.chk" B after Tr= 0.000000 -0.000000 -0.001015 Rot= 1.000000 -0.000000 0.000000 0.000345 Ang= -0.04 deg. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 4642608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 268. Iteration 1 A*A^-1 deviation from orthogonality is 1.33D-15 for 1179 73. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 268. Iteration 1 A^-1*A deviation from orthogonality is 1.24D-15 for 1079 660. Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -235.860848640 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 -0.000039383 0.000028173 0.000001546 2 6 0.000055506 -0.000026197 -0.000033516 3 6 0.000172646 -0.000098714 -0.000007424 4 6 0.000039392 -0.000028142 0.000001557 5 6 -0.000055514 0.000026171 -0.000033521 6 6 -0.000172638 0.000098702 -0.000007454 7 1 0.000000861 0.000021683 -0.000078428 8 1 0.000010174 -0.000025262 0.000092563 9 1 -0.000074167 0.000120071 0.000238527 10 1 0.000003718 0.000040242 -0.000011616 11 1 -0.000010165 0.000025283 0.000092563 12 1 0.000187004 -0.000061423 -0.000176371 13 1 0.000057008 0.000043420 -0.000025264 14 1 0.000074157 -0.000120012 0.000238535 15 1 -0.000003717 -0.000040242 -0.000011613 16 1 -0.000057002 -0.000043420 -0.000025259 17 1 -0.000187020 0.000061386 -0.000176399 18 1 -0.000000858 -0.000021719 -0.000078426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238535 RMS 0.000089645 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 40 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.19760 NET REACTION COORDINATE UP TO THIS POINT = 3.17864 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -235.859138 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00171 -3.17864 2 -0.00167 -2.98104 3 -0.00160 -2.78272 4 -0.00150 -2.58410 5 -0.00138 -2.38530 6 -0.00123 -2.18565 7 -0.00108 -1.98673 8 -0.00092 -1.78781 9 -0.00075 -1.58891 10 -0.00060 -1.39007 11 -0.00045 -1.19045 12 -0.00032 -0.99180 13 -0.00021 -0.79337 14 -0.00012 -0.59521 15 -0.00005 -0.39752 16 -0.00001 -0.20000 17 0.00000 0.00000 18 -0.00001 0.20000 19 -0.00005 0.39741 20 -0.00012 0.59507 21 -0.00021 0.79322 22 -0.00032 0.99164 23 -0.00045 1.19028 24 -0.00059 1.38990 25 -0.00075 1.58873 26 -0.00091 1.78764 27 -0.00107 1.98655 28 -0.00123 2.18548 29 -0.00137 2.38513 30 -0.00150 2.58389 31 -0.00160 2.78253 32 -0.00167 2.98087 33 -0.00171 3.17853 -------------------------------------------------------------------------- Total number of points: 32 Total number of gradient calculations: 33 Total number of Hessian calculations: 7 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065134 1.381518 0.390664 2 6 0 1.196192 0.703487 -0.382835 3 6 0 1.300927 -0.788614 -0.006676 4 6 0 -0.065135 -1.381435 0.390957 5 6 0 -1.196191 -0.703568 -0.382689 6 6 0 -1.300927 0.788613 -0.006846 7 1 0 0.236362 1.237616 1.463997 8 1 0 0.996704 0.804417 -1.456248 9 1 0 1.713706 -1.347547 -0.853064 10 1 0 -0.070608 -2.461554 0.221045 11 1 0 -0.996701 -0.804726 -1.456079 12 1 0 -2.005901 0.914461 0.821499 13 1 0 -2.149346 -1.206648 -0.198300 14 1 0 -1.713704 1.347366 -0.853354 15 1 0 0.070608 2.461601 0.220523 16 1 0 2.149347 1.206606 -0.198551 17 1 0 2.005899 -0.914287 0.821698 18 1 0 -0.236366 -1.237305 1.464259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528830 0.000000 3 C 2.528742 1.542345 0.000000 4 C 2.766022 2.556677 1.541321 0.000000 5 C 2.556677 2.775482 2.526701 1.528830 0.000000 6 C 1.541321 2.526701 3.042579 2.528742 1.542345 7 H 1.096389 2.148803 2.720622 2.846356 3.038198 8 H 2.147545 1.096447 2.175214 3.052477 2.869727 9 H 3.422345 2.166951 1.095064 2.170947 3.017195 10 H 3.849207 3.462216 2.175246 1.093416 2.173004 11 H 3.052477 2.869728 2.716638 2.147546 1.096447 12 H 2.166321 3.427584 3.810702 3.036952 2.173411 13 H 3.456791 3.856850 3.480784 2.172950 1.093432 14 H 2.170947 3.017194 3.790419 3.422345 2.166951 15 H 1.093416 2.173004 3.482700 3.849207 3.462216 16 H 2.172950 1.093432 2.176588 3.456791 3.856850 17 H 3.036952 2.173411 1.094981 2.166321 3.427584 18 H 2.846355 3.038198 2.174451 1.096389 2.148803 6 7 8 9 10 6 C 0.000000 7 H 2.174451 0.000000 8 H 2.716637 3.048542 0.000000 9 H 3.790419 3.772849 2.347099 0.000000 10 H 3.482700 3.914463 3.823484 2.361885 0.000000 11 H 2.175215 3.770736 2.561836 2.829238 2.532878 12 H 1.094981 2.354777 3.770395 4.664367 3.937433 13 H 2.176588 3.798586 3.940107 3.920681 2.464100 14 H 1.095064 3.030663 2.829237 4.360011 4.285087 15 H 2.175246 1.752666 2.532878 4.285087 4.925180 16 H 3.480784 2.534667 1.752753 2.672427 4.308092 17 H 3.810702 2.859107 3.026790 1.754400 2.658327 18 H 2.720622 2.519664 3.770735 3.030663 1.752667 11 12 13 14 15 11 H 0.000000 12 H 3.026790 0.000000 13 H 1.752752 2.357896 0.000000 14 H 2.347099 1.754400 2.672428 0.000000 15 H 3.823485 2.658327 4.308092 2.361885 0.000000 16 H 3.940108 4.288582 4.929762 3.920681 2.464100 17 H 3.770395 4.408952 4.288582 4.664367 3.937433 18 H 3.048542 2.859107 2.534667 3.772848 3.914462 16 17 18 16 H 0.000000 17 H 2.357896 0.000000 18 H 3.798587 2.354777 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4107307 4.1764456 2.5521639 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -10.27076 -10.27075 -10.27046 -10.27038 -10.27022 Alpha occ. eigenvalues -- -10.27019 -0.92720 -0.83293 -0.83187 -0.70792 Alpha occ. eigenvalues -- -0.69844 -0.61303 -0.57108 -0.56634 -0.51794 Alpha occ. eigenvalues -- -0.48308 -0.45750 -0.44957 -0.44657 -0.43811 Alpha occ. eigenvalues -- -0.42881 -0.37618 -0.37518 -0.37428 Alpha virt. eigenvalues -- 0.11424 0.13630 0.15217 0.16154 0.17666 Alpha virt. eigenvalues -- 0.18309 0.19246 0.19263 0.21534 0.22722 Alpha virt. eigenvalues -- 0.23235 0.24713 0.27373 0.27849 0.30932 Alpha virt. eigenvalues -- 0.33122 0.35416 0.37743 0.39975 0.40438 Alpha virt. eigenvalues -- 0.42420 0.43503 0.44732 0.44771 0.45484 Alpha virt. eigenvalues -- 0.51935 0.53681 0.55117 0.61860 0.63097 Alpha virt. eigenvalues -- 0.63103 0.63310 0.65599 0.66428 0.67045 Alpha virt. eigenvalues -- 0.68017 0.68018 0.69500 0.69702 0.69885 Alpha virt. eigenvalues -- 0.71104 0.71121 0.73007 0.73218 0.74704 Alpha virt. eigenvalues -- 0.74765 0.82685 0.86252 0.88239 0.97148 Alpha virt. eigenvalues -- 0.97284 0.97847 1.03474 1.17494 1.20137 Alpha virt. eigenvalues -- 1.23592 1.29640 1.30467 1.32643 1.39857 Alpha virt. eigenvalues -- 1.40036 1.43673 1.48733 1.51885 1.54760 Alpha virt. eigenvalues -- 1.55407 1.56481 1.58787 1.59686 1.63246 Alpha virt. eigenvalues -- 1.63988 1.66653 1.67276 1.71878 1.72034 Alpha virt. eigenvalues -- 1.72480 1.73589 1.74483 1.77405 1.80414 Alpha virt. eigenvalues -- 1.80452 1.82084 1.82939 1.84581 1.85158 Alpha virt. eigenvalues -- 1.85285 1.86357 1.92129 1.92755 1.95050 Alpha virt. eigenvalues -- 2.03874 2.05534 2.05565 2.07743 2.15079 Alpha virt. eigenvalues -- 2.18511 2.21503 2.25612 2.27571 2.28838 Alpha virt. eigenvalues -- 2.29059 2.30661 2.35662 2.37638 2.40630 Alpha virt. eigenvalues -- 2.44621 2.44903 2.47730 2.48960 2.52863 Alpha virt. eigenvalues -- 2.53413 2.56627 2.56847 2.57933 2.58999 Alpha virt. eigenvalues -- 2.67521 2.74396 2.74929 2.75785 2.78497 Alpha virt. eigenvalues -- 2.78701 2.81065 2.81366 2.83428 2.87920 Alpha virt. eigenvalues -- 2.90504 2.92404 2.92467 2.93082 2.94303 Alpha virt. eigenvalues -- 2.97827 3.00424 3.03929 3.15947 3.27681 Alpha virt. eigenvalues -- 3.35485 3.46281 3.47465 3.71936 3.76638 Alpha virt. eigenvalues -- 3.89200 3.96379 4.03197 4.09439 4.13249 Alpha virt. eigenvalues -- 4.24292 4.26312 4.39508 4.39932 4.56559 Alpha virt. eigenvalues -- 23.96668 23.98303 23.98830 24.02221 24.09262 Alpha virt. eigenvalues -- 24.10232 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.998390 0.363959 -0.069462 -0.009767 -0.065844 0.357607 2 C 0.363959 4.999649 0.356324 -0.065844 -0.009235 -0.070080 3 C -0.069462 0.356324 4.964675 0.357607 -0.070080 -0.014916 4 C -0.009767 -0.065844 0.357607 4.998390 0.363959 -0.069462 5 C -0.065844 -0.009235 -0.070080 0.363959 4.999649 0.356324 6 C 0.357607 -0.070080 -0.014916 -0.069462 0.356324 4.964675 7 H 0.410149 -0.048290 -0.004022 0.000702 -0.001672 -0.037877 8 H -0.048512 0.410297 -0.037905 -0.001213 0.000549 -0.003912 9 H 0.007146 -0.039093 0.411036 -0.034348 -0.002249 -0.000252 10 H -0.000256 0.006386 -0.031760 0.412386 -0.027782 0.006753 11 H -0.001213 0.000549 -0.003912 -0.048512 0.410297 -0.037905 12 H -0.038524 0.007181 -0.000244 -0.001939 -0.033860 0.410489 13 H 0.006269 -0.000282 0.006773 -0.027688 0.412175 -0.031743 14 H -0.034348 -0.002249 -0.000252 0.007146 -0.039093 0.411036 15 H 0.412386 -0.027782 0.006753 -0.000256 0.006386 -0.031760 16 H -0.027688 0.412175 -0.031743 0.006269 -0.000282 0.006773 17 H -0.001939 -0.033860 0.410489 -0.038524 0.007181 -0.000244 18 H 0.000702 -0.001672 -0.037877 0.410149 -0.048290 -0.004022 7 8 9 10 11 12 1 C 0.410149 -0.048512 0.007146 -0.000256 -0.001213 -0.038524 2 C -0.048290 0.410297 -0.039093 0.006386 0.000549 0.007181 3 C -0.004022 -0.037905 0.411036 -0.031760 -0.003912 -0.000244 4 C 0.000702 -0.001213 -0.034348 0.412386 -0.048512 -0.001939 5 C -0.001672 0.000549 -0.002249 -0.027782 0.410297 -0.033860 6 C -0.037877 -0.003912 -0.000252 0.006753 -0.037905 0.410489 7 H 0.590124 0.009222 -0.000070 -0.000092 -0.000555 -0.010603 8 H 0.009222 0.589897 -0.010956 -0.000196 -0.001562 -0.000050 9 H -0.000070 -0.010956 0.575833 -0.011127 0.003723 0.000070 10 H -0.000092 -0.000196 -0.011127 0.561673 -0.005010 -0.000295 11 H -0.000555 -0.001562 0.003723 -0.005010 0.589897 0.007689 12 H -0.010603 -0.000050 0.000070 -0.000295 0.007689 0.575415 13 H -0.000175 -0.000088 -0.000286 -0.004798 -0.030683 -0.011349 14 H 0.007781 0.003723 0.000072 -0.000366 -0.010956 -0.028973 15 H -0.030712 -0.005010 -0.000366 0.000062 -0.000196 0.001051 16 H -0.004987 -0.030683 0.001336 -0.000252 -0.000088 -0.000370 17 H 0.003522 0.007689 -0.028973 0.001051 -0.000050 0.000076 18 H -0.001691 -0.000555 0.007781 -0.030712 0.009222 0.003522 13 14 15 16 17 18 1 C 0.006269 -0.034348 0.412386 -0.027688 -0.001939 0.000702 2 C -0.000282 -0.002249 -0.027782 0.412175 -0.033860 -0.001672 3 C 0.006773 -0.000252 0.006753 -0.031743 0.410489 -0.037877 4 C -0.027688 0.007146 -0.000256 0.006269 -0.038524 0.410149 5 C 0.412175 -0.039093 0.006386 -0.000282 0.007181 -0.048290 6 C -0.031743 0.411036 -0.031760 0.006773 -0.000244 -0.004022 7 H -0.000175 0.007781 -0.030712 -0.004987 0.003522 -0.001691 8 H -0.000088 0.003723 -0.005010 -0.030683 0.007689 -0.000555 9 H -0.000286 0.000072 -0.000366 0.001336 -0.028973 0.007781 10 H -0.004798 -0.000366 0.000062 -0.000252 0.001051 -0.030712 11 H -0.030683 -0.010956 -0.000196 -0.000088 -0.000050 0.009222 12 H -0.011349 -0.028973 0.001051 -0.000370 0.000076 0.003522 13 H 0.561686 0.001336 -0.000252 0.000063 -0.000370 -0.004987 14 H 0.001336 0.575833 -0.011127 -0.000286 0.000070 -0.000070 15 H -0.000252 -0.011127 0.561673 -0.004798 -0.000295 -0.000092 16 H 0.000063 -0.000286 -0.004798 0.561686 -0.011349 -0.000175 17 H -0.000370 0.000070 -0.000295 -0.011349 0.575415 -0.010603 18 H -0.004987 -0.000070 -0.000092 -0.000175 -0.010603 0.590124 Mulliken charges: 1 1 C -0.259055 2 C -0.258134 3 C -0.211486 4 C -0.259054 5 C -0.258135 6 C -0.211486 7 H 0.119247 8 H 0.119263 9 H 0.120721 10 H 0.124334 11 H 0.119263 12 H 0.120712 13 H 0.124398 14 H 0.120721 15 H 0.124334 16 H 0.124398 17 H 0.120712 18 H 0.119247 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015474 2 C -0.014473 3 C 0.029947 4 C -0.015474 5 C -0.014473 6 C 0.029947 APT charges: 1 1 C -0.777665 2 C -0.777838 3 C -0.818354 4 C -0.777665 5 C -0.777838 6 C -0.818353 7 H 0.299362 8 H 0.300664 9 H 0.406023 10 H 0.478963 11 H 0.300664 12 H 0.410096 13 H 0.478747 14 H 0.406023 15 H 0.478963 16 H 0.478747 17 H 0.410096 18 H 0.299362 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000660 2 C 0.001574 3 C -0.002234 4 C 0.000661 5 C 0.001573 6 C -0.002234 Electronic spatial extent (au): = 585.4085 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.0021 Tot= 0.0021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3717 YY= -40.2112 ZZ= -39.6643 XY= 0.1516 XZ= -0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2893 YY= -0.1288 ZZ= 0.4181 XY= 0.1516 XZ= -0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0004 ZZZ= -0.0734 XYY= 0.0001 XXY= 0.0001 XXZ= 1.2944 XZZ= -0.0001 YZZ= 0.0003 YYZ= -1.2211 XYZ= 0.6320 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -354.3927 YYYY= -339.8916 ZZZZ= -111.9564 XXXY= 8.7052 XXXZ= -0.0011 YYYX= 5.0679 YYYZ= 0.0110 ZZZX= 0.0001 ZZZY= 0.0132 XXYY= -117.4976 XXZZ= -78.0344 YYZZ= -78.7494 XXYZ= 0.0042 YYXZ= -0.0007 ZZXY= -0.7442 N-N= 2.562500928624D+02 E-N=-1.058447903085D+03 KE= 2.346527067156D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 68.960 -0.184 68.784 0.000 0.000 70.070 This type of calculation cannot be archived. When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 6 minutes 2.8 seconds. Elapsed time: 0 days 0 hours 7 minutes 1.3 seconds. File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 17 08:06:02 2023.