Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/67249/Gau-7607.inp -scrdir=/home/scan-user-1/run/67249/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 7608. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 30-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3037548.cx1b/rwf -------------------------------------------------------------- # irc=(maxpoints=100,calcall) b3lyp/6-31g(d) geom=connectivity -------------------------------------------------------------- 1/10=4,14=-1,18=10,26=3,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=100,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------------------- boat_ahl10_IRC for & back_6-31G ------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.17684 -1.22019 1.10201 C 0.41144 0.00001 1.42858 C -0.17684 1.22019 1.10206 C -0.17684 1.22019 -1.10206 C 0.41144 0.00001 -1.42858 C -0.17684 -1.22019 -1.10201 H 0.34434 -2.14676 1.32875 H 1.48618 0.00002 1.61713 H 1.48618 0.00002 -1.61713 H -1.26073 -1.29999 -1.11133 H 0.34434 -2.14676 -1.32875 H -1.26073 -1.29999 1.11133 H 0.34433 2.14677 1.32877 H -1.26073 1.29991 1.11142 H -1.26073 1.29991 -1.11142 H 0.34433 2.14677 -1.32877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176836 -1.220191 1.102010 2 6 0 0.411439 0.000010 1.428580 3 6 0 -0.176836 1.220190 1.102060 4 6 0 -0.176836 1.220190 -1.102060 5 6 0 0.411439 0.000010 -1.428580 6 6 0 -0.176836 -1.220191 -1.102010 7 1 0 0.344340 -2.146763 1.328748 8 1 0 1.486180 0.000020 1.617127 9 1 0 1.486180 0.000020 -1.617127 10 1 0 -1.260727 -1.299994 -1.111330 11 1 0 0.344340 -2.146763 -1.328748 12 1 0 -1.260727 -1.299994 1.111330 13 1 0 0.344334 2.146770 1.328774 14 1 0 -1.260728 1.299912 1.111424 15 1 0 -1.260728 1.299912 -1.111424 16 1 0 0.344334 2.146770 -1.328774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393415 0.000000 3 C 2.440381 1.393385 0.000000 4 C 3.288371 2.870374 2.204120 0.000000 5 C 2.870339 2.857160 2.870374 1.393385 0.000000 6 C 2.204020 2.870339 3.288371 2.440381 1.393415 7 H 1.087001 2.150140 3.414584 4.185311 3.495139 8 H 2.126002 1.091155 2.125966 3.412977 3.229768 9 H 3.412952 3.229768 3.412977 2.125966 1.091155 10 H 2.465778 3.307158 3.524946 2.743398 2.141681 11 H 2.653063 3.495139 4.185311 3.414584 2.150140 12 H 1.086865 2.141681 2.743398 3.524946 3.307158 13 H 3.414596 2.150126 1.086999 2.653134 3.495151 14 H 2.743325 2.141606 1.086860 2.465905 3.307190 15 H 3.524916 3.307190 2.465905 1.086860 2.141606 16 H 4.185302 3.495151 2.653134 1.086999 2.150126 6 7 8 9 10 6 C 0.000000 7 H 2.653063 0.000000 8 H 3.412952 2.448599 0.000000 9 H 2.126002 3.819772 3.234254 0.000000 10 H 1.086865 3.040927 4.084117 3.080806 0.000000 11 H 1.087001 2.657496 3.819772 2.448599 1.827711 12 H 2.465778 1.827711 3.080806 4.084117 2.222660 13 H 4.185302 4.293533 2.448570 3.819775 4.517799 14 H 3.524916 3.808286 3.080740 4.084142 3.420548 15 H 2.743325 4.517771 4.084142 3.080740 2.599906 16 H 3.414596 5.049440 3.819775 2.448570 3.808370 11 12 13 14 15 11 H 0.000000 12 H 3.040927 0.000000 13 H 5.049440 3.808370 0.000000 14 H 4.517771 2.599906 1.827740 0.000000 15 H 3.808286 3.420548 3.041046 2.222848 0.000000 16 H 4.293533 4.517799 2.657548 3.041046 1.827740 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.4428102 3.5706017 2.2816210 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1858509901 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543091940 A.U. after 12 cycles Convg = 0.7365D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.96D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.13D-01 7.92D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.91D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.73D-08 6.25D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.08D-11 1.77D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.05D-14 4.11D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 69.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18444 -10.18444 -10.18443 -10.18443 -10.17260 Alpha occ. eigenvalues -- -10.17258 -0.79554 -0.75749 -0.68450 -0.63880 Alpha occ. eigenvalues -- -0.56264 -0.52533 -0.47617 -0.44907 -0.43526 Alpha occ. eigenvalues -- -0.39866 -0.37904 -0.36771 -0.35425 -0.34038 Alpha occ. eigenvalues -- -0.33393 -0.22900 -0.21252 Alpha virt. eigenvalues -- 0.00152 0.00885 0.09663 0.11579 0.12926 Alpha virt. eigenvalues -- 0.13510 0.14031 0.17726 0.18749 0.19121 Alpha virt. eigenvalues -- 0.19580 0.23225 0.23481 0.26863 0.32816 Alpha virt. eigenvalues -- 0.36276 0.40848 0.48528 0.49965 0.54650 Alpha virt. eigenvalues -- 0.55111 0.55858 0.58260 0.60966 0.62016 Alpha virt. eigenvalues -- 0.64545 0.64803 0.67172 0.70487 0.72868 Alpha virt. eigenvalues -- 0.78176 0.79530 0.83958 0.85398 0.87096 Alpha virt. eigenvalues -- 0.87708 0.88159 0.89954 0.91137 0.92620 Alpha virt. eigenvalues -- 0.94173 0.95467 0.98034 1.01342 1.09411 Alpha virt. eigenvalues -- 1.13703 1.21518 1.21806 1.27821 1.42533 Alpha virt. eigenvalues -- 1.52967 1.53162 1.53230 1.60705 1.64504 Alpha virt. eigenvalues -- 1.73578 1.78135 1.81345 1.86676 1.89523 Alpha virt. eigenvalues -- 1.96363 2.02000 2.05509 2.05726 2.06572 Alpha virt. eigenvalues -- 2.07158 2.13782 2.17932 2.25891 2.25930 Alpha virt. eigenvalues -- 2.30146 2.31330 2.35442 2.50871 2.51866 Alpha virt. eigenvalues -- 2.56689 2.58150 2.75999 2.81139 2.85019 Alpha virt. eigenvalues -- 2.89274 4.11746 4.27100 4.29064 4.38729 Alpha virt. eigenvalues -- 4.42746 4.53516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092752 0.566401 -0.042793 -0.021230 -0.023430 0.107941 2 C 0.566401 4.724592 0.566441 -0.023427 -0.041679 -0.023430 3 C -0.042793 0.566441 5.092733 0.107900 -0.023427 -0.021230 4 C -0.021230 -0.023427 0.107900 5.092733 0.566441 -0.042793 5 C -0.023430 -0.041679 -0.023427 0.566441 4.724592 0.566401 6 C 0.107941 -0.023430 -0.021230 -0.042793 0.566401 5.092752 7 H 0.364828 -0.025888 0.005215 0.000207 0.000379 -0.007203 8 H -0.054230 0.377116 -0.054233 0.000340 -0.001135 0.000339 9 H 0.000339 -0.001135 0.000340 -0.054233 0.377116 -0.054230 10 H -0.013256 -0.001353 0.001191 -0.008930 -0.035421 0.370499 11 H -0.007203 0.000379 0.000207 0.005215 -0.025888 0.364828 12 H 0.370499 -0.035421 -0.008930 0.001191 -0.001353 -0.013256 13 H 0.005215 -0.025889 0.364830 -0.007200 0.000379 0.000207 14 H -0.008932 -0.035427 0.370501 -0.013249 -0.001353 0.001190 15 H 0.001190 -0.001353 -0.013249 0.370501 -0.035427 -0.008932 16 H 0.000207 0.000379 -0.007200 0.364830 -0.025889 0.005215 7 8 9 10 11 12 1 C 0.364828 -0.054230 0.000339 -0.013256 -0.007203 0.370499 2 C -0.025888 0.377116 -0.001135 -0.001353 0.000379 -0.035421 3 C 0.005215 -0.054233 0.000340 0.001191 0.000207 -0.008930 4 C 0.000207 0.000340 -0.054233 -0.008930 0.005215 0.001191 5 C 0.000379 -0.001135 0.377116 -0.035421 -0.025888 -0.001353 6 C -0.007203 0.000339 -0.054230 0.370499 0.364828 -0.013256 7 H 0.567523 -0.007043 0.000054 0.000871 -0.001485 -0.041488 8 H -0.007043 0.617660 -0.000319 -0.000052 0.000054 0.005752 9 H 0.000054 -0.000319 0.617660 0.005752 -0.007043 -0.000052 10 H 0.000871 -0.000052 0.005752 0.575719 -0.041488 -0.003922 11 H -0.001485 0.000054 -0.007043 -0.041488 0.567523 0.000871 12 H -0.041488 0.005752 -0.000052 -0.003922 0.000871 0.575719 13 H -0.000209 -0.007045 0.000054 -0.000008 -0.000002 -0.000055 14 H -0.000055 0.005753 -0.000052 -0.000178 -0.000008 0.004997 15 H -0.000008 -0.000052 0.005753 0.004997 -0.000055 -0.000178 16 H -0.000002 0.000054 -0.007045 -0.000055 -0.000209 -0.000008 13 14 15 16 1 C 0.005215 -0.008932 0.001190 0.000207 2 C -0.025889 -0.035427 -0.001353 0.000379 3 C 0.364830 0.370501 -0.013249 -0.007200 4 C -0.007200 -0.013249 0.370501 0.364830 5 C 0.000379 -0.001353 -0.035427 -0.025889 6 C 0.000207 0.001190 -0.008932 0.005215 7 H -0.000209 -0.000055 -0.000008 -0.000002 8 H -0.007045 0.005753 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005753 -0.007045 10 H -0.000008 -0.000178 0.004997 -0.000055 11 H -0.000002 -0.000008 -0.000055 -0.000209 12 H -0.000055 0.004997 -0.000178 -0.000008 13 H 0.567520 -0.041486 0.000871 -0.001485 14 H -0.041486 0.575716 -0.003920 0.000871 15 H 0.000871 -0.003920 0.575716 -0.041486 16 H -0.001485 0.000871 -0.041486 0.567520 Mulliken atomic charges: 1 1 C -0.338301 2 C -0.020306 3 C -0.338297 4 C -0.338297 5 C -0.020306 6 C -0.338301 7 H 0.144301 8 H 0.117040 9 H 0.117040 10 H 0.145633 11 H 0.144301 12 H 0.145633 13 H 0.144300 14 H 0.145630 15 H 0.145630 16 H 0.144300 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048367 2 C 0.096734 3 C -0.048367 4 C -0.048367 5 C 0.096734 6 C -0.048367 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081781 2 C -0.122721 3 C 0.081764 4 C 0.081764 5 C -0.122721 6 C 0.081781 7 H -0.008550 8 H 0.004182 9 H 0.004182 10 H -0.013962 11 H -0.008550 12 H -0.013962 13 H -0.008536 14 H -0.013958 15 H -0.013958 16 H -0.008536 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.059270 2 C -0.118539 3 C 0.059270 4 C 0.059270 5 C -0.118539 6 C 0.059270 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 605.2740 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0621 Y= -0.0001 Z= 0.0000 Tot= 0.0621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6149 YY= -35.5736 ZZ= -42.4795 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2744 YY= 2.3157 ZZ= -4.5902 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2211 YYY= 0.0001 ZZZ= 0.0000 XYY= 1.5503 XXY= -0.0001 XXZ= 0.0000 XZZ= 2.5525 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.7980 YYYY= -319.1627 ZZZZ= -435.7443 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.0006 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2610 XXZZ= -78.9547 YYZZ= -119.4025 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0003 N-N= 2.251858509901D+02 E-N=-9.925196043509D+02 KE= 2.321695655064D+02 Exact polarizability: 55.229 0.000 80.912 0.000 0.000 72.755 Approx polarizability: 81.649 -0.001 139.974 0.000 0.000 124.780 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 0.000031350 0.000124161 0.000114913 2 6 -0.000003005 -0.000006470 -0.000003931 3 6 0.000024615 -0.000124096 0.000126314 4 6 0.000024615 -0.000124096 -0.000126314 5 6 -0.000003005 -0.000006470 0.000003931 6 6 0.000031350 0.000124161 -0.000114913 7 1 -0.000045290 -0.000032447 -0.000039786 8 1 -0.000010495 -0.000002633 -0.000049235 9 1 -0.000010495 -0.000002633 0.000049235 10 1 0.000026764 -0.000049960 -0.000035023 11 1 -0.000045290 -0.000032447 0.000039786 12 1 0.000026764 -0.000049960 0.000035023 13 1 -0.000047253 0.000033112 -0.000039803 14 1 0.000023316 0.000058333 0.000026923 15 1 0.000023316 0.000058333 -0.000026923 16 1 -0.000047253 0.000033112 0.000039803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126314 RMS 0.000058766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3023 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 -0.185929 -1.221704 1.079420 2 6 0 0.403060 0.003148 1.428579 3 6 0 -0.184502 1.218677 1.124648 4 6 0 -0.184502 1.218677 -1.124648 5 6 0 0.403060 0.003148 -1.428579 6 6 0 -0.185929 -1.221704 -1.079420 7 1 0 0.334774 -2.146023 1.318295 8 1 0 1.477801 0.000848 1.617125 9 1 0 1.477801 0.000848 -1.617125 10 1 0 -1.270005 -1.301846 -1.119473 11 1 0 0.334774 -2.146023 -1.318295 12 1 0 -1.270005 -1.301846 1.119473 13 1 0 0.337140 2.147511 1.339226 14 1 0 -1.268210 1.298061 1.103282 15 1 0 -1.268210 1.298061 -1.103282 16 1 0 0.337140 2.147511 -1.339226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403240 0.000000 3 C 2.440801 1.383877 0.000000 4 C 3.288370 2.888202 2.249295 0.000000 5 C 2.852583 2.857159 2.888202 1.383877 0.000000 6 C 2.158840 2.852583 3.288370 2.440801 1.403240 7 H 1.087455 2.153082 3.410037 4.190325 3.488397 8 H 2.133485 1.091157 2.118701 3.429822 3.229766 9 H 3.396172 3.229766 3.429822 2.118701 1.091157 10 H 2.452911 3.315830 3.545057 2.744336 2.144225 11 H 2.621933 3.488397 4.190325 3.410037 2.153082 12 H 1.087772 2.144225 2.744336 3.545057 3.315830 13 H 3.419460 2.147235 1.086686 2.684310 3.501912 14 H 2.742465 2.139103 1.086821 2.478789 3.298525 15 H 3.504959 3.298525 2.478789 1.086821 2.139103 16 H 4.180318 3.501912 2.684310 1.086686 2.147235 6 7 8 9 10 6 C 0.000000 7 H 2.621933 0.000000 8 H 3.396172 2.450483 0.000000 9 H 2.133485 3.812120 3.234250 0.000000 10 H 1.087772 3.038201 4.091017 3.081413 0.000000 11 H 1.087455 2.636590 3.812120 2.450483 1.824138 12 H 2.452911 1.824138 3.081413 4.091017 2.238946 13 H 4.180318 4.293585 2.446731 3.827438 4.530583 14 H 3.504959 3.804931 3.080158 4.077248 3.420549 15 H 2.742465 4.505031 4.077248 3.080158 2.599957 16 H 3.419460 5.049441 3.827438 2.446731 3.811727 11 12 13 14 15 11 H 0.000000 12 H 3.038201 0.000000 13 H 5.049441 3.811727 0.000000 14 H 4.505031 2.599957 1.831498 0.000000 15 H 3.804931 3.420549 3.043775 2.206564 0.000000 16 H 4.293585 4.530583 2.678453 3.043775 1.831498 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.4427929 3.5699722 2.2813572 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1824185320 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543578974 A.U. after 12 cycles Convg = 0.3806D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D+02 8.27D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.33D+01 7.84D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-01 7.67D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-04 2.74D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.40D-08 5.88D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.92D-11 1.68D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.96D-14 3.91D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 69.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000486210 -0.000338405 -0.005585613 2 6 0.000213534 0.000687882 -0.000066695 3 6 -0.000179434 -0.000326711 0.005263228 4 6 -0.000179434 -0.000326711 -0.005263228 5 6 0.000213534 0.000687882 0.000066695 6 6 -0.000486210 -0.000338405 0.005585613 7 1 -0.000079474 0.000008844 -0.000225208 8 1 -0.000014305 0.000012430 0.000002251 9 1 -0.000014305 0.000012430 -0.000002251 10 1 0.000274201 -0.000084413 -0.000196740 11 1 -0.000079474 0.000008844 0.000225208 12 1 0.000274201 -0.000084413 0.000196740 13 1 -0.000035951 0.000021841 0.000210156 14 1 0.000307640 0.000018533 -0.000109404 15 1 0.000307640 0.000018533 0.000109404 16 1 -0.000035951 0.000021841 -0.000210156 ------------------------------------------------------------------- Cartesian Forces: Max 0.005585613 RMS 0.001584365 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30220 NET REACTION COORDINATE UP TO THIS POINT = 0.30220 # 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 -0.186866 -1.223203 1.055908 2 6 0 0.403476 0.006160 1.428063 3 6 0 -0.184076 1.217279 1.146246 4 6 0 -0.184076 1.217279 -1.146246 5 6 0 0.403476 0.006160 -1.428063 6 6 0 -0.186866 -1.223203 -1.055908 7 1 0 0.333158 -2.145201 1.307506 8 1 0 1.478040 0.001543 1.617225 9 1 0 1.478040 0.001543 -1.617225 10 1 0 -1.269897 -1.304099 -1.127861 11 1 0 0.333158 -2.145201 -1.307506 12 1 0 -1.269897 -1.304099 1.127861 13 1 0 0.337781 2.148165 1.350082 14 1 0 -1.266457 1.296777 1.096206 15 1 0 -1.266457 1.296777 -1.096206 16 1 0 0.337781 2.148165 -1.350082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413625 0.000000 3 C 2.442155 1.375299 0.000000 4 C 3.287163 2.905012 2.292492 0.000000 5 C 2.833717 2.856127 2.905012 1.375299 0.000000 6 C 2.111816 2.833717 3.287163 2.442155 1.413625 7 H 1.088029 2.155883 3.405849 4.194604 3.480896 8 H 2.141726 1.091097 2.112455 3.446363 3.229317 9 H 3.378987 3.229317 3.446363 2.112455 1.091097 10 H 2.438923 3.324109 3.564817 2.745304 2.146411 11 H 2.589639 3.480896 4.194604 3.405849 2.155883 12 H 1.088429 2.146411 2.745304 3.564817 3.324109 13 H 3.424604 2.144430 1.086477 2.714873 3.508645 14 H 2.741795 2.136468 1.086449 2.491277 3.290335 15 H 3.485313 3.290335 2.491277 1.086449 2.136468 16 H 4.174944 3.508645 2.714873 1.086477 2.144430 6 7 8 9 10 6 C 0.000000 7 H 2.589639 0.000000 8 H 3.378987 2.452588 0.000000 9 H 2.141726 3.804380 3.234450 0.000000 10 H 1.088429 3.034510 4.097726 3.081451 0.000000 11 H 1.088029 2.615011 3.804380 2.452588 1.819206 12 H 2.438923 1.819206 3.081451 4.097726 2.255721 13 H 4.174944 4.293579 2.445310 3.835764 4.543452 14 H 3.485313 3.801398 3.079181 4.070946 3.422140 15 H 2.741795 4.492640 4.070946 3.079181 2.601071 16 H 3.424604 5.049335 3.835764 2.445310 3.814726 11 12 13 14 15 11 H 0.000000 12 H 3.034510 0.000000 13 H 5.049335 3.814726 0.000000 14 H 4.492640 2.601071 1.833819 0.000000 15 H 3.801398 3.422140 3.046763 2.192413 0.000000 16 H 4.293579 4.543452 2.700163 3.046763 1.833819 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.4422520 3.5712671 2.2818014 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2043836249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.545011213 A.U. after 12 cycles Convg = 0.2155D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D+02 7.98D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.29D+01 7.48D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.84D-02 6.99D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.86D-05 2.31D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.58D-08 5.08D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.51D-11 1.47D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.78D-14 3.28D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 69.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000717474 -0.000747084 -0.011315015 2 6 0.000303420 0.001237908 -0.000266324 3 6 -0.000102180 -0.000446988 0.009744125 4 6 -0.000102180 -0.000446988 -0.009744125 5 6 0.000303420 0.001237908 0.000266324 6 6 -0.000717474 -0.000747084 0.011315015 7 1 -0.000064123 0.000068141 -0.000403842 8 1 -0.000006012 0.000022365 0.000087228 9 1 -0.000006012 0.000022365 -0.000087228 10 1 0.000277549 -0.000068286 -0.000269888 11 1 -0.000064123 0.000068141 0.000403842 12 1 0.000277549 -0.000068286 0.000269888 13 1 0.000018518 0.000000285 0.000501061 14 1 0.000290301 -0.000066342 -0.000264461 15 1 0.000290301 -0.000066342 0.000264461 16 1 0.000018518 0.000000285 -0.000501061 ------------------------------------------------------------------- Cartesian Forces: Max 0.011315015 RMS 0.003073412 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30219 NET REACTION COORDINATE UP TO THIS POINT = 0.60439 # 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 -0.187800 -1.224688 1.031387 2 6 0 0.403921 0.008912 1.427362 3 6 0 -0.183741 1.216131 1.166717 4 6 0 -0.183741 1.216131 -1.166717 5 6 0 0.403921 0.008912 -1.427362 6 6 0 -0.187800 -1.224688 -1.031387 7 1 0 0.331635 -2.143932 1.296923 8 1 0 1.477887 0.001957 1.619559 9 1 0 1.477887 0.001957 -1.619559 10 1 0 -1.269021 -1.306028 -1.134491 11 1 0 0.331635 -2.143932 -1.296923 12 1 0 -1.269021 -1.306028 1.134491 13 1 0 0.338229 2.148438 1.362996 14 1 0 -1.264270 1.295344 1.088979 15 1 0 -1.264270 1.295344 -1.088979 16 1 0 0.338229 2.148438 -1.362996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424324 0.000000 3 C 2.444570 1.367720 0.000000 4 C 3.284702 2.920954 2.333434 0.000000 5 C 2.813778 2.854725 2.920954 1.367720 0.000000 6 C 2.062773 2.813778 3.284702 2.444570 1.424324 7 H 1.088730 2.158003 3.401851 4.198232 3.472995 8 H 2.150609 1.091051 2.107199 3.463893 3.230663 9 H 3.362542 3.230663 3.463893 2.107199 1.091051 10 H 2.422123 3.330299 3.582552 2.745935 2.147923 11 H 2.556531 3.472995 4.198232 3.401851 2.158003 12 H 1.089167 2.147923 2.745935 3.582552 3.330299 13 H 3.429963 2.141502 1.086359 2.746106 3.516815 14 H 2.740924 2.133605 1.086214 2.502395 3.281728 15 H 3.464866 3.281728 2.502395 1.086214 2.133605 16 H 4.169862 3.516815 2.746106 1.086359 2.141502 6 7 8 9 10 6 C 0.000000 7 H 2.556531 0.000000 8 H 3.362542 2.454145 0.000000 9 H 2.150609 3.797974 3.239119 0.000000 10 H 1.089167 3.029184 4.103794 3.080847 0.000000 11 H 1.088730 2.593845 3.797974 2.454145 1.813992 12 H 2.422123 1.813992 3.080847 4.103794 2.268983 13 H 4.169862 4.292884 2.443772 3.847315 4.555659 14 H 3.464866 3.797206 3.077951 4.065520 3.422131 15 H 2.740924 4.479739 4.065520 3.077951 2.601775 16 H 3.429963 5.049718 3.847315 2.443772 3.816910 11 12 13 14 15 11 H 0.000000 12 H 3.029184 0.000000 13 H 5.049718 3.816910 0.000000 14 H 4.479739 2.601775 1.835990 0.000000 15 H 3.797206 3.422131 3.050894 2.177958 0.000000 16 H 4.292884 4.555659 2.725992 3.050894 1.835990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.4418119 3.5741964 2.2827858 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2523312628 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.547318002 A.U. after 12 cycles Convg = 0.3151D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D+02 7.52D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.01D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 8.44D-02 6.06D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.21D-05 2.05D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.28D-08 4.81D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.13D-11 1.23D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.58D-14 2.44D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 68.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000860157 -0.000952302 -0.016710242 2 6 0.000424520 0.001595807 -0.000568346 3 6 -0.000095394 -0.000593135 0.013453454 4 6 -0.000095394 -0.000593135 -0.013453454 5 6 0.000424520 0.001595807 0.000568346 6 6 -0.000860157 -0.000952302 0.016710242 7 1 -0.000096447 0.000107497 -0.000625797 8 1 -0.000018397 0.000010087 0.000170226 9 1 -0.000018397 0.000010087 -0.000170226 10 1 0.000302746 -0.000100441 -0.000313505 11 1 -0.000096447 0.000107497 0.000625797 12 1 0.000302746 -0.000100441 0.000313505 13 1 0.000013061 0.000007407 0.000795292 14 1 0.000330068 -0.000074920 -0.000354257 15 1 0.000330068 -0.000074920 0.000354257 16 1 0.000013061 0.000007407 -0.000795292 ------------------------------------------------------------------- Cartesian Forces: Max 0.016710242 RMS 0.004410214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30222 NET REACTION COORDINATE UP TO THIS POINT = 0.90661 # 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 -0.188729 -1.226005 1.006252 2 6 0 0.404460 0.011313 1.426380 3 6 0 -0.183557 1.215162 1.186387 4 6 0 -0.183557 1.215162 -1.186387 5 6 0 0.404460 0.011313 -1.426380 6 6 0 -0.188729 -1.226005 -1.006252 7 1 0 0.330125 -2.142416 1.285549 8 1 0 1.477581 0.001941 1.622815 9 1 0 1.477581 0.001941 -1.622815 10 1 0 -1.267410 -1.307941 -1.139784 11 1 0 0.330125 -2.142416 -1.285549 12 1 0 -1.267410 -1.307941 1.139784 13 1 0 0.338339 2.148530 1.377587 14 1 0 -1.261719 1.294282 1.082549 15 1 0 -1.261719 1.294282 -1.082549 16 1 0 0.338339 2.148530 -1.377587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435039 0.000000 3 C 2.447810 1.361107 0.000000 4 C 3.281310 2.936251 2.372774 0.000000 5 C 2.792943 2.852761 2.936251 1.361107 0.000000 6 C 2.012504 2.792943 3.281310 2.447810 1.435039 7 H 1.089507 2.159609 3.398093 4.200913 3.463905 8 H 2.159766 1.090992 2.102797 3.481795 3.232533 9 H 3.346107 3.232533 3.481795 2.102797 1.090992 10 H 2.403277 3.334784 3.598870 2.746445 2.148888 11 H 2.522176 3.463905 4.200913 3.398093 2.159609 12 H 1.089999 2.148888 2.746445 3.598870 3.334784 13 H 3.435575 2.138795 1.086327 2.778041 3.526230 14 H 2.740251 2.130817 1.086036 2.513318 3.273666 15 H 3.444742 3.273666 2.513318 1.086036 2.130817 16 H 4.165090 3.526230 2.778041 1.086327 2.138795 6 7 8 9 10 6 C 0.000000 7 H 2.522176 0.000000 8 H 3.346107 2.455335 0.000000 9 H 2.159766 3.791240 3.245629 0.000000 10 H 1.089999 3.021707 4.108859 3.079624 0.000000 11 H 1.089507 2.571098 3.791240 2.455335 1.808236 12 H 2.403277 1.808236 3.079624 4.108859 2.279569 13 H 4.165090 4.291940 2.442509 3.861104 4.567579 14 H 3.444742 3.792897 3.076653 4.061145 3.422041 15 H 2.740251 4.466850 4.061145 3.076653 2.602859 16 H 3.435575 5.050205 3.861104 2.442509 3.818661 11 12 13 14 15 11 H 0.000000 12 H 3.021707 0.000000 13 H 5.050205 3.818661 0.000000 14 H 4.466850 2.602859 1.837654 0.000000 15 H 3.792897 3.422041 3.056501 2.165099 0.000000 16 H 4.291940 4.567579 2.755174 3.056501 1.837654 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.4415495 3.5781236 2.2841435 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3245734852 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.550387975 A.U. after 12 cycles Convg = 0.3099D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D+02 6.93D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+01 6.78D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.08D-02 5.04D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.71D-05 1.89D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.80D-08 4.51D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.91D-11 1.03D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.45D-14 2.06D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 67.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000973129 -0.001010524 -0.021433325 2 6 0.000561649 0.001717401 -0.000976765 3 6 -0.000143187 -0.000640730 0.016301171 4 6 -0.000143187 -0.000640730 -0.016301171 5 6 0.000561649 0.001717401 0.000976765 6 6 -0.000973129 -0.001010524 0.021433325 7 1 -0.000115377 0.000145049 -0.000851771 8 1 -0.000034699 -0.000020712 0.000269610 9 1 -0.000034699 -0.000020712 -0.000269610 10 1 0.000351735 -0.000127223 -0.000289206 11 1 -0.000115377 0.000145049 0.000851771 12 1 0.000351735 -0.000127223 0.000289206 13 1 -0.000007206 -0.000000387 0.001123196 14 1 0.000360214 -0.000062875 -0.000388457 15 1 0.000360214 -0.000062875 0.000388457 16 1 -0.000007206 -0.000000387 -0.001123196 ------------------------------------------------------------------- Cartesian Forces: Max 0.021433325 RMS 0.005531492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30223 NET REACTION COORDINATE UP TO THIS POINT = 1.20884 # 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 -0.189623 -1.227088 0.980686 2 6 0 0.405068 0.013314 1.425079 3 6 0 -0.183522 1.214361 1.205388 4 6 0 -0.183522 1.214361 -1.205388 5 6 0 0.405068 0.013314 -1.425079 6 6 0 -0.189623 -1.227088 -0.980686 7 1 0 0.328712 -2.140649 1.273203 8 1 0 1.477101 0.001404 1.626883 9 1 0 1.477101 0.001404 -1.626883 10 1 0 -1.265105 -1.309827 -1.143536 11 1 0 0.328712 -2.140649 -1.273203 12 1 0 -1.265105 -1.309827 1.143536 13 1 0 0.338101 2.148403 1.394172 14 1 0 -1.258916 1.293676 1.077120 15 1 0 -1.258916 1.293676 -1.077120 16 1 0 0.338101 2.148403 -1.394172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445593 0.000000 3 C 2.451775 1.355440 0.000000 4 C 3.277138 2.950985 2.410776 0.000000 5 C 2.771274 2.850159 2.950985 1.355440 0.000000 6 C 1.961371 2.771274 3.277138 2.451775 1.445593 7 H 1.090335 2.160660 3.394566 4.202605 3.453420 8 H 2.169039 1.090927 2.099189 3.500099 3.234791 9 H 3.329651 3.234791 3.500099 2.099189 1.090927 10 H 2.382400 3.337360 3.613696 2.746849 2.149290 11 H 2.486620 3.453420 4.202605 3.394566 2.160660 12 H 1.090885 2.149290 2.746849 3.613696 3.337360 13 H 3.441424 2.136363 1.086353 2.811092 3.537127 14 H 2.739879 2.128202 1.085917 2.524402 3.266370 15 H 3.425230 3.266370 2.524402 1.085917 2.128202 16 H 4.160815 3.537127 2.811092 1.086353 2.136363 6 7 8 9 10 6 C 0.000000 7 H 2.486620 0.000000 8 H 3.329651 2.456069 0.000000 9 H 2.169039 3.783872 3.253766 0.000000 10 H 1.090885 3.011835 4.112693 3.077767 0.000000 11 H 1.090335 2.546406 3.783872 2.456069 1.802036 12 H 2.382400 1.802036 3.077767 4.112693 2.287073 13 H 4.160815 4.290767 2.441533 3.877332 4.579257 14 H 3.425230 3.788614 3.075385 4.058003 3.421927 15 H 2.739879 4.454118 4.058003 3.075385 2.604357 16 H 3.441424 5.050836 3.877332 2.441533 3.820006 11 12 13 14 15 11 H 0.000000 12 H 3.011835 0.000000 13 H 5.050836 3.820006 0.000000 14 H 4.454118 2.604357 1.838897 0.000000 15 H 3.788614 3.421927 3.064034 2.154240 0.000000 16 H 4.290767 4.579257 2.788344 3.064034 1.838897 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.4416588 3.5827000 2.2857846 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4220607995 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554078362 A.U. after 12 cycles Convg = 0.3747D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.68D+01 6.27D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D+01 6.56D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.94D-02 4.29D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.65D-05 1.68D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.19D-08 4.50D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.69D-11 8.69D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D-14 1.91D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 66.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001019456 -0.000909900 -0.025138601 2 6 0.000679843 0.001616735 -0.001466326 3 6 -0.000236127 -0.000624067 0.018324841 4 6 -0.000236127 -0.000624067 -0.018324841 5 6 0.000679843 0.001616735 0.001466326 6 6 -0.001019456 -0.000909900 0.025138601 7 1 -0.000120891 0.000183484 -0.001071964 8 1 -0.000056451 -0.000071122 0.000372372 9 1 -0.000056451 -0.000071122 -0.000372372 10 1 0.000406044 -0.000144811 -0.000203919 11 1 -0.000120891 0.000183484 0.001071964 12 1 0.000406044 -0.000144811 0.000203919 13 1 -0.000037073 -0.000019543 0.001474198 14 1 0.000384111 -0.000030776 -0.000369720 15 1 0.000384111 -0.000030776 0.000369720 16 1 -0.000037073 -0.000019543 -0.001474198 ------------------------------------------------------------------- Cartesian Forces: Max 0.025138601 RMS 0.006387878 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30224 NET REACTION COORDINATE UP TO THIS POINT = 1.51108 # 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 -0.190454 -1.227882 0.954904 2 6 0 0.405719 0.014892 1.423425 3 6 0 -0.183626 1.213698 1.223900 4 6 0 -0.183626 1.213698 -1.223900 5 6 0 0.405719 0.014892 -1.423425 6 6 0 -0.190454 -1.227882 -0.954904 7 1 0 0.327469 -2.138629 1.259808 8 1 0 1.476415 0.000256 1.631685 9 1 0 1.476415 0.000256 -1.631685 10 1 0 -1.262183 -1.311651 -1.145654 11 1 0 0.327469 -2.138629 -1.259808 12 1 0 -1.262183 -1.311651 1.145654 13 1 0 0.337515 2.148004 1.413074 14 1 0 -1.255933 1.293594 1.072790 15 1 0 -1.255933 1.293594 -1.072790 16 1 0 0.337515 2.148004 -1.413074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455824 0.000000 3 C 2.456363 1.350656 0.000000 4 C 3.272392 2.965265 2.447801 0.000000 5 C 2.748883 2.846850 2.965265 1.350656 0.000000 6 C 1.909807 2.748883 3.272392 2.456363 1.455824 7 H 1.091179 2.161145 3.391254 4.203347 3.441441 8 H 2.178258 1.090861 2.096298 3.518884 3.237329 9 H 3.313188 3.237329 3.518884 2.096298 1.090861 10 H 2.359654 3.337931 3.627046 2.747144 2.149133 11 H 2.450031 3.441441 4.203347 3.391254 2.161145 12 H 1.091791 2.149133 2.747144 3.627046 3.337931 13 H 3.447503 2.134227 1.086417 2.845725 3.549725 14 H 2.739889 2.125820 1.085846 2.535944 3.259947 15 H 3.406557 3.259947 2.535944 1.085846 2.125820 16 H 4.157244 3.549725 2.845725 1.086417 2.134227 6 7 8 9 10 6 C 0.000000 7 H 2.450031 0.000000 8 H 3.313188 2.456258 0.000000 9 H 2.178258 3.775664 3.263369 0.000000 10 H 1.091791 2.999523 4.115171 3.075264 0.000000 11 H 1.091179 2.519616 3.775664 2.456258 1.795527 12 H 2.359654 1.795527 3.075264 4.115171 2.291308 13 H 4.157244 4.289384 2.440841 3.896212 4.590789 14 H 3.406557 3.784481 3.074218 4.056185 3.421818 15 H 2.739889 4.441659 4.056185 3.074218 2.606272 16 H 3.447503 5.051695 3.896212 2.440841 3.820964 11 12 13 14 15 11 H 0.000000 12 H 2.999523 0.000000 13 H 5.051695 3.820964 0.000000 14 H 4.441659 2.606272 1.839806 0.000000 15 H 3.784481 3.421818 3.073860 2.145580 0.000000 16 H 4.289384 4.590789 2.826148 3.073860 1.839806 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.4423543 3.5874383 2.2875659 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5447374572 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558221068 A.U. after 12 cycles Convg = 0.4343D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.28D+01 5.82D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D+01 6.37D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.06D-02 3.77D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.78D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.54D-08 4.33D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.48D-11 8.54D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.30D-14 1.57D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 65.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000992573 -0.000662057 -0.027519397 2 6 0.000757760 0.001341719 -0.001999078 3 6 -0.000351966 -0.000577259 0.019612382 4 6 -0.000351966 -0.000577259 -0.019612382 5 6 0.000757760 0.001341719 0.001999078 6 6 -0.000992573 -0.000662057 0.027519397 7 1 -0.000112377 0.000219328 -0.001264148 8 1 -0.000083321 -0.000137165 0.000467195 9 1 -0.000083321 -0.000137165 -0.000467195 10 1 0.000455380 -0.000150845 -0.000075050 11 1 -0.000112377 0.000219328 0.001264148 12 1 0.000455380 -0.000150845 0.000075050 13 1 -0.000072932 -0.000051063 0.001830509 14 1 0.000400029 0.000017342 -0.000307737 15 1 0.000400029 0.000017342 0.000307737 16 1 -0.000072932 -0.000051063 -0.001830509 ------------------------------------------------------------------- Cartesian Forces: Max 0.027519397 RMS 0.006940120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30224 NET REACTION COORDINATE UP TO THIS POINT = 1.81332 # 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 -0.191199 -1.228348 0.929170 2 6 0 0.406388 0.016052 1.421387 3 6 0 -0.183860 1.213133 1.242171 4 6 0 -0.183860 1.213133 -1.242171 5 6 0 0.406388 0.016052 -1.421387 6 6 0 -0.191199 -1.228348 -0.929170 7 1 0 0.326458 -2.136359 1.245406 8 1 0 1.475485 -0.001586 1.637166 9 1 0 1.475485 -0.001586 -1.637166 10 1 0 -1.258745 -1.313366 -1.146130 11 1 0 0.326458 -2.136359 -1.245406 12 1 0 -1.258745 -1.313366 1.146130 13 1 0 0.336580 2.147250 1.434674 14 1 0 -1.252813 1.294096 1.069607 15 1 0 -1.252813 1.294096 -1.069607 16 1 0 0.336580 2.147250 -1.434674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465577 0.000000 3 C 2.461473 1.346668 0.000000 4 C 3.267355 2.979252 2.484343 0.000000 5 C 2.725942 2.842774 2.979252 1.346668 0.000000 6 C 1.858341 2.725942 3.267355 2.461473 1.465577 7 H 1.091998 2.161072 3.388146 4.203280 3.427980 8 H 2.187245 1.090798 2.094036 3.538298 3.240066 9 H 3.296796 3.240066 3.538298 2.094036 1.090798 10 H 2.335327 3.336490 3.639033 2.747326 2.148438 11 H 2.412723 3.427980 4.203280 3.388146 2.161072 12 H 1.092682 2.148438 2.747326 3.639033 3.336490 13 H 3.453801 2.132383 1.086503 2.882522 3.564262 14 H 2.740341 2.123698 1.085815 2.548242 3.254443 15 H 3.388931 3.254443 2.548242 1.085815 2.123698 16 H 4.154632 3.564262 2.882522 1.086503 2.132383 6 7 8 9 10 6 C 0.000000 7 H 2.412723 0.000000 8 H 3.296796 2.455809 0.000000 9 H 2.187245 3.766529 3.274332 0.000000 10 H 1.092682 2.984900 4.116250 3.072116 0.000000 11 H 1.091998 2.490811 3.766529 2.455809 1.788866 12 H 2.335327 1.788866 3.072116 4.116250 2.292260 13 H 4.154632 4.287800 2.440410 3.918009 4.602334 14 H 3.388931 3.780612 3.073195 4.055739 3.421752 15 H 2.740341 4.429605 4.055739 3.073195 2.608592 16 H 3.453801 5.052943 3.918009 2.440410 3.821542 11 12 13 14 15 11 H 0.000000 12 H 2.984900 0.000000 13 H 5.052943 3.821542 0.000000 14 H 4.429605 2.608592 1.840466 0.000000 15 H 3.780612 3.421752 3.086335 2.139214 0.000000 16 H 4.287800 4.602334 2.869347 3.086335 1.840466 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.4438570 3.5916553 2.2892672 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6904948684 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.562626726 A.U. after 12 cycles Convg = 0.4511D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.92D+01 5.67D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.58D+00 6.22D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.42D-02 3.37D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 3.98D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.90D-08 4.00D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.26D-11 9.13D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.27D-14 1.44D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 63.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000898758 -0.000301570 -0.028306809 2 6 0.000788514 0.000959971 -0.002519197 3 6 -0.000470220 -0.000530656 0.020267861 4 6 -0.000470220 -0.000530656 -0.020267861 5 6 0.000788514 0.000959971 0.002519197 6 6 -0.000898758 -0.000301570 0.028306809 7 1 -0.000091182 0.000248799 -0.001400041 8 1 -0.000113782 -0.000212679 0.000544770 9 1 -0.000113782 -0.000212679 -0.000544770 10 1 0.000489107 -0.000144543 0.000072994 11 1 -0.000091182 0.000248799 0.001400041 12 1 0.000489107 -0.000144543 -0.000072994 13 1 -0.000111085 -0.000095928 0.002170861 14 1 0.000407405 0.000076607 -0.000213086 15 1 0.000407406 0.000076607 0.000213086 16 1 -0.000111085 -0.000095928 -0.002170861 ------------------------------------------------------------------- Cartesian Forces: Max 0.028306809 RMS 0.007155868 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30224 NET REACTION COORDINATE UP TO THIS POINT = 2.11556 # 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 -0.191842 -1.228448 0.903829 2 6 0 0.407063 0.016810 1.418941 3 6 0 -0.184215 1.212621 1.260540 4 6 0 -0.184215 1.212621 -1.260540 5 6 0 0.407063 0.016810 -1.418941 6 6 0 -0.191842 -1.228448 -0.903829 7 1 0 0.325738 -2.133838 1.230162 8 1 0 1.474270 -0.004215 1.643304 9 1 0 1.474270 -0.004215 -1.643304 10 1 0 -1.254910 -1.314925 -1.145036 11 1 0 0.325738 -2.133838 -1.230162 12 1 0 -1.254910 -1.314925 1.145036 13 1 0 0.335293 2.146020 1.459483 14 1 0 -1.249565 1.295252 1.067642 15 1 0 -1.249565 1.295252 -1.067642 16 1 0 0.335293 2.146020 -1.459483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474685 0.000000 3 C 2.467006 1.343378 0.000000 4 C 3.262418 2.993191 2.521081 0.000000 5 C 2.702706 2.837883 2.993191 1.343378 0.000000 6 C 1.807658 2.702706 3.262418 2.467006 1.474685 7 H 1.092755 2.160449 3.385228 4.202671 3.413158 8 H 2.195792 1.090740 2.092313 3.558592 3.242949 9 H 3.280635 3.242949 3.558592 2.092313 1.090740 10 H 2.309857 3.333114 3.649887 2.747402 2.147253 11 H 2.375192 3.413158 4.202671 3.385228 2.160449 12 H 1.093513 2.147253 2.747402 3.649887 3.333114 13 H 3.460297 2.130804 1.086600 2.922267 3.581062 14 H 2.741291 2.121848 1.085821 2.561685 3.249912 15 H 3.372616 3.249912 2.561685 1.085821 2.121848 16 H 4.153330 3.581062 2.922267 1.086600 2.130804 6 7 8 9 10 6 C 0.000000 7 H 2.375192 0.000000 8 H 3.280635 2.454609 0.000000 9 H 2.195792 3.756491 3.286608 0.000000 10 H 1.093513 2.968270 4.115972 3.068331 0.000000 11 H 1.092755 2.460323 3.756491 2.454609 1.782221 12 H 2.309857 1.782221 3.068331 4.115972 2.290072 13 H 4.153330 4.286008 2.440199 3.943104 4.614152 14 H 3.372616 3.777122 3.072341 4.056738 3.421841 15 H 2.741291 4.418161 4.056738 3.072341 2.611330 16 H 3.460297 5.054846 3.943104 2.440199 3.821748 11 12 13 14 15 11 H 0.000000 12 H 2.968270 0.000000 13 H 5.054846 3.821748 0.000000 14 H 4.418161 2.611330 1.840956 0.000000 15 H 3.777122 3.421841 3.101925 2.135284 0.000000 16 H 4.286008 4.614152 2.918966 3.101925 1.840956 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.4463900 3.5943658 2.2905502 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8535370471 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.567088379 A.U. after 12 cycles Convg = 0.4396D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.60D+01 5.54D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.08D+00 6.66D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.96D-02 3.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 3.47D-05 1.07D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.30D-08 3.63D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.99D-11 9.01D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.17D-14 1.44D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 62.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000752159 0.000121922 -0.027283600 2 6 0.000776818 0.000545544 -0.002948860 3 6 -0.000574290 -0.000506415 0.020387621 4 6 -0.000574290 -0.000506415 -0.020387621 5 6 0.000776818 0.000545544 0.002948860 6 6 -0.000752159 0.000121922 0.027283600 7 1 -0.000059977 0.000267959 -0.001449665 8 1 -0.000144925 -0.000289623 0.000597366 9 1 -0.000144925 -0.000289623 -0.000597366 10 1 0.000496653 -0.000126875 0.000211425 11 1 -0.000059977 0.000267959 0.001449665 12 1 0.000496653 -0.000126875 -0.000211425 13 1 -0.000147808 -0.000154962 0.002471262 14 1 0.000405688 0.000142451 -0.000092780 15 1 0.000405688 0.000142451 0.000092780 16 1 -0.000147808 -0.000154962 -0.002471262 ------------------------------------------------------------------- Cartesian Forces: Max 0.027283600 RMS 0.007012210 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= -0.0008185819 Current lowest Hessian eigenvalue = 0.0003861419 Pt 8 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30223 NET REACTION COORDINATE UP TO THIS POINT = 2.41779 # 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 -0.192372 -1.228151 0.879372 2 6 0 0.407741 0.017199 1.416085 3 6 0 -0.184693 1.212109 1.279472 4 6 0 -0.184693 1.212109 -1.279472 5 6 0 0.407741 0.017199 -1.416085 6 6 0 -0.192372 -1.228151 -0.879372 7 1 0 0.325369 -2.131067 1.214402 8 1 0 1.472732 -0.007741 1.650109 9 1 0 1.472732 -0.007741 -1.650109 10 1 0 -1.250830 -1.316279 -1.142544 11 1 0 0.325369 -2.131067 -1.214402 12 1 0 -1.250830 -1.316279 1.142544 13 1 0 0.333645 2.144128 1.488241 14 1 0 -1.246177 1.297177 1.067082 15 1 0 -1.246177 1.297177 -1.067082 16 1 0 0.333645 2.144128 -1.488241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482934 0.000000 3 C 2.472854 1.340690 0.000000 4 C 3.258149 3.007459 2.558944 0.000000 5 C 2.679581 2.832169 3.007459 1.340690 0.000000 6 C 1.758744 2.679581 3.258149 2.472854 1.482934 7 H 1.093416 2.159285 3.382488 4.201952 3.397248 8 H 2.203635 1.090686 2.091044 3.580159 3.245978 9 H 3.265003 3.245978 3.580159 2.091044 1.090686 10 H 2.283910 3.328003 3.659994 2.747389 2.145658 11 H 2.338205 3.397248 4.201952 3.382488 2.159285 12 H 1.094239 2.145658 2.747389 3.659994 3.328003 13 H 3.466941 2.129442 1.086700 2.966069 3.600614 14 H 2.742813 2.120281 1.085862 2.576878 3.246522 15 H 3.358046 3.246522 2.576878 1.085862 2.120281 16 H 4.153859 3.600614 2.966069 1.086700 2.129442 6 7 8 9 10 6 C 0.000000 7 H 2.338205 0.000000 8 H 3.265003 2.452508 0.000000 9 H 2.203635 3.745715 3.300219 0.000000 10 H 1.094239 2.950166 4.114484 3.063933 0.000000 11 H 1.093416 2.428804 3.745715 2.452508 1.775795 12 H 2.283910 1.775795 3.063933 4.114484 2.285088 13 H 4.153859 4.283964 2.440135 3.972065 4.626663 14 H 3.358046 3.774165 3.071677 4.059361 3.422371 15 H 2.742813 4.407696 4.059361 3.071677 2.614550 16 H 3.466941 5.057829 3.972065 2.440135 3.821581 11 12 13 14 15 11 H 0.000000 12 H 2.950166 0.000000 13 H 5.057829 3.821581 0.000000 14 H 4.407696 2.614550 1.841342 0.000000 15 H 3.774165 3.422371 3.121352 2.134164 0.000000 16 H 4.283964 4.626663 2.976481 3.121352 1.841342 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.4501867 3.5940958 2.2908877 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0216038328 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.571389817 A.U. after 11 cycles Convg = 0.6469D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.34D+01 5.43D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.65D+00 7.08D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.61D-02 3.03D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 3.12D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.74D-08 3.16D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.68D-11 8.01D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 9.98D-15 1.45D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000572781 0.000547103 -0.024340822 2 6 0.000735440 0.000172685 -0.003186203 3 6 -0.000651267 -0.000516746 0.020047069 4 6 -0.000651267 -0.000516746 -0.020047069 5 6 0.000735440 0.000172685 0.003186203 6 6 -0.000572781 0.000547103 0.024340822 7 1 -0.000022652 0.000272939 -0.001386562 8 1 -0.000172237 -0.000357585 0.000618365 9 1 -0.000172237 -0.000357585 -0.000618365 10 1 0.000469118 -0.000099737 0.000308704 11 1 -0.000022652 0.000272939 0.001386562 12 1 0.000469118 -0.000099737 -0.000308704 13 1 -0.000179440 -0.000228468 0.002703913 14 1 0.000393820 0.000209809 0.000050729 15 1 0.000393820 0.000209809 -0.000050729 16 1 -0.000179440 -0.000228468 -0.002703913 ------------------------------------------------------------------- Cartesian Forces: Max 0.024340822 RMS 0.006509166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30219 NET REACTION COORDINATE UP TO THIS POINT = 2.71998 # 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 -0.192781 -1.227424 0.856572 2 6 0 0.408438 0.017264 1.412871 3 6 0 -0.185300 1.211533 1.299590 4 6 0 -0.185300 1.211533 -1.299590 5 6 0 0.408438 0.017264 -1.412871 6 6 0 -0.192781 -1.227424 -0.856572 7 1 0 0.325416 -2.128054 1.198712 8 1 0 1.470846 -0.012275 1.657612 9 1 0 1.470846 -0.012275 -1.657612 10 1 0 -1.246709 -1.317364 -1.139003 11 1 0 0.325416 -2.128054 -1.198712 12 1 0 -1.246709 -1.317364 1.139003 13 1 0 0.331632 2.141296 1.521972 14 1 0 -1.242636 1.300046 1.068351 15 1 0 -1.242636 1.300046 -1.068351 16 1 0 0.331632 2.141296 -1.521972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490027 0.000000 3 C 2.478877 1.338520 0.000000 4 C 3.255395 3.022622 2.599180 0.000000 5 C 2.657269 2.825742 3.022622 1.338520 0.000000 6 C 1.713143 2.657269 3.255395 2.478877 1.490027 7 H 1.093949 2.157579 3.379918 4.201807 3.380776 8 H 2.210409 1.090634 2.090145 3.603549 3.249223 9 H 3.250440 3.249223 3.603549 2.090145 1.090634 10 H 2.258577 3.321566 3.669965 2.747308 2.143770 11 H 2.303010 3.380776 4.201807 3.379918 2.157579 12 H 1.094816 2.143770 2.747308 3.669965 3.321566 13 H 3.473620 2.128218 1.086799 3.015442 3.623633 14 H 2.745023 2.119025 1.085940 2.594791 3.244694 15 H 3.345986 3.244694 2.594791 1.085940 2.119025 16 H 4.157012 3.623633 3.015442 1.086799 2.128218 6 7 8 9 10 6 C 0.000000 7 H 2.303010 0.000000 8 H 3.250440 2.449310 0.000000 9 H 2.210409 3.734584 3.315223 0.000000 10 H 1.094816 2.931502 4.112106 3.058974 0.000000 11 H 1.093949 2.397424 3.734584 2.449310 1.769848 12 H 2.258577 1.769848 3.058974 4.112106 2.278005 13 H 4.157012 4.281575 2.440097 4.005675 4.640504 14 H 3.345986 3.771956 3.071222 4.063994 3.423925 15 H 2.745023 4.398890 4.063994 3.071222 2.618367 16 H 3.473620 5.062560 4.005675 2.440097 3.821015 11 12 13 14 15 11 H 0.000000 12 H 2.931502 0.000000 13 H 5.062560 3.821015 0.000000 14 H 4.398890 2.618367 1.841682 0.000000 15 H 3.771956 3.423925 3.145759 2.136702 0.000000 16 H 4.281575 4.640504 3.043945 3.145759 1.841682 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.4554918 3.5885932 2.2894500 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1710870105 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.575327155 A.U. after 11 cycles Convg = 0.2945D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.12D+01 5.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.28D+00 7.16D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.34D-02 3.02D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.86D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.22D-08 2.61D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.34D-11 6.31D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 7.69D-15 1.31D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 60.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000387892 0.000901321 -0.019623425 2 6 0.000682515 -0.000087970 -0.003108952 3 6 -0.000689610 -0.000562027 0.019296776 4 6 -0.000689610 -0.000562027 -0.019296776 5 6 0.000682515 -0.000087970 0.003108952 6 6 -0.000387892 0.000901321 0.019623425 7 1 0.000014771 0.000260539 -0.001196865 8 1 -0.000189301 -0.000403179 0.000602556 9 1 -0.000189301 -0.000403179 -0.000602556 10 1 0.000402696 -0.000065029 0.000336198 11 1 0.000014771 0.000260539 0.001196865 12 1 0.000402696 -0.000065029 -0.000336198 13 1 -0.000202699 -0.000314919 0.002835358 14 1 0.000369520 0.000271264 0.000217294 15 1 0.000369520 0.000271264 -0.000217294 16 1 -0.000202699 -0.000314919 -0.002835358 ------------------------------------------------------------------- Cartesian Forces: Max 0.019623425 RMS 0.005701301 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30208 NET REACTION COORDINATE UP TO THIS POINT = 3.02206 # 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 -0.193074 -1.226253 0.836651 2 6 0 0.409188 0.017080 1.409508 3 6 0 -0.186050 1.210815 1.321622 4 6 0 -0.186050 1.210815 -1.321622 5 6 0 0.409188 0.017080 -1.409508 6 6 0 -0.193074 -1.226253 -0.836651 7 1 0 0.325921 -2.124845 1.184129 8 1 0 1.468655 -0.017851 1.665790 9 1 0 1.468655 -0.017851 -1.665790 10 1 0 -1.242840 -1.318062 -1.135051 11 1 0 0.325921 -2.124845 -1.184129 12 1 0 -1.242840 -1.318062 1.135051 13 1 0 0.329280 2.137146 1.561790 14 1 0 -1.238979 1.304063 1.072263 15 1 0 -1.238979 1.304063 -1.072263 16 1 0 0.329280 2.137146 -1.561790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495581 0.000000 3 C 2.484864 1.336801 0.000000 4 C 3.255379 3.039470 2.643244 0.000000 5 C 2.637011 2.819015 3.039470 1.336801 0.000000 6 C 1.673302 2.637011 3.255379 2.484864 1.495581 7 H 1.094333 2.155359 3.377522 4.203277 3.364778 8 H 2.215637 1.090583 2.089527 3.629367 3.252867 9 H 3.237868 3.252867 3.629367 2.089527 1.090583 10 H 2.235631 3.314601 3.680661 2.747150 2.141758 11 H 2.271646 3.364778 4.203277 3.377522 2.155359 12 H 1.095208 2.141758 2.747150 3.680661 3.314601 13 H 3.480106 2.127030 1.086892 3.072087 3.650983 14 H 2.748077 2.118139 1.086063 2.616875 3.245298 15 H 3.337719 3.245298 2.616875 1.086063 2.118139 16 H 4.163872 3.650983 3.072087 1.086892 2.127030 6 7 8 9 10 6 C 0.000000 7 H 2.271646 0.000000 8 H 3.237868 2.444844 0.000000 9 H 2.215637 3.723883 3.331581 0.000000 10 H 1.095208 2.913847 4.109436 3.053594 0.000000 11 H 1.094333 2.368259 3.723883 2.444844 1.764743 12 H 2.235631 1.764743 3.053594 4.109436 2.270102 13 H 4.163872 4.278693 2.439878 4.044684 4.656498 14 H 3.337719 3.770787 3.070995 4.071323 3.427504 15 H 2.748077 4.392906 4.071323 3.070995 2.622879 16 H 3.480106 5.069976 4.044684 2.439878 3.819965 11 12 13 14 15 11 H 0.000000 12 H 2.913847 0.000000 13 H 5.069976 3.819965 0.000000 14 H 4.392906 2.622879 1.842037 0.000000 15 H 3.770787 3.427504 3.176743 2.144525 0.000000 16 H 4.278693 4.656498 3.123580 3.176743 1.842037 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.4624939 3.5745996 2.2849981 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2603337303 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.578753636 A.U. after 11 cycles Convg = 0.5434D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.95D+01 5.25D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.93D+00 6.92D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.12D-02 2.98D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.66D-05 9.84D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.79D-08 2.22D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D-11 5.30D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 6.01D-15 1.02D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 60.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231807 0.001109130 -0.013800013 2 6 0.000637426 -0.000181567 -0.002603029 3 6 -0.000677761 -0.000629017 0.018171678 4 6 -0.000677761 -0.000629017 -0.018171678 5 6 0.000637426 -0.000181567 0.002603029 6 6 -0.000231807 0.001109130 0.013800013 7 1 0.000042669 0.000229844 -0.000897867 8 1 -0.000187886 -0.000411409 0.000548427 9 1 -0.000187886 -0.000411409 -0.000548427 10 1 0.000303539 -0.000024870 0.000282698 11 1 0.000042669 0.000229844 0.000897867 12 1 0.000303539 -0.000024870 -0.000282698 13 1 -0.000215078 -0.000407450 0.002828222 14 1 0.000328898 0.000315339 0.000403264 15 1 0.000328898 0.000315339 -0.000403264 16 1 -0.000215078 -0.000407450 -0.002828222 ------------------------------------------------------------------- Cartesian Forces: Max 0.018171678 RMS 0.004743963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30183 NET REACTION COORDINATE UP TO THIS POINT = 3.32388 # 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 -0.193274 -1.224700 0.821169 2 6 0 0.410045 0.016781 1.406519 3 6 0 -0.186945 1.209880 1.346029 4 6 0 -0.186945 1.209880 -1.346029 5 6 0 0.410045 0.016781 -1.406519 6 6 0 -0.193274 -1.224700 -0.821169 7 1 0 0.326791 -2.121587 1.172188 8 1 0 1.466365 -0.024215 1.674398 9 1 0 1.466365 -0.024215 -1.674398 10 1 0 -1.239604 -1.318173 -1.131638 11 1 0 0.326791 -2.121587 -1.172188 12 1 0 -1.239604 -1.318173 1.131638 13 1 0 0.326712 2.131342 1.607896 14 1 0 -1.235400 1.309284 1.080012 15 1 0 -1.235400 1.309284 -1.080012 16 1 0 0.326712 2.131342 -1.607896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499301 0.000000 3 C 2.490522 1.335493 0.000000 4 C 3.259444 3.058824 2.692059 0.000000 5 C 2.620661 2.813037 3.058824 1.335493 0.000000 6 C 1.642339 2.620661 3.259444 2.490522 1.499301 7 H 1.094572 2.152780 3.375325 4.207614 3.351011 8 H 2.218911 1.090528 2.089079 3.657787 3.257228 9 H 3.228533 3.257228 3.657787 2.089079 1.090528 10 H 2.217431 3.308426 3.692963 2.746836 2.139861 11 H 2.246853 3.351011 4.207614 3.375325 2.152780 12 H 1.095415 2.139861 2.746836 3.692963 3.308426 13 H 3.486021 2.125763 1.086973 3.136656 3.683070 14 H 2.752109 2.117702 1.086234 2.644771 3.249752 15 H 3.334905 3.249752 2.644771 1.086234 2.117702 16 H 4.175376 3.683070 3.136656 1.086973 2.125763 6 7 8 9 10 6 C 0.000000 7 H 2.246853 0.000000 8 H 3.228533 2.439224 0.000000 9 H 2.218911 3.714922 3.348795 0.000000 10 H 1.095415 2.899429 4.107363 3.048145 0.000000 11 H 1.094572 2.344376 3.714922 2.439224 1.760885 12 H 2.217431 1.760885 3.048145 4.107363 2.263276 13 H 4.175376 4.275190 2.439192 4.088849 4.675205 14 H 3.334905 3.770917 3.071001 4.082221 3.434377 15 H 2.752109 4.391324 4.082221 3.071001 2.627967 16 H 3.486021 5.080972 4.088849 2.439192 3.818288 11 12 13 14 15 11 H 0.000000 12 H 2.899429 0.000000 13 H 5.080972 3.818288 0.000000 14 H 4.391324 2.627967 1.842453 0.000000 15 H 3.770917 3.434377 3.215714 2.160024 0.000000 16 H 4.275190 4.675205 3.215791 3.215714 1.842453 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.4711101 3.5485924 2.2761209 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2315360718 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.581638158 A.U. after 11 cycles Convg = 0.5252D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.83D+01 5.20D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.62D+00 6.42D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.93D-02 2.90D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.50D-05 9.37D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-08 2.09D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 9.57D-12 5.13D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.51D-15 9.01D-09. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 59.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135045 0.001134741 -0.008236044 2 6 0.000608972 -0.000108998 -0.001665014 3 6 -0.000611027 -0.000694659 0.016729882 4 6 -0.000611027 -0.000694659 -0.016729882 5 6 0.000608972 -0.000108998 0.001665014 6 6 -0.000135045 0.001134741 0.008236044 7 1 0.000049706 0.000185514 -0.000561976 8 1 -0.000160473 -0.000374077 0.000464232 9 1 -0.000160473 -0.000374077 -0.000464232 10 1 0.000193636 0.000016730 0.000175979 11 1 0.000049706 0.000185514 0.000561976 12 1 0.000193636 0.000016730 -0.000175979 13 1 -0.000214078 -0.000486420 0.002659191 14 1 0.000268309 0.000327168 0.000590259 15 1 0.000268309 0.000327168 -0.000590259 16 1 -0.000214078 -0.000486420 -0.002659191 ------------------------------------------------------------------- Cartesian Forces: Max 0.016729882 RMS 0.003882235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30152 NET REACTION COORDINATE UP TO THIS POINT = 3.62541 # 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 -0.193435 -1.222914 0.810918 2 6 0 0.411049 0.016535 1.404708 3 6 0 -0.187939 1.208685 1.372428 4 6 0 -0.187939 1.208685 -1.372428 5 6 0 0.411049 0.016535 -1.404708 6 6 0 -0.193435 -1.222914 -0.810918 7 1 0 0.327674 -2.118532 1.164063 8 1 0 1.464397 -0.030681 1.682846 9 1 0 1.464397 -0.030681 -1.682846 10 1 0 -1.237296 -1.317484 -1.129536 11 1 0 0.327674 -2.118532 -1.164063 12 1 0 -1.237296 -1.317484 1.129536 13 1 0 0.324177 2.123944 1.658161 14 1 0 -1.232293 1.315301 1.092571 15 1 0 -1.232293 1.315301 -1.092571 16 1 0 0.324177 2.123944 -1.658161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501407 0.000000 3 C 2.495595 1.334559 0.000000 4 C 3.267981 3.080988 2.744856 0.000000 5 C 2.609719 2.809415 3.080988 1.334559 0.000000 6 C 1.621835 2.609719 3.267981 2.495595 1.501407 7 H 1.094713 2.150203 3.373373 4.215449 3.341264 8 H 2.220379 1.090473 2.088684 3.687945 3.262631 9 H 3.223148 3.262631 3.687945 2.088684 1.090473 10 H 2.205437 3.304397 3.707088 2.746211 2.138310 11 H 2.230299 3.341264 4.215449 3.373373 2.150203 12 H 1.095494 2.138310 2.746211 3.707088 3.304397 13 H 3.491017 2.124372 1.087017 3.206935 3.718855 14 H 2.757008 2.117734 1.086445 2.679228 3.259412 15 H 3.338418 3.259412 2.679228 1.086445 2.117734 16 H 4.191149 3.718855 3.206935 1.087017 2.124372 6 7 8 9 10 6 C 0.000000 7 H 2.230299 0.000000 8 H 3.223148 2.433187 0.000000 9 H 2.220379 3.708929 3.365692 0.000000 10 H 1.095494 2.889880 4.106641 3.043215 0.000000 11 H 1.094713 2.328126 3.708929 2.433187 1.758409 12 H 2.205437 1.758409 3.043215 4.106641 2.259073 13 H 4.191149 4.271153 2.437852 4.135800 4.696049 14 H 3.338418 3.772243 3.071194 4.097163 3.445191 15 H 2.757008 4.395123 4.097163 3.071194 2.633049 16 H 3.491017 5.095445 4.135800 2.437852 3.815896 11 12 13 14 15 11 H 0.000000 12 H 2.889880 0.000000 13 H 5.095445 3.815896 0.000000 14 H 4.395123 2.633049 1.842930 0.000000 15 H 3.772243 3.445191 3.262365 2.185142 0.000000 16 H 4.271153 4.696049 3.316322 3.262365 1.842930 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.4808518 3.5095599 2.2622853 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0452003065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.584068377 A.U. after 11 cycles Convg = 0.4400D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.74D+01 5.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.32D+00 5.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.76D-02 2.79D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.38D-05 8.90D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.60D-08 1.99D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 9.02D-12 5.04D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.24D-15 9.48D-09. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 59.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097522 0.001048787 -0.004293009 2 6 0.000583614 0.000031401 -0.000534867 3 6 -0.000509836 -0.000746515 0.015100801 4 6 -0.000509836 -0.000746515 -0.015100801 5 6 0.000583614 0.000031401 0.000534867 6 6 -0.000097522 0.001048787 0.004293009 7 1 0.000033222 0.000139368 -0.000294523 8 1 -0.000109898 -0.000304645 0.000370528 9 1 -0.000109898 -0.000304645 -0.000370528 10 1 0.000104513 0.000053540 0.000078115 11 1 0.000033222 0.000139368 0.000294523 12 1 0.000104513 0.000053540 -0.000078115 13 1 -0.000196357 -0.000519647 0.002357626 14 1 0.000192265 0.000297712 0.000741670 15 1 0.000192265 0.000297712 -0.000741670 16 1 -0.000196357 -0.000519647 -0.002357626 ------------------------------------------------------------------- Cartesian Forces: Max 0.015100801 RMS 0.003265543 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30156 NET REACTION COORDINATE UP TO THIS POINT = 3.92697 # 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 -0.193602 -1.220990 0.804886 2 6 0 0.412194 0.016428 1.404640 3 6 0 -0.188966 1.207213 1.399897 4 6 0 -0.188966 1.207213 -1.399897 5 6 0 0.412194 0.016428 -1.404640 6 6 0 -0.193602 -1.220990 -0.804886 7 1 0 0.328117 -2.115856 1.159346 8 1 0 1.463142 -0.036573 1.690547 9 1 0 1.463142 -0.036573 -1.690547 10 1 0 -1.235877 -1.315911 -1.128647 11 1 0 0.328117 -2.115856 -1.159346 12 1 0 -1.235877 -1.315911 1.128647 13 1 0 0.321898 2.115502 1.709127 14 1 0 -1.230032 1.321269 1.109969 15 1 0 -1.230032 1.321269 -1.109969 16 1 0 0.321898 2.115502 -1.709127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502630 0.000000 3 C 2.500046 1.333936 0.000000 4 C 3.279826 3.105606 2.799794 0.000000 5 C 2.603881 2.809280 3.105606 1.333936 0.000000 6 C 1.609773 2.603881 3.279826 2.500046 1.502630 7 H 1.094814 2.147993 3.371651 4.226096 3.335825 8 H 2.220819 1.090433 2.088288 3.718509 3.269172 9 H 3.220999 3.269172 3.718509 2.088288 1.090433 10 H 2.198613 3.302849 3.722326 2.745132 2.137157 11 H 2.220627 3.335825 4.226096 3.371651 2.147993 12 H 1.095522 2.137157 2.745132 3.722326 3.302849 13 H 3.495078 2.122965 1.087012 3.279024 3.756303 14 H 2.762308 2.118101 1.086686 2.719606 3.274565 15 H 3.347229 3.274565 2.719606 1.086686 2.118101 16 H 4.209297 3.756303 3.279024 1.087012 2.122965 6 7 8 9 10 6 C 0.000000 7 H 2.220627 0.000000 8 H 3.220999 2.427730 0.000000 9 H 2.220819 3.705886 3.381094 0.000000 10 H 1.095522 2.884597 4.107221 3.039267 0.000000 11 H 1.094814 2.318692 3.705886 2.427730 1.756967 12 H 2.198613 1.756967 3.039267 4.107221 2.257294 13 H 4.209297 4.266930 2.436024 4.182302 4.717438 14 H 3.347229 3.774135 3.071481 4.115801 3.459213 15 H 2.762308 4.403572 4.115801 3.071481 2.637252 16 H 3.495078 5.112002 4.182302 2.436024 3.812901 11 12 13 14 15 11 H 0.000000 12 H 2.884597 0.000000 13 H 5.112002 3.812901 0.000000 14 H 4.403572 2.637252 1.843444 0.000000 15 H 3.774135 3.459213 3.314604 2.219938 0.000000 16 H 4.266930 4.717438 3.418253 3.314604 1.843444 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.4913530 3.4604286 2.2445115 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7185893333 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.586158187 A.U. after 11 cycles Convg = 0.3489D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.68D+01 5.14D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.06D+00 5.43D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.61D-02 2.71D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.28D-05 8.46D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.56D-08 1.98D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.80D-12 5.07D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.11D-15 1.00D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 58.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088316 0.000978870 -0.002143139 2 6 0.000546146 0.000125513 0.000436403 3 6 -0.000412535 -0.000797366 0.013437480 4 6 -0.000412535 -0.000797366 -0.013437480 5 6 0.000546146 0.000125513 -0.000436403 6 6 -0.000088316 0.000978870 0.002143139 7 1 0.000005274 0.000102656 -0.000141849 8 1 -0.000054055 -0.000232022 0.000284736 9 1 -0.000054055 -0.000232022 -0.000284736 10 1 0.000050092 0.000081489 0.000026977 11 1 0.000005274 0.000102656 0.000141849 12 1 0.000050092 0.000081489 -0.000026977 13 1 -0.000164351 -0.000495019 0.002003607 14 1 0.000117744 0.000235880 0.000829975 15 1 0.000117744 0.000235880 -0.000829975 16 1 -0.000164351 -0.000495019 -0.002003607 ------------------------------------------------------------------- Cartesian Forces: Max 0.013437480 RMS 0.002833274 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30189 NET REACTION COORDINATE UP TO THIS POINT = 4.22886 # 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 -0.193793 -1.218854 0.801371 2 6 0 0.413458 0.016419 1.406328 3 6 0 -0.189992 1.205430 1.427803 4 6 0 -0.189992 1.205430 -1.427803 5 6 0 0.413458 0.016419 -1.406328 6 6 0 -0.193793 -1.218854 -0.801371 7 1 0 0.327870 -2.113534 1.156665 8 1 0 1.462760 -0.041670 1.697194 9 1 0 1.462760 -0.041670 -1.697194 10 1 0 -1.235116 -1.313467 -1.128329 11 1 0 0.327870 -2.113534 -1.156665 12 1 0 -1.235116 -1.313467 1.128329 13 1 0 0.319942 2.106626 1.758462 14 1 0 -1.228764 1.326385 1.131551 15 1 0 -1.228764 1.326385 -1.131551 16 1 0 0.319942 2.106626 -1.758462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503538 0.000000 3 C 2.503913 1.333551 0.000000 4 C 3.293385 3.132122 2.855605 0.000000 5 C 2.601651 2.812655 3.132122 1.333551 0.000000 6 C 1.602743 2.601651 3.293385 2.503913 1.503538 7 H 1.094906 2.146243 3.370047 4.238298 3.333610 8 H 2.220907 1.090419 2.087922 3.748660 3.276623 9 H 3.220677 3.276623 3.748660 2.087922 1.090419 10 H 2.194778 3.303162 3.737772 2.743503 2.136276 11 H 2.215060 3.333610 4.238298 3.370047 2.146243 12 H 1.095539 2.136276 2.743503 3.737772 3.303162 13 H 3.498395 2.121723 1.086979 3.350294 3.793890 14 H 2.767386 2.118586 1.086943 2.764773 3.294500 15 H 3.359404 3.294500 2.764773 1.086943 2.118586 16 H 4.227941 3.793890 3.350294 1.086979 2.121723 6 7 8 9 10 6 C 0.000000 7 H 2.215060 0.000000 8 H 3.220677 2.423380 0.000000 9 H 2.220907 3.704741 3.394388 0.000000 10 H 1.095539 2.881706 4.108477 3.036381 0.000000 11 H 1.094906 2.313330 3.704741 2.423380 1.756085 12 H 2.194778 1.756085 3.036381 4.108477 2.256658 13 H 4.227941 4.262860 2.434125 4.226437 4.738017 14 H 3.359404 3.775816 3.071780 4.137351 3.475042 15 H 2.767386 4.414984 4.137351 3.071780 2.639862 16 H 3.498395 5.129111 4.226437 2.434125 3.809503 11 12 13 14 15 11 H 0.000000 12 H 2.881706 0.000000 13 H 5.129111 3.809503 0.000000 14 H 4.414984 2.639862 1.843986 0.000000 15 H 3.775816 3.475042 3.370377 2.263101 0.000000 16 H 4.262860 4.738017 3.516924 3.370377 1.843986 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5028608 3.4052339 2.2243871 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3020484884 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.587979505 A.U. after 11 cycles Convg = 0.2812D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.63D+01 5.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.82D+00 5.26D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.48D-02 2.66D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.20D-05 8.08D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.55D-08 1.97D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.75D-12 5.39D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.02D-15 1.04D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 58.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086773 0.000971045 -0.001120370 2 6 0.000504099 0.000154826 0.001074371 3 6 -0.000337957 -0.000857934 0.011841608 4 6 -0.000337957 -0.000857934 -0.011841608 5 6 0.000504099 0.000154826 -0.001074371 6 6 -0.000086773 0.000971045 0.001120370 7 1 -0.000021050 0.000078347 -0.000073425 8 1 -0.000008595 -0.000172814 0.000210197 9 1 -0.000008595 -0.000172814 -0.000210197 10 1 0.000020816 0.000101228 0.000012255 11 1 -0.000021050 0.000078347 0.000073425 12 1 0.000020816 0.000101228 -0.000012255 13 1 -0.000128862 -0.000436454 0.001666876 14 1 0.000058322 0.000161755 0.000857072 15 1 0.000058322 0.000161755 -0.000857072 16 1 -0.000128862 -0.000436454 -0.001666876 ------------------------------------------------------------------- Cartesian Forces: Max 0.011841608 RMS 0.002487960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30210 NET REACTION COORDINATE UP TO THIS POINT = 4.53096 # 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 -0.194019 -1.216379 0.799178 2 6 0 0.414839 0.016446 1.409441 3 6 0 -0.191013 1.203276 1.455848 4 6 0 -0.191013 1.203276 -1.455848 5 6 0 0.414839 0.016446 -1.409441 6 6 0 -0.194019 -1.216379 -0.799178 7 1 0 0.326882 -2.111437 1.154917 8 1 0 1.463256 -0.046024 1.702620 9 1 0 1.463256 -0.046024 -1.702620 10 1 0 -1.234818 -1.310164 -1.128087 11 1 0 0.326882 -2.111437 -1.154917 12 1 0 -1.234818 -1.310164 1.128087 13 1 0 0.318249 2.097679 1.805329 14 1 0 -1.228468 1.330142 1.156525 15 1 0 -1.228468 1.330142 -1.156525 16 1 0 0.318249 2.097679 -1.805329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504322 0.000000 3 C 2.507180 1.333333 0.000000 4 C 3.307549 3.159984 2.911695 0.000000 5 C 2.601646 2.818882 3.159984 1.333333 0.000000 6 C 1.598355 2.601646 3.307549 2.507180 1.504322 7 H 1.094997 2.144855 3.368397 4.251074 3.333400 8 H 2.220924 1.090429 2.087644 3.777999 3.284510 9 H 3.221069 3.284510 3.777999 2.087644 1.090429 10 H 2.192352 3.304590 3.752817 2.741229 2.135515 11 H 2.211550 3.333400 4.251074 3.368397 2.144855 12 H 1.095555 2.135515 2.741229 3.752817 3.304590 13 H 3.501105 2.120752 1.086942 3.419733 3.830875 14 H 2.771741 2.119015 1.087199 2.813698 3.318198 15 H 3.373370 3.318198 2.813698 1.087199 2.119015 16 H 4.246040 3.830875 3.419733 1.086942 2.120752 6 7 8 9 10 6 C 0.000000 7 H 2.211550 0.000000 8 H 3.221069 2.420177 0.000000 9 H 2.220924 3.704430 3.405241 0.000000 10 H 1.095555 2.879766 4.109813 3.034427 0.000000 11 H 1.094997 2.309834 3.704430 2.420177 1.755467 12 H 2.192352 1.755467 3.034427 4.109813 2.256175 13 H 4.246040 4.259081 2.432500 4.267577 4.757136 14 H 3.373370 3.776716 3.072041 4.161000 3.491520 15 H 2.771741 4.427905 4.161000 3.072041 2.640467 16 H 3.501105 5.145852 4.267577 2.432500 3.805794 11 12 13 14 15 11 H 0.000000 12 H 2.879766 0.000000 13 H 5.145852 3.805794 0.000000 14 H 4.427905 2.640467 1.844558 0.000000 15 H 3.776716 3.491520 3.428414 2.313050 0.000000 16 H 4.259081 4.757136 3.610657 3.428414 1.844558 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5158968 3.3469948 2.2031773 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8409835745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.589571972 A.U. after 10 cycles Convg = 0.5153D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.58D+01 5.10D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.60D+00 5.09D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.38D-02 2.60D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.13D-05 7.74D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.53D-08 1.95D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.76D-12 5.61D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 4.92D-15 1.04D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 58.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091864 0.000992362 -0.000636778 2 6 0.000472127 0.000154825 0.001393081 3 6 -0.000284151 -0.000918875 0.010363580 4 6 -0.000284151 -0.000918875 -0.010363580 5 6 0.000472127 0.000154825 -0.001393081 6 6 -0.000091864 0.000992362 0.000636778 7 1 -0.000041149 0.000063584 -0.000045784 8 1 0.000023350 -0.000127206 0.000144968 9 1 0.000023350 -0.000127206 -0.000144968 10 1 0.000004652 0.000115098 0.000012015 11 1 -0.000041149 0.000063584 0.000045784 12 1 0.000004652 0.000115098 -0.000012015 13 1 -0.000099042 -0.000371608 0.001379404 14 1 0.000016077 0.000091819 0.000841484 15 1 0.000016077 0.000091819 -0.000841484 16 1 -0.000099042 -0.000371608 -0.001379404 ------------------------------------------------------------------- Cartesian Forces: Max 0.010363580 RMS 0.002186526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30219 NET REACTION COORDINATE UP TO THIS POINT = 4.83315 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194305 -1.213491 0.797689 2 6 0 0.416369 0.016483 1.413554 3 6 0 -0.192042 1.200705 1.483883 4 6 0 -0.192042 1.200705 -1.483883 5 6 0 0.416369 0.016483 -1.413554 6 6 0 -0.194305 -1.213491 -0.797689 7 1 0 0.325170 -2.109444 1.153545 8 1 0 1.464604 -0.049698 1.706663 9 1 0 1.464604 -0.049698 -1.706663 10 1 0 -1.234878 -1.305984 -1.127727 11 1 0 0.325170 -2.109444 -1.153545 12 1 0 -1.234878 -1.305984 1.127727 13 1 0 0.316709 2.088793 1.849734 14 1 0 -1.229073 1.332313 1.184256 15 1 0 -1.229073 1.332313 -1.184256 16 1 0 0.316709 2.088793 -1.849734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505007 0.000000 3 C 2.509823 1.333227 0.000000 4 C 3.321734 3.188682 2.967767 0.000000 5 C 2.602951 2.827108 3.188682 1.333227 0.000000 6 C 1.595378 2.602951 3.321734 2.509823 1.505007 7 H 1.095088 2.143708 3.366559 4.263874 3.334348 8 H 2.220952 1.090454 2.087490 3.806254 3.292253 9 H 3.221517 3.292253 3.806254 2.087490 1.090454 10 H 2.190565 3.306606 3.767161 2.738219 2.134767 11 H 2.209049 3.334348 4.263874 3.366559 2.143708 12 H 1.095569 2.134767 2.738219 3.767161 3.306606 13 H 3.503286 2.120061 1.086911 3.487196 3.866970 14 H 2.775121 2.119308 1.087442 2.865610 3.344772 15 H 3.388210 3.344772 2.865610 1.087442 2.119308 16 H 4.263222 3.866970 3.487196 1.086911 2.120061 6 7 8 9 10 6 C 0.000000 7 H 2.209049 0.000000 8 H 3.221517 2.418016 0.000000 9 H 2.220952 3.704275 3.413326 0.000000 10 H 1.095569 2.878106 4.110866 3.033253 0.000000 11 H 1.095088 2.307089 3.704275 2.418016 1.754982 12 H 2.190565 1.754982 3.033253 4.110866 2.255454 13 H 4.263222 4.255578 2.431312 4.305667 4.774642 14 H 3.388210 3.776546 3.072256 4.186079 3.507977 15 H 2.775121 4.441471 4.186079 3.072256 2.638908 16 H 3.503286 5.161874 4.305667 2.431312 3.801740 11 12 13 14 15 11 H 0.000000 12 H 2.878106 0.000000 13 H 5.161874 3.801740 0.000000 14 H 4.441471 2.638908 1.845147 0.000000 15 H 3.776546 3.507977 3.488094 2.368511 0.000000 16 H 4.255578 4.774642 3.699469 3.488094 1.845147 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5308239 3.2876164 2.1816924 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3648787189 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.590963436 A.U. after 10 cycles Convg = 0.3983D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.54D+01 5.09D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.40D+00 4.93D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.28D-02 2.53D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.07D-05 7.45D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-08 1.94D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.75D-12 5.75D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 4.83D-15 9.98D-09. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 58.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104356 0.001003387 -0.000388476 2 6 0.000453038 0.000154736 0.001475365 3 6 -0.000243714 -0.000965745 0.009019333 4 6 -0.000243714 -0.000965745 -0.009019333 5 6 0.000453038 0.000154736 -0.001475365 6 6 -0.000104356 0.001003387 0.000388476 7 1 -0.000055316 0.000054327 -0.000033462 8 1 0.000044277 -0.000090651 0.000087271 9 1 0.000044277 -0.000090651 -0.000087271 10 1 -0.000004948 0.000124293 0.000014167 11 1 -0.000055316 0.000054327 0.000033462 12 1 -0.000004948 0.000124293 -0.000014167 13 1 -0.000077089 -0.000313787 0.001142721 14 1 -0.000011891 0.000033440 0.000804290 15 1 -0.000011891 0.000033440 -0.000804290 16 1 -0.000077089 -0.000313787 -0.001142721 ------------------------------------------------------------------- Cartesian Forces: Max 0.009019333 RMS 0.001915005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30222 NET REACTION COORDINATE UP TO THIS POINT = 5.13537 # 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 -0.194682 -1.210186 0.796615 2 6 0 0.418087 0.016546 1.418258 3 6 0 -0.193088 1.197693 1.511829 4 6 0 -0.193088 1.197693 -1.511829 5 6 0 0.418087 0.016546 -1.418258 6 6 0 -0.194682 -1.210186 -0.796615 7 1 0 0.322759 -2.107481 1.152338 8 1 0 1.466799 -0.052678 1.709077 9 1 0 1.466799 -0.052678 -1.709077 10 1 0 -1.235243 -1.300911 -1.127229 11 1 0 0.322759 -2.107481 -1.152338 12 1 0 -1.235243 -1.300911 1.127229 13 1 0 0.315252 2.079991 1.891914 14 1 0 -1.230542 1.332824 1.214442 15 1 0 -1.230542 1.332824 -1.214442 16 1 0 0.315252 2.079991 -1.891914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505589 0.000000 3 C 2.511855 1.333191 0.000000 4 C 3.335686 3.217771 3.023659 0.000000 5 C 2.604999 2.836516 3.217771 1.333191 0.000000 6 C 1.593230 2.604999 3.335686 2.511855 1.505589 7 H 1.095181 2.142730 3.364447 4.276454 3.335947 8 H 2.221020 1.090488 2.087476 3.833130 3.299214 9 H 3.221620 3.299214 3.833130 2.087476 1.090488 10 H 2.189103 3.308881 3.780705 2.734415 2.133984 11 H 2.207102 3.335947 4.276454 3.364447 2.142730 12 H 1.095583 2.133984 2.734415 3.780705 3.308881 13 H 3.504994 2.119606 1.086888 3.552791 3.902002 14 H 2.777497 2.119459 1.087663 2.920124 3.373673 15 H 3.403565 3.373673 2.920124 1.087663 2.119459 16 H 4.279426 3.902002 3.552791 1.086888 2.119606 6 7 8 9 10 6 C 0.000000 7 H 2.207102 0.000000 8 H 3.221620 2.416816 0.000000 9 H 2.221020 3.703881 3.418154 0.000000 10 H 1.095583 2.876517 4.111416 3.032764 0.000000 11 H 1.095181 2.304676 3.703881 2.416816 1.754581 12 H 2.189103 1.754581 3.032764 4.111416 2.254457 13 H 4.279426 4.252288 2.430590 4.340677 4.790590 14 H 3.403565 3.775222 3.072446 4.212152 3.524202 15 H 2.777497 4.455344 4.212152 3.072446 2.635183 16 H 3.504994 5.177108 4.340677 2.430590 3.797272 11 12 13 14 15 11 H 0.000000 12 H 2.876517 0.000000 13 H 5.177108 3.797272 0.000000 14 H 4.455344 2.635183 1.845727 0.000000 15 H 3.775222 3.524202 3.549251 2.428883 0.000000 16 H 4.252288 4.790590 3.783828 3.549251 1.845727 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5477368 3.2282828 2.1604177 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8904851629 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.592176729 A.U. after 10 cycles Convg = 0.3075D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.50D+01 5.07D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.21D+00 4.78D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.20D-02 2.47D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.02D-05 7.19D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.51D-08 2.04D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.71D-12 5.81D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 4.73D-15 1.16D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 58.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121661 0.000985828 -0.000246597 2 6 0.000439700 0.000166370 0.001399993 3 6 -0.000210541 -0.000991933 0.007813758 4 6 -0.000210541 -0.000991933 -0.007813758 5 6 0.000439700 0.000166370 -0.001399993 6 6 -0.000121661 0.000985828 0.000246597 7 1 -0.000064572 0.000047839 -0.000026139 8 1 0.000056987 -0.000059220 0.000034303 9 1 0.000056987 -0.000059220 -0.000034303 10 1 -0.000010870 0.000128917 0.000015079 11 1 -0.000064572 0.000047839 0.000026139 12 1 -0.000010870 0.000128917 -0.000015079 13 1 -0.000060030 -0.000264598 0.000946666 14 1 -0.000029014 -0.000013202 0.000758795 15 1 -0.000029014 -0.000013202 -0.000758795 16 1 -0.000060030 -0.000264598 -0.000946666 ------------------------------------------------------------------- Cartesian Forces: Max 0.007813758 RMS 0.001669458 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30224 NET REACTION COORDINATE UP TO THIS POINT = 5.43761 # 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 -0.195186 -1.206512 0.795812 2 6 0 0.420024 0.016681 1.423167 3 6 0 -0.194157 1.194233 1.539647 4 6 0 -0.194157 1.194233 -1.539647 5 6 0 0.420024 0.016681 -1.423167 6 6 0 -0.195186 -1.206512 -0.795812 7 1 0 0.319687 -2.105512 1.151246 8 1 0 1.469865 -0.054866 1.709471 9 1 0 1.469865 -0.054866 -1.709471 10 1 0 -1.235888 -1.294967 -1.126640 11 1 0 0.319687 -2.105512 -1.151246 12 1 0 -1.235888 -1.294967 1.126640 13 1 0 0.313888 2.071286 1.932016 14 1 0 -1.232873 1.331647 1.247035 15 1 0 -1.232873 1.331647 -1.247035 16 1 0 0.313888 2.071286 -1.932016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506074 0.000000 3 C 2.513338 1.333197 0.000000 4 C 3.349320 3.246863 3.079295 0.000000 5 C 2.607403 2.846335 3.246863 1.333197 0.000000 6 C 1.591623 2.607403 3.349320 2.513338 1.506074 7 H 1.095276 2.141894 3.362024 4.288737 3.337870 8 H 2.221138 1.090529 2.087596 3.858236 3.304650 9 H 3.221044 3.304650 3.858236 2.087596 1.090529 10 H 2.187854 3.311190 3.793469 2.729816 2.133165 11 H 2.205523 3.337870 4.288737 3.362024 2.141894 12 H 1.095597 2.133165 2.729816 3.793469 3.311190 13 H 3.506290 2.119338 1.086869 3.616598 3.935724 14 H 2.778964 2.119487 1.087858 2.977149 3.404583 15 H 3.419395 3.404583 2.977149 1.087858 2.119487 16 H 4.294666 3.935724 3.616598 1.086869 2.119338 6 7 8 9 10 6 C 0.000000 7 H 2.205523 0.000000 8 H 3.221044 2.416541 0.000000 9 H 2.221138 3.702940 3.418942 0.000000 10 H 1.095597 2.874989 4.111262 3.032926 0.000000 11 H 1.095276 2.302493 3.702940 2.416541 1.754253 12 H 2.187854 1.754253 3.032926 4.111262 2.253280 13 H 4.294666 4.249150 2.430295 4.372326 4.805085 14 H 3.419395 3.772755 3.072630 4.238884 3.540260 15 H 2.778964 4.469481 4.238884 3.072630 2.629373 16 H 3.506290 5.191549 4.372326 2.430295 3.792373 11 12 13 14 15 11 H 0.000000 12 H 2.874989 0.000000 13 H 5.191549 3.792373 0.000000 14 H 4.469481 2.629373 1.846275 0.000000 15 H 3.772755 3.540260 3.611911 2.494071 0.000000 16 H 4.249150 4.805085 3.864032 3.611911 1.846275 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5665298 3.1698062 2.1396640 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4276122114 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.593232316 A.U. after 10 cycles Convg = 0.2571D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.45D+01 5.05D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.04D+00 4.74D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.13D-02 2.57D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.97D-05 7.15D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.49D-08 2.11D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.62D-12 5.80D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 4.61D-15 1.38D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 58.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000140611 0.000938835 -0.000159350 2 6 0.000425049 0.000192162 0.001224449 3 6 -0.000181620 -0.001000292 0.006752258 4 6 -0.000181620 -0.001000292 -0.006752258 5 6 0.000425049 0.000192162 -0.001224449 6 6 -0.000140611 0.000938835 0.000159350 7 1 -0.000069552 0.000042843 -0.000020490 8 1 0.000062837 -0.000030563 -0.000016299 9 1 0.000062837 -0.000030563 0.000016299 10 1 -0.000014320 0.000129201 0.000014434 11 1 -0.000069552 0.000042843 0.000020490 12 1 -0.000014320 0.000129201 -0.000014434 13 1 -0.000044964 -0.000222158 0.000783326 14 1 -0.000036819 -0.000050029 0.000709339 15 1 -0.000036819 -0.000050029 -0.000709339 16 1 -0.000044964 -0.000222158 -0.000783326 ------------------------------------------------------------------- Cartesian Forces: Max 0.006752258 RMS 0.001450163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30224 NET REACTION COORDINATE UP TO THIS POINT = 5.73985 # 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 -0.195846 -1.202538 0.795193 2 6 0 0.422196 0.016948 1.427906 3 6 0 -0.195250 1.190325 1.567324 4 6 0 -0.195250 1.190325 -1.567324 5 6 0 0.422196 0.016948 -1.427906 6 6 0 -0.195846 -1.202538 -0.795193 7 1 0 0.316018 -2.103512 1.150280 8 1 0 1.473827 -0.056110 1.707362 9 1 0 1.473827 -0.056110 -1.707362 10 1 0 -1.236791 -1.288217 -1.126028 11 1 0 0.316018 -2.103512 -1.150280 12 1 0 -1.236791 -1.288217 1.126028 13 1 0 0.312675 2.062693 1.970112 14 1 0 -1.236035 1.328769 1.282008 15 1 0 -1.236035 1.328769 -1.282008 16 1 0 0.312675 2.062693 -1.970112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506469 0.000000 3 C 2.514355 1.333226 0.000000 4 C 3.362630 3.275585 3.134647 0.000000 5 C 2.609845 2.855812 3.275585 1.333226 0.000000 6 C 1.590385 2.609845 3.362630 2.514355 1.506469 7 H 1.095375 2.141191 3.359268 4.300712 3.339860 8 H 2.221297 1.090578 2.087829 3.881106 3.307744 9 H 3.219455 3.307744 3.881106 2.087829 1.090578 10 H 2.186777 3.313348 3.805539 2.724467 2.132328 11 H 2.204228 3.339860 4.300712 3.359268 2.141191 12 H 1.095608 2.132328 2.724467 3.805539 3.313348 13 H 3.507245 2.119211 1.086854 3.678649 3.967820 14 H 2.779658 2.119409 1.088029 3.036625 3.437185 15 H 3.435735 3.437185 3.036625 1.088029 2.119409 16 H 4.308972 3.967820 3.678649 1.086854 2.119211 6 7 8 9 10 6 C 0.000000 7 H 2.204228 0.000000 8 H 3.219455 2.417171 0.000000 9 H 2.221297 3.701148 3.414723 0.000000 10 H 1.095608 2.873587 4.110187 3.033725 0.000000 11 H 1.095375 2.300560 3.701148 2.417171 1.753998 12 H 2.186777 1.753998 3.033725 4.110187 2.252056 13 H 4.308972 4.246104 2.430358 4.400161 4.818249 14 H 3.435735 3.769188 3.072812 4.265862 3.556298 15 H 2.779658 4.483910 4.265862 3.072812 2.621631 16 H 3.507245 5.205201 4.400161 2.430358 3.787073 11 12 13 14 15 11 H 0.000000 12 H 2.873587 0.000000 13 H 5.205201 3.787073 0.000000 14 H 4.483910 2.621631 1.846790 0.000000 15 H 3.769188 3.556298 3.676061 2.564015 0.000000 16 H 4.246104 4.818249 3.940223 3.676061 1.846790 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5870119 3.1128295 2.1196650 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9833584007 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.594150101 A.U. after 10 cycles Convg = 0.3110D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.41D+01 5.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.87D+00 4.74D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.06D-02 2.67D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.92D-05 7.08D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.46D-08 2.17D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.47D-12 5.74D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 4.45D-15 1.20D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 58.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158211 0.000870433 -0.000105037 2 6 0.000405660 0.000230215 0.000992693 3 6 -0.000155265 -0.000997682 0.005837652 4 6 -0.000155265 -0.000997682 -0.005837652 5 6 0.000405660 0.000230215 -0.000992693 6 6 -0.000158211 0.000870433 0.000105037 7 1 -0.000070843 0.000038912 -0.000015631 8 1 0.000061533 -0.000003921 -0.000064158 9 1 0.000061533 -0.000003921 0.000064158 10 1 -0.000015883 0.000125963 0.000012727 11 1 -0.000070843 0.000038912 0.000015631 12 1 -0.000015883 0.000125963 -0.000012727 13 1 -0.000031311 -0.000185639 0.000648141 14 1 -0.000035679 -0.000078281 0.000660196 15 1 -0.000035679 -0.000078281 -0.000660196 16 1 -0.000031311 -0.000185639 -0.000648141 ------------------------------------------------------------------- Cartesian Forces: Max 0.005837652 RMS 0.001258705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30223 NET REACTION COORDINATE UP TO THIS POINT = 6.04208 # 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 -0.196684 -1.198355 0.794694 2 6 0 0.424593 0.017420 1.432107 3 6 0 -0.196358 1.185975 1.594841 4 6 0 -0.196358 1.185975 -1.594841 5 6 0 0.424593 0.017420 -1.432107 6 6 0 -0.196684 -1.198355 -0.794694 7 1 0 0.311856 -2.101457 1.149468 8 1 0 1.478674 -0.056228 1.702248 9 1 0 1.478674 -0.056228 -1.702248 10 1 0 -1.237923 -1.280774 -1.125462 11 1 0 0.311856 -2.101457 -1.149468 12 1 0 -1.237923 -1.280774 1.125462 13 1 0 0.311705 2.054231 2.006213 14 1 0 -1.239972 1.324217 1.319353 15 1 0 -1.239972 1.324217 -1.319353 16 1 0 0.311705 2.054231 -2.006213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506781 0.000000 3 C 2.515007 1.333260 0.000000 4 C 3.375634 3.303560 3.189681 0.000000 5 C 2.612037 2.864214 3.303560 1.333260 0.000000 6 C 1.589389 2.612037 3.375634 2.515007 1.506781 7 H 1.095478 2.140615 3.356165 4.312391 3.341688 8 H 2.221471 1.090636 2.088142 3.901230 3.307672 9 H 3.216520 3.307672 3.901230 2.088142 1.090636 10 H 2.185857 3.315181 3.817034 2.718459 2.131501 11 H 2.203174 3.341688 4.312391 3.356165 2.140615 12 H 1.095618 2.131501 2.718459 3.817034 3.315181 13 H 3.507927 2.119184 1.086842 3.738928 3.997923 14 H 2.779763 2.119247 1.088179 3.098510 3.471171 15 H 3.452682 3.471171 3.098510 1.088179 2.119247 16 H 4.322367 3.997923 3.738928 1.086842 2.119184 6 7 8 9 10 6 C 0.000000 7 H 2.203174 0.000000 8 H 3.216520 2.418675 0.000000 9 H 2.221471 3.698204 3.404497 0.000000 10 H 1.095618 2.872394 4.107962 3.035143 0.000000 11 H 1.095478 2.298937 3.698204 2.418675 1.753828 12 H 2.185857 1.753828 3.035143 4.107962 2.250924 13 H 4.322367 4.243083 2.430689 4.423634 4.830216 14 H 3.452682 3.764608 3.072991 4.292638 3.572548 15 H 2.779763 4.498721 4.292638 3.072991 2.612197 16 H 3.507927 5.218052 4.423634 2.430689 3.781445 11 12 13 14 15 11 H 0.000000 12 H 2.872394 0.000000 13 H 5.218052 3.781445 0.000000 14 H 4.498721 2.612197 1.847268 0.000000 15 H 3.764608 3.572548 3.741660 2.638707 0.000000 16 H 4.243083 4.830216 4.012426 3.741660 1.847268 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6089579 3.0579072 2.1006163 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5637612019 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.594951091 A.U. after 10 cycles Convg = 0.3929D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.36D+01 5.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.71D+00 4.73D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.99D-02 2.77D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.94D-05 6.97D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.47D-08 2.19D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.25D-12 5.63D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 4.29D-15 1.12D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 59.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172915 0.000791429 -0.000072199 2 6 0.000380877 0.000276767 0.000741211 3 6 -0.000130112 -0.000990728 0.005070963 4 6 -0.000130112 -0.000990728 -0.005070963 5 6 0.000380877 0.000276767 -0.000741211 6 6 -0.000172915 0.000791429 0.000072199 7 1 -0.000069243 0.000035821 -0.000011375 8 1 0.000052619 0.000021016 -0.000108816 9 1 0.000052619 0.000021016 0.000108816 10 1 -0.000016071 0.000120192 0.000010347 11 1 -0.000069243 0.000035821 0.000011375 12 1 -0.000016071 0.000120192 -0.000010347 13 1 -0.000018910 -0.000154951 0.000537959 14 1 -0.000026245 -0.000099546 0.000623413 15 1 -0.000026245 -0.000099546 -0.000623413 16 1 -0.000018910 -0.000154951 -0.000537959 ------------------------------------------------------------------- Cartesian Forces: Max 0.005070963 RMS 0.001097246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30221 NET REACTION COORDINATE UP TO THIS POINT = 6.34430 # 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 -0.197713 -1.194070 0.794273 2 6 0 0.427167 0.018170 1.435414 3 6 0 -0.197452 1.181205 1.622135 4 6 0 -0.197452 1.181205 -1.622135 5 6 0 0.427167 0.018170 -1.435414 6 6 0 -0.197713 -1.194070 -0.794273 7 1 0 0.307352 -2.099328 1.148847 8 1 0 1.484363 -0.054990 1.693531 9 1 0 1.484363 -0.054990 -1.693531 10 1 0 -1.239253 -1.272821 -1.125007 11 1 0 0.307352 -2.099328 -1.148847 12 1 0 -1.239253 -1.272821 1.125007 13 1 0 0.311162 2.045936 2.040171 14 1 0 -1.244670 1.318031 1.359393 15 1 0 -1.244670 1.318031 -1.359393 16 1 0 0.311162 2.045936 -2.040171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507004 0.000000 3 C 2.515410 1.333291 0.000000 4 C 3.388357 3.330377 3.244270 0.000000 5 C 2.613715 2.870828 3.330377 1.333291 0.000000 6 C 1.588547 2.613715 3.388357 2.515410 1.507004 7 H 1.095585 2.140158 3.352720 4.323779 3.343136 8 H 2.221609 1.090706 2.088486 3.917949 3.303531 9 H 3.211862 3.303531 3.917949 2.088486 1.090706 10 H 2.185096 3.316530 3.828105 2.711961 2.130719 11 H 2.202339 3.343136 4.323779 3.352720 2.140158 12 H 1.095624 2.130719 2.711961 3.828105 3.316530 13 H 3.508398 2.119203 1.086831 3.797227 4.025542 14 H 2.779591 2.119070 1.088311 3.163052 3.506512 15 H 3.470597 3.506512 3.163052 1.088311 2.119070 16 H 4.334820 4.025542 3.797227 1.086831 2.119203 6 7 8 9 10 6 C 0.000000 7 H 2.202339 0.000000 8 H 3.211862 2.421024 0.000000 9 H 2.221609 3.693750 3.387063 0.000000 10 H 1.095624 2.871500 4.104309 3.037172 0.000000 11 H 1.095585 2.297693 3.693750 2.421024 1.753759 12 H 2.185096 1.753759 3.037172 4.104309 2.250015 13 H 4.334820 4.240011 2.431141 4.441939 4.841104 14 H 3.470597 3.759181 3.073183 4.318929 3.589538 15 H 2.779591 4.514242 4.318929 3.073183 2.601438 16 H 3.508398 5.230016 4.441939 2.431141 3.775640 11 12 13 14 15 11 H 0.000000 12 H 2.871500 0.000000 13 H 5.230016 3.775640 0.000000 14 H 4.514242 2.601438 1.847679 0.000000 15 H 3.759181 3.589538 3.808871 2.718786 0.000000 16 H 4.240011 4.841104 4.080342 3.808871 1.847679 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6320455 3.0055682 2.0826937 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1739135467 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.595658538 A.U. after 10 cycles Convg = 0.4521D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.31D+01 4.99D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.56D+00 4.72D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.93D-02 2.86D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.99D-05 6.83D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.50D-08 2.20D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.97D-12 5.48D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 4.07D-15 1.04D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 59.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186888 0.000711996 -0.000052962 2 6 0.000354243 0.000328704 0.000494588 3 6 -0.000106773 -0.000985738 0.004458504 4 6 -0.000106773 -0.000985738 -0.004458504 5 6 0.000354243 0.000328704 -0.000494588 6 6 -0.000186888 0.000711996 0.000052962 7 1 -0.000065830 0.000033303 -0.000007650 8 1 0.000035804 0.000045618 -0.000153578 9 1 0.000035804 0.000045618 0.000153578 10 1 -0.000015571 0.000112790 0.000007166 11 1 -0.000065830 0.000033303 0.000007650 12 1 -0.000015571 0.000112790 -0.000007166 13 1 -0.000006765 -0.000129624 0.000450215 14 1 -0.000008218 -0.000117050 0.000601890 15 1 -0.000008218 -0.000117050 -0.000601890 16 1 -0.000006765 -0.000129624 -0.000450215 ------------------------------------------------------------------- Cartesian Forces: Max 0.004458504 RMS 0.000968788 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30219 NET REACTION COORDINATE UP TO THIS POINT = 6.64649 # 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 -0.198945 -1.189796 0.793899 2 6 0 0.429845 0.019261 1.437537 3 6 0 -0.198476 1.176056 1.649108 4 6 0 -0.198476 1.176056 -1.649108 5 6 0 0.429845 0.019261 -1.437537 6 6 0 -0.198945 -1.189796 -0.793899 7 1 0 0.302680 -2.097113 1.148436 8 1 0 1.490788 -0.052171 1.680686 9 1 0 1.490788 -0.052171 -1.680686 10 1 0 -1.240746 -1.264597 -1.124741 11 1 0 0.302680 -2.097113 -1.148436 12 1 0 -1.240746 -1.264597 1.124741 13 1 0 0.311250 2.037860 2.071783 14 1 0 -1.250033 1.310279 1.402339 15 1 0 -1.250033 1.310279 -1.402339 16 1 0 0.311250 2.037860 -2.071783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507138 0.000000 3 C 2.515677 1.333312 0.000000 4 C 3.400814 3.355642 3.298215 0.000000 5 C 2.614671 2.875074 3.355642 1.333312 0.000000 6 C 1.587799 2.614671 3.400814 2.515677 1.507138 7 H 1.095696 2.139811 3.348950 4.334864 3.344020 8 H 2.221661 1.090790 2.088815 3.930608 3.294544 9 H 3.205146 3.294544 3.930608 2.088815 1.090790 10 H 2.184519 3.317294 3.838925 2.705194 2.130025 11 H 2.201709 3.344020 4.334864 3.348950 2.139811 12 H 1.095628 2.130025 2.705194 3.838925 3.317294 13 H 3.508710 2.119215 1.086822 3.853252 4.050202 14 H 2.779453 2.118951 1.088431 3.230342 3.543107 15 H 3.489788 3.543107 3.230342 1.088431 2.118951 16 H 4.346285 4.050202 3.853252 1.086822 2.119215 6 7 8 9 10 6 C 0.000000 7 H 2.201709 0.000000 8 H 3.205146 2.424186 0.000000 9 H 2.221661 3.687455 3.361371 0.000000 10 H 1.095628 2.870990 4.098985 3.039791 0.000000 11 H 1.095696 2.296872 3.687455 2.424186 1.753799 12 H 2.184519 1.753799 3.039791 4.098985 2.249482 13 H 4.346285 4.236821 2.431562 4.454274 4.851050 14 H 3.489788 3.753093 3.073409 4.344353 3.607798 15 H 2.779453 4.530750 4.344353 3.073409 2.589814 16 H 3.508710 5.240982 4.454274 2.431562 3.769855 11 12 13 14 15 11 H 0.000000 12 H 2.870990 0.000000 13 H 5.240982 3.769855 0.000000 14 H 4.530750 2.589814 1.848008 0.000000 15 H 3.753093 3.607798 3.877692 2.804677 0.000000 16 H 4.236821 4.851050 4.143566 3.877692 1.848008 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6559428 2.9562659 2.0660361 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8179620202 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.596295113 A.U. after 10 cycles Convg = 0.4758D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.26D+01 4.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.42D+00 4.70D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.86D-02 2.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D-05 6.64D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.54D-08 2.18D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.66D-12 5.31D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.84D-15 1.00D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 59.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202586 0.000640836 -0.000043736 2 6 0.000330304 0.000382071 0.000271143 3 6 -0.000084914 -0.000985461 0.003985094 4 6 -0.000084914 -0.000985461 -0.003985094 5 6 0.000330304 0.000382071 -0.000271143 6 6 -0.000202586 0.000640836 0.000043736 7 1 -0.000061573 0.000031163 -0.000004483 8 1 0.000010112 0.000069832 -0.000197917 9 1 0.000010112 0.000069832 0.000197917 10 1 -0.000014964 0.000104131 0.000002791 11 1 -0.000061573 0.000031163 0.000004483 12 1 -0.000014964 0.000104131 -0.000002791 13 1 0.000004296 -0.000109333 0.000382076 14 1 0.000019324 -0.000133238 0.000582796 15 1 0.000019324 -0.000133238 -0.000582796 16 1 0.000004296 -0.000109333 -0.000382076 ------------------------------------------------------------------- Cartesian Forces: Max 0.003985094 RMS 0.000871237 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30217 NET REACTION COORDINATE UP TO THIS POINT = 6.94866 # 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 -0.200390 -1.185590 0.793539 2 6 0 0.432549 0.020723 1.438379 3 6 0 -0.199369 1.170555 1.675684 4 6 0 -0.199369 1.170555 -1.675684 5 6 0 0.432549 0.020723 -1.438379 6 6 0 -0.200390 -1.185590 -0.793539 7 1 0 0.297986 -2.094784 1.148217 8 1 0 1.497699 -0.047720 1.663756 9 1 0 1.497699 -0.047720 -1.663756 10 1 0 -1.242366 -1.256320 -1.124739 11 1 0 0.297986 -2.094784 -1.148217 12 1 0 -1.242366 -1.256320 1.124739 13 1 0 0.312005 2.030012 2.101129 14 1 0 -1.255742 1.301081 1.447707 15 1 0 -1.255742 1.301081 -1.447707 16 1 0 0.312005 2.030012 -2.101129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507189 0.000000 3 C 2.515869 1.333322 0.000000 4 C 3.412987 3.379175 3.351368 0.000000 5 C 2.614815 2.876758 3.379175 1.333322 0.000000 6 C 1.587078 2.614815 3.412987 2.515869 1.507189 7 H 1.095814 2.139549 3.344850 4.345597 3.344242 8 H 2.221606 1.090883 2.089109 3.939048 3.280621 9 H 3.196335 3.280621 3.939048 2.089109 1.090883 10 H 2.184149 3.317491 3.849666 2.698352 2.129447 11 H 2.201234 3.344242 4.345597 3.344850 2.139549 12 H 1.095632 2.129447 2.698352 3.849666 3.317491 13 H 3.508908 2.119200 1.086818 3.906979 4.071841 14 H 2.779431 2.118898 1.088547 3.299777 3.580382 15 H 3.510054 3.580382 3.299777 1.088547 2.118898 16 H 4.356804 4.071841 3.906979 1.086818 2.119200 6 7 8 9 10 6 C 0.000000 7 H 2.201234 0.000000 8 H 3.196335 2.428078 0.000000 9 H 2.221606 3.679263 3.327513 0.000000 10 H 1.095632 2.870894 4.091989 3.042895 0.000000 11 H 1.095814 2.296435 3.679263 2.428078 1.753926 12 H 2.184149 1.753926 3.042895 4.091989 2.249477 13 H 4.356804 4.233459 2.431900 4.460628 4.860274 14 H 3.510054 3.746420 3.073659 4.368284 3.627389 15 H 2.779431 4.548053 4.368284 3.073659 2.577748 16 H 3.508908 5.250942 4.460628 2.431900 3.764224 11 12 13 14 15 11 H 0.000000 12 H 2.870894 0.000000 13 H 5.250942 3.764224 0.000000 14 H 4.548053 2.577748 1.848278 0.000000 15 H 3.746420 3.627389 3.947582 2.895414 0.000000 16 H 4.233459 4.860274 4.202258 3.947582 1.848278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6805822 2.9101417 2.0506630 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.4980476907 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.596878178 A.U. after 10 cycles Convg = 0.4505D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.20D+01 4.95D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.29D+00 4.67D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.81D-02 3.01D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.09D-05 6.62D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.56D-08 2.14D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.33D-12 5.12D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.61D-15 9.93D-09. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 59.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218519 0.000582920 -0.000042860 2 6 0.000306724 0.000429456 0.000090026 3 6 -0.000060064 -0.000983957 0.003601610 4 6 -0.000060064 -0.000983957 -0.003601610 5 6 0.000306724 0.000429456 -0.000090026 6 6 -0.000218519 0.000582920 0.000042860 7 1 -0.000056855 0.000029483 -0.000002180 8 1 -0.000022926 0.000090741 -0.000233569 9 1 -0.000022926 0.000090741 0.000233569 10 1 -0.000014270 0.000094658 -0.000002089 11 1 -0.000056855 0.000029483 0.000002180 12 1 -0.000014270 0.000094658 0.000002089 13 1 0.000012113 -0.000094031 0.000329177 14 1 0.000053796 -0.000149270 0.000570021 15 1 0.000053796 -0.000149270 -0.000570021 16 1 0.000012113 -0.000094031 -0.000329177 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601610 RMS 0.000794864 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30217 NET REACTION COORDINATE UP TO THIS POINT = 7.25083 # 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 -0.202055 -1.181468 0.793172 2 6 0 0.435194 0.022542 1.438015 3 6 0 -0.200047 1.164747 1.701784 4 6 0 -0.200047 1.164747 -1.701784 5 6 0 0.435194 0.022542 -1.438015 6 6 0 -0.202055 -1.181468 -0.793172 7 1 0 0.293371 -2.092314 1.148133 8 1 0 1.504784 -0.041715 1.643142 9 1 0 1.504784 -0.041715 -1.643142 10 1 0 -1.244089 -1.248173 -1.125040 11 1 0 0.293371 -2.092314 -1.148133 12 1 0 -1.244089 -1.248173 1.125040 13 1 0 0.313415 2.022396 2.128361 14 1 0 -1.261504 1.290489 1.495205 15 1 0 -1.261504 1.290489 -1.495205 16 1 0 0.313415 2.022396 -2.128361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507166 0.000000 3 C 2.516010 1.333318 0.000000 4 C 3.424841 3.400956 3.403568 0.000000 5 C 2.614177 2.876029 3.400956 1.333318 0.000000 6 C 1.586343 2.614177 3.424841 2.516010 1.507166 7 H 1.095941 2.139337 3.340425 4.355908 3.343784 8 H 2.221438 1.090976 2.089364 3.943416 3.262159 9 H 3.185586 3.262159 3.943416 2.089364 1.090976 10 H 2.183992 3.317222 3.860459 2.691624 2.129005 11 H 2.200853 3.343784 4.355908 3.340425 2.139337 12 H 1.095637 2.129005 2.691624 3.860459 3.317222 13 H 3.509014 2.119156 1.086818 3.958436 4.090633 14 H 2.779542 2.118901 1.088658 3.370941 3.618045 15 H 3.531242 3.618045 3.370941 1.088658 2.118901 16 H 4.366441 4.090633 3.958436 1.086818 2.119156 6 7 8 9 10 6 C 0.000000 7 H 2.200853 0.000000 8 H 3.185586 2.432593 0.000000 9 H 2.221438 3.669291 3.286284 0.000000 10 H 1.095637 2.871180 4.083464 3.046354 0.000000 11 H 1.095941 2.296266 3.669291 2.432593 1.754107 12 H 2.183992 1.754107 3.046354 4.083464 2.250080 13 H 4.366441 4.229904 2.432150 4.461407 4.868990 14 H 3.531242 3.739178 3.073923 4.390483 3.648396 15 H 2.779542 4.565986 4.390483 3.073923 2.565566 16 H 3.509014 5.259910 4.461407 2.432150 3.758868 11 12 13 14 15 11 H 0.000000 12 H 2.871180 0.000000 13 H 5.259910 3.758868 0.000000 14 H 4.565986 2.565566 1.848498 0.000000 15 H 3.739178 3.648396 4.018245 2.990411 0.000000 16 H 4.229904 4.868990 4.256723 4.018245 1.848498 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7060209 2.8670770 2.0364841 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.2133971159 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.597421067 A.U. after 10 cycles Convg = 0.4069D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.14D+01 4.92D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D+00 4.64D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.78D-02 3.07D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.12D-05 6.65D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.58D-08 2.09D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.00D-12 4.92D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.37D-15 9.73D-09. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 59.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233346 0.000535950 -0.000044506 2 6 0.000282595 0.000467631 -0.000046878 3 6 -0.000035576 -0.000978414 0.003295589 4 6 -0.000035576 -0.000978414 -0.003295589 5 6 0.000282595 0.000467631 0.000046878 6 6 -0.000233346 0.000535950 0.000044506 7 1 -0.000052186 0.000028277 -0.000000896 8 1 -0.000059872 0.000108239 -0.000259721 9 1 -0.000059872 0.000108239 0.000259721 10 1 -0.000013612 0.000087098 -0.000005524 11 1 -0.000052186 0.000028277 0.000000896 12 1 -0.000013612 0.000087098 0.000005524 13 1 0.000017211 -0.000082869 0.000287681 14 1 0.000094787 -0.000165912 0.000564186 15 1 0.000094787 -0.000165912 -0.000564186 16 1 0.000017211 -0.000082869 -0.000287681 ------------------------------------------------------------------- Cartesian Forces: Max 0.003295589 RMS 0.000736056 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30219 NET REACTION COORDINATE UP TO THIS POINT = 7.55302 # 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 -0.203932 -1.177429 0.792791 2 6 0 0.437705 0.024685 1.436621 3 6 0 -0.200440 1.158679 1.727376 4 6 0 -0.200440 1.158679 -1.727376 5 6 0 0.437705 0.024685 -1.436621 6 6 0 -0.203932 -1.177429 -0.792791 7 1 0 0.288870 -2.089707 1.148142 8 1 0 1.511725 -0.034293 1.619440 9 1 0 1.511725 -0.034293 -1.619440 10 1 0 -1.245912 -1.240224 -1.125612 11 1 0 0.288870 -2.089707 -1.148142 12 1 0 -1.245912 -1.240224 1.125612 13 1 0 0.315429 2.015017 2.153686 14 1 0 -1.267016 1.278539 1.544515 15 1 0 -1.267016 1.278539 -1.544515 16 1 0 0.315429 2.015017 -2.153686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507081 0.000000 3 C 2.516120 1.333307 0.000000 4 C 3.436372 3.421118 3.454752 0.000000 5 C 2.612863 2.873243 3.421118 1.333307 0.000000 6 C 1.585582 2.612863 3.436372 2.516120 1.507081 7 H 1.096074 2.139165 3.335708 4.365780 3.342724 8 H 2.221168 1.091064 2.089579 3.944093 3.239832 9 H 3.173184 3.239832 3.944093 2.089579 1.091064 10 H 2.184018 3.316564 3.871341 2.685119 2.128682 11 H 2.200528 3.342724 4.365780 3.335708 2.139165 12 H 1.095644 2.128682 2.685119 3.871341 3.316564 13 H 3.509057 2.119093 1.086819 4.007752 4.106906 14 H 2.779751 2.118930 1.088756 3.443432 3.655872 15 H 3.553157 3.655872 3.443432 1.088756 2.118930 16 H 4.375291 4.106906 4.007752 1.086819 2.119093 6 7 8 9 10 6 C 0.000000 7 H 2.200528 0.000000 8 H 3.173184 2.437668 0.000000 9 H 2.221168 3.657815 3.238881 0.000000 10 H 1.095644 2.871782 4.073591 3.050033 0.000000 11 H 1.096074 2.296283 3.657815 2.437668 1.754333 12 H 2.184018 1.754333 3.050033 4.073591 2.251224 13 H 4.375291 4.226178 2.432327 4.457273 4.877312 14 H 3.553157 3.731350 3.074174 4.410844 3.670720 15 H 2.779751 4.584350 4.410844 3.074174 2.553447 16 H 3.509057 5.267972 4.457273 2.432327 3.753840 11 12 13 14 15 11 H 0.000000 12 H 2.871782 0.000000 13 H 5.267972 3.753840 0.000000 14 H 4.584350 2.553447 1.848681 0.000000 15 H 3.731350 3.670720 4.089404 3.089030 0.000000 16 H 4.226178 4.877312 4.307372 4.089404 1.848681 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7323810 2.8267648 2.0233233 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9608793228 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.597933683 A.U. after 10 cycles Convg = 0.3628D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.08D+01 4.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.05D+00 4.61D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.79D-02 3.12D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.15D-05 6.66D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.59D-08 2.12D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.96D-12 4.74D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.24D-15 9.46D-09. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 59.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244759 0.000497516 -0.000044986 2 6 0.000259495 0.000498936 -0.000142642 3 6 -0.000013286 -0.000974353 0.003066733 4 6 -0.000013286 -0.000974353 -0.003066733 5 6 0.000259495 0.000498936 0.000142642 6 6 -0.000244759 0.000497516 0.000044986 7 1 -0.000048281 0.000027378 -0.000000256 8 1 -0.000096823 0.000122352 -0.000275819 9 1 -0.000096823 0.000122352 0.000275819 10 1 -0.000013311 0.000082709 -0.000006923 11 1 -0.000048281 0.000027378 0.000000256 12 1 -0.000013311 0.000082709 0.000006923 13 1 0.000019839 -0.000075006 0.000256793 14 1 0.000137125 -0.000179532 0.000542293 15 1 0.000137125 -0.000179532 -0.000542293 16 1 0.000019839 -0.000075006 -0.000256793 ------------------------------------------------------------------- Cartesian Forces: Max 0.003066733 RMS 0.000693064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30222 NET REACTION COORDINATE UP TO THIS POINT = 7.85524 # 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 -0.205980 -1.173408 0.792383 2 6 0 0.440051 0.027109 1.434527 3 6 0 -0.200537 1.152338 1.752622 4 6 0 -0.200537 1.152338 -1.752622 5 6 0 0.440051 0.027109 -1.434527 6 6 0 -0.205980 -1.173408 -0.792383 7 1 0 0.284431 -2.086953 1.148219 8 1 0 1.518191 -0.025760 1.593841 9 1 0 1.518191 -0.025760 -1.593841 10 1 0 -1.247821 -1.232362 -1.126357 11 1 0 0.284431 -2.086953 -1.148219 12 1 0 -1.247821 -1.232362 1.126357 13 1 0 0.317770 2.007746 2.177840 14 1 0 -1.271864 1.265422 1.594461 15 1 0 -1.271864 1.265422 -1.594461 16 1 0 0.317770 2.007746 -2.177840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506966 0.000000 3 C 2.516184 1.333295 0.000000 4 C 3.447633 3.440118 3.505244 0.000000 5 C 2.611078 2.869054 3.440118 1.333295 0.000000 6 C 1.584767 2.611078 3.447633 2.516184 1.506966 7 H 1.096214 2.139030 3.330690 4.375280 3.341265 8 H 2.220854 1.091129 2.089773 3.942176 3.214995 9 H 3.159735 3.214995 3.942176 2.089773 1.091129 10 H 2.184142 3.315616 3.882282 2.678769 2.128415 11 H 2.200228 3.341265 4.375280 3.330690 2.139030 12 H 1.095649 2.128415 2.678769 3.882282 3.315616 13 H 3.509066 2.119054 1.086819 4.055724 4.121537 14 H 2.779808 2.118880 1.088828 3.516176 3.693080 15 H 3.575056 3.693080 3.516176 1.088828 2.118880 16 H 4.383638 4.121537 4.055724 1.086819 2.119054 6 7 8 9 10 6 C 0.000000 7 H 2.200228 0.000000 8 H 3.159735 2.443207 0.000000 9 H 2.220854 3.645486 3.187681 0.000000 10 H 1.095649 2.872597 4.062781 3.053727 0.000000 11 H 1.096214 2.296438 3.645486 2.443207 1.754593 12 H 2.184142 1.754593 3.053727 4.062781 2.252715 13 H 4.383638 4.222297 2.432533 4.449914 4.885396 14 H 3.575056 3.722849 3.074339 4.429089 3.693556 15 H 2.779808 4.602473 4.429089 3.074339 2.541382 16 H 3.509066 5.275447 4.449914 2.432533 3.748999 11 12 13 14 15 11 H 0.000000 12 H 2.872597 0.000000 13 H 5.275447 3.748999 0.000000 14 H 4.602473 2.541382 1.848868 0.000000 15 H 3.722849 3.693556 4.160317 3.188922 0.000000 16 H 4.222297 4.885396 4.355680 4.160317 1.848868 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7601455 2.7884840 2.0108464 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7343174745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.598419418 A.U. after 10 cycles Convg = 0.5521D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.01D+01 4.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.94D+00 4.57D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.80D-02 3.16D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.16D-05 6.64D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.60D-08 2.15D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.03D-12 4.57D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.32D-15 9.09D-09. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 59.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000246149 0.000468238 -0.000044877 2 6 0.000228437 0.000521695 -0.000185133 3 6 0.000015377 -0.000970433 0.002864924 4 6 0.000015377 -0.000970433 -0.002864924 5 6 0.000228437 0.000521695 0.000185133 6 6 -0.000246149 0.000468238 0.000044877 7 1 -0.000044895 0.000026821 0.000000012 8 1 -0.000125619 0.000129371 -0.000272725 9 1 -0.000125619 0.000129371 0.000272725 10 1 -0.000012954 0.000078381 -0.000007499 11 1 -0.000044895 0.000026821 -0.000000012 12 1 -0.000012954 0.000078381 0.000007499 13 1 0.000019619 -0.000069840 0.000235709 14 1 0.000166184 -0.000184231 0.000512689 15 1 0.000166184 -0.000184231 -0.000512689 16 1 0.000019619 -0.000069840 -0.000235709 ------------------------------------------------------------------- Cartesian Forces: Max 0.002864924 RMS 0.000654837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30225 NET REACTION COORDINATE UP TO THIS POINT = 8.15749 # 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 -0.208125 -1.169353 0.791953 2 6 0 0.442178 0.029767 1.432110 3 6 0 -0.200346 1.145736 1.777688 4 6 0 -0.200346 1.145736 -1.777688 5 6 0 0.442178 0.029767 -1.432110 6 6 0 -0.208125 -1.169353 -0.791953 7 1 0 0.280094 -2.084032 1.148325 8 1 0 1.523918 -0.016428 1.567573 9 1 0 1.523918 -0.016428 -1.567573 10 1 0 -1.249768 -1.224599 -1.127194 11 1 0 0.280094 -2.084032 -1.148325 12 1 0 -1.249768 -1.224599 1.127194 13 1 0 0.320273 2.000406 2.201563 14 1 0 -1.275855 1.251430 1.644456 15 1 0 -1.275855 1.251430 -1.644456 16 1 0 0.320273 2.000406 -2.201563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506846 0.000000 3 C 2.516221 1.333285 0.000000 4 C 3.458720 3.458471 3.555375 0.000000 5 C 2.609068 2.864220 3.458471 1.333285 0.000000 6 C 1.583905 2.609068 3.458720 2.516221 1.506846 7 H 1.096357 2.138914 3.325406 4.384492 3.339620 8 H 2.220540 1.091167 2.089943 3.938843 3.189105 9 H 3.145882 3.189105 3.938843 2.089943 1.091167 10 H 2.184307 3.314536 3.893342 2.672623 2.128165 11 H 2.199926 3.339620 4.384492 3.325406 2.138914 12 H 1.095654 2.128165 2.672623 3.893342 3.314536 13 H 3.509071 2.119042 1.086820 4.103163 4.135439 14 H 2.779748 2.118771 1.088872 3.588727 3.729525 15 H 3.596711 3.729525 3.588727 1.088872 2.118771 16 H 4.391778 4.135439 4.103163 1.086820 2.119042 6 7 8 9 10 6 C 0.000000 7 H 2.199926 0.000000 8 H 3.145882 2.449052 0.000000 9 H 2.220540 3.632931 3.135146 0.000000 10 H 1.095654 2.873515 4.051516 3.057277 0.000000 11 H 1.096357 2.296649 3.632931 2.449052 1.754864 12 H 2.184307 1.754864 3.057277 4.051516 2.254389 13 H 4.391778 4.218242 2.432761 4.441032 4.893497 14 H 3.596711 3.713817 3.074428 4.445596 3.716645 15 H 2.779748 4.620164 4.445596 3.074428 2.529617 16 H 3.509071 5.282613 4.441032 2.432761 3.744323 11 12 13 14 15 11 H 0.000000 12 H 2.873515 0.000000 13 H 5.282613 3.744323 0.000000 14 H 4.620164 2.529617 1.849043 0.000000 15 H 3.713817 3.716645 4.230893 3.288912 0.000000 16 H 4.218242 4.893497 4.403126 4.230893 1.849043 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7896661 2.7514482 1.9986497 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5244340019 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.598878952 A.U. after 10 cycles Convg = 0.5393D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.95D+01 4.84D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.83D+00 4.53D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.81D-02 3.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.18D-05 6.62D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.60D-08 2.17D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.09D-12 4.47D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.41D-15 8.70D-09. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 59.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000237494 0.000445475 -0.000043142 2 6 0.000185448 0.000535170 -0.000182778 3 6 0.000044005 -0.000960145 0.002679106 4 6 0.000044005 -0.000960145 -0.002679106 5 6 0.000185448 0.000535170 0.000182778 6 6 -0.000237494 0.000445475 0.000043142 7 1 -0.000040934 0.000026575 -0.000000071 8 1 -0.000143239 0.000130539 -0.000255623 9 1 -0.000143239 0.000130539 0.000255623 10 1 -0.000012171 0.000071781 -0.000008408 11 1 -0.000040934 0.000026575 0.000000071 12 1 -0.000012171 0.000071781 0.000008408 13 1 0.000018954 -0.000066815 0.000221154 14 1 0.000185432 -0.000182580 0.000486843 15 1 0.000185432 -0.000182580 -0.000486843 16 1 0.000018954 -0.000066815 -0.000221154 ------------------------------------------------------------------- Cartesian Forces: Max 0.002679106 RMS 0.000618515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30226 NET REACTION COORDINATE UP TO THIS POINT = 8.45975 # 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 -0.210293 -1.165263 0.791521 2 6 0 0.444008 0.032624 1.429643 3 6 0 -0.199877 1.138922 1.802663 4 6 0 -0.199877 1.138922 -1.802663 5 6 0 0.444008 0.032624 -1.429643 6 6 0 -0.210293 -1.165263 -0.791521 7 1 0 0.276019 -2.080929 1.148409 8 1 0 1.528758 -0.006468 1.541373 9 1 0 1.528758 -0.006468 -1.541373 10 1 0 -1.251684 -1.217124 -1.128104 11 1 0 0.276019 -2.080929 -1.148409 12 1 0 -1.251684 -1.217124 1.128104 13 1 0 0.322954 1.992895 2.225224 14 1 0 -1.278951 1.236815 1.694513 15 1 0 -1.278951 1.236815 -1.694513 16 1 0 0.322954 1.992895 -2.225224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506733 0.000000 3 C 2.516304 1.333277 0.000000 4 C 3.469750 3.476533 3.605326 0.000000 5 C 2.607031 2.859285 3.476533 1.333277 0.000000 6 C 1.583041 2.607031 3.469750 2.516304 1.506733 7 H 1.096501 2.138789 3.319934 4.393489 3.337915 8 H 2.220221 1.091189 2.090065 3.934803 3.163091 9 H 3.132011 3.163091 3.934803 2.090065 1.091189 10 H 2.184524 3.313505 3.904696 2.666885 2.127949 11 H 2.199607 3.337915 4.393489 3.319934 2.138789 12 H 1.095661 2.127949 2.666885 3.904696 3.313505 13 H 3.509105 2.119025 1.086821 4.150482 4.149140 14 H 2.779821 2.118684 1.088889 3.661178 3.765503 15 H 3.618338 3.765503 3.661178 1.088889 2.118684 16 H 4.399893 4.149140 4.150482 1.086821 2.119025 6 7 8 9 10 6 C 0.000000 7 H 2.199607 0.000000 8 H 3.132011 2.455028 0.000000 9 H 2.220221 3.620452 3.082745 0.000000 10 H 1.095661 2.874465 4.040130 3.060610 0.000000 11 H 1.096501 2.296819 3.620452 2.455028 1.755120 12 H 2.184524 1.755120 3.060610 4.040130 2.256209 13 H 4.399893 4.213997 2.432913 4.431553 4.901889 14 H 3.618338 3.704536 3.074481 4.460935 3.740285 15 H 2.779821 4.637625 4.460935 3.074481 2.518607 16 H 3.509105 5.289579 4.431553 2.432913 3.739970 11 12 13 14 15 11 H 0.000000 12 H 2.874465 0.000000 13 H 5.289579 3.739970 0.000000 14 H 4.637625 2.518607 1.849165 0.000000 15 H 3.704536 3.740285 4.301406 3.389027 0.000000 16 H 4.213997 4.901889 4.450448 4.301406 1.849165 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8209682 2.7151534 1.9864198 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3228082195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.599314021 A.U. after 10 cycles Convg = 0.6257D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.87D+01 4.81D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.72D+00 4.49D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-02 3.23D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.18D-05 6.59D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.59D-08 2.18D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.14D-12 4.37D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.48D-15 8.42D-09. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 59.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223391 0.000426483 -0.000039807 2 6 0.000137375 0.000543706 -0.000158434 3 6 0.000068544 -0.000945534 0.002524907 4 6 0.000068544 -0.000945534 -0.002524907 5 6 0.000137375 0.000543706 0.000158434 6 6 -0.000223391 0.000426483 0.000039807 7 1 -0.000035904 0.000026606 -0.000000436 8 1 -0.000153341 0.000129554 -0.000235172 9 1 -0.000153341 0.000129554 0.000235172 10 1 -0.000011222 0.000063639 -0.000009674 11 1 -0.000035904 0.000026606 0.000000436 12 1 -0.000011222 0.000063639 0.000009674 13 1 0.000019080 -0.000065236 0.000210424 14 1 0.000198858 -0.000179218 0.000454999 15 1 0.000198858 -0.000179218 -0.000454999 16 1 0.000019080 -0.000065236 -0.000210424 ------------------------------------------------------------------- Cartesian Forces: Max 0.002524907 RMS 0.000587236 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30227 NET REACTION COORDINATE UP TO THIS POINT = 8.76202 # 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 -0.212422 -1.161121 0.791095 2 6 0 0.445516 0.035672 1.427302 3 6 0 -0.199172 1.131901 1.827644 4 6 0 -0.199172 1.131901 -1.827644 5 6 0 0.445516 0.035672 -1.427302 6 6 0 -0.212422 -1.161121 -0.791095 7 1 0 0.272340 -2.077607 1.148434 8 1 0 1.532667 0.004011 1.515713 9 1 0 1.532667 0.004011 -1.515713 10 1 0 -1.253506 -1.210068 -1.129095 11 1 0 0.272340 -2.077607 -1.148434 12 1 0 -1.253506 -1.210068 1.129095 13 1 0 0.325732 1.985138 2.249127 14 1 0 -1.281134 1.221705 1.744275 15 1 0 -1.281134 1.221705 -1.744275 16 1 0 0.325732 1.985138 -2.249127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506637 0.000000 3 C 2.516458 1.333272 0.000000 4 C 3.480794 3.494569 3.655289 0.000000 5 C 2.605088 2.854603 3.494569 1.333272 0.000000 6 C 1.582191 2.605088 3.480794 2.516458 1.506637 7 H 1.096645 2.138623 3.314301 4.402307 3.336218 8 H 2.219897 1.091200 2.090144 3.930578 3.137553 9 H 3.118371 3.137553 3.930578 2.090144 1.091200 10 H 2.184808 3.312659 3.916471 2.661655 2.127785 11 H 2.199253 3.336218 4.402307 3.314301 2.138623 12 H 1.095671 2.127785 2.661655 3.916471 3.312659 13 H 3.509190 2.119000 1.086823 4.198047 4.163038 14 H 2.780028 2.118600 1.088879 3.733272 3.800907 15 H 3.639795 3.800907 3.733272 1.088879 2.118600 16 H 4.408118 4.163038 4.198047 1.086823 2.119000 6 7 8 9 10 6 C 0.000000 7 H 2.199253 0.000000 8 H 3.118371 2.460986 0.000000 9 H 2.219897 3.608218 3.031426 0.000000 10 H 1.095671 2.875408 4.028866 3.063694 0.000000 11 H 1.096645 2.296867 3.608218 2.460986 1.755336 12 H 2.184808 1.755336 3.063694 4.028866 2.258191 13 H 4.408118 4.209545 2.432993 4.422169 4.910776 14 H 3.639795 3.695100 3.074491 4.475241 3.764378 15 H 2.780028 4.654729 4.475241 3.074491 2.508531 16 H 3.509190 5.296429 4.422169 2.432993 3.736014 11 12 13 14 15 11 H 0.000000 12 H 2.875408 0.000000 13 H 5.296429 3.736014 0.000000 14 H 4.654729 2.508531 1.849250 0.000000 15 H 3.695100 3.764378 4.371740 3.488551 0.000000 16 H 4.209545 4.910776 4.498254 4.371740 1.849250 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8541777 2.6792717 1.9739762 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1246293080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.599725370 A.U. after 10 cycles Convg = 0.7395D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.80D+01 4.78D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.62D+00 4.45D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-02 3.25D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.18D-05 6.54D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.58D-08 2.18D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.18D-12 4.46D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.56D-15 9.09D-09. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 59.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205962 0.000411771 -0.000037013 2 6 0.000090142 0.000547696 -0.000118876 3 6 0.000093876 -0.000929936 0.002380458 4 6 0.000093876 -0.000929936 -0.002380458 5 6 0.000090142 0.000547696 0.000118876 6 6 -0.000205962 0.000411771 0.000037013 7 1 -0.000030249 0.000026832 -0.000001000 8 1 -0.000157809 0.000126624 -0.000212305 9 1 -0.000157809 0.000126624 0.000212305 10 1 -0.000010034 0.000056182 -0.000009953 11 1 -0.000030249 0.000026832 0.000001000 12 1 -0.000010034 0.000056182 0.000009953 13 1 0.000019150 -0.000064143 0.000202037 14 1 0.000200885 -0.000175026 0.000416052 15 1 0.000200885 -0.000175026 -0.000416052 16 1 0.000019150 -0.000064143 -0.000202037 ------------------------------------------------------------------- Cartesian Forces: Max 0.002380458 RMS 0.000557380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30226 NET REACTION COORDINATE UP TO THIS POINT = 9.06428 # 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 -0.214473 -1.156874 0.790675 2 6 0 0.446725 0.038899 1.425229 3 6 0 -0.198282 1.124642 1.852681 4 6 0 -0.198282 1.124642 -1.852681 5 6 0 0.446725 0.038899 -1.425229 6 6 0 -0.214473 -1.156874 -0.790675 7 1 0 0.269068 -2.074039 1.148371 8 1 0 1.535682 0.014909 1.490968 9 1 0 1.535682 0.014909 -1.490968 10 1 0 -1.255208 -1.203380 -1.130132 11 1 0 0.269068 -2.074039 -1.148371 12 1 0 -1.255208 -1.203380 1.130132 13 1 0 0.328450 1.977074 2.273515 14 1 0 -1.282472 1.206066 1.793384 15 1 0 -1.282472 1.206066 -1.793384 16 1 0 0.328450 1.977074 -2.273515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506558 0.000000 3 C 2.516632 1.333262 0.000000 4 C 3.491834 3.512772 3.705361 0.000000 5 C 2.603322 2.850459 3.512772 1.333262 0.000000 6 C 1.581349 2.603322 3.491834 2.516632 1.506558 7 H 1.096791 2.138392 3.308478 4.410928 3.334590 8 H 2.219578 1.091203 2.090208 3.926591 3.112974 9 H 3.105159 3.112974 3.926591 2.090208 1.091203 10 H 2.185130 3.312055 3.928607 2.656851 2.127655 11 H 2.198841 3.334590 4.410928 3.308478 2.138392 12 H 1.095684 2.127655 2.656851 3.928607 3.312055 13 H 3.509304 2.118986 1.086825 4.246125 4.177466 14 H 2.780204 2.118475 1.088859 3.804719 3.835606 15 H 3.660801 3.835606 3.804719 1.088859 2.118475 16 H 4.416521 4.177466 4.246125 1.086825 2.118986 6 7 8 9 10 6 C 0.000000 7 H 2.198841 0.000000 8 H 3.105159 2.466858 0.000000 9 H 2.219578 3.596405 2.981935 0.000000 10 H 1.095684 2.876290 4.017892 3.066512 0.000000 11 H 1.096791 2.296742 3.596405 2.466858 1.755505 12 H 2.185130 1.755505 3.066512 4.017892 2.260264 13 H 4.416521 4.204878 2.433080 4.413482 4.920170 14 H 3.660801 3.685432 3.074459 4.488631 3.788551 15 H 2.780204 4.671219 4.488631 3.074459 2.499215 16 H 3.509304 5.303239 4.413482 2.433080 3.732370 11 12 13 14 15 11 H 0.000000 12 H 2.876290 0.000000 13 H 5.303239 3.732370 0.000000 14 H 4.671219 2.499215 1.849337 0.000000 15 H 3.685432 3.788551 4.441755 3.586768 0.000000 16 H 4.204878 4.920170 4.547029 4.441755 1.849337 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8895856 2.6435866 1.9612525 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9279912228 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.600112865 A.U. after 10 cycles Convg = 0.7362D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.72D+01 4.75D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.53D+00 4.41D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.81D-02 3.27D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.18D-05 6.58D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.57D-08 2.18D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.20D-12 4.67D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.63D-15 9.52D-09. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 59.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186809 0.000399386 -0.000034473 2 6 0.000047184 0.000544704 -0.000070796 3 6 0.000115628 -0.000910377 0.002226098 4 6 0.000115628 -0.000910377 -0.002226098 5 6 0.000047184 0.000544704 0.000070796 6 6 -0.000186809 0.000399386 0.000034473 7 1 -0.000025144 0.000027026 -0.000001690 8 1 -0.000157954 0.000121871 -0.000187234 9 1 -0.000157954 0.000121871 0.000187234 10 1 -0.000008874 0.000051065 -0.000008526 11 1 -0.000025144 0.000027026 0.000001690 12 1 -0.000008874 0.000051065 0.000008526 13 1 0.000018690 -0.000062971 0.000193775 14 1 0.000197279 -0.000170704 0.000387044 15 1 0.000197279 -0.000170704 -0.000387044 16 1 0.000018690 -0.000062971 -0.000193775 ------------------------------------------------------------------- Cartesian Forces: Max 0.002226098 RMS 0.000525829 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30226 NET REACTION COORDINATE UP TO THIS POINT = 9.36654 # 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 -0.216440 -1.152513 0.790267 2 6 0 0.447651 0.042285 1.423454 3 6 0 -0.197220 1.117153 1.877701 4 6 0 -0.197220 1.117153 -1.877701 5 6 0 0.447651 0.042285 -1.423454 6 6 0 -0.216440 -1.152513 -0.790267 7 1 0 0.266145 -2.070253 1.148225 8 1 0 1.537866 0.026242 1.467093 9 1 0 1.537866 0.026242 -1.467093 10 1 0 -1.256811 -1.196973 -1.131156 11 1 0 0.266145 -2.070253 -1.148225 12 1 0 -1.256811 -1.196973 1.131156 13 1 0 0.331124 1.968738 2.298237 14 1 0 -1.283058 1.189787 1.842161 15 1 0 -1.283058 1.189787 -1.842161 16 1 0 0.331124 1.968738 -2.298237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506481 0.000000 3 C 2.516797 1.333244 0.000000 4 C 3.502828 3.531122 3.755402 0.000000 5 C 2.601753 2.846907 3.531122 1.333244 0.000000 6 C 1.580534 2.601753 3.502828 2.516797 1.506481 7 H 1.096936 2.138110 3.302484 4.419332 3.333061 8 H 2.219267 1.091206 2.090265 3.922786 3.089350 9 H 3.092366 3.089350 3.922786 2.090265 1.091206 10 H 2.185456 3.311644 3.940956 2.652403 2.127531 11 H 2.198383 3.333061 4.419332 3.302484 2.138110 12 H 1.095698 2.127531 2.652403 3.940956 3.311644 13 H 3.509416 2.118972 1.086828 4.294508 4.192347 14 H 2.780382 2.118356 1.088845 3.875783 3.869930 15 H 3.681538 3.869930 3.875783 1.088845 2.118356 16 H 4.425030 4.192347 4.294508 1.086828 2.118972 6 7 8 9 10 6 C 0.000000 7 H 2.198383 0.000000 8 H 3.092366 2.472700 0.000000 9 H 2.219267 3.585032 2.934186 0.000000 10 H 1.095698 2.877080 4.007165 3.069092 0.000000 11 H 1.096936 2.296450 3.585032 2.472700 1.755649 12 H 2.185456 1.755649 3.069092 4.007165 2.262313 13 H 4.425030 4.200023 2.433169 4.405363 4.929909 14 H 3.681538 3.675519 3.074431 4.501401 3.812864 15 H 2.780382 4.687249 4.501401 3.074431 2.490550 16 H 3.509416 5.309969 4.405363 2.433169 3.728986 11 12 13 14 15 11 H 0.000000 12 H 2.877080 0.000000 13 H 5.309969 3.728986 0.000000 14 H 4.687249 2.490550 1.849420 0.000000 15 H 3.675519 3.812864 4.511679 3.684322 0.000000 16 H 4.200023 4.929909 4.596474 4.511679 1.849420 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9272193 2.6081622 1.9482921 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7328622474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.600477631 A.U. after 10 cycles Convg = 0.5565D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.65D+01 4.71D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.43D+00 4.36D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.81D-02 3.28D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.16D-05 6.62D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.55D-08 2.18D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.20D-12 4.86D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.67D-15 9.87D-09. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 60.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000169765 0.000385206 -0.000030535 2 6 0.000012395 0.000538373 -0.000030474 3 6 0.000127902 -0.000888904 0.002086308 4 6 0.000127902 -0.000888904 -0.002086308 5 6 0.000012395 0.000538373 0.000030474 6 6 -0.000169765 0.000385206 0.000030535 7 1 -0.000021252 0.000026948 -0.000002240 8 1 -0.000158746 0.000118048 -0.000165427 9 1 -0.000158746 0.000118048 0.000165427 10 1 -0.000008194 0.000046738 -0.000007368 11 1 -0.000021252 0.000026948 0.000002240 12 1 -0.000008194 0.000046738 0.000007368 13 1 0.000018416 -0.000061702 0.000184891 14 1 0.000199243 -0.000164708 0.000352757 15 1 0.000199243 -0.000164708 -0.000352757 16 1 0.000018416 -0.000061702 -0.000184891 ------------------------------------------------------------------- Cartesian Forces: Max 0.002086308 RMS 0.000496984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30226 NET REACTION COORDINATE UP TO THIS POINT = 9.66881 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.218344 -1.148019 0.789869 2 6 0 0.448312 0.045819 1.422001 3 6 0 -0.195980 1.109424 1.902743 4 6 0 -0.195980 1.109424 -1.902743 5 6 0 0.448312 0.045819 -1.422001 6 6 0 -0.218344 -1.148019 -0.789869 7 1 0 0.263494 -2.066253 1.148007 8 1 0 1.539261 0.037927 1.444225 9 1 0 1.539261 0.037927 -1.444225 10 1 0 -1.258343 -1.190769 -1.132152 11 1 0 0.263494 -2.066253 -1.148007 12 1 0 -1.258343 -1.190769 1.132152 13 1 0 0.333772 1.960072 2.323407 14 1 0 -1.282877 1.173012 1.890247 15 1 0 -1.282877 1.173012 -1.890247 16 1 0 0.333772 1.960072 -2.323407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506410 0.000000 3 C 2.516950 1.333222 0.000000 4 C 3.513788 3.549689 3.805486 0.000000 5 C 2.600394 2.844002 3.549689 1.333222 0.000000 6 C 1.579738 2.600394 3.513788 2.516950 1.506410 7 H 1.097080 2.137774 3.296311 4.427540 3.331658 8 H 2.218969 1.091203 2.090312 3.919358 3.066836 9 H 3.080068 3.066836 3.919358 2.090312 1.091203 10 H 2.185771 3.311423 3.953491 2.648266 2.127401 11 H 2.197882 3.331658 4.427540 3.296311 2.137774 12 H 1.095712 2.127401 2.648266 3.953491 3.311423 13 H 3.509530 2.118966 1.086830 4.343338 4.207798 14 H 2.780512 2.118215 1.088827 3.946158 3.903661 15 H 3.701816 3.903661 3.946158 1.088827 2.118215 16 H 4.433684 4.207798 4.343338 1.086830 2.118966 6 7 8 9 10 6 C 0.000000 7 H 2.197882 0.000000 8 H 3.080068 2.478488 0.000000 9 H 2.218969 3.574188 2.888451 0.000000 10 H 1.095712 2.877775 3.996749 3.071429 0.000000 11 H 1.097080 2.296013 3.574188 2.478488 1.755766 12 H 2.185771 1.755766 3.071429 3.996749 2.264305 13 H 4.433684 4.194974 2.433270 4.398056 4.939992 14 H 3.701816 3.665382 3.074380 4.513489 3.837051 15 H 2.780512 4.702668 4.513489 3.074380 2.482493 16 H 3.509530 5.316667 4.398056 2.433270 3.725818 11 12 13 14 15 11 H 0.000000 12 H 2.877775 0.000000 13 H 5.316667 3.725818 0.000000 14 H 4.702668 2.482493 1.849499 0.000000 15 H 3.665382 3.837051 4.581255 3.780494 0.000000 16 H 4.194974 4.939992 4.646814 4.581255 1.849499 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9671875 2.5729586 1.9350860 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5386226596 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.600818505 A.U. after 10 cycles Convg = 0.5109D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.56D+01 4.67D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.34D+00 4.31D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.80D-02 3.29D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.15D-05 6.59D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-08 2.16D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.19D-12 5.03D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.73D-15 1.01D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 60.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154084 0.000369649 -0.000026737 2 6 -0.000018476 0.000526748 0.000011272 3 6 0.000142009 -0.000861545 0.001938876 4 6 0.000142009 -0.000861545 -0.001938876 5 6 -0.000018476 0.000526748 -0.000011272 6 6 -0.000154084 0.000369649 0.000026737 7 1 -0.000018147 0.000026479 -0.000002624 8 1 -0.000157287 0.000112543 -0.000141656 9 1 -0.000157287 0.000112543 0.000141656 10 1 -0.000007680 0.000040962 -0.000007277 11 1 -0.000018147 0.000026479 0.000002624 12 1 -0.000007680 0.000040962 0.000007277 13 1 0.000018308 -0.000060367 0.000175664 14 1 0.000195356 -0.000154470 0.000310821 15 1 0.000195356 -0.000154470 -0.000310821 16 1 0.000018308 -0.000060367 -0.000175664 ------------------------------------------------------------------- Cartesian Forces: Max 0.001938876 RMS 0.000466122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30226 NET REACTION COORDINATE UP TO THIS POINT = 9.97107 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220202 -1.143359 0.789479 2 6 0 0.448714 0.049466 1.420994 3 6 0 -0.194553 1.101458 1.927881 4 6 0 -0.194553 1.101458 -1.927881 5 6 0 0.448714 0.049466 -1.420994 6 6 0 -0.220202 -1.143359 -0.789479 7 1 0 0.261079 -2.062025 1.147694 8 1 0 1.539903 0.049755 1.422810 9 1 0 1.539903 0.049755 -1.422810 10 1 0 -1.259825 -1.184767 -1.133124 11 1 0 0.261079 -2.062025 -1.147694 12 1 0 -1.259825 -1.184767 1.133124 13 1 0 0.336440 1.950957 2.349311 14 1 0 -1.281944 1.156016 1.937213 15 1 0 -1.281944 1.156016 -1.937213 16 1 0 0.336440 1.950957 -2.349311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506350 0.000000 3 C 2.517105 1.333197 0.000000 4 C 3.524756 3.568675 3.855762 0.000000 5 C 2.599321 2.841987 3.568675 1.333197 0.000000 6 C 1.578958 2.599321 3.524756 2.517105 1.506350 7 H 1.097222 2.137357 3.289972 4.435582 3.330429 8 H 2.218693 1.091190 2.090338 3.916828 3.045966 9 H 3.068503 3.045966 3.916828 2.090338 1.091190 10 H 2.186077 3.311488 3.966280 2.644478 2.127277 11 H 2.197321 3.330429 4.435582 3.289972 2.137357 12 H 1.095729 2.127277 2.644478 3.966280 3.311488 13 H 3.509661 2.118973 1.086833 4.392946 4.224153 14 H 2.780597 2.118046 1.088799 4.015514 3.936647 15 H 3.721462 3.936647 4.015514 1.088799 2.118046 16 H 4.442595 4.224153 4.392946 1.086833 2.118973 6 7 8 9 10 6 C 0.000000 7 H 2.197321 0.000000 8 H 3.068503 2.484088 0.000000 9 H 2.218693 3.564056 2.845620 0.000000 10 H 1.095729 2.878343 3.986893 3.073506 0.000000 11 H 1.097222 2.295388 3.564056 2.484088 1.755830 12 H 2.186077 1.755830 3.073506 3.986893 2.266248 13 H 4.442595 4.189700 2.433371 4.392242 4.950574 14 H 3.721462 3.655140 3.074288 4.525085 3.860923 15 H 2.780597 4.717347 4.525085 3.074288 2.475140 16 H 3.509661 5.323415 4.392242 2.433371 3.722894 11 12 13 14 15 11 H 0.000000 12 H 2.878343 0.000000 13 H 5.323415 3.722894 0.000000 14 H 4.717347 2.475140 1.849573 0.000000 15 H 3.655140 3.860923 4.650311 3.874427 0.000000 16 H 4.189700 4.950574 4.698622 4.650311 1.849573 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0096061 2.5377813 1.9215332 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3419735834 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.601132915 A.U. after 10 cycles Convg = 0.5113D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.48D+01 4.63D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.24D+00 4.26D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.79D-02 3.29D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.13D-05 6.53D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.50D-08 2.15D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.16D-12 5.24D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.94D-15 1.06D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 60.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138761 0.000351764 -0.000023028 2 6 -0.000047796 0.000505690 0.000059427 3 6 0.000156788 -0.000820909 0.001770082 4 6 0.000156788 -0.000820909 -0.001770082 5 6 -0.000047796 0.000505690 -0.000059427 6 6 -0.000138761 0.000351764 0.000023028 7 1 -0.000015293 0.000025624 -0.000002999 8 1 -0.000150423 0.000104220 -0.000114924 9 1 -0.000150423 0.000104220 0.000114924 10 1 -0.000007005 0.000035059 -0.000006816 11 1 -0.000015293 0.000025624 0.000002999 12 1 -0.000007005 0.000035059 0.000006816 13 1 0.000018533 -0.000059060 0.000164724 14 1 0.000183959 -0.000142389 0.000278019 15 1 0.000183959 -0.000142389 -0.000278019 16 1 0.000018533 -0.000059060 -0.000164724 ------------------------------------------------------------------- Cartesian Forces: Max 0.001770082 RMS 0.000430505 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30226 NET REACTION COORDINATE UP TO THIS POINT = 10.27333 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.222030 -1.138549 0.789112 2 6 0 0.448844 0.053189 1.420489 3 6 0 -0.192919 1.093307 1.953083 4 6 0 -0.192919 1.093307 -1.953083 5 6 0 0.448844 0.053189 -1.420489 6 6 0 -0.222030 -1.138549 -0.789112 7 1 0 0.258880 -2.057596 1.147273 8 1 0 1.539842 0.061652 1.402925 9 1 0 1.539842 0.061652 -1.402925 10 1 0 -1.261278 -1.179004 -1.134064 11 1 0 0.258880 -2.057596 -1.147273 12 1 0 -1.261278 -1.179004 1.134064 13 1 0 0.339280 1.941400 2.375835 14 1 0 -1.280316 1.138910 1.983364 15 1 0 -1.280316 1.138910 -1.983364 16 1 0 0.339280 1.941400 -2.375835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506303 0.000000 3 C 2.517311 1.333177 0.000000 4 C 3.535768 3.588132 3.906165 0.000000 5 C 2.598586 2.840979 3.588132 1.333177 0.000000 6 C 1.578223 2.598586 3.535768 2.517311 1.506303 7 H 1.097361 2.136855 3.283541 4.443481 3.329400 8 H 2.218432 1.091172 2.090322 3.915299 3.026883 9 H 3.057728 3.026883 3.915299 2.090322 1.091172 10 H 2.186384 3.311882 3.979355 2.641133 2.127172 11 H 2.196704 3.329400 4.443481 3.283541 2.136855 12 H 1.095749 2.127172 2.641133 3.979355 3.311882 13 H 3.509821 2.118968 1.086838 4.443200 4.241394 14 H 2.780832 2.117927 1.088775 4.084131 3.969257 15 H 3.740777 3.969257 4.084131 1.088775 2.117927 16 H 4.451745 4.241394 4.443200 1.086838 2.118968 6 7 8 9 10 6 C 0.000000 7 H 2.196704 0.000000 8 H 3.057728 2.489464 0.000000 9 H 2.218432 3.554657 2.805851 0.000000 10 H 1.095749 2.878768 3.977665 3.075352 0.000000 11 H 1.097361 2.294546 3.554657 2.489464 1.755841 12 H 2.186384 1.755841 3.075352 3.977665 2.268127 13 H 4.451745 4.184231 2.433383 4.387919 4.961663 14 H 3.740777 3.644972 3.074197 4.536600 3.884771 15 H 2.780832 4.731561 4.536600 3.074197 2.468684 16 H 3.509821 5.330171 4.387919 2.433383 3.720309 11 12 13 14 15 11 H 0.000000 12 H 2.878768 0.000000 13 H 5.330171 3.720309 0.000000 14 H 4.731561 2.468684 1.849626 0.000000 15 H 3.644972 3.884771 4.719078 3.966728 0.000000 16 H 4.184231 4.961663 4.751670 4.719078 1.849626 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0543018 2.5026292 1.9075956 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1400746281 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.601420755 A.U. after 10 cycles Convg = 0.5766D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.40D+01 4.59D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.15D+00 4.21D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.78D-02 3.29D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.11D-05 6.43D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.48D-08 2.12D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.12D-12 5.41D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 4.14D-15 1.12D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 60.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125661 0.000332129 -0.000018878 2 6 -0.000070621 0.000480254 0.000103365 3 6 0.000164329 -0.000775078 0.001608224 4 6 0.000164329 -0.000775078 -0.001608224 5 6 -0.000070621 0.000480254 -0.000103365 6 6 -0.000125661 0.000332129 0.000018878 7 1 -0.000012805 0.000024574 -0.000003315 8 1 -0.000142681 0.000096221 -0.000091515 9 1 -0.000142681 0.000096221 0.000091515 10 1 -0.000006292 0.000031019 -0.000005456 11 1 -0.000012805 0.000024574 0.000003315 12 1 -0.000006292 0.000031019 0.000005456 13 1 0.000019071 -0.000057649 0.000152478 14 1 0.000174661 -0.000131470 0.000247126 15 1 0.000174661 -0.000131470 -0.000247126 16 1 0.000019071 -0.000057649 -0.000152478 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608224 RMS 0.000395943 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30226 NET REACTION COORDINATE UP TO THIS POINT = 10.57559 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223838 -1.133581 0.788772 2 6 0 0.448732 0.056970 1.420505 3 6 0 -0.191090 1.084981 1.978320 4 6 0 -0.191090 1.084981 -1.978320 5 6 0 0.448732 0.056970 -1.420505 6 6 0 -0.223838 -1.133581 -0.788772 7 1 0 0.256820 -2.052994 1.146753 8 1 0 1.539162 0.073605 1.384544 9 1 0 1.539162 0.073605 -1.384544 10 1 0 -1.262729 -1.173387 -1.134941 11 1 0 0.256820 -2.052994 -1.146753 12 1 0 -1.262729 -1.173387 1.134941 13 1 0 0.342310 1.931430 2.402862 14 1 0 -1.278056 1.121678 2.028748 15 1 0 -1.278056 1.121678 -2.028748 16 1 0 0.342310 1.931430 -2.402862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506269 0.000000 3 C 2.517561 1.333169 0.000000 4 C 3.546814 3.608073 3.956641 0.000000 5 C 2.598204 2.841009 3.608073 1.333169 0.000000 6 C 1.577545 2.598204 3.546814 2.517561 1.506269 7 H 1.097498 2.136286 3.277044 4.451246 3.328602 8 H 2.218199 1.091149 2.090269 3.914781 3.009586 9 H 3.047748 3.009586 3.914781 2.090269 1.091149 10 H 2.186676 3.312579 3.992623 2.638167 2.127069 11 H 2.196044 3.328602 4.451246 3.277044 2.136286 12 H 1.095770 2.127069 2.638167 3.992623 3.312579 13 H 3.509999 2.118950 1.086842 4.493968 4.259467 14 H 2.781206 2.117867 1.088753 4.152040 4.001593 15 H 3.759786 4.001593 4.152040 1.088753 2.117867 16 H 4.461092 4.259467 4.493968 1.086842 2.118950 6 7 8 9 10 6 C 0.000000 7 H 2.196044 0.000000 8 H 3.047748 2.494668 0.000000 9 H 2.218199 3.546024 2.769087 0.000000 10 H 1.095770 2.879038 3.969053 3.076992 0.000000 11 H 1.097498 2.293506 3.546024 2.494668 1.755812 12 H 2.186676 1.755812 3.076992 3.969053 2.269882 13 H 4.461092 4.178606 2.433298 4.385021 4.973137 14 H 3.759786 3.634873 3.074113 4.548157 3.908515 15 H 2.781206 4.745333 4.548157 3.074113 2.463017 16 H 3.509999 5.336919 4.385021 2.433298 3.718019 11 12 13 14 15 11 H 0.000000 12 H 2.879038 0.000000 13 H 5.336919 3.718019 0.000000 14 H 4.745333 2.463017 1.849660 0.000000 15 H 3.634873 3.908515 4.787531 4.057496 0.000000 16 H 4.178606 4.973137 4.805724 4.787531 1.849660 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.1012606 2.4675517 1.8933082 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9324873924 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.601683516 A.U. after 10 cycles Convg = 0.6077D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.31D+01 4.55D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.07D+00 4.16D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.77D-02 3.29D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-05 6.32D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.45D-08 2.10D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.06D-12 5.56D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 4.36D-15 1.18D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 60.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114091 0.000313554 -0.000014870 2 6 -0.000087105 0.000454775 0.000140256 3 6 0.000167389 -0.000731046 0.001456972 4 6 0.000167389 -0.000731046 -0.001456972 5 6 -0.000087105 0.000454775 -0.000140256 6 6 -0.000114091 0.000313554 0.000014870 7 1 -0.000010941 0.000023453 -0.000003510 8 1 -0.000134696 0.000088934 -0.000071900 9 1 -0.000134696 0.000088934 0.000071900 10 1 -0.000005643 0.000028366 -0.000003841 11 1 -0.000010941 0.000023453 0.000003510 12 1 -0.000005643 0.000028366 0.000003841 13 1 0.000019252 -0.000056060 0.000140228 14 1 0.000165834 -0.000121975 0.000216852 15 1 0.000165834 -0.000121975 -0.000216852 16 1 0.000019252 -0.000056060 -0.000140228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001456972 RMS 0.000363787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30226 NET REACTION COORDINATE UP TO THIS POINT = 10.87785 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225624 -1.128434 0.788460 2 6 0 0.448425 0.060801 1.421036 3 6 0 -0.189106 1.076460 2.003567 4 6 0 -0.189106 1.076460 -2.003567 5 6 0 0.448425 0.060801 -1.421036 6 6 0 -0.225624 -1.128434 -0.788460 7 1 0 0.254821 -2.048232 1.146146 8 1 0 1.537956 0.085624 1.367625 9 1 0 1.537956 0.085624 -1.367625 10 1 0 -1.264186 -1.167796 -1.135728 11 1 0 0.254821 -2.048232 -1.146146 12 1 0 -1.264186 -1.167796 1.135728 13 1 0 0.345451 1.921064 2.430331 14 1 0 -1.275249 1.104239 2.073294 15 1 0 -1.275249 1.104239 -2.073294 16 1 0 0.345451 1.921064 -2.430331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506245 0.000000 3 C 2.517812 1.333174 0.000000 4 C 3.557851 3.628487 4.007134 0.000000 5 C 2.598172 2.842073 3.628487 1.333174 0.000000 6 C 1.576920 2.598172 3.557851 2.517812 1.506245 7 H 1.097631 2.135665 3.270465 4.458864 3.328052 8 H 2.218013 1.091121 2.090197 3.915282 2.994049 9 H 3.038561 2.994049 3.915282 2.090197 1.091121 10 H 2.186930 3.313538 4.005953 2.635455 2.126943 11 H 2.195349 3.328052 4.458864 3.270465 2.135665 12 H 1.095790 2.126943 2.635455 4.005953 3.313538 13 H 3.510171 2.118929 1.086846 4.545169 4.278343 14 H 2.781608 2.117843 1.088733 4.219156 4.033629 15 H 3.778383 4.033629 4.219156 1.088733 2.117843 16 H 4.470591 4.278343 4.545169 1.086846 2.118929 6 7 8 9 10 6 C 0.000000 7 H 2.195349 0.000000 8 H 3.038561 2.499766 0.000000 9 H 2.218013 3.538195 2.735250 0.000000 10 H 1.095790 2.879150 3.961040 3.078447 0.000000 11 H 1.097631 2.292293 3.538195 2.499766 1.755750 12 H 2.186930 1.755750 3.078447 3.961040 2.271457 13 H 4.470591 4.172847 2.433157 4.383535 4.984854 14 H 3.778383 3.624747 3.074031 4.559783 3.931932 15 H 2.781608 4.758570 4.559783 3.074031 2.457905 16 H 3.510171 5.343661 4.383535 2.433157 3.715909 11 12 13 14 15 11 H 0.000000 12 H 2.879150 0.000000 13 H 5.343661 3.715909 0.000000 14 H 4.758570 2.457905 1.849688 0.000000 15 H 3.624747 3.931932 4.855565 4.146589 0.000000 16 H 4.172847 4.984854 4.860663 4.855565 1.849688 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.1505934 2.4326144 1.8787414 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7201544287 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.601922753 A.U. after 10 cycles Convg = 0.3162D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.23D+01 4.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 3.98D+00 4.12D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.76D-02 3.29D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.06D-05 6.19D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.43D-08 2.07D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.00D-12 5.67D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 4.58D-15 1.24D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 60.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102895 0.000296031 -0.000011415 2 6 -0.000099202 0.000430429 0.000169619 3 6 0.000167264 -0.000689367 0.001310949 4 6 0.000167264 -0.000689367 -0.001310949 5 6 -0.000099202 0.000430429 -0.000169619 6 6 -0.000102895 0.000296031 0.000011415 7 1 -0.000009552 0.000022276 -0.000003599 8 1 -0.000126457 0.000082120 -0.000055330 9 1 -0.000126457 0.000082120 0.000055330 10 1 -0.000005045 0.000026057 -0.000002460 11 1 -0.000009552 0.000022276 0.000003599 12 1 -0.000005045 0.000026057 0.000002460 13 1 0.000018809 -0.000054209 0.000128269 14 1 0.000157078 -0.000113336 0.000189063 15 1 0.000157078 -0.000113336 -0.000189063 16 1 0.000018809 -0.000054209 -0.000128269 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310949 RMS 0.000333175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30226 NET REACTION COORDINATE UP TO THIS POINT = 11.18012 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227376 -1.123100 0.788171 2 6 0 0.447959 0.064689 1.422044 3 6 0 -0.187004 1.067726 2.028785 4 6 0 -0.187004 1.067726 -2.028785 5 6 0 0.447959 0.064689 -1.422044 6 6 0 -0.227376 -1.123100 -0.788171 7 1 0 0.252865 -2.043313 1.145463 8 1 0 1.536298 0.097758 1.352047 9 1 0 1.536298 0.097758 -1.352047 10 1 0 -1.265641 -1.162175 -1.136420 11 1 0 0.252865 -2.043313 -1.145463 12 1 0 -1.265641 -1.162175 1.136420 13 1 0 0.348630 1.910322 2.458168 14 1 0 -1.271976 1.086499 2.117007 15 1 0 -1.271976 1.086499 -2.117007 16 1 0 0.348630 1.910322 -2.458168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506226 0.000000 3 C 2.518030 1.333190 0.000000 4 C 3.568836 3.649313 4.057570 0.000000 5 C 2.598455 2.844088 3.649313 1.333190 0.000000 6 C 1.576341 2.598455 3.568836 2.518030 1.506226 7 H 1.097762 2.135002 3.263788 4.466307 3.327736 8 H 2.217881 1.091089 2.090116 3.916712 2.980127 9 H 3.030111 2.980127 3.916712 2.090116 1.091089 10 H 2.187137 3.314718 4.019258 2.632913 2.126782 11 H 2.194621 3.327736 4.466307 3.263788 2.135002 12 H 1.095809 2.126782 2.632913 4.019258 3.314718 13 H 3.510317 2.118910 1.086849 4.596697 4.297938 14 H 2.781964 2.117839 1.088714 4.285452 4.065360 15 H 3.796521 4.065360 4.285452 1.088714 2.117839 16 H 4.480195 4.297938 4.596697 1.086849 2.118910 6 7 8 9 10 6 C 0.000000 7 H 2.194621 0.000000 8 H 3.030111 2.504808 0.000000 9 H 2.217881 3.531139 2.704094 0.000000 10 H 1.095809 2.879106 3.953576 3.079738 0.000000 11 H 1.097762 2.290925 3.531139 2.504808 1.755661 12 H 2.187137 1.755661 3.079738 3.953576 2.272839 13 H 4.480195 4.166965 2.432992 4.383342 4.996716 14 H 3.796521 3.614521 3.073951 4.571471 3.954916 15 H 2.781964 4.771223 4.571471 3.073951 2.453187 16 H 3.510317 5.350379 4.383342 2.432992 3.713910 11 12 13 14 15 11 H 0.000000 12 H 2.879106 0.000000 13 H 5.350379 3.713910 0.000000 14 H 4.771223 2.453187 1.849712 0.000000 15 H 3.614521 3.954916 4.923136 4.234013 0.000000 16 H 4.166965 4.996716 4.916337 4.923136 1.849712 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.2023888 2.3979239 1.8639792 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5046390227 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758171. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602139381 A.U. after 10 cycles Convg = 0.2859D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.14D+01 4.46D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 3.90D+00 4.07D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.74D-02 3.29D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D-05 6.26D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.40D-08 2.03D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.94D-12 5.72D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 4.78D-15 1.30D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 60.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091759 0.000277492 -0.000008483 2 6 -0.000108467 0.000407405 0.000190533 3 6 0.000165044 -0.000648456 0.001167206 4 6 0.000165044 -0.000648456 -0.001167206 5 6 -0.000108467 0.000407405 -0.000190533 6 6 -0.000091759 0.000277492 0.000008483 7 1 -0.000008334 0.000020980 -0.000003587 8 1 -0.000118830 0.000075684 -0.000041328 9 1 -0.000118830 0.000075684 0.000041328 10 1 -0.000004395 0.000023146 -0.000001705 11 1 -0.000008334 0.000020980 0.000003587 12 1 -0.000004395 0.000023146 0.000001705 13 1 0.000017911 -0.000051940 0.000116369 14 1 0.000148831 -0.000104311 0.000161202 15 1 0.000148831 -0.000104311 -0.000161202 16 1 0.000017911 -0.000051940 -0.000116369 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167206 RMS 0.000303305 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30227 NET REACTION COORDINATE UP TO THIS POINT = 11.48238 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.229086 -1.117577 0.787898 2 6 0 0.447350 0.068644 1.423490 3 6 0 -0.184808 1.058767 2.053959 4 6 0 -0.184808 1.058767 -2.053959 5 6 0 0.447350 0.068644 -1.423490 6 6 0 -0.229086 -1.117577 -0.787898 7 1 0 0.250972 -2.038226 1.144703 8 1 0 1.534242 0.110017 1.337738 9 1 0 1.534242 0.110017 -1.337738 10 1 0 -1.267078 -1.156535 -1.137030 11 1 0 0.250972 -2.038226 -1.144703 12 1 0 -1.267078 -1.156535 1.137030 13 1 0 0.351808 1.899190 2.486371 14 1 0 -1.268302 1.068459 2.159791 15 1 0 -1.268302 1.068459 -2.159791 16 1 0 0.351808 1.899190 -2.486371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506209 0.000000 3 C 2.518203 1.333213 0.000000 4 C 3.579747 3.670507 4.107918 0.000000 5 C 2.599024 2.846981 3.670507 1.333213 0.000000 6 C 1.575797 2.599024 3.579747 2.518203 1.506209 7 H 1.097889 2.134289 3.256995 4.473557 3.327624 8 H 2.217800 1.091054 2.090031 3.919039 2.967731 9 H 3.022357 2.967731 3.919039 2.090031 1.091054 10 H 2.187302 3.316111 4.032528 2.630520 2.126591 11 H 2.193855 3.327624 4.473557 3.256995 2.134289 12 H 1.095827 2.126591 2.630520 4.032528 3.316111 13 H 3.510431 2.118900 1.086851 4.648533 4.318222 14 H 2.782232 2.117837 1.088694 4.350833 4.096706 15 H 3.814132 4.096706 4.350833 1.088694 2.117837 16 H 4.489895 4.318222 4.648533 1.086851 2.118900 6 7 8 9 10 6 C 0.000000 7 H 2.193855 0.000000 8 H 3.022357 2.509779 0.000000 9 H 2.217800 3.524804 2.675477 0.000000 10 H 1.095827 2.878916 3.946647 3.080881 0.000000 11 H 1.097889 2.289406 3.524804 2.509779 1.755537 12 H 2.187302 1.755537 3.080881 3.946647 2.274059 13 H 4.489895 4.160947 2.432826 4.384415 5.008720 14 H 3.814132 3.604177 3.073863 4.583184 3.977390 15 H 2.782232 4.783238 4.583184 3.073863 2.448805 16 H 3.510431 5.357061 4.384415 2.432826 3.712003 11 12 13 14 15 11 H 0.000000 12 H 2.878916 0.000000 13 H 5.357061 3.712003 0.000000 14 H 4.783238 2.448805 1.849736 0.000000 15 H 3.604177 3.977390 4.990160 4.319583 0.000000 16 H 4.160947 5.008720 4.972742 4.990160 1.849736 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.2567224 2.3635558 1.8490779 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2870277111 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602333159 A.U. after 10 cycles Convg = 0.2679D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.06D+01 4.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 3.82D+00 4.02D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.73D-02 3.28D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.02D-05 6.35D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.38D-08 2.00D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.91D-12 5.73D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 4.97D-15 1.33D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 60.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080764 0.000256038 -0.000005827 2 6 -0.000115717 0.000383918 0.000204519 3 6 0.000162652 -0.000604493 0.001019073 4 6 0.000162652 -0.000604493 -0.001019073 5 6 -0.000115717 0.000383918 -0.000204519 6 6 -0.000080764 0.000256038 0.000005827 7 1 -0.000007138 0.000019464 -0.000003499 8 1 -0.000111235 0.000068884 -0.000028899 9 1 -0.000111235 0.000068884 0.000028899 10 1 -0.000003681 0.000019728 -0.000001337 11 1 -0.000007138 0.000019464 0.000003499 12 1 -0.000003681 0.000019728 0.000001337 13 1 0.000016757 -0.000049257 0.000103825 14 1 0.000139127 -0.000094282 0.000133267 15 1 0.000139127 -0.000094282 -0.000133267 16 1 0.000016757 -0.000049257 -0.000103825 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019073 RMS 0.000272595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30227 NET REACTION COORDINATE UP TO THIS POINT = 11.78465 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230765 -1.111864 0.787639 2 6 0 0.446605 0.072665 1.425349 3 6 0 -0.182515 1.049585 2.079081 4 6 0 -0.182515 1.049585 -2.079081 5 6 0 0.446605 0.072665 -1.425349 6 6 0 -0.230765 -1.111864 -0.787639 7 1 0 0.249145 -2.032961 1.143866 8 1 0 1.531828 0.122368 1.324658 9 1 0 1.531828 0.122368 -1.324658 10 1 0 -1.268500 -1.150891 -1.137574 11 1 0 0.249145 -2.032961 -1.143866 12 1 0 -1.268500 -1.150891 1.137574 13 1 0 0.355007 1.887643 2.514946 14 1 0 -1.264274 1.050181 2.201580 15 1 0 -1.264274 1.050181 -2.201580 16 1 0 0.355007 1.887643 -2.514946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506192 0.000000 3 C 2.518335 1.333240 0.000000 4 C 3.590581 3.692045 4.158161 0.000000 5 C 2.599858 2.850699 3.692045 1.333240 0.000000 6 C 1.575279 2.599858 3.590581 2.518335 1.506192 7 H 1.098013 2.133515 3.250084 4.480603 3.327690 8 H 2.217759 1.091017 2.089942 3.922262 2.956809 9 H 3.015272 2.956809 3.922262 2.089942 1.091017 10 H 2.187433 3.317718 4.045779 2.628287 2.126380 11 H 2.193045 3.327690 4.480603 3.250084 2.133515 12 H 1.095843 2.126380 2.628287 4.045779 3.317718 13 H 3.510521 2.118904 1.086853 4.700676 4.339178 14 H 2.782411 2.117824 1.088673 4.415231 4.127622 15 H 3.831190 4.127622 4.415231 1.088673 2.117824 16 H 4.499693 4.339178 4.700676 1.086853 2.118904 6 7 8 9 10 6 C 0.000000 7 H 2.193045 0.000000 8 H 3.015272 2.514638 0.000000 9 H 2.217759 3.519138 2.649316 0.000000 10 H 1.095843 2.878587 3.940256 3.081887 0.000000 11 H 1.098013 2.287732 3.519138 2.514638 1.755373 12 H 2.187433 1.755373 3.081887 3.940256 2.275148 13 H 4.499693 4.154781 2.432671 4.386760 5.020893 14 H 3.831190 3.593740 3.073763 4.594930 3.999336 15 H 2.782411 4.794603 4.594930 3.073763 2.444759 16 H 3.510521 5.363697 4.386760 2.432671 3.710205 11 12 13 14 15 11 H 0.000000 12 H 2.878587 0.000000 13 H 5.363697 3.710205 0.000000 14 H 4.794603 2.444759 1.849760 0.000000 15 H 3.593740 3.999336 5.056583 4.403161 0.000000 16 H 4.154781 5.020893 5.029892 5.056583 1.849760 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.3136345 2.3295617 1.8340717 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0677672415 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602503411 A.U. after 10 cycles Convg = 0.2571D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.97D+01 4.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 3.74D+00 3.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.72D-02 3.28D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.99D-05 6.43D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D-08 1.96D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.15D-12 5.70D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-15 1.35D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 60.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070959 0.000231229 -0.000003425 2 6 -0.000120142 0.000358333 0.000212605 3 6 0.000159689 -0.000555184 0.000864656 4 6 0.000159689 -0.000555184 -0.000864656 5 6 -0.000120142 0.000358333 -0.000212605 6 6 -0.000070959 0.000231229 0.000003425 7 1 -0.000006051 0.000017674 -0.000003340 8 1 -0.000103462 0.000061509 -0.000017861 9 1 -0.000103462 0.000061509 0.000017861 10 1 -0.000003030 0.000016775 -0.000000773 11 1 -0.000006051 0.000017674 0.000003340 12 1 -0.000003030 0.000016775 0.000000773 13 1 0.000015572 -0.000046171 0.000090066 14 1 0.000128383 -0.000084165 0.000109649 15 1 0.000128383 -0.000084165 -0.000109649 16 1 0.000015572 -0.000046171 -0.000090066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864656 RMS 0.000240611 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30227 NET REACTION COORDINATE UP TO THIS POINT = 12.08692 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.232459 -1.105978 0.787394 2 6 0 0.445722 0.076746 1.427544 3 6 0 -0.180083 1.040197 2.104110 4 6 0 -0.180083 1.040197 -2.104110 5 6 0 0.445722 0.076746 -1.427544 6 6 0 -0.232459 -1.105978 -0.787394 7 1 0 0.247329 -2.027538 1.142961 8 1 0 1.529073 0.134825 1.312560 9 1 0 1.529073 0.134825 -1.312560 10 1 0 -1.269953 -1.145224 -1.138065 11 1 0 0.247329 -2.027538 -1.142961 12 1 0 -1.269953 -1.145224 1.138065 13 1 0 0.358343 1.875711 2.543733 14 1 0 -1.259863 1.031661 2.242606 15 1 0 -1.259863 1.031661 -2.242606 16 1 0 0.358343 1.875711 -2.543733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506174 0.000000 3 C 2.518443 1.333271 0.000000 4 C 3.601334 3.713819 4.208221 0.000000 5 C 2.600907 2.855088 3.713819 1.333271 0.000000 6 C 1.574788 2.600907 3.601334 2.518443 1.506174 7 H 1.098134 2.132688 3.243068 4.487443 3.327892 8 H 2.217743 1.090982 2.089848 3.926137 2.947065 9 H 3.008720 2.947065 3.926137 2.089848 1.090982 10 H 2.187539 3.319503 4.059013 2.626237 2.126158 11 H 2.192200 3.327892 4.487443 3.243068 2.132688 12 H 1.095858 2.126158 2.626237 4.059013 3.319503 13 H 3.510590 2.118912 1.086855 4.752939 4.360613 14 H 2.782571 2.117831 1.088659 4.478833 4.158231 15 H 3.847851 4.158231 4.478833 1.088659 2.117831 16 H 4.509537 4.360613 4.752939 1.086855 2.118912 6 7 8 9 10 6 C 0.000000 7 H 2.192200 0.000000 8 H 3.008720 2.519413 0.000000 9 H 2.217743 3.514009 2.625120 0.000000 10 H 1.095858 2.878142 3.934289 3.082777 0.000000 11 H 1.098134 2.285921 3.514009 2.519413 1.755177 12 H 2.187539 1.755177 3.082777 3.934289 2.276131 13 H 4.509537 4.148475 2.432505 4.390022 5.033193 14 H 3.847851 3.583231 3.073672 4.606700 4.020929 15 H 2.782571 4.805454 4.606700 3.073672 2.441094 16 H 3.510590 5.370232 4.390022 2.432505 3.708544 11 12 13 14 15 11 H 0.000000 12 H 2.878142 0.000000 13 H 5.370232 3.708544 0.000000 14 H 4.805454 2.441094 1.849781 0.000000 15 H 3.583231 4.020929 5.122504 4.485212 0.000000 16 H 4.148475 5.033193 5.087466 5.122504 1.849781 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.3730746 2.2960634 1.8190197 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8478645496 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602650438 A.U. after 10 cycles Convg = 0.2504D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.88D+01 4.32D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 3.66D+00 3.93D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.70D-02 3.27D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.97D-05 6.49D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.33D-08 1.93D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.41D-12 5.62D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.34D-15 1.36D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 60.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063680 0.000204424 -0.000001252 2 6 -0.000120869 0.000332455 0.000214837 3 6 0.000154666 -0.000504445 0.000713992 4 6 0.000154666 -0.000504445 -0.000713992 5 6 -0.000120869 0.000332455 -0.000214837 6 6 -0.000063680 0.000204424 0.000001252 7 1 -0.000005282 0.000015710 -0.000003109 8 1 -0.000097532 0.000054510 -0.000008776 9 1 -0.000097532 0.000054510 0.000008776 10 1 -0.000002619 0.000014636 -0.000000035 11 1 -0.000005282 0.000015710 0.000003109 12 1 -0.000002619 0.000014636 0.000000035 13 1 0.000014656 -0.000042595 0.000075770 14 1 0.000120660 -0.000074694 0.000090022 15 1 0.000120660 -0.000074694 -0.000090022 16 1 0.000014656 -0.000042595 -0.000075770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713992 RMS 0.000209601 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30228 NET REACTION COORDINATE UP TO THIS POINT = 12.38920 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234251 -1.099939 0.787164 2 6 0 0.444697 0.080879 1.429969 3 6 0 -0.177429 1.030626 2.129003 4 6 0 -0.177429 1.030626 -2.129003 5 6 0 0.444697 0.080879 -1.429969 6 6 0 -0.234251 -1.099939 -0.787164 7 1 0 0.245401 -2.021991 1.142004 8 1 0 1.525965 0.147417 1.301103 9 1 0 1.525965 0.147417 -1.301103 10 1 0 -1.271517 -1.139470 -1.138516 11 1 0 0.245401 -2.021991 -1.142004 12 1 0 -1.271517 -1.139470 1.138516 13 1 0 0.361988 1.863450 2.572502 14 1 0 -1.254965 1.012879 2.283182 15 1 0 -1.254965 1.012879 -2.283182 16 1 0 0.361988 1.863450 -2.572502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506155 0.000000 3 C 2.518545 1.333307 0.000000 4 C 3.612003 3.735685 4.258006 0.000000 5 C 2.602111 2.859939 3.735685 1.333307 0.000000 6 C 1.574328 2.602111 3.612003 2.518545 1.506155 7 H 1.098252 2.131831 3.235958 4.494078 3.328187 8 H 2.217745 1.090951 2.089743 3.930297 2.938082 9 H 3.002519 2.938082 3.930297 2.089743 1.090951 10 H 2.187630 3.321409 4.072226 2.624387 2.125931 11 H 2.191331 3.328187 4.494078 3.235958 2.131831 12 H 1.095870 2.125931 2.624387 4.072226 3.321409 13 H 3.510642 2.118910 1.086857 4.805071 4.382257 14 H 2.782791 2.117887 1.088656 4.541892 4.188672 15 H 3.864309 4.188672 4.541892 1.088656 2.117887 16 H 4.519351 4.382257 4.805071 1.086857 2.118910 6 7 8 9 10 6 C 0.000000 7 H 2.191331 0.000000 8 H 3.002519 2.524181 0.000000 9 H 2.217745 3.509266 2.602206 0.000000 10 H 1.095870 2.877612 3.928578 3.083572 0.000000 11 H 1.098252 2.284007 3.509266 2.524181 1.754963 12 H 2.187630 1.754963 3.083572 3.928578 2.277032 13 H 4.519351 4.142049 2.432297 4.393680 5.045544 14 H 3.864309 3.572649 3.073610 4.618409 4.042387 15 H 2.782791 4.815956 4.618409 3.073610 2.437855 16 H 3.510642 5.376597 4.393680 2.432297 3.707045 11 12 13 14 15 11 H 0.000000 12 H 2.877612 0.000000 13 H 5.376597 3.707045 0.000000 14 H 4.815956 2.437855 1.849788 0.000000 15 H 3.572649 4.042387 5.188032 4.566364 0.000000 16 H 4.142049 5.045544 5.145003 5.188032 1.849788 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.4349814 2.2632050 1.8039912 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6288170799 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758477. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602775663 A.U. after 10 cycles Convg = 0.2485D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.79D+01 4.27D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 3.58D+00 3.89D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.68D-02 3.26D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.02D-05 6.76D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D-08 1.89D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.68D-12 5.52D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.55D-15 1.35D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 61.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059191 0.000177883 0.000000628 2 6 -0.000119163 0.000308433 0.000212373 3 6 0.000148336 -0.000456329 0.000575413 4 6 0.000148335 -0.000456329 -0.000575413 5 6 -0.000119163 0.000308433 -0.000212373 6 6 -0.000059191 0.000177883 -0.000000628 7 1 -0.000004925 0.000013713 -0.000002837 8 1 -0.000094159 0.000048345 -0.000001392 9 1 -0.000094159 0.000048345 0.000001392 10 1 -0.000002485 0.000012623 0.000000348 11 1 -0.000004925 0.000013713 0.000002837 12 1 -0.000002485 0.000012623 -0.000000348 13 1 0.000014108 -0.000038625 0.000062064 14 1 0.000117479 -0.000066042 0.000071333 15 1 0.000117479 -0.000066042 -0.000071333 16 1 0.000014108 -0.000038625 -0.000062064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575413 RMS 0.000181579 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30228 NET REACTION COORDINATE UP TO THIS POINT = 12.69148 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236247 -1.093750 0.786948 2 6 0 0.443532 0.085042 1.432549 3 6 0 -0.174452 1.020889 2.153729 4 6 0 -0.174452 1.020889 -2.153729 5 6 0 0.443532 0.085042 -1.432549 6 6 0 -0.236247 -1.093750 -0.786948 7 1 0 0.243195 -2.016349 1.141004 8 1 0 1.522498 0.160107 1.290057 9 1 0 1.522498 0.160107 -1.290057 10 1 0 -1.273294 -1.133542 -1.138946 11 1 0 0.243195 -2.016349 -1.141004 12 1 0 -1.273294 -1.133542 1.138946 13 1 0 0.366126 1.850882 2.601106 14 1 0 -1.249461 0.993872 2.323451 15 1 0 -1.249461 0.993872 -2.323451 16 1 0 0.366126 1.850882 -2.601106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506137 0.000000 3 C 2.518652 1.333347 0.000000 4 C 3.622582 3.757540 4.307458 0.000000 5 C 2.603425 2.865099 3.757540 1.333347 0.000000 6 C 1.573897 2.603425 3.622582 2.518652 1.506137 7 H 1.098366 2.130957 3.228755 4.500501 3.328537 8 H 2.217760 1.090921 2.089621 3.934494 2.929571 9 H 2.996547 2.929571 3.934494 2.089621 1.090921 10 H 2.187720 3.323406 4.085430 2.622749 2.125709 11 H 2.190446 3.328537 4.500501 3.228755 2.130957 12 H 1.095880 2.125709 2.622749 4.085430 3.323406 13 H 3.510681 2.118893 1.086858 4.856910 4.403926 14 H 2.783093 2.117995 1.088659 4.604510 4.218973 15 H 3.880638 4.218973 4.604510 1.088659 2.117995 16 H 4.529087 4.403926 4.856910 1.086858 2.118893 6 7 8 9 10 6 C 0.000000 7 H 2.190446 0.000000 8 H 2.996547 2.528991 0.000000 9 H 2.217760 3.504802 2.580113 0.000000 10 H 1.095880 2.877023 3.923013 3.084285 0.000000 11 H 1.098366 2.282009 3.504802 2.528991 1.754734 12 H 2.187720 1.754734 3.084285 3.923013 2.277892 13 H 4.529087 4.135516 2.432030 4.397393 5.057912 14 H 3.880638 3.561970 3.073569 4.629941 4.063822 15 H 2.783093 4.826169 4.629941 3.073569 2.435059 16 H 3.510681 5.382749 4.397393 2.432030 3.705725 11 12 13 14 15 11 H 0.000000 12 H 2.877023 0.000000 13 H 5.382749 3.705725 0.000000 14 H 4.826169 2.435059 1.849778 0.000000 15 H 3.561970 4.063822 5.253175 4.646902 0.000000 16 H 4.135516 5.057912 5.202212 5.253175 1.849778 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.4993507 2.2310825 1.7890382 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4118803716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758477. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602880733 A.U. after 10 cycles Convg = 0.2516D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.71D+01 4.22D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 3.51D+00 3.85D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-02 3.25D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.13D-05 7.07D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.38D-08 1.84D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.96D-12 5.37D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.74D-15 1.32D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 61.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056535 0.000152534 0.000002259 2 6 -0.000115863 0.000286155 0.000207536 3 6 0.000141955 -0.000411242 0.000448990 4 6 0.000141955 -0.000411242 -0.000448990 5 6 -0.000115863 0.000286155 -0.000207536 6 6 -0.000056535 0.000152534 -0.000002259 7 1 -0.000004877 0.000011739 -0.000002560 8 1 -0.000092059 0.000042712 0.000004954 9 1 -0.000092059 0.000042712 -0.000004954 10 1 -0.000002585 0.000010508 0.000000343 11 1 -0.000004877 0.000011739 0.000002560 12 1 -0.000002585 0.000010508 -0.000000343 13 1 0.000013726 -0.000034524 0.000049380 14 1 0.000116238 -0.000057883 0.000051653 15 1 0.000116238 -0.000057883 -0.000051653 16 1 0.000013726 -0.000034524 -0.000049380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448990 RMS 0.000156747 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30228 NET REACTION COORDINATE UP TO THIS POINT = 12.99376 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238561 -1.087381 0.786746 2 6 0 0.442251 0.089190 1.435274 3 6 0 -0.171057 1.010996 2.178275 4 6 0 -0.171057 1.010996 -2.178275 5 6 0 0.442251 0.089190 -1.435274 6 6 0 -0.238561 -1.087382 -0.786746 7 1 0 0.240493 -2.010637 1.139962 8 1 0 1.518709 0.172735 1.279414 9 1 0 1.518709 0.172735 -1.279414 10 1 0 -1.275402 -1.127298 -1.139366 11 1 0 0.240493 -2.010637 -1.139962 12 1 0 -1.275402 -1.127298 1.139366 13 1 0 0.370915 1.837973 2.629539 14 1 0 -1.243266 0.974761 2.363307 15 1 0 -1.243266 0.974761 -2.363307 16 1 0 0.370915 1.837973 -2.629539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506126 0.000000 3 C 2.518750 1.333388 0.000000 4 C 3.633056 3.779367 4.356550 0.000000 5 C 2.604842 2.870549 3.779367 1.333388 0.000000 6 C 1.573491 2.604842 3.633056 2.518750 1.506126 7 H 1.098479 2.130068 3.221449 4.506699 3.328937 8 H 2.217795 1.090887 2.089484 3.938732 2.921520 9 H 2.990804 2.921520 3.938732 2.089484 1.090887 10 H 2.187816 3.325500 4.098612 2.621300 2.125497 11 H 2.189543 3.328937 4.506699 3.221449 2.130068 12 H 1.095889 2.125497 2.621300 4.098612 3.325500 13 H 3.510705 2.118868 1.086860 4.908432 4.425612 14 H 2.783417 2.118124 1.088661 4.666574 4.249050 15 H 3.896755 4.249050 4.666574 1.088661 2.118124 16 H 4.538741 4.425612 4.908432 1.086860 2.118868 6 7 8 9 10 6 C 0.000000 7 H 2.189543 0.000000 8 H 2.990804 2.533850 0.000000 9 H 2.217795 3.500619 2.558829 0.000000 10 H 1.095889 2.876380 3.917606 3.084924 0.000000 11 H 1.098479 2.279925 3.500619 2.533850 1.754487 12 H 2.187816 1.754487 3.084924 3.917606 2.278732 13 H 4.538741 4.128880 2.431725 4.401178 5.070290 14 H 3.896755 3.551157 3.073528 4.641247 4.085144 15 H 2.783417 4.836015 4.641247 3.073528 2.432636 16 H 3.510705 5.388687 4.401178 2.431725 3.704566 11 12 13 14 15 11 H 0.000000 12 H 2.876380 0.000000 13 H 5.388687 3.704566 0.000000 14 H 4.836015 2.432636 1.849756 0.000000 15 H 3.551157 4.085144 5.317822 4.726614 0.000000 16 H 4.128880 5.070290 5.259079 5.317822 1.849756 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.5662599 2.1997085 1.7741845 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1974721620 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758477. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602966710 A.U. after 10 cycles Convg = 0.2597D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.62D+01 4.17D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 3.44D+00 3.81D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.70D-02 3.23D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.25D-05 7.39D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.44D-08 1.80D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.23D-12 5.20D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.92D-15 1.28D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 61.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053993 0.000127553 0.000003908 2 6 -0.000110931 0.000263624 0.000201346 3 6 0.000135520 -0.000366231 0.000329379 4 6 0.000135520 -0.000366231 -0.000329379 5 6 -0.000110931 0.000263624 -0.000201346 6 6 -0.000053993 0.000127553 -0.000003908 7 1 -0.000004963 0.000009774 -0.000002284 8 1 -0.000089077 0.000037040 0.000010685 9 1 -0.000089077 0.000037040 -0.000010685 10 1 -0.000002835 0.000008392 0.000000241 11 1 -0.000004963 0.000009774 0.000002284 12 1 -0.000002836 0.000008392 -0.000000241 13 1 0.000013141 -0.000030529 0.000037286 14 1 0.000113138 -0.000049623 0.000031725 15 1 0.000113138 -0.000049623 -0.000031725 16 1 0.000013141 -0.000030529 -0.000037286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366231 RMS 0.000133995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30228 NET REACTION COORDINATE UP TO THIS POINT = 13.29603 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241332 -1.080784 0.786555 2 6 0 0.440897 0.093254 1.438177 3 6 0 -0.167138 1.000966 2.202627 4 6 0 -0.167138 1.000966 -2.202627 5 6 0 0.440897 0.093254 -1.438177 6 6 0 -0.241332 -1.080784 -0.786555 7 1 0 0.237006 -2.004883 1.138873 8 1 0 1.514678 0.185038 1.269300 9 1 0 1.514678 0.185038 -1.269300 10 1 0 -1.277986 -1.120533 -1.139773 11 1 0 0.237006 -2.004883 -1.138873 12 1 0 -1.277986 -1.120533 1.139773 13 1 0 0.376528 1.824654 2.657855 14 1 0 -1.236328 0.955744 2.402536 15 1 0 -1.236328 0.955744 -2.402536 16 1 0 0.376528 1.824654 -2.657855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506125 0.000000 3 C 2.518819 1.333429 0.000000 4 C 3.643404 3.801198 4.405255 0.000000 5 C 2.606383 2.876355 3.801198 1.333429 0.000000 6 C 1.573110 2.606383 3.643404 2.518819 1.506125 7 H 1.098588 2.129162 3.214037 4.512658 3.329405 8 H 2.217863 1.090848 2.089340 3.943161 2.914080 9 H 2.985367 2.914080 3.943161 2.089340 1.090848 10 H 2.187914 3.327711 4.111737 2.620000 2.125296 11 H 2.188616 3.329405 4.512658 3.214037 2.129162 12 H 1.095899 2.125296 2.620000 4.111736 3.327711 13 H 3.510710 2.118845 1.086861 4.959670 4.447401 14 H 2.783677 2.118245 1.088657 4.727868 4.278791 15 H 3.912514 4.278791 4.727869 1.088657 2.118245 16 H 4.548327 4.447401 4.959670 1.086861 2.118845 6 7 8 9 10 6 C 0.000000 7 H 2.188616 0.000000 8 H 2.985367 2.538742 0.000000 9 H 2.217863 3.496784 2.538600 0.000000 10 H 1.095899 2.875675 3.912431 3.085492 0.000000 11 H 1.098588 2.277747 3.496784 2.538742 1.754217 12 H 2.187914 1.754217 3.085492 3.912431 2.279546 13 H 4.548327 4.122150 2.431421 4.405255 5.082669 14 H 3.912514 3.540179 3.073474 4.652354 4.106168 15 H 2.783677 4.845370 4.652354 3.073474 2.430480 16 H 3.510710 5.394439 4.405255 2.431421 3.703527 11 12 13 14 15 11 H 0.000000 12 H 2.875675 0.000000 13 H 5.394439 3.703527 0.000000 14 H 4.845370 2.430480 1.849728 0.000000 15 H 3.540179 4.106168 5.381809 4.805072 0.000000 16 H 4.122150 5.082669 5.315710 5.381809 1.849728 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6357870 2.1690573 1.7594395 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.9853203418 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758477. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.603033897 A.U. after 10 cycles Convg = 0.2724D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.53D+01 4.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 3.37D+00 3.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.79D-02 3.21D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.36D-05 7.71D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.50D-08 1.79D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.49D-12 5.02D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 6.07D-15 1.22D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 61.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049980 0.000101617 0.000005785 2 6 -0.000104573 0.000239375 0.000193275 3 6 0.000128086 -0.000318427 0.000211532 4 6 0.000128085 -0.000318427 -0.000211532 5 6 -0.000104573 0.000239376 -0.000193275 6 6 -0.000049980 0.000101617 -0.000005785 7 1 -0.000004995 0.000007833 -0.000002014 8 1 -0.000083943 0.000031034 0.000015773 9 1 -0.000083943 0.000031034 -0.000015773 10 1 -0.000003061 0.000006168 0.000000211 11 1 -0.000004995 0.000007833 0.000002015 12 1 -0.000003061 0.000006168 -0.000000211 13 1 0.000012073 -0.000026716 0.000025137 14 1 0.000106394 -0.000040884 0.000012789 15 1 0.000106394 -0.000040884 -0.000012789 16 1 0.000012073 -0.000026716 -0.000025137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318427 RMS 0.000112553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30227 NET REACTION COORDINATE UP TO THIS POINT = 13.59830 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244784 -1.073893 0.786376 2 6 0 0.439524 0.097114 1.441291 3 6 0 -0.162512 0.990845 2.226743 4 6 0 -0.162512 0.990845 -2.226743 5 6 0 0.439524 0.097114 -1.441291 6 6 0 -0.244784 -1.073893 -0.786376 7 1 0 0.232271 -1.999146 1.137735 8 1 0 1.510522 0.196592 1.259855 9 1 0 1.510522 0.196592 -1.259855 10 1 0 -1.281286 -1.112932 -1.140158 11 1 0 0.232272 -1.999146 -1.137735 12 1 0 -1.281286 -1.112931 1.140158 13 1 0 0.383300 1.810833 2.686070 14 1 0 -1.228535 0.937170 2.440908 15 1 0 -1.228535 0.937170 -2.440908 16 1 0 0.383300 1.810833 -2.686070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506138 0.000000 3 C 2.518842 1.333468 0.000000 4 C 3.653600 3.823045 4.453486 0.000000 5 C 2.608071 2.882582 3.823045 1.333468 0.000000 6 C 1.572752 2.608071 3.653600 2.518842 1.506138 7 H 1.098694 2.128240 3.206530 4.518364 3.329961 8 H 2.217976 1.090803 2.089200 3.947942 2.907425 9 H 2.980318 2.907425 3.947942 2.089200 1.090803 10 H 2.188011 3.330057 4.124749 2.618815 2.125107 11 H 2.187665 3.329961 4.518364 3.206530 2.128240 12 H 1.095911 2.125107 2.618815 4.124749 3.330057 13 H 3.510694 2.118836 1.086864 5.010592 4.469351 14 H 2.783813 2.118336 1.088647 4.788136 4.308083 15 H 3.927786 4.308083 4.788136 1.088647 2.118336 16 H 4.557852 4.469351 5.010592 1.086864 2.118836 6 7 8 9 10 6 C 0.000000 7 H 2.187665 0.000000 8 H 2.980318 2.543640 0.000000 9 H 2.217976 3.493369 2.519710 0.000000 10 H 1.095911 2.874897 3.907570 3.085996 0.000000 11 H 1.098694 2.275471 3.493369 2.543640 1.753921 12 H 2.188011 1.753921 3.085996 3.907570 2.280316 13 H 4.557852 4.115348 2.431151 4.409844 5.095024 14 H 3.927786 3.529046 3.073398 4.663318 4.126710 15 H 2.783813 4.854131 4.663318 3.073398 2.428507 16 H 3.510694 5.400022 4.409844 2.431151 3.702578 11 12 13 14 15 11 H 0.000000 12 H 2.874897 0.000000 13 H 5.400022 3.702578 0.000000 14 H 4.854131 2.428507 1.849703 0.000000 15 H 3.529046 4.126710 5.444925 4.881816 0.000000 16 H 4.115348 5.095024 5.372141 5.444924 1.849703 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7078905 2.1391341 1.7448247 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7751197559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758477. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.603082033 A.U. after 10 cycles Convg = 0.2887D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.45D+01 4.07D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 3.43D+00 4.13D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.88D-02 3.18D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.49D-05 8.03D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.57D-08 1.79D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.72D-12 4.81D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 6.23D-15 1.19D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043392 0.000073668 0.000008130 2 6 -0.000097110 0.000212530 0.000182083 3 6 0.000118617 -0.000265858 0.000092622 4 6 0.000118616 -0.000265858 -0.000092621 5 6 -0.000097110 0.000212531 -0.000182083 6 6 -0.000043391 0.000073668 -0.000008130 7 1 -0.000004882 0.000006061 -0.000001788 8 1 -0.000076051 0.000024608 0.000019899 9 1 -0.000076051 0.000024608 -0.000019899 10 1 -0.000003001 0.000003673 0.000000304 11 1 -0.000004882 0.000006061 0.000001789 12 1 -0.000003001 0.000003673 -0.000000304 13 1 0.000010316 -0.000023212 0.000012387 14 1 0.000095502 -0.000031470 -0.000004508 15 1 0.000095503 -0.000031470 0.000004508 16 1 0.000010316 -0.000023212 -0.000012387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265858 RMS 0.000092705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30224 NET REACTION COORDINATE UP TO THIS POINT = 13.90055 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001271 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 -0.184502 -1.218681 1.124600 2 6 0 0.403059 -0.003131 1.428581 3 6 0 -0.185929 1.221700 1.079472 4 6 0 -0.185929 1.221700 -1.079472 5 6 0 0.403059 -0.003131 -1.428581 6 6 0 -0.184502 -1.218681 -1.124600 7 1 0 0.337147 -2.147506 1.339201 8 1 0 1.477800 -0.000811 1.617129 9 1 0 1.477800 -0.000811 -1.617129 10 1 0 -1.268208 -1.298145 -1.103187 11 1 0 0.337147 -2.147506 -1.339201 12 1 0 -1.268208 -1.298145 1.103187 13 1 0 0.334769 2.146027 1.318322 14 1 0 -1.270005 1.301761 1.119566 15 1 0 -1.270005 1.301761 -1.119566 16 1 0 0.334769 2.146027 -1.318322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383905 0.000000 3 C 2.440798 1.403208 0.000000 4 C 3.288373 2.852621 2.158945 0.000000 5 C 2.888169 2.857161 2.852621 1.403208 0.000000 6 C 2.249200 2.888169 3.288373 2.440798 1.383905 7 H 1.086687 2.147249 3.419447 4.180328 3.501900 8 H 2.118735 1.091157 2.133448 3.396201 3.229771 9 H 3.429801 3.229771 3.396201 2.133448 1.091157 10 H 2.478662 3.298491 3.504989 2.742537 2.139176 11 H 2.684241 3.501900 4.180328 3.419447 2.147249 12 H 1.086826 2.139176 2.742537 3.504989 3.298491 13 H 3.410048 2.153067 1.087453 2.622007 3.488411 14 H 2.744261 2.144149 1.087768 2.453039 3.315861 15 H 3.545028 3.315861 2.453039 1.087768 2.144149 16 H 4.190318 3.488411 2.622007 1.087453 2.153067 6 7 8 9 10 6 C 0.000000 7 H 2.684241 0.000000 8 H 3.429801 2.446760 0.000000 9 H 2.118735 3.827437 3.234258 0.000000 10 H 1.086826 3.043655 4.077224 3.080222 0.000000 11 H 1.086687 2.678402 3.827437 2.446760 1.831470 12 H 2.478662 1.831470 3.080222 4.077224 2.206374 13 H 4.190318 4.293584 2.450452 3.812126 4.505059 14 H 3.545028 3.811643 3.081346 4.091042 3.420547 15 H 2.744261 4.530553 4.091042 3.081346 2.599958 16 H 3.410048 5.049441 3.812126 2.450452 3.805015 11 12 13 14 15 11 H 0.000000 12 H 3.043655 0.000000 13 H 5.049441 3.805015 0.000000 14 H 4.530553 2.599958 1.824168 0.000000 15 H 3.811643 3.420547 3.038318 2.239132 0.000000 16 H 4.293584 4.505059 2.636643 3.038318 1.824168 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.4427965 3.5699664 2.2813550 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1823620102 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543576906 A.U. after 14 cycles Convg = 0.3469D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D+02 8.27D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.33D+01 7.84D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-01 7.67D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-04 2.75D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.40D-08 5.88D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.92D-11 1.68D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.96D-14 3.90D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 69.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172662 0.000326973 0.005252654 2 6 0.000213348 -0.000701133 -0.000066402 3 6 -0.000492910 0.000338505 -0.005573868 4 6 -0.000492910 0.000338505 0.005573868 5 6 0.000213348 -0.000701133 0.000066402 6 6 -0.000172662 0.000326973 -0.005252654 7 1 -0.000033961 -0.000021161 0.000210170 8 1 -0.000014323 -0.000017687 0.000002338 9 1 -0.000014323 -0.000017687 -0.000002338 10 1 0.000311188 -0.000010134 0.000101357 11 1 -0.000033961 -0.000021161 -0.000210170 12 1 0.000311188 -0.000010134 -0.000101357 13 1 -0.000081412 -0.000008168 -0.000225191 14 1 0.000270731 0.000092805 0.000188647 15 1 0.000270731 0.000092805 -0.000188647 16 1 -0.000081412 -0.000008168 0.000225191 ------------------------------------------------------------------- Cartesian Forces: Max 0.005573868 RMS 0.001581436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30230 NET REACTION COORDINATE UP TO THIS POINT = 0.30230 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184054 -1.217283 1.146143 2 6 0 0.403452 -0.006152 1.428088 3 6 0 -0.186860 1.223200 1.055884 4 6 0 -0.186860 1.223200 -1.055884 5 6 0 0.403452 -0.006152 -1.428088 6 6 0 -0.184054 -1.217283 -1.146143 7 1 0 0.337784 -2.148158 1.350078 8 1 0 1.477992 -0.001531 1.617386 9 1 0 1.477992 -0.001531 -1.617386 10 1 0 -1.266433 -1.296792 -1.096108 11 1 0 0.337784 -2.148158 -1.350078 12 1 0 -1.266433 -1.296792 1.096108 13 1 0 0.333136 2.145200 1.307536 14 1 0 -1.269892 1.304091 1.127760 15 1 0 -1.269892 1.304091 -1.127760 16 1 0 0.333136 2.145200 -1.307536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375316 0.000000 3 C 2.442153 1.413616 0.000000 4 C 3.287079 2.833707 2.111768 0.000000 5 C 2.904939 2.856177 2.833707 1.413616 0.000000 6 C 2.292286 2.904939 3.287079 2.442153 1.375316 7 H 1.086478 2.144431 3.424596 4.174920 3.508662 8 H 2.112469 1.091097 2.141724 3.379064 3.229485 9 H 3.446382 3.229485 3.379064 2.141724 1.091097 10 H 2.491095 3.290263 3.485241 2.741797 2.136463 11 H 2.714768 3.508662 4.174920 3.424596 2.144431 12 H 1.086448 2.136463 2.741797 3.485241 3.290263 13 H 3.405852 2.155875 1.088031 2.589641 3.480935 14 H 2.745307 2.146396 1.088425 2.438812 3.324031 15 H 3.564689 3.324031 2.438812 1.088425 2.146396 16 H 4.194559 3.480935 2.589641 1.088031 2.155875 6 7 8 9 10 6 C 0.000000 7 H 2.714768 0.000000 8 H 3.446382 2.445309 0.000000 9 H 2.112469 3.835874 3.234773 0.000000 10 H 1.086448 3.046664 4.070949 3.079172 0.000000 11 H 1.086478 2.700156 3.835874 2.445309 1.833804 12 H 2.491095 1.833804 3.079172 4.070949 2.192216 13 H 4.194559 4.293572 2.452581 3.804513 4.492598 14 H 3.564689 3.814718 3.081436 4.097725 3.422016 15 H 2.745307 4.543383 4.097725 3.081436 2.601078 16 H 3.405852 5.049343 3.804513 2.452581 3.801399 11 12 13 14 15 11 H 0.000000 12 H 3.046664 0.000000 13 H 5.049343 3.801399 0.000000 14 H 4.543383 2.601078 1.819199 0.000000 15 H 3.814718 3.422016 3.034442 2.255521 0.000000 16 H 4.293572 4.492598 2.615073 3.034442 1.819199 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.4422974 3.5714191 2.2818512 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2062555026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.545008334 A.U. after 12 cycles Convg = 0.2346D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D+02 7.98D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.29D+01 7.48D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.84D-02 6.99D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.86D-05 2.31D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.58D-08 5.08D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.51D-11 1.47D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.79D-14 3.28D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 69.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104042 0.000447296 0.009745011 2 6 0.000306221 -0.001237035 -0.000267252 3 6 -0.000716738 0.000746335 -0.011302643 4 6 -0.000716738 0.000746335 0.011302643 5 6 0.000306221 -0.001237035 0.000267252 6 6 -0.000104042 0.000447296 -0.009745011 7 1 0.000019185 -0.000000669 0.000499213 8 1 -0.000005377 -0.000022136 0.000084220 9 1 -0.000005377 -0.000022136 -0.000084220 10 1 0.000289424 0.000066011 0.000263046 11 1 0.000019185 -0.000000669 -0.000499213 12 1 0.000289424 0.000066011 -0.000263046 13 1 -0.000063872 -0.000068520 -0.000405343 14 1 0.000275200 0.000068719 0.000271596 15 1 0.000275200 0.000068719 -0.000271596 16 1 -0.000063872 -0.000068520 0.000405343 ------------------------------------------------------------------- Cartesian Forces: Max 0.011302643 RMS 0.003071603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30218 NET REACTION COORDINATE UP TO THIS POINT = 0.60448 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183722 -1.216134 1.166625 2 6 0 0.403901 -0.008904 1.427384 3 6 0 -0.187797 1.224684 1.031373 4 6 0 -0.187797 1.224684 -1.031373 5 6 0 0.403901 -0.008904 -1.427384 6 6 0 -0.183722 -1.216134 -1.166625 7 1 0 0.338240 -2.148433 1.362968 8 1 0 1.477851 -0.001944 1.619670 9 1 0 1.477851 -0.001944 -1.619670 10 1 0 -1.264250 -1.295362 -1.088901 11 1 0 0.338240 -2.148433 -1.362968 12 1 0 -1.264250 -1.295362 1.088901 13 1 0 0.331621 2.143932 1.296931 14 1 0 -1.269022 1.306025 1.134424 15 1 0 -1.269022 1.306025 -1.134424 16 1 0 0.331621 2.143932 -1.296931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367735 0.000000 3 C 2.444566 1.424315 0.000000 4 C 3.284632 2.813775 2.062745 0.000000 5 C 2.920888 2.854767 2.813775 1.424315 0.000000 6 C 2.333251 2.920888 3.284632 2.444566 1.367735 7 H 1.086360 2.141505 3.429955 4.169833 3.516811 8 H 2.107209 1.091051 2.150603 3.362592 3.230782 9 H 3.463889 3.230782 3.362592 2.150603 1.091051 10 H 2.502243 3.281675 3.464815 2.740929 2.133605 11 H 2.745992 3.516811 4.169833 3.429955 2.141505 12 H 1.086213 2.133605 2.740929 3.464815 3.281675 13 H 3.401853 2.157996 1.088730 2.556523 3.473013 14 H 2.745943 2.147915 1.089167 2.422053 3.330251 15 H 3.582456 3.330251 2.422053 1.089167 2.147915 16 H 4.198182 3.473013 2.556523 1.088730 2.157996 6 7 8 9 10 6 C 0.000000 7 H 2.745992 0.000000 8 H 3.463889 2.443773 0.000000 9 H 2.107209 3.847371 3.239341 0.000000 10 H 1.086213 3.050799 4.065514 3.077948 0.000000 11 H 1.086360 2.725937 3.847371 2.443773 1.835979 12 H 2.502243 1.835979 3.077948 4.065514 2.177803 13 H 4.198182 4.292879 2.454136 3.798051 4.479703 14 H 3.582456 3.816911 3.080837 4.103794 3.422048 15 H 2.745943 4.555606 4.103794 3.080837 2.601789 16 H 3.401853 5.049704 3.798051 2.454136 3.797212 11 12 13 14 15 11 H 0.000000 12 H 3.050799 0.000000 13 H 5.049704 3.797212 0.000000 14 H 4.555606 2.601789 1.813989 0.000000 15 H 3.816911 3.422048 3.029131 2.268848 0.000000 16 H 4.292879 4.479703 2.593862 3.029131 1.813989 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.4418464 3.5743295 2.2828308 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2539065289 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.547314100 A.U. after 12 cycles Convg = 0.3129D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D+02 7.52D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.01D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 8.44D-02 6.06D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.22D-05 2.05D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.28D-08 4.81D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.13D-11 1.23D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.60D-14 2.44D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 68.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096455 0.000593103 0.013455363 2 6 0.000426506 -0.001595553 -0.000570705 3 6 -0.000862140 0.000951768 -0.016699861 4 6 -0.000862140 0.000951768 0.016699861 5 6 0.000426506 -0.001595553 0.000570705 6 6 -0.000096455 0.000593103 -0.013455363 7 1 0.000013277 -0.000007353 0.000794215 8 1 -0.000017863 -0.000010146 0.000168344 9 1 -0.000017863 -0.000010146 -0.000168344 10 1 0.000329728 0.000074898 0.000353279 11 1 0.000013277 -0.000007353 -0.000794215 12 1 0.000329728 0.000074898 -0.000353279 13 1 -0.000096043 -0.000107288 -0.000626075 14 1 0.000302988 0.000100570 0.000314468 15 1 0.000302988 0.000100570 -0.000314468 16 1 -0.000096043 -0.000107288 0.000626075 ------------------------------------------------------------------- Cartesian Forces: Max 0.016699861 RMS 0.004408837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30222 NET REACTION COORDINATE UP TO THIS POINT = 0.90670 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183540 -1.215165 1.186304 2 6 0 0.404442 -0.011307 1.426398 3 6 0 -0.188728 1.226002 1.006244 4 6 0 -0.188728 1.226002 -1.006244 5 6 0 0.404442 -0.011307 -1.426398 6 6 0 -0.183540 -1.215165 -1.186304 7 1 0 0.338353 -2.148526 1.377549 8 1 0 1.477551 -0.001928 1.622900 9 1 0 1.477551 -0.001928 -1.622900 10 1 0 -1.261701 -1.294299 -1.082482 11 1 0 0.338353 -2.148526 -1.377549 12 1 0 -1.261701 -1.294299 1.082482 13 1 0 0.330114 2.142416 1.285552 14 1 0 -1.267414 1.307940 1.139733 15 1 0 -1.267414 1.307940 -1.139733 16 1 0 0.330114 2.142416 -1.285552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361119 0.000000 3 C 2.447804 1.435031 0.000000 4 C 3.281249 2.792944 2.012489 0.000000 5 C 2.936190 2.852797 2.792944 1.435031 0.000000 6 C 2.372608 2.936190 3.281249 2.447804 1.361119 7 H 1.086328 2.138798 3.435566 4.165060 3.526216 8 H 2.102804 1.090992 2.159759 3.346147 3.232626 9 H 3.481781 3.232626 3.346147 2.159759 1.090992 10 H 2.513182 3.273620 3.444702 2.740256 2.130818 11 H 2.777927 3.526216 4.165060 3.435566 2.138798 12 H 1.086036 2.130818 2.740256 3.444702 3.273620 13 H 3.398094 2.159603 1.089507 2.522170 3.463917 14 H 2.746455 2.148882 1.089999 2.403226 3.334748 15 H 3.598790 3.334748 2.403226 1.089999 2.148882 16 H 4.200865 3.463917 2.522170 1.089507 2.159603 6 7 8 9 10 6 C 0.000000 7 H 2.777927 0.000000 8 H 3.481781 2.442509 0.000000 9 H 2.102804 3.861134 3.245801 0.000000 10 H 1.086036 3.056408 4.061136 3.076651 0.000000 11 H 1.086328 2.755099 3.861134 2.442509 1.837646 12 H 2.513182 1.837646 3.076651 4.061136 2.164965 13 H 4.200865 4.291936 2.455326 3.791295 4.466819 14 H 3.598790 3.818665 3.079617 4.108860 3.421976 15 H 2.746455 4.567532 4.108860 3.079617 2.602875 16 H 3.398094 5.050184 3.791295 2.455326 3.792905 11 12 13 14 15 11 H 0.000000 12 H 3.056408 0.000000 13 H 5.050184 3.792905 0.000000 14 H 4.567532 2.602875 1.808234 0.000000 15 H 3.818665 3.421976 3.021664 2.279465 0.000000 16 H 4.291936 4.466819 2.571103 3.021664 1.808234 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.4415780 3.5782447 2.2841849 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3259821430 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.550383287 A.U. after 12 cycles Convg = 0.3076D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D+02 6.93D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+01 6.78D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.08D-02 5.04D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.71D-05 1.89D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.80D-08 4.51D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.91D-11 1.03D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.47D-14 2.00D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 67.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144085 0.000640677 0.016304085 2 6 0.000563373 -0.001717500 -0.000979049 3 6 -0.000974564 0.001010546 -0.021424514 4 6 -0.000974564 0.001010546 0.021424514 5 6 0.000563373 -0.001717500 0.000979049 6 6 -0.000144085 0.000640677 -0.016304085 7 1 -0.000007047 0.000000352 0.001122437 8 1 -0.000034301 0.000020657 0.000268187 9 1 -0.000034301 0.000020657 -0.000268187 10 1 0.000360030 0.000062923 0.000387843 11 1 -0.000007047 0.000000352 -0.001122437 12 1 0.000360030 0.000062923 -0.000387843 13 1 -0.000115156 -0.000144946 -0.000851780 14 1 0.000351750 0.000127291 0.000290087 15 1 0.000351750 0.000127291 -0.000290087 16 1 -0.000115156 -0.000144946 0.000851780 ------------------------------------------------------------------- Cartesian Forces: Max 0.021424514 RMS 0.005530455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30223 NET REACTION COORDINATE UP TO THIS POINT = 1.20893 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183506 -1.214364 1.205312 2 6 0 0.405053 -0.013308 1.425095 3 6 0 -0.189623 1.227085 0.980683 4 6 0 -0.189623 1.227085 -0.980683 5 6 0 0.405053 -0.013308 -1.425095 6 6 0 -0.183506 -1.214364 -1.205312 7 1 0 0.338117 -2.148400 1.394128 8 1 0 1.477075 -0.001391 1.626953 9 1 0 1.477075 -0.001391 -1.626953 10 1 0 -1.258899 -1.293692 -1.077059 11 1 0 0.338117 -2.148400 -1.394128 12 1 0 -1.258899 -1.293692 1.077059 13 1 0 0.328703 2.140649 1.273204 14 1 0 -1.265111 1.309827 1.143497 15 1 0 -1.265111 1.309827 -1.143497 16 1 0 0.328703 2.140649 -1.273204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355449 0.000000 3 C 2.451769 1.445584 0.000000 4 C 3.277084 2.771277 1.961365 0.000000 5 C 2.950928 2.850190 2.771277 1.445584 0.000000 6 C 2.410624 2.950928 3.277084 2.451769 1.355449 7 H 1.086354 2.136366 3.441416 4.160785 3.537106 8 H 2.099194 1.090927 2.169032 3.329685 3.234868 9 H 3.500079 3.234868 3.329685 2.169032 1.090927 10 H 2.524278 3.266327 3.425196 2.739882 2.128203 11 H 2.810978 3.537106 4.160785 3.441416 2.136366 12 H 1.085916 2.128203 2.739882 3.425196 3.266327 13 H 3.394566 2.160655 1.090335 2.486618 3.453430 14 H 2.746859 2.149286 1.090884 2.382364 3.337333 15 H 3.613629 3.337333 2.382364 1.090884 2.149286 16 H 4.202560 3.453430 2.486618 1.090335 2.160655 6 7 8 9 10 6 C 0.000000 7 H 2.810978 0.000000 8 H 3.500079 2.441532 0.000000 9 H 2.099194 3.877345 3.253906 0.000000 10 H 1.085916 3.063943 4.057989 3.075383 0.000000 11 H 1.086354 2.788256 3.877345 2.441532 1.838891 12 H 2.524278 1.838891 3.075383 4.057989 2.154117 13 H 4.202560 4.290763 2.456060 3.783914 4.454090 14 H 3.613629 3.820012 3.077760 4.112696 3.421873 15 H 2.746859 4.579215 4.112696 3.077760 2.604374 16 H 3.394566 5.050811 3.783914 2.456060 3.788621 11 12 13 14 15 11 H 0.000000 12 H 3.063943 0.000000 13 H 5.050811 3.788621 0.000000 14 H 4.579215 2.604374 1.802035 0.000000 15 H 3.820012 3.421873 3.011802 2.286993 0.000000 16 H 4.290763 4.454090 2.546409 3.011802 1.802035 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.4416821 3.5828112 2.2858227 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4233228375 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554073086 A.U. after 12 cycles Convg = 0.3736D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.68D+01 6.27D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D+01 6.56D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.94D-02 4.29D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.65D-05 1.68D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.19D-08 4.50D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.69D-11 8.69D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.36D-14 1.87D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 66.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000236916 0.000623958 0.018328563 2 6 0.000681420 -0.001617046 -0.001468317 3 6 -0.001020707 0.000910245 -0.025131253 4 6 -0.001020707 0.000910245 0.025131253 5 6 0.000681420 -0.001617046 0.001468317 6 6 -0.000236916 0.000623957 -0.018328563 7 1 -0.000036951 0.000019470 0.001473599 8 1 -0.000056127 0.000071058 0.000371245 9 1 -0.000056127 0.000071058 -0.000371245 10 1 0.000384013 0.000030861 0.000369305 11 1 -0.000036951 0.000019470 -0.001473599 12 1 0.000384013 0.000030861 -0.000369305 13 1 -0.000120752 -0.000183405 -0.001071848 14 1 0.000406019 0.000144859 0.000204721 15 1 0.000406019 0.000144859 -0.000204721 16 1 -0.000120752 -0.000183405 0.001071848 ------------------------------------------------------------------- Cartesian Forces: Max 0.025131253 RMS 0.006387148 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30224 NET REACTION COORDINATE UP TO THIS POINT = 1.51117 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183610 -1.213701 1.223830 2 6 0 0.405705 -0.014887 1.423439 3 6 0 -0.190455 1.227880 0.954905 4 6 0 -0.190455 1.227880 -0.954905 5 6 0 0.405705 -0.014887 -1.423439 6 6 0 -0.183610 -1.213701 -1.223830 7 1 0 0.337532 -2.148001 1.413026 8 1 0 1.476393 -0.000244 1.631743 9 1 0 1.476393 -0.000244 -1.631743 10 1 0 -1.255918 -1.293610 -1.072732 11 1 0 0.337532 -2.148001 -1.413026 12 1 0 -1.255918 -1.293610 1.072732 13 1 0 0.327461 2.138630 1.259810 14 1 0 -1.262190 1.311652 1.145624 15 1 0 -1.262190 1.311652 -1.145624 16 1 0 0.327461 2.138630 -1.259810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350663 0.000000 3 C 2.456356 1.455816 0.000000 4 C 3.272346 2.748889 1.909809 0.000000 5 C 2.965211 2.846878 2.748889 1.455816 0.000000 6 C 2.447659 2.965211 3.272346 2.456356 1.350663 7 H 1.086417 2.134229 3.447495 4.157215 3.549698 8 H 2.096302 1.090861 2.178252 3.313219 3.237395 9 H 3.518861 3.237395 3.313219 2.178252 1.090861 10 H 2.535828 3.259906 3.406527 2.739891 2.125821 11 H 2.845613 3.549698 4.157215 3.447495 2.134229 12 H 1.085845 2.125821 2.739891 3.406527 3.259906 13 H 3.391255 2.161141 1.091178 2.450033 3.441450 14 H 2.747155 2.149130 1.091791 2.359630 3.337912 15 H 3.626989 3.337912 2.359630 1.091791 2.149130 16 H 4.203306 3.441450 2.450033 1.091178 2.161141 6 7 8 9 10 6 C 0.000000 7 H 2.845613 0.000000 8 H 3.518861 2.440840 0.000000 9 H 2.096302 3.896214 3.263486 0.000000 10 H 1.085845 3.073770 4.056168 3.074216 0.000000 11 H 1.086417 2.826052 3.896214 2.440840 1.839801 12 H 2.535828 1.839801 3.074216 4.056168 2.145464 13 H 4.203306 4.289381 2.456250 3.775699 4.441633 14 H 3.626989 3.820971 3.075259 4.115176 3.421773 15 H 2.747155 4.590752 4.115176 3.075259 2.606289 16 H 3.391255 5.051669 3.775699 2.456250 3.784489 11 12 13 14 15 11 H 0.000000 12 H 3.073770 0.000000 13 H 5.051669 3.784489 0.000000 14 H 4.590752 2.606289 1.795528 0.000000 15 H 3.820971 3.421773 2.999498 2.291247 0.000000 16 H 4.289381 4.441633 2.519619 2.999498 1.795528 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.4423729 3.5875409 2.2876007 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5458617819 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558215380 A.U. after 12 cycles Convg = 0.4340D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.28D+01 5.82D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D+01 6.37D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.07D-02 3.77D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.78D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.54D-08 4.33D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.48D-11 8.53D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.30D-14 1.55D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 65.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000352679 0.000577083 0.019616638 2 6 0.000759236 -0.001342138 -0.002000756 3 6 -0.000993705 0.000662609 -0.027513464 4 6 -0.000993705 0.000662609 0.027513464 5 6 0.000759236 -0.001342138 0.002000756 6 6 -0.000352679 0.000577083 -0.019616638 7 1 -0.000072835 0.000050966 0.001830027 8 1 -0.000083047 0.000137097 0.000466283 9 1 -0.000083047 0.000137097 -0.000466283 10 1 0.000399973 -0.000017240 0.000307434 11 1 -0.000072835 0.000050966 -0.001830027 12 1 0.000399973 -0.000017240 -0.000307434 13 1 -0.000112285 -0.000219260 -0.001263984 14 1 0.000455342 0.000150884 0.000075777 15 1 0.000455342 0.000150884 -0.000075777 16 1 -0.000112285 -0.000219260 0.001263984 ------------------------------------------------------------------- Cartesian Forces: Max 0.027513464 RMS 0.006939671 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30224 NET REACTION COORDINATE UP TO THIS POINT = 1.81341 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183845 -1.213136 1.242106 2 6 0 0.406376 -0.016046 1.421399 3 6 0 -0.191201 1.228346 0.929175 4 6 0 -0.191201 1.228346 -0.929175 5 6 0 0.406376 -0.016046 -1.421399 6 6 0 -0.183845 -1.213136 -1.242106 7 1 0 0.336598 -2.147249 1.434622 8 1 0 1.475465 0.001597 1.637216 9 1 0 1.475465 0.001597 -1.637216 10 1 0 -1.252798 -1.294110 -1.069552 11 1 0 0.336598 -2.147249 -1.434622 12 1 0 -1.252798 -1.294110 1.069552 13 1 0 0.326450 2.136360 1.245408 14 1 0 -1.258752 1.313368 1.146107 15 1 0 -1.258752 1.313368 -1.146107 16 1 0 0.326450 2.136360 -1.245408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346673 0.000000 3 C 2.461466 1.465570 0.000000 4 C 3.267315 2.725951 1.858349 0.000000 5 C 2.979202 2.842798 2.725951 1.465570 0.000000 6 C 2.484212 2.979202 3.267315 2.461466 1.346673 7 H 1.086503 2.132385 3.453793 4.154605 3.564232 8 H 2.094038 1.090798 2.187238 3.296824 3.240122 9 H 3.538273 3.240122 3.296824 2.187238 1.090798 10 H 2.548132 3.254403 3.388905 2.740342 2.123700 11 H 2.882412 3.564232 4.154605 3.453793 2.132385 12 H 1.085814 2.123700 2.740342 3.388905 3.254403 13 H 3.388147 2.161068 1.091997 2.412730 3.427988 14 H 2.747337 2.148436 1.092681 2.335313 3.336477 15 H 3.638985 3.336477 2.335313 1.092681 2.148436 16 H 4.203243 3.427988 2.412730 1.091997 2.161068 6 7 8 9 10 6 C 0.000000 7 H 2.882412 0.000000 8 H 3.538273 2.440410 0.000000 9 H 2.094038 3.918002 3.274431 0.000000 10 H 1.085814 3.086245 4.055720 3.073193 0.000000 11 H 1.086503 2.869244 3.918002 2.440410 1.840462 12 H 2.548132 1.840462 3.073193 4.055720 2.139103 13 H 4.203243 4.287798 2.455802 3.766559 4.429581 14 H 3.638985 3.821551 3.072112 4.116257 3.421713 15 H 2.747337 4.602300 4.116257 3.072112 2.608608 16 H 3.388147 5.052917 3.766559 2.455802 3.780619 11 12 13 14 15 11 H 0.000000 12 H 3.086245 0.000000 13 H 5.052917 3.780619 0.000000 14 H 4.602300 2.608608 1.788867 0.000000 15 H 3.821551 3.421713 2.984883 2.292214 0.000000 16 H 4.287798 4.429581 2.490816 2.984883 1.788867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.4438710 3.5917500 2.2892989 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6914853544 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.562620791 A.U. after 12 cycles Convg = 0.4511D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.92D+01 5.67D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.58D+00 6.22D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.42D-02 3.37D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 3.98D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.90D-08 4.00D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.26D-11 9.13D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.27D-14 1.49D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 63.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000470881 0.000530417 0.020272388 2 6 0.000789901 -0.000960422 -0.002520595 3 6 -0.000899790 0.000302244 -0.028302327 4 6 -0.000899790 0.000302244 0.028302327 5 6 0.000789901 -0.000960422 0.002520595 6 6 -0.000470881 0.000530417 -0.020272388 7 1 -0.000111007 0.000095814 0.002170484 8 1 -0.000113542 0.000212610 0.000544026 9 1 -0.000113542 0.000212610 -0.000544026 10 1 0.000407372 -0.000076502 0.000212843 11 1 -0.000111007 0.000095814 -0.002170484 12 1 0.000407372 -0.000076502 -0.000212843 13 1 -0.000091124 -0.000248736 -0.001399875 14 1 0.000489072 0.000144576 -0.000072353 15 1 0.000489072 0.000144576 0.000072353 16 1 -0.000091124 -0.000248736 0.001399875 ------------------------------------------------------------------- Cartesian Forces: Max 0.028302327 RMS 0.007155691 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30224 NET REACTION COORDINATE UP TO THIS POINT = 2.11565 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184201 -1.212624 1.260479 2 6 0 0.407051 -0.016806 1.418952 3 6 0 -0.191845 1.228447 0.903836 4 6 0 -0.191845 1.228447 -0.903836 5 6 0 0.407051 -0.016806 -1.418952 6 6 0 -0.184201 -1.212624 -1.260479 7 1 0 0.335311 -2.146020 1.459428 8 1 0 1.474252 0.004226 1.643347 9 1 0 1.474252 0.004226 -1.643347 10 1 0 -1.249550 -1.295265 -1.067589 11 1 0 0.335311 -2.146020 -1.459428 12 1 0 -1.249550 -1.295265 1.067589 13 1 0 0.325731 2.133840 1.230166 14 1 0 -1.254918 1.314927 1.145019 15 1 0 -1.254918 1.314927 -1.145019 16 1 0 0.325731 2.133840 -1.230166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343382 0.000000 3 C 2.466999 1.474678 0.000000 4 C 3.262384 2.702716 1.807672 0.000000 5 C 2.993144 2.837904 2.702716 1.474678 0.000000 6 C 2.520958 2.993144 3.262384 2.466999 1.343382 7 H 1.086600 2.130807 3.460289 4.153304 3.581029 8 H 2.092315 1.090740 2.195786 3.280661 3.242998 9 H 3.558567 3.242998 3.280661 2.195786 1.090740 10 H 2.561582 3.249873 3.372592 2.741291 2.121849 11 H 2.922159 3.581029 4.153304 3.460289 2.130807 12 H 1.085820 2.121849 2.741291 3.372592 3.249873 13 H 3.385229 2.160447 1.092755 2.375202 3.413168 14 H 2.747413 2.147252 1.093513 2.309850 3.333107 15 H 3.649845 3.333107 2.309850 1.093513 2.147252 16 H 4.202638 3.413168 2.375202 1.092755 2.160447 6 7 8 9 10 6 C 0.000000 7 H 2.922159 0.000000 8 H 3.558567 2.440199 0.000000 9 H 2.092315 3.943089 3.286693 0.000000 10 H 1.085820 3.101836 4.056717 3.072340 0.000000 11 H 1.086600 2.918856 3.943089 2.440199 1.840953 12 H 2.561582 1.840953 3.072340 4.056717 2.135178 13 H 4.202638 4.286007 2.454603 3.756518 4.418139 14 H 3.649845 3.821757 3.068328 4.115980 3.421807 15 H 2.747413 4.614122 4.115980 3.068328 2.611345 16 H 3.385229 5.054820 3.756518 2.454603 3.777129 11 12 13 14 15 11 H 0.000000 12 H 3.101836 0.000000 13 H 5.054820 3.777129 0.000000 14 H 4.614122 2.611345 1.782223 0.000000 15 H 3.821757 3.421807 2.968261 2.290038 0.000000 16 H 4.286007 4.418139 2.460331 2.968261 1.782223 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.4463994 3.5944534 2.2905789 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8543963485 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.567082362 A.U. after 12 cycles Convg = 0.4396D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.60D+01 5.54D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.08D+00 6.66D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.96D-02 3.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 3.47D-05 1.07D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.30D-08 3.63D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.99D-11 9.01D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.17D-14 1.44D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 62.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000574908 0.000506129 0.020392193 2 6 0.000778106 -0.000545972 -0.002950036 3 6 -0.000753088 -0.000121193 -0.027280703 4 6 -0.000753088 -0.000121193 0.027280703 5 6 0.000778106 -0.000545972 0.002950036 6 6 -0.000574908 0.000506129 -0.020392193 7 1 -0.000147747 0.000154834 0.002470991 8 1 -0.000144713 0.000289556 0.000596760 9 1 -0.000144713 0.000289556 -0.000596760 10 1 0.000405667 -0.000142352 0.000092571 11 1 -0.000147747 0.000154834 -0.002470991 12 1 0.000405667 -0.000142352 -0.000092571 13 1 -0.000059947 -0.000267903 -0.001449532 14 1 0.000496630 0.000126900 -0.000210887 15 1 0.000496630 0.000126900 0.000210887 16 1 -0.000059947 -0.000267902 0.001449532 ------------------------------------------------------------------- Cartesian Forces: Max 0.027280703 RMS 0.007012319 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= -0.0008201861 Current lowest Hessian eigenvalue = 0.0003860604 Pt 54 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30223 NET REACTION COORDINATE UP TO THIS POINT = 2.41788 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184679 -1.212113 1.279415 2 6 0 0.407731 -0.017195 1.416094 3 6 0 -0.192376 1.228150 0.879382 4 6 0 -0.192376 1.228150 -0.879382 5 6 0 0.407731 -0.017195 -1.416094 6 6 0 -0.184679 -1.212113 -1.279415 7 1 0 0.333664 -2.144129 1.488183 8 1 0 1.472716 0.007751 1.650146 9 1 0 1.472716 0.007751 -1.650146 10 1 0 -1.246163 -1.297189 -1.067031 11 1 0 0.333664 -2.144129 -1.488183 12 1 0 -1.246163 -1.297189 1.067031 13 1 0 0.325362 2.131070 1.214407 14 1 0 -1.250839 1.316281 1.142533 15 1 0 -1.250839 1.316281 -1.142533 16 1 0 0.325362 2.131070 -1.214407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340693 0.000000 3 C 2.472847 1.482928 0.000000 4 C 3.258120 2.679594 1.758763 0.000000 5 C 3.007415 2.832189 2.679594 1.482928 0.000000 6 C 2.558829 3.007415 3.258120 2.472847 1.340693 7 H 1.086700 2.129444 3.466933 4.153835 3.600578 8 H 2.091044 1.090686 2.203629 3.265029 3.246020 9 H 3.580133 3.246020 3.265029 2.203629 1.090686 10 H 2.576780 3.246485 3.358025 2.742812 2.120282 11 H 2.965961 3.600578 4.153835 3.466933 2.129444 12 H 1.085861 2.120282 2.742812 3.358025 3.246485 13 H 3.382490 2.159283 1.093415 2.338219 3.397258 14 H 2.747400 2.145658 1.094239 2.283911 3.328000 15 H 3.659959 3.328000 2.283911 1.094239 2.145658 16 H 4.201923 3.397258 2.338219 1.093415 2.159283 6 7 8 9 10 6 C 0.000000 7 H 2.965961 0.000000 8 H 3.580133 2.440135 0.000000 9 H 2.091044 3.972044 3.300292 0.000000 10 H 1.085861 3.121262 4.059338 3.071676 0.000000 11 H 1.086700 2.976365 3.972044 2.440135 1.841339 12 H 2.576780 1.841339 3.071676 4.059338 2.134062 13 H 4.201923 4.283964 2.452503 3.745740 4.407676 14 H 3.659959 3.821591 3.063930 4.114493 3.422342 15 H 2.747400 4.626635 4.114493 3.063930 2.614565 16 H 3.382490 5.057804 3.745740 2.452503 3.774171 11 12 13 14 15 11 H 0.000000 12 H 3.121262 0.000000 13 H 5.057804 3.774171 0.000000 14 H 4.626635 2.614565 1.775797 0.000000 15 H 3.821591 3.422342 2.950162 2.285066 0.000000 16 H 4.283964 4.407676 2.428814 2.950162 1.775797 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.4501914 3.5941775 2.2909138 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0223369906 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.571383901 A.U. after 11 cycles Convg = 0.6472D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.34D+01 5.43D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.65D+00 7.08D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.61D-02 3.03D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 3.12D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.74D-08 3.16D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.68D-11 8.01D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 9.99D-15 1.45D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000651839 0.000516438 0.020051509 2 6 0.000736605 -0.000173050 -0.003187238 3 6 -0.000573595 -0.000546384 -0.024339718 4 6 -0.000573595 -0.000546384 0.024339718 5 6 0.000736605 -0.000173050 0.003187238 6 6 -0.000651839 0.000516438 -0.020051509 7 1 -0.000179394 0.000228328 0.002703756 8 1 -0.000172050 0.000357525 0.000617881 9 1 -0.000172050 0.000357525 -0.000617881 10 1 0.000393806 -0.000209721 -0.000050911 11 1 -0.000179394 0.000228328 -0.002703756 12 1 0.000393806 -0.000209721 0.000050911 13 1 -0.000022646 -0.000272892 -0.001386495 14 1 0.000469112 0.000099756 -0.000308289 15 1 0.000469112 0.000099756 0.000308289 16 1 -0.000022646 -0.000272892 0.001386495 ------------------------------------------------------------------- Cartesian Forces: Max 0.024339718 RMS 0.006509586 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30219 NET REACTION COORDINATE UP TO THIS POINT = 2.72007 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185286 -1.211537 1.299535 2 6 0 0.408429 -0.017260 1.412880 3 6 0 -0.192786 1.227424 0.856583 4 6 0 -0.192786 1.227424 -0.856583 5 6 0 0.408429 -0.017260 -1.412880 6 6 0 -0.185286 -1.211537 -1.299535 7 1 0 0.331651 -2.141298 1.521911 8 1 0 1.470832 0.012284 1.657642 9 1 0 1.470832 0.012284 -1.657642 10 1 0 -1.242622 -1.300057 -1.068302 11 1 0 0.331651 -2.141298 -1.521911 12 1 0 -1.242622 -1.300057 1.068302 13 1 0 0.325409 2.128057 1.198719 14 1 0 -1.246718 1.317366 1.138996 15 1 0 -1.246718 1.317366 -1.138996 16 1 0 0.325409 2.128057 -1.198719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338522 0.000000 3 C 2.478869 1.490021 0.000000 4 C 3.255370 2.657284 1.713166 0.000000 5 C 3.022580 2.825760 2.657284 1.490021 0.000000 6 C 2.599071 3.022580 3.255370 2.478869 1.338522 7 H 1.086799 2.128220 3.473612 4.156989 3.623593 8 H 2.090145 1.090634 2.210404 3.250464 3.249258 9 H 3.603521 3.249258 3.250464 2.210404 1.090634 10 H 2.594696 3.244657 3.345967 2.745021 2.119026 11 H 3.015334 3.623593 4.156989 3.473612 2.128220 12 H 1.085939 2.119026 2.745021 3.345967 3.244657 13 H 3.379920 2.157578 1.093949 2.303027 3.380788 14 H 2.747319 2.143770 1.094815 2.258584 3.321568 15 H 3.669936 3.321568 2.258584 1.094815 2.143770 16 H 4.201782 3.380788 2.303027 1.093949 2.157578 6 7 8 9 10 6 C 0.000000 7 H 3.015334 0.000000 8 H 3.603521 2.440097 0.000000 9 H 2.090145 4.005647 3.315284 0.000000 10 H 1.085939 3.145668 4.063969 3.071221 0.000000 11 H 1.086799 3.043821 4.005647 2.440097 1.841680 12 H 2.594696 1.841680 3.071221 4.063969 2.136604 13 H 4.201782 4.281575 2.449306 3.734607 4.398872 14 H 3.669936 3.821025 3.058973 4.112117 3.423899 15 H 2.747319 4.640478 4.112117 3.058973 2.618381 16 H 3.379920 5.062535 3.734607 2.449306 3.771962 11 12 13 14 15 11 H 0.000000 12 H 3.145668 0.000000 13 H 5.062535 3.771962 0.000000 14 H 4.640478 2.618381 1.769850 0.000000 15 H 3.821025 3.423899 2.931504 2.277992 0.000000 16 H 4.281575 4.398872 2.397437 2.931504 1.769850 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.4554915 3.5886707 2.2894742 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1717082358 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.575321536 A.U. after 11 cycles Convg = 0.2943D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.12D+01 5.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.28D+00 7.16D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.34D-02 3.02D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.86D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.22D-08 2.62D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.34D-11 6.32D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 7.70D-15 1.31D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 60.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000690129 0.000561731 0.019300972 2 6 0.000683524 0.000087707 -0.003109967 3 6 -0.000388573 -0.000900685 -0.019624262 4 6 -0.000388573 -0.000900685 0.019624262 5 6 0.000683524 0.000087707 0.003109967 6 6 -0.000690129 0.000561731 -0.019300972 7 1 -0.000202666 0.000314771 0.002835328 8 1 -0.000189140 0.000403135 0.000602186 9 1 -0.000189140 0.000403135 -0.000602186 10 1 0.000369512 -0.000271194 -0.000217443 11 1 -0.000202666 0.000314771 -0.002835328 12 1 0.000369512 -0.000271194 0.000217443 13 1 0.000014757 -0.000260506 -0.001196893 14 1 0.000402714 0.000065041 -0.000335923 15 1 0.000402714 0.000065041 0.000335923 16 1 0.000014757 -0.000260506 0.001196893 ------------------------------------------------------------------- Cartesian Forces: Max 0.019624262 RMS 0.005702037 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30208 NET REACTION COORDINATE UP TO THIS POINT = 3.02215 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186037 -1.210820 1.321569 2 6 0 0.409180 -0.017076 1.409516 3 6 0 -0.193079 1.226254 0.836663 4 6 0 -0.193079 1.226254 -0.836663 5 6 0 0.409180 -0.017076 -1.409516 6 6 0 -0.186037 -1.210820 -1.321569 7 1 0 0.329299 -2.137151 1.561723 8 1 0 1.468642 0.017859 1.665815 9 1 0 1.468642 0.017859 -1.665815 10 1 0 -1.238966 -1.304072 -1.072215 11 1 0 0.329299 -2.137151 -1.561723 12 1 0 -1.238966 -1.304072 1.072215 13 1 0 0.325914 2.124849 1.184137 14 1 0 -1.242849 1.318064 1.135048 15 1 0 -1.242849 1.318064 -1.135048 16 1 0 0.325914 2.124849 -1.184137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336803 0.000000 3 C 2.484857 1.495576 0.000000 4 C 3.255357 2.637026 1.673326 0.000000 5 C 3.039430 2.819032 2.637026 1.495576 0.000000 6 C 2.643138 3.039430 3.255357 2.484857 1.336803 7 H 1.086892 2.127032 3.480098 4.163848 3.650939 8 H 2.089527 1.090583 2.215633 3.237891 3.252898 9 H 3.629337 3.252898 3.237891 2.215633 1.090583 10 H 2.616783 3.245262 3.337701 2.748075 2.118139 11 H 3.071976 3.650939 4.163848 3.480098 2.127032 12 H 1.086062 2.118139 2.748075 3.337701 3.245262 13 H 3.377524 2.155359 1.094333 2.271664 3.364790 14 H 2.747162 2.141760 1.095208 2.235641 3.314605 15 H 3.680635 3.314605 2.235641 1.095208 2.141760 16 H 4.203254 3.364790 2.271664 1.094333 2.155359 6 7 8 9 10 6 C 0.000000 7 H 3.071976 0.000000 8 H 3.629337 2.439878 0.000000 9 H 2.089527 4.044648 3.331631 0.000000 10 H 1.086062 3.176649 4.071296 3.070994 0.000000 11 H 1.086892 3.123446 4.044648 2.439878 1.842035 12 H 2.616783 1.842035 3.070994 4.071296 2.144429 13 H 4.203254 4.278694 2.444841 3.723904 4.392889 14 H 3.680635 3.819976 3.053594 4.109447 3.427480 15 H 2.747162 4.656472 4.109447 3.053594 2.622892 16 H 3.377524 5.069951 3.723904 2.444841 3.770792 11 12 13 14 15 11 H 0.000000 12 H 3.176649 0.000000 13 H 5.069951 3.770792 0.000000 14 H 4.656472 2.622892 1.764746 0.000000 15 H 3.819976 3.427480 2.913852 2.270095 0.000000 16 H 4.278694 4.392889 2.368274 2.913852 1.764746 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.4624882 3.5746763 2.2850216 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2608794570 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.578748492 A.U. after 11 cycles Convg = 0.5433D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.95D+01 5.25D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.93D+00 6.92D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.12D-02 2.99D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.66D-05 9.84D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.79D-08 2.22D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D-11 5.30D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 6.04D-15 1.02D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 60.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000678224 0.000628770 0.018175601 2 6 0.000638245 0.000181445 -0.002604177 3 6 -0.000232334 -0.001108661 -0.013802538 4 6 -0.000232334 -0.001108661 0.013802538 5 6 0.000638245 0.000181445 0.002604177 6 6 -0.000678224 0.000628770 -0.018175601 7 1 -0.000215057 0.000407301 0.002828344 8 1 -0.000187758 0.000411393 0.000548169 9 1 -0.000187758 0.000411393 -0.000548169 10 1 0.000328900 -0.000315295 -0.000403367 11 1 -0.000215057 0.000407301 -0.002828344 12 1 0.000328900 -0.000315295 0.000403367 13 1 0.000042644 -0.000229829 -0.000897999 14 1 0.000303583 0.000024877 -0.000282566 15 1 0.000303583 0.000024877 0.000282566 16 1 0.000042644 -0.000229829 0.000897999 ------------------------------------------------------------------- Cartesian Forces: Max 0.018175601 RMS 0.004744925 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30183 NET REACTION COORDINATE UP TO THIS POINT = 3.32398 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186932 -1.209885 1.345977 2 6 0 0.410038 -0.016777 1.406526 3 6 0 -0.193280 1.224702 0.821181 4 6 0 -0.193280 1.224702 -0.821181 5 6 0 0.410038 -0.016777 -1.406526 6 6 0 -0.186932 -1.209885 -1.345977 7 1 0 0.326732 -2.131349 1.607823 8 1 0 1.466355 0.024222 1.674417 9 1 0 1.466355 0.024222 -1.674417 10 1 0 -1.235387 -1.309293 -1.079963 11 1 0 0.326732 -2.131349 -1.607823 12 1 0 -1.235387 -1.309293 1.079963 13 1 0 0.326783 2.121592 1.172195 14 1 0 -1.239614 1.318175 1.131637 15 1 0 -1.239614 1.318175 -1.131637 16 1 0 0.326783 2.121592 -1.172195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335495 0.000000 3 C 2.490515 1.499297 0.000000 4 C 3.259421 2.620675 1.642361 0.000000 5 C 3.058783 2.813051 2.620675 1.499297 0.000000 6 C 2.691954 3.058783 3.259421 2.490515 1.335495 7 H 1.086973 2.125764 3.486014 4.175350 3.683022 8 H 2.089079 1.090528 2.218908 3.228552 3.257253 9 H 3.657754 3.257253 3.228552 2.218908 1.090528 10 H 2.644679 3.249715 3.334886 2.752105 2.117702 11 H 3.136539 3.683022 4.175350 3.486014 2.125764 12 H 1.086233 2.117702 2.752105 3.334886 3.249715 13 H 3.375328 2.152781 1.094572 2.246870 3.351023 14 H 2.746847 2.139863 1.095415 2.217442 3.308432 15 H 3.692939 3.308432 2.217442 1.095415 2.139863 16 H 4.207592 3.351023 2.246870 1.094572 2.152781 6 7 8 9 10 6 C 0.000000 7 H 3.136539 0.000000 8 H 3.657754 2.439193 0.000000 9 H 2.089079 4.088805 3.348834 0.000000 10 H 1.086233 3.215616 4.082191 3.071000 0.000000 11 H 1.086973 3.215645 4.088805 2.439193 1.842451 12 H 2.644679 1.842451 3.071000 4.082191 2.159927 13 H 4.207592 4.275193 2.439224 3.714941 4.391305 14 H 3.692939 3.818299 3.048145 4.107374 3.434353 15 H 2.746847 4.675178 4.107374 3.048145 2.627979 16 H 3.375328 5.080945 3.714941 2.439224 3.770921 11 12 13 14 15 11 H 0.000000 12 H 3.215616 0.000000 13 H 5.080945 3.770921 0.000000 14 H 4.675178 2.627979 1.760887 0.000000 15 H 3.818299 3.434353 2.899434 2.263274 0.000000 16 H 4.275193 4.391305 2.344390 2.899434 1.760887 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.4710990 3.5486732 2.2761457 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2320740228 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.581633584 A.U. after 11 cycles Convg = 0.5254D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.83D+01 5.20D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.62D+00 6.42D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.93D-02 2.91D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.50D-05 9.38D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-08 2.09D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 9.57D-12 5.13D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.52D-15 9.12D-09. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 59.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000611438 0.000694497 0.016733554 2 6 0.000609595 0.000109018 -0.001666379 3 6 -0.000135408 -0.001134495 -0.008239209 4 6 -0.000135408 -0.001134495 0.008239209 5 6 0.000609595 0.000109018 0.001666379 6 6 -0.000611438 0.000694497 -0.016733554 7 1 -0.000214070 0.000486291 0.002659485 8 1 -0.000160387 0.000374100 0.000464076 9 1 -0.000160387 0.000374100 -0.000464076 10 1 0.000268330 -0.000327163 -0.000590317 11 1 -0.000214070 0.000486291 -0.002659485 12 1 0.000268330 -0.000327163 0.000590317 13 1 0.000049685 -0.000185519 -0.000562167 14 1 0.000193694 -0.000016728 -0.000175956 15 1 0.000193694 -0.000016728 0.000175956 16 1 0.000049685 -0.000185519 0.000562167 ------------------------------------------------------------------- Cartesian Forces: Max 0.016733554 RMS 0.003883210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30152 NET REACTION COORDINATE UP TO THIS POINT = 3.62550 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187927 -1.208690 1.372376 2 6 0 0.411043 -0.016532 1.404713 3 6 0 -0.193441 1.222917 0.810926 4 6 0 -0.193441 1.222917 -0.810926 5 6 0 0.411043 -0.016532 -1.404713 6 6 0 -0.187927 -1.208690 -1.372376 7 1 0 0.324196 -2.123953 1.658083 8 1 0 1.464388 0.030687 1.682862 9 1 0 1.464388 0.030687 -1.682862 10 1 0 -1.232280 -1.315309 -1.092521 11 1 0 0.324196 -2.123953 -1.658083 12 1 0 -1.232280 -1.315309 1.092521 13 1 0 0.327665 2.118537 1.164068 14 1 0 -1.237305 1.317486 1.129536 15 1 0 -1.237305 1.317486 -1.129536 16 1 0 0.327665 2.118537 -1.164068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334560 0.000000 3 C 2.495590 1.501405 0.000000 4 C 3.267958 2.609730 1.621852 0.000000 5 C 3.080945 2.809425 2.609730 1.501405 0.000000 6 C 2.744751 3.080945 3.267958 2.495590 1.334560 7 H 1.087017 2.124374 3.491011 4.191121 3.718802 8 H 2.088684 1.090473 2.220378 3.223164 3.262649 9 H 3.687909 3.262649 3.223164 2.220378 1.090473 10 H 2.679134 3.259372 3.338396 2.757004 2.117734 11 H 3.206814 3.718802 4.191121 3.491011 2.124374 12 H 1.086444 2.117734 2.757004 3.338396 3.259372 13 H 3.373376 2.150205 1.094713 2.230311 3.341273 14 H 2.746221 2.138312 1.095494 2.205445 3.304401 15 H 3.707064 3.304401 2.205445 1.095494 2.138312 16 H 4.215427 3.341273 2.230311 1.094713 2.150205 6 7 8 9 10 6 C 0.000000 7 H 3.206814 0.000000 8 H 3.687909 2.437853 0.000000 9 H 2.088684 4.135750 3.365723 0.000000 10 H 1.086444 3.262261 4.097130 3.071193 0.000000 11 H 1.087017 3.316167 4.135750 2.437853 1.842929 12 H 2.679134 1.842929 3.071193 4.097130 2.185042 13 H 4.215427 4.271157 2.433187 3.708944 4.395102 14 H 3.707064 3.815908 3.043216 4.106650 3.445166 15 H 2.746221 4.696020 4.106650 3.043216 2.633060 16 H 3.373376 5.095417 3.708944 2.433187 3.772246 11 12 13 14 15 11 H 0.000000 12 H 3.262261 0.000000 13 H 5.095417 3.772246 0.000000 14 H 4.696020 2.633060 1.758410 0.000000 15 H 3.815908 3.445166 2.889884 2.259071 0.000000 16 H 4.271157 4.395102 2.328136 2.889884 1.758410 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.4808361 3.5096480 2.2623130 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0457970315 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.584064356 A.U. after 11 cycles Convg = 0.4401D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.74D+01 5.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.32D+00 5.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.76D-02 2.79D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.38D-05 8.90D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.60D-08 1.99D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 9.02D-12 5.04D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.24D-15 9.42D-09. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 59.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000510192 0.000746438 0.015104225 2 6 0.000584083 -0.000031325 -0.000536289 3 6 -0.000097750 -0.001048710 -0.004295546 4 6 -0.000097750 -0.001048710 0.004295546 5 6 0.000584083 -0.000031325 0.000536289 6 6 -0.000510192 0.000746438 -0.015104225 7 1 -0.000196367 0.000519579 0.002358063 8 1 -0.000109859 0.000304700 0.000370450 9 1 -0.000109859 0.000304700 -0.000370450 10 1 0.000192307 -0.000297753 -0.000741713 11 1 -0.000196367 0.000519579 -0.002358063 12 1 0.000192307 -0.000297753 0.000741713 13 1 0.000033214 -0.000139385 -0.000294688 14 1 0.000104564 -0.000053545 -0.000078130 15 1 0.000104564 -0.000053545 0.000078130 16 1 0.000033214 -0.000139385 0.000294688 ------------------------------------------------------------------- Cartesian Forces: Max 0.015104225 RMS 0.003266369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30156 NET REACTION COORDINATE UP TO THIS POINT = 3.92707 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188954 -1.207219 1.399845 2 6 0 0.412188 -0.016424 1.404643 3 6 0 -0.193608 1.220993 0.804892 4 6 0 -0.193608 1.220993 -0.804892 5 6 0 0.412188 -0.016424 -1.404643 6 6 0 -0.188954 -1.207219 -1.399845 7 1 0 0.321917 -2.115513 1.709048 8 1 0 1.463134 0.036580 1.690560 9 1 0 1.463134 0.036580 -1.690560 10 1 0 -1.230019 -1.321276 -1.109916 11 1 0 0.321917 -2.115513 -1.709048 12 1 0 -1.230019 -1.321276 1.109916 13 1 0 0.328108 2.115861 1.159349 14 1 0 -1.235886 1.315913 1.128647 15 1 0 -1.235886 1.315913 -1.128647 16 1 0 0.328108 2.115861 -1.159349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333937 0.000000 3 C 2.500041 1.502628 0.000000 4 C 3.279802 2.603889 1.609785 0.000000 5 C 3.105562 2.809285 2.603889 1.502628 0.000000 6 C 2.799689 3.105562 3.279802 2.500041 1.333937 7 H 1.087012 2.122966 3.495073 4.209268 3.756247 8 H 2.088288 1.090433 2.220819 3.221011 3.269185 9 H 3.718471 3.269185 3.221011 2.220819 1.090433 10 H 2.719508 3.274521 3.347203 2.762303 2.118100 11 H 3.278902 3.756247 4.209268 3.495073 2.122966 12 H 1.086685 2.118100 2.762303 3.347203 3.274521 13 H 3.371654 2.147994 1.094814 2.220636 3.335830 14 H 2.745143 2.137158 1.095522 2.198619 3.302851 15 H 3.722302 3.302851 2.198619 1.095522 2.137158 16 H 4.226072 3.335830 2.220636 1.094814 2.147994 6 7 8 9 10 6 C 0.000000 7 H 3.278902 0.000000 8 H 3.718471 2.436026 0.000000 9 H 2.088288 4.182249 3.381119 0.000000 10 H 1.086685 3.314495 4.115763 3.071481 0.000000 11 H 1.087012 3.418095 4.182249 2.436026 1.843442 12 H 2.719508 1.843442 3.071481 4.115763 2.219831 13 H 4.226072 4.266935 2.427731 3.705897 4.403548 14 H 3.722302 3.812913 3.039268 4.107228 3.459185 15 H 2.745143 4.717409 4.107228 3.039268 2.637263 16 H 3.371654 5.111973 3.705897 2.427731 3.774138 11 12 13 14 15 11 H 0.000000 12 H 3.314495 0.000000 13 H 5.111973 3.774138 0.000000 14 H 4.717409 2.637263 1.756968 0.000000 15 H 3.812913 3.459185 2.884600 2.257293 0.000000 16 H 4.266935 4.403548 2.318698 2.884600 1.756968 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.4913335 3.4605237 2.2445421 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7192642569 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.586154655 A.U. after 11 cycles Convg = 0.3489D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.68D+01 5.14D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.06D+00 5.43D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.61D-02 2.71D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.28D-05 8.46D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.56D-08 1.98D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.80D-12 5.07D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.11D-15 1.00D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 58.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412820 0.000797335 0.013440631 2 6 0.000546513 -0.000125473 0.000435209 3 6 -0.000088461 -0.000978847 -0.002144699 4 6 -0.000088461 -0.000978847 0.002144699 5 6 0.000546513 -0.000125473 -0.000435209 6 6 -0.000412820 0.000797335 -0.013440631 7 1 -0.000164381 0.000495027 0.002004104 8 1 -0.000054047 0.000232087 0.000284710 9 1 -0.000054047 0.000232087 -0.000284710 10 1 0.000117795 -0.000235956 -0.000830037 11 1 -0.000164381 0.000495027 -0.002004104 12 1 0.000117795 -0.000235956 0.000830037 13 1 0.000005275 -0.000102675 -0.000141947 14 1 0.000050125 -0.000081498 -0.000026984 15 1 0.000050125 -0.000081498 0.000026984 16 1 0.000005275 -0.000102675 0.000141947 ------------------------------------------------------------------- Cartesian Forces: Max 0.013440631 RMS 0.002833959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30189 NET REACTION COORDINATE UP TO THIS POINT = 4.22895 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189980 -1.205436 1.427751 2 6 0 0.413452 -0.016416 1.406328 3 6 0 -0.193800 1.218857 0.801375 4 6 0 -0.193800 1.218857 -0.801375 5 6 0 0.413452 -0.016416 -1.406328 6 6 0 -0.189980 -1.205436 -1.427751 7 1 0 0.319961 -2.106638 1.758384 8 1 0 1.462752 0.041677 1.697205 9 1 0 1.462752 0.041677 -1.697205 10 1 0 -1.228751 -1.326393 -1.131494 11 1 0 0.319961 -2.106638 -1.758384 12 1 0 -1.228751 -1.326393 1.131494 13 1 0 0.327861 2.113539 1.156667 14 1 0 -1.235124 1.313470 1.128329 15 1 0 -1.235124 1.313470 -1.128329 16 1 0 0.327861 2.113539 -1.156667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333551 0.000000 3 C 2.503909 1.503536 0.000000 4 C 3.293359 2.601655 1.602751 0.000000 5 C 3.132076 2.812655 2.601655 1.503536 0.000000 6 C 2.855501 3.132076 3.293359 2.503909 1.333551 7 H 1.086979 2.121724 3.498391 4.227912 3.793833 8 H 2.087922 1.090419 2.220907 3.220686 3.276632 9 H 3.748621 3.276632 3.220686 2.220907 1.090419 10 H 2.764671 3.294451 3.359376 2.767382 2.118585 11 H 3.350173 3.793833 4.227912 3.498391 2.121724 12 H 1.086942 2.118585 2.767382 3.359376 3.294451 13 H 3.370051 2.146244 1.094905 2.215066 3.333613 14 H 2.743514 2.136278 1.095539 2.194782 3.303163 15 H 3.737748 3.303163 2.194782 1.095539 2.136278 16 H 4.238275 3.333613 2.215066 1.094905 2.146244 6 7 8 9 10 6 C 0.000000 7 H 3.350173 0.000000 8 H 3.748621 2.434126 0.000000 9 H 2.087922 4.226384 3.394410 0.000000 10 H 1.086942 3.370265 4.137310 3.071779 0.000000 11 H 1.086979 3.516768 4.226384 2.434126 1.843985 12 H 2.764671 1.843985 3.071779 4.137310 2.262988 13 H 4.238275 4.262866 2.423380 3.704750 4.414958 14 H 3.737748 3.809515 3.036382 4.108483 3.475013 15 H 2.743514 4.737989 4.108483 3.036382 2.639873 16 H 3.370051 5.129082 3.704750 2.423380 3.775819 11 12 13 14 15 11 H 0.000000 12 H 3.370265 0.000000 13 H 5.129082 3.775819 0.000000 14 H 4.737989 2.639873 1.756086 0.000000 15 H 3.809515 3.475013 2.881708 2.256658 0.000000 16 H 4.262866 4.414958 2.313334 2.881708 1.756086 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5028378 3.4053339 2.2244199 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3027850729 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.587976404 A.U. after 11 cycles Convg = 0.2812D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.63D+01 5.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.82D+00 5.26D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.49D-02 2.66D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.20D-05 8.08D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.55D-08 1.97D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.75D-12 5.39D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.03D-15 1.05D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 58.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000338173 0.000857918 0.011844466 2 6 0.000504386 -0.000154830 0.001073555 3 6 -0.000086868 -0.000971028 -0.001121242 4 6 -0.000086868 -0.000971028 0.001121242 5 6 0.000504386 -0.000154830 -0.001073555 6 6 -0.000338173 0.000857918 -0.011844466 7 1 -0.000128902 0.000436512 0.001667352 8 1 -0.000008599 0.000172874 0.000210203 9 1 -0.000008599 0.000172874 -0.000210203 10 1 0.000058368 -0.000161843 -0.000857163 11 1 -0.000128902 0.000436512 -0.001667352 12 1 0.000058368 -0.000161843 0.000857163 13 1 -0.000021048 -0.000078362 -0.000073472 14 1 0.000020836 -0.000101240 -0.000012250 15 1 0.000020836 -0.000101240 0.000012250 16 1 -0.000021048 -0.000078362 0.000073472 ------------------------------------------------------------------- Cartesian Forces: Max 0.011844466 RMS 0.002488547 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30210 NET REACTION COORDINATE UP TO THIS POINT = 4.53105 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191002 -1.203283 1.455796 2 6 0 0.414834 -0.016442 1.409439 3 6 0 -0.194026 1.216383 0.799181 4 6 0 -0.194026 1.216383 -0.799181 5 6 0 0.414834 -0.016442 -1.409439 6 6 0 -0.191002 -1.203283 -1.455796 7 1 0 0.318267 -2.097692 1.805253 8 1 0 1.463248 0.046031 1.702630 9 1 0 1.463248 0.046031 -1.702630 10 1 0 -1.228454 -1.330152 -1.156465 11 1 0 0.318267 -2.097692 -1.805253 12 1 0 -1.228454 -1.330152 1.156465 13 1 0 0.326873 2.111442 1.154919 14 1 0 -1.234826 1.310168 1.128087 15 1 0 -1.234826 1.310168 -1.128087 16 1 0 0.326873 2.111442 -1.154919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333333 0.000000 3 C 2.507177 1.504321 0.000000 4 C 3.307523 2.601647 1.598361 0.000000 5 C 3.159936 2.818877 2.601647 1.504321 0.000000 6 C 2.911591 3.159936 3.307523 2.507177 1.333333 7 H 1.086942 2.120753 3.501102 4.246011 3.830818 8 H 2.087643 1.090429 2.220923 3.221077 3.284516 9 H 3.777960 3.284516 3.221077 2.220923 1.090429 10 H 2.813593 3.318145 3.373341 2.771738 2.119014 11 H 3.419614 3.830818 4.246011 3.501102 2.120753 12 H 1.087198 2.119014 2.771738 3.373341 3.318145 13 H 3.368401 2.144856 1.094996 2.211554 3.333400 14 H 2.741240 2.135516 1.095555 2.192355 3.304589 15 H 3.752793 3.304589 2.192355 1.095555 2.135516 16 H 4.251050 3.333400 2.211554 1.094996 2.144856 6 7 8 9 10 6 C 0.000000 7 H 3.419614 0.000000 8 H 3.777960 2.432501 0.000000 9 H 2.087643 4.267525 3.405260 0.000000 10 H 1.087198 3.428299 4.160957 3.072040 0.000000 11 H 1.086942 3.610506 4.267525 2.432501 1.844556 12 H 2.813593 1.844556 3.072040 4.160957 2.312930 13 H 4.251050 4.259087 2.420177 3.704437 4.427878 14 H 3.752793 3.805806 3.034427 4.109818 3.491490 15 H 2.741240 4.757109 4.109818 3.034427 2.640479 16 H 3.368401 5.145824 3.704437 2.420177 3.776720 11 12 13 14 15 11 H 0.000000 12 H 3.428299 0.000000 13 H 5.145824 3.776720 0.000000 14 H 4.757109 2.640479 1.755468 0.000000 15 H 3.805806 3.491490 2.879768 2.256175 0.000000 16 H 4.259087 4.427878 2.309837 2.879768 1.755468 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5158704 3.3470978 2.2032114 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8417562717 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.589569253 A.U. after 10 cycles Convg = 0.5155D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.58D+01 5.10D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.60D+00 5.09D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.38D-02 2.60D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.13D-05 7.74D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.53D-08 1.95D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.76D-12 5.61D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 4.92D-15 1.03D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 58.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000284314 0.000918871 0.010366151 2 6 0.000472343 -0.000154841 0.001392640 3 6 -0.000091922 -0.000992365 -0.000637274 4 6 -0.000091922 -0.000992365 0.000637274 5 6 0.000472343 -0.000154841 -0.001392640 6 6 -0.000284314 0.000918871 -0.010366151 7 1 -0.000099080 0.000371683 0.001379820 8 1 0.000023345 0.000127259 0.000144992 9 1 0.000023345 0.000127259 -0.000144992 10 1 0.000016111 -0.000091900 -0.000841594 11 1 -0.000099080 0.000371683 -0.001379820 12 1 0.000016111 -0.000091900 0.000841594 13 1 -0.000041147 -0.000063595 -0.000045806 14 1 0.000004663 -0.000115111 -0.000012008 15 1 0.000004663 -0.000115111 0.000012008 16 1 -0.000041147 -0.000063595 0.000045806 ------------------------------------------------------------------- Cartesian Forces: Max 0.010366151 RMS 0.002187045 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30219 NET REACTION COORDINATE UP TO THIS POINT = 4.83324 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192031 -1.200713 1.483831 2 6 0 0.416364 -0.016479 1.413550 3 6 0 -0.194312 1.213495 0.797691 4 6 0 -0.194312 1.213495 -0.797691 5 6 0 0.416364 -0.016479 -1.413550 6 6 0 -0.192031 -1.200713 -1.483831 7 1 0 0.316727 -2.088806 1.849661 8 1 0 1.464595 0.049706 1.706673 9 1 0 1.464595 0.049706 -1.706673 10 1 0 -1.229057 -1.332325 -1.184193 11 1 0 0.316727 -2.088806 -1.849661 12 1 0 -1.229057 -1.332325 1.184193 13 1 0 0.325162 2.109449 1.153546 14 1 0 -1.234885 1.305987 1.127727 15 1 0 -1.234885 1.305987 -1.127727 16 1 0 0.325162 2.109449 -1.153546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333227 0.000000 3 C 2.509820 1.505006 0.000000 4 C 3.321709 2.602950 1.595383 0.000000 5 C 3.188632 2.827100 2.602950 1.505006 0.000000 6 C 2.967663 3.188632 3.321709 2.509820 1.333227 7 H 1.086911 2.120061 3.503284 4.263195 3.866913 8 H 2.087490 1.090454 2.220951 3.221524 3.292258 9 H 3.806215 3.292258 3.221524 2.220951 1.090454 10 H 2.865502 3.344716 3.388180 2.775118 2.119308 11 H 3.487079 3.866913 4.263195 3.503284 2.120061 12 H 1.087442 2.119308 2.775118 3.388180 3.344716 13 H 3.366563 2.143709 1.095088 2.209052 3.334347 14 H 2.738230 2.134768 1.095569 2.190567 3.306604 15 H 3.767138 3.306604 2.190567 1.095569 2.134768 16 H 4.263850 3.334347 2.209052 1.095088 2.143709 6 7 8 9 10 6 C 0.000000 7 H 3.487079 0.000000 8 H 3.806215 2.431312 0.000000 9 H 2.087490 4.305618 3.413345 0.000000 10 H 1.087442 3.487977 4.186033 3.072256 0.000000 11 H 1.086911 3.699323 4.305618 2.431312 1.845146 12 H 2.865502 1.845146 3.072256 4.186033 2.368385 13 H 4.263850 4.255584 2.418016 3.704282 4.441444 14 H 3.767138 3.801751 3.033252 4.110871 3.507948 15 H 2.738230 4.774617 4.110871 3.033252 2.638923 16 H 3.366563 5.161848 3.704282 2.418016 3.776551 11 12 13 14 15 11 H 0.000000 12 H 3.487977 0.000000 13 H 5.161848 3.776551 0.000000 14 H 4.774617 2.638923 1.754983 0.000000 15 H 3.801751 3.507948 2.878108 2.255454 0.000000 16 H 4.255584 4.441444 2.307092 2.878108 1.754983 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5307940 3.2877205 2.1817271 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3656658063 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.590961055 A.U. after 10 cycles Convg = 0.3985D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.54D+01 5.09D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.40D+00 4.93D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.28D-02 2.53D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.07D-05 7.45D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-08 1.94D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.75D-12 5.74D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 4.91D-15 9.87D-09. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 58.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243840 0.000965760 0.009021637 2 6 0.000453200 -0.000154739 0.001475230 3 6 -0.000104386 -0.001003430 -0.000388776 4 6 -0.000104386 -0.001003430 0.000388776 5 6 0.000453200 -0.000154739 -0.001475230 6 6 -0.000243840 0.000965760 -0.009021637 7 1 -0.000077121 0.000313860 0.001143074 8 1 0.000044274 0.000090698 0.000087306 9 1 0.000044274 0.000090698 -0.000087306 10 1 -0.000011869 -0.000033507 -0.000804402 11 1 -0.000077121 0.000313860 -0.001143074 12 1 -0.000011869 -0.000033507 0.000804402 13 1 -0.000055317 -0.000054336 -0.000033473 14 1 -0.000004941 -0.000124307 -0.000014163 15 1 -0.000004941 -0.000124307 0.000014163 16 1 -0.000055317 -0.000054336 0.000033473 ------------------------------------------------------------------- Cartesian Forces: Max 0.009021637 RMS 0.001915471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30222 NET REACTION COORDINATE UP TO THIS POINT = 5.13546 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193077 -1.197701 1.511778 2 6 0 0.418082 -0.016543 1.418253 3 6 0 -0.194689 1.210192 0.796617 4 6 0 -0.194689 1.210192 -0.796617 5 6 0 0.418082 -0.016543 -1.418253 6 6 0 -0.193077 -1.197701 -1.511778 7 1 0 0.315269 -2.080004 1.891844 8 1 0 1.466789 0.052687 1.709088 9 1 0 1.466789 0.052687 -1.709088 10 1 0 -1.230525 -1.332838 -1.214375 11 1 0 0.315269 -2.080004 -1.891844 12 1 0 -1.230525 -1.332838 1.214375 13 1 0 0.322752 2.107486 1.152339 14 1 0 -1.235250 1.300915 1.127229 15 1 0 -1.235250 1.300915 -1.127229 16 1 0 0.322752 2.107486 -1.152339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333191 0.000000 3 C 2.511853 1.505588 0.000000 4 C 3.335661 2.604997 1.593233 0.000000 5 C 3.217721 2.836506 2.604997 1.505588 0.000000 6 C 3.023555 3.217721 3.335661 2.511853 1.333191 7 H 1.086888 2.119607 3.504992 4.279400 3.901946 8 H 2.087476 1.090488 2.221020 3.221627 3.299218 9 H 3.833093 3.299218 3.221627 2.221020 1.090488 10 H 2.920012 3.373614 3.403535 2.777495 2.119459 11 H 3.552677 3.901946 4.279400 3.504992 2.119607 12 H 1.087663 2.119459 2.777495 3.403535 3.373614 13 H 3.364452 2.142731 1.095181 2.207105 3.335945 14 H 2.734426 2.133986 1.095583 2.189105 3.308879 15 H 3.780683 3.308879 2.189105 1.095583 2.133986 16 H 4.276431 3.335945 2.207105 1.095181 2.142731 6 7 8 9 10 6 C 0.000000 7 H 3.552677 0.000000 8 H 3.833093 2.430590 0.000000 9 H 2.087476 4.340631 3.418176 0.000000 10 H 1.087663 3.549132 4.212104 3.072446 0.000000 11 H 1.086888 3.783687 4.340631 2.430590 1.845725 12 H 2.920012 1.845725 3.072446 4.212104 2.428751 13 H 4.276431 4.252294 2.416814 3.703888 4.455316 14 H 3.780683 3.797284 3.032762 4.111421 3.524172 15 H 2.734426 4.790567 4.111421 3.032762 2.635199 16 H 3.364452 5.177083 3.703888 2.416814 3.775229 11 12 13 14 15 11 H 0.000000 12 H 3.549132 0.000000 13 H 5.177083 3.775229 0.000000 14 H 4.790567 2.635199 1.754582 0.000000 15 H 3.797284 3.524172 2.876519 2.254458 0.000000 16 H 4.252294 4.455316 2.304679 2.876519 1.754582 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5477036 3.2283866 2.1604525 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8912705647 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.592174648 A.U. after 10 cycles Convg = 0.3076D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.50D+01 5.07D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.21D+00 4.78D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.20D-02 2.47D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.02D-05 7.19D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.51D-08 2.04D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.71D-12 5.81D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 4.80D-15 1.17D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 58.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210643 0.000991968 0.007815794 2 6 0.000439829 -0.000166350 0.001400089 3 6 -0.000121672 -0.000985917 -0.000246787 4 6 -0.000121672 -0.000985917 0.000246787 5 6 0.000439829 -0.000166350 -0.001400089 6 6 -0.000210643 0.000991968 -0.007815794 7 1 -0.000060059 0.000264665 0.000946966 8 1 0.000056988 0.000059264 0.000034347 9 1 0.000056988 0.000059264 -0.000034347 10 1 -0.000029002 0.000013147 -0.000758907 11 1 -0.000060059 0.000264665 -0.000946966 12 1 -0.000029002 0.000013147 0.000758907 13 1 -0.000064575 -0.000047846 -0.000026148 14 1 -0.000010866 -0.000128932 -0.000015078 15 1 -0.000010866 -0.000128932 0.000015078 16 1 -0.000064575 -0.000047846 0.000026148 ------------------------------------------------------------------- Cartesian Forces: Max 0.007815794 RMS 0.001669874 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30224 NET REACTION COORDINATE UP TO THIS POINT = 5.43770 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194146 -1.194242 1.539596 2 6 0 0.420019 -0.016677 1.423162 3 6 0 -0.195193 1.206517 0.795813 4 6 0 -0.195193 1.206517 -0.795813 5 6 0 0.420019 -0.016677 -1.423162 6 6 0 -0.194146 -1.194242 -1.539596 7 1 0 0.313905 -2.071298 1.931949 8 1 0 1.469854 0.054876 1.709484 9 1 0 1.469854 0.054876 -1.709484 10 1 0 -1.232855 -1.331663 -1.246966 11 1 0 0.313905 -2.071298 -1.931949 12 1 0 -1.232855 -1.331663 1.246966 13 1 0 0.319680 2.105518 1.151248 14 1 0 -1.235895 1.294972 1.126640 15 1 0 -1.235895 1.294972 -1.126640 16 1 0 0.319680 2.105518 -1.151248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333197 0.000000 3 C 2.513336 1.506073 0.000000 4 C 3.349296 2.607401 1.591626 0.000000 5 C 3.246813 2.846323 2.607401 1.506073 0.000000 6 C 3.079192 3.246813 3.349296 2.513336 1.333197 7 H 1.086869 2.119338 3.506289 4.294641 3.935670 8 H 2.087595 1.090529 2.221138 3.221051 3.304655 9 H 3.858201 3.304655 3.221051 2.221138 1.090529 10 H 2.977034 3.404521 3.419364 2.778964 2.119488 11 H 3.616485 3.935670 4.294641 3.506289 2.119338 12 H 1.087858 2.119488 2.778964 3.419364 3.404521 13 H 3.362030 2.141895 1.095276 2.205525 3.337868 14 H 2.729828 2.133166 1.095597 2.187856 3.311188 15 H 3.793448 3.311188 2.187856 1.095597 2.133166 16 H 4.288714 3.337868 2.205525 1.095276 2.141895 6 7 8 9 10 6 C 0.000000 7 H 3.616485 0.000000 8 H 3.858201 2.430294 0.000000 9 H 2.087595 4.372284 3.418968 0.000000 10 H 1.087858 3.611790 4.238836 3.072630 0.000000 11 H 1.086869 3.863897 4.372284 2.430294 1.846274 12 H 2.977034 1.846274 3.072630 4.238836 2.493932 13 H 4.288714 4.249155 2.416538 3.702947 4.469453 14 H 3.793448 3.792384 3.032923 4.111267 3.540230 15 H 2.729828 4.805062 4.111267 3.032923 2.629392 16 H 3.362030 5.191524 3.702947 2.416538 3.772763 11 12 13 14 15 11 H 0.000000 12 H 3.611790 0.000000 13 H 5.191524 3.772763 0.000000 14 H 4.805062 2.629392 1.754253 0.000000 15 H 3.792384 3.540230 2.874991 2.253281 0.000000 16 H 4.249155 4.469453 2.302496 2.874991 1.754253 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5664935 3.1699087 2.1396983 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4283827151 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.593230500 A.U. after 10 cycles Convg = 0.2571D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.45D+01 5.05D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.04D+00 4.74D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.13D-02 2.57D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.97D-05 7.15D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.49D-08 2.11D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.62D-12 5.80D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 4.67D-15 1.39D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 58.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181705 0.001000336 0.006754025 2 6 0.000425158 -0.000192117 0.001224705 3 6 -0.000140610 -0.000938961 -0.000159473 4 6 -0.000140610 -0.000938961 0.000159473 5 6 0.000425158 -0.000192117 -0.001224705 6 6 -0.000181705 0.001000336 -0.006754025 7 1 -0.000044990 0.000222218 0.000783578 8 1 0.000062844 0.000030605 -0.000016248 9 1 0.000062844 0.000030605 0.000016248 10 1 -0.000036820 0.000049986 -0.000709450 11 1 -0.000044990 0.000222218 -0.000783578 12 1 -0.000036820 0.000049986 0.000709450 13 1 -0.000069558 -0.000042850 -0.000020497 14 1 -0.000014318 -0.000129218 -0.000014436 15 1 -0.000014318 -0.000129218 0.000014436 16 1 -0.000069558 -0.000042850 0.000020497 ------------------------------------------------------------------- Cartesian Forces: Max 0.006754025 RMS 0.001450530 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30224 NET REACTION COORDINATE UP TO THIS POINT = 5.73994 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195239 -1.190335 1.567273 2 6 0 0.422191 -0.016944 1.427900 3 6 0 -0.195853 1.202544 0.795194 4 6 0 -0.195853 1.202544 -0.795194 5 6 0 0.422191 -0.016944 -1.427900 6 6 0 -0.195239 -1.190335 -1.567273 7 1 0 0.312691 -2.062706 1.970047 8 1 0 1.473816 0.056122 1.707378 9 1 0 1.473816 0.056122 -1.707378 10 1 0 -1.236017 -1.328788 -1.281935 11 1 0 0.312691 -2.062706 -1.970047 12 1 0 -1.236017 -1.328788 1.281935 13 1 0 0.316012 2.103518 1.150281 14 1 0 -1.236797 1.288223 1.126029 15 1 0 -1.236797 1.288223 -1.126029 16 1 0 0.316012 2.103518 -1.150281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333226 0.000000 3 C 2.514354 1.506469 0.000000 4 C 3.362606 2.609842 1.590388 0.000000 5 C 3.275535 2.855801 2.609842 1.506469 0.000000 6 C 3.134545 3.275535 3.362606 2.514354 1.333226 7 H 1.086854 2.119211 3.507243 4.308948 3.967768 8 H 2.087828 1.090578 2.221297 3.219463 3.307752 9 H 3.881074 3.307752 3.219463 2.221297 1.090578 10 H 3.036506 3.437121 3.435702 2.779659 2.119410 11 H 3.678540 3.967768 4.308948 3.507243 2.119211 12 H 1.088029 2.119410 2.779659 3.435702 3.437121 13 H 3.359274 2.141192 1.095375 2.204230 3.339858 14 H 2.724480 2.132330 1.095608 2.186779 3.313345 15 H 3.805518 3.313345 2.186779 1.095608 2.132330 16 H 4.300691 3.339858 2.204230 1.095375 2.141192 6 7 8 9 10 6 C 0.000000 7 H 3.678540 0.000000 8 H 3.881074 2.430357 0.000000 9 H 2.087828 4.400124 3.414756 0.000000 10 H 1.088029 3.675938 4.265813 3.072812 0.000000 11 H 1.086854 3.940094 4.400124 2.430357 1.846789 12 H 3.036506 1.846789 3.072812 4.265813 2.563870 13 H 4.300691 4.246110 2.417167 3.701156 4.483882 14 H 3.805518 3.787084 3.033721 4.110194 3.556268 15 H 2.724480 4.818229 4.110194 3.033721 2.621652 16 H 3.359274 5.205178 3.701156 2.417167 3.769198 11 12 13 14 15 11 H 0.000000 12 H 3.675938 0.000000 13 H 5.205178 3.769198 0.000000 14 H 4.818229 2.621652 1.753998 0.000000 15 H 3.787084 3.556268 2.873588 2.252058 0.000000 16 H 4.246110 4.483882 2.300562 2.873588 1.753998 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5869728 3.1129294 2.1196984 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9841015286 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.594148514 A.U. after 10 cycles Convg = 0.3109D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.41D+01 5.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.87D+00 4.74D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.06D-02 2.67D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.92D-05 7.08D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.46D-08 2.17D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.47D-12 5.74D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 4.51D-15 1.20D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 58.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155338 0.000997727 0.005839151 2 6 0.000405758 -0.000230149 0.000993040 3 6 -0.000158206 -0.000870580 -0.000105114 4 6 -0.000158206 -0.000870580 0.000105114 5 6 0.000405758 -0.000230149 -0.000993040 6 6 -0.000155338 0.000997727 -0.005839151 7 1 -0.000031334 0.000185691 0.000648349 8 1 0.000061549 0.000003960 -0.000064105 9 1 0.000061549 0.000003960 0.000064105 10 1 -0.000035693 0.000078249 -0.000660294 11 1 -0.000031334 0.000185691 -0.000648349 12 1 -0.000035693 0.000078249 0.000660294 13 1 -0.000070852 -0.000038917 -0.000015638 14 1 -0.000015883 -0.000125981 -0.000012730 15 1 -0.000015883 -0.000125981 0.000012730 16 1 -0.000070852 -0.000038917 0.000015638 ------------------------------------------------------------------- Cartesian Forces: Max 0.005839151 RMS 0.001259020 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30223 NET REACTION COORDINATE UP TO THIS POINT = 6.04218 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196348 -1.185985 1.594790 2 6 0 0.424588 -0.017415 1.432102 3 6 0 -0.196691 1.198361 0.794695 4 6 0 -0.196691 1.198361 -0.794695 5 6 0 0.424588 -0.017415 -1.432102 6 6 0 -0.196348 -1.185985 -1.594790 7 1 0 0.311721 -2.054244 2.006151 8 1 0 1.478661 0.056241 1.702269 9 1 0 1.478661 0.056241 -1.702269 10 1 0 -1.239953 -1.324238 -1.319277 11 1 0 0.311721 -2.054244 -2.006151 12 1 0 -1.239953 -1.324238 1.319277 13 1 0 0.311850 2.101463 1.149469 14 1 0 -1.237929 1.280780 1.125462 15 1 0 -1.237929 1.280780 -1.125462 16 1 0 0.311850 2.101463 -1.149469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333260 0.000000 3 C 2.515007 1.506780 0.000000 4 C 3.375610 2.612035 1.589390 0.000000 5 C 3.303512 2.864204 2.612035 1.506780 0.000000 6 C 3.189579 3.303512 3.375610 2.515007 1.333260 7 H 1.086842 2.119184 3.507926 4.322344 3.997874 8 H 2.088141 1.090636 2.221471 3.216531 3.307685 9 H 3.901202 3.307685 3.216531 2.221471 1.090636 10 H 3.098388 3.471105 3.452649 2.779764 2.119248 11 H 3.738821 3.997874 4.322344 3.507926 2.119184 12 H 1.088179 2.119248 2.779764 3.452649 3.471105 13 H 3.356172 2.140615 1.095477 2.203176 3.341686 14 H 2.718472 2.131502 1.095618 2.185858 3.315179 15 H 3.817014 3.315179 2.185858 1.095618 2.131502 16 H 4.312370 3.341686 2.203176 1.095477 2.140615 6 7 8 9 10 6 C 0.000000 7 H 3.738821 0.000000 8 H 3.901202 2.430687 0.000000 9 H 2.088141 4.423605 3.404538 0.000000 10 H 1.088179 3.741533 4.292590 3.072990 0.000000 11 H 1.086842 4.012303 4.423605 2.430687 1.847267 12 H 3.098388 1.847267 3.072990 4.292590 2.638554 13 H 4.312370 4.243088 2.418670 3.698214 4.498692 14 H 3.817014 3.781456 3.035139 4.107971 3.572517 15 H 2.718472 4.830197 4.107971 3.035139 2.612219 16 H 3.356172 5.218030 3.698214 2.418670 3.764619 11 12 13 14 15 11 H 0.000000 12 H 3.741533 0.000000 13 H 5.218030 3.764619 0.000000 14 H 4.830197 2.612219 1.753828 0.000000 15 H 3.781456 3.572517 2.872395 2.250925 0.000000 16 H 4.243088 4.498692 2.298939 2.872395 1.753828 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6089164 3.0580037 2.1006484 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5644655856 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.594949693 A.U. after 10 cycles Convg = 0.3928D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.36D+01 5.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.71D+00 4.73D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.99D-02 2.77D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.94D-05 6.97D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.47D-08 2.19D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.25D-12 5.63D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 4.34D-15 1.11D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 59.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130178 0.000990764 0.005072190 2 6 0.000380968 -0.000276687 0.000741590 3 6 -0.000172907 -0.000791580 -0.000072245 4 6 -0.000172907 -0.000791580 0.000072245 5 6 0.000380968 -0.000276687 -0.000741590 6 6 -0.000130178 0.000990764 -0.005072190 7 1 -0.000018931 0.000154995 0.000538127 8 1 0.000052644 -0.000020977 -0.000108760 9 1 0.000052644 -0.000020977 0.000108760 10 1 -0.000026270 0.000099521 -0.000623475 11 1 -0.000018931 0.000154995 -0.000538127 12 1 -0.000026270 0.000099521 0.000623475 13 1 -0.000069254 -0.000035825 -0.000011381 14 1 -0.000016072 -0.000120211 -0.000010351 15 1 -0.000016072 -0.000120211 0.000010351 16 1 -0.000069254 -0.000035825 0.000011381 ------------------------------------------------------------------- Cartesian Forces: Max 0.005072190 RMS 0.001097504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30222 NET REACTION COORDINATE UP TO THIS POINT = 6.34439 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197441 -1.181216 1.622085 2 6 0 0.427162 -0.018165 1.435411 3 6 0 -0.197719 1.194076 0.794274 4 6 0 -0.197719 1.194076 -0.794274 5 6 0 0.427162 -0.018165 -1.435411 6 6 0 -0.197441 -1.181216 -1.622085 7 1 0 0.311177 -2.045948 2.040113 8 1 0 1.484349 0.055006 1.693558 9 1 0 1.484349 0.055006 -1.693558 10 1 0 -1.244650 -1.318055 -1.359312 11 1 0 0.311177 -2.045948 -2.040113 12 1 0 -1.244650 -1.318055 1.359312 13 1 0 0.307346 2.099334 1.148847 14 1 0 -1.239259 1.272828 1.125008 15 1 0 -1.239259 1.272828 -1.125008 16 1 0 0.307346 2.099334 -1.148847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333291 0.000000 3 C 2.515410 1.507004 0.000000 4 C 3.388334 2.613714 1.588548 0.000000 5 C 3.330330 2.870822 2.613714 1.507004 0.000000 6 C 3.244170 3.330330 3.388334 2.515410 1.333291 7 H 1.086831 2.119203 3.508397 4.334799 4.025497 8 H 2.088486 1.090706 2.221609 3.211875 3.303550 9 H 3.917927 3.303550 3.211875 2.221609 1.090706 10 H 3.162925 3.506443 3.470562 2.779592 2.119070 11 H 3.797123 4.025497 4.334799 3.508397 2.119203 12 H 1.088311 2.119070 2.779592 3.470562 3.506443 13 H 3.352727 2.140158 1.095584 2.202340 3.343135 14 H 2.711974 2.130721 1.095624 2.185097 3.316529 15 H 3.828085 3.316529 2.185097 1.095624 2.130721 16 H 4.323759 3.343135 2.202340 1.095584 2.140158 6 7 8 9 10 6 C 0.000000 7 H 3.797123 0.000000 8 H 3.917927 2.431140 0.000000 9 H 2.088486 4.441918 3.387115 0.000000 10 H 1.088311 3.808742 4.318882 3.073182 0.000000 11 H 1.086831 4.080226 4.441918 2.431140 1.847679 12 H 3.162925 1.847679 3.073182 4.318882 2.718624 13 H 4.323759 4.240016 2.421017 3.693762 4.514211 14 H 3.828085 3.775652 3.037167 4.104320 3.589505 15 H 2.711974 4.841086 4.104320 3.037167 2.601461 16 H 3.352727 5.229995 3.693762 2.421017 3.759193 11 12 13 14 15 11 H 0.000000 12 H 3.808742 0.000000 13 H 5.229995 3.759193 0.000000 14 H 4.841086 2.601461 1.753759 0.000000 15 H 3.775652 3.589505 2.871501 2.250016 0.000000 16 H 4.240016 4.514211 2.297694 2.871501 1.753759 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6320022 3.0056601 2.0827241 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1745692886 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.595657287 A.U. after 10 cycles Convg = 0.4520D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.31D+01 4.99D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.56D+00 4.72D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.93D-02 2.86D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.99D-05 6.83D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.50D-08 2.20D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.97D-12 5.48D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-15 1.03D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 59.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106831 0.000985758 0.004459451 2 6 0.000354321 -0.000328614 0.000494961 3 6 -0.000186872 -0.000712137 -0.000052988 4 6 -0.000186872 -0.000712137 0.000052988 5 6 0.000354321 -0.000328614 -0.000494961 6 6 -0.000106831 0.000985758 -0.004459451 7 1 -0.000006787 0.000129661 0.000450347 8 1 0.000035841 -0.000045578 -0.000153514 9 1 0.000035841 -0.000045578 0.000153514 10 1 -0.000008258 0.000117027 -0.000601934 11 1 -0.000006787 0.000129661 -0.000450347 12 1 -0.000008258 0.000117027 0.000601934 13 1 -0.000065841 -0.000033307 -0.000007656 14 1 -0.000015572 -0.000112809 -0.000007172 15 1 -0.000015572 -0.000112809 0.000007172 16 1 -0.000065841 -0.000033307 0.000007656 ------------------------------------------------------------------- Cartesian Forces: Max 0.004459451 RMS 0.000968986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30219 NET REACTION COORDINATE UP TO THIS POINT = 6.64658 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198466 -1.176067 1.649058 2 6 0 0.429839 -0.019256 1.437536 3 6 0 -0.198951 1.189802 0.793900 4 6 0 -0.198951 1.189802 -0.793900 5 6 0 0.429839 -0.019256 -1.437536 6 6 0 -0.198466 -1.176067 -1.649058 7 1 0 0.311264 -2.037872 2.071728 8 1 0 1.490774 0.052190 1.680719 9 1 0 1.490774 0.052190 -1.680719 10 1 0 -1.250012 -1.310306 -1.402253 11 1 0 0.311264 -2.037872 -2.071728 12 1 0 -1.250012 -1.310306 1.402253 13 1 0 0.302674 2.097120 1.148436 14 1 0 -1.240752 1.264604 1.124741 15 1 0 -1.240752 1.264604 -1.124741 16 1 0 0.302674 2.097120 -1.148436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333312 0.000000 3 C 2.515677 1.507138 0.000000 4 C 3.400791 2.614671 1.587800 0.000000 5 C 3.355599 2.875072 2.614671 1.507138 0.000000 6 C 3.298116 3.355599 3.400791 2.515677 1.333312 7 H 1.086822 2.119215 3.508710 4.346266 4.050162 8 H 2.088815 1.090790 2.221661 3.205163 3.294571 9 H 3.930592 3.294571 3.205163 2.221661 1.090790 10 H 3.230212 3.543037 3.489750 2.779453 2.118951 11 H 3.853152 4.050162 4.346266 3.508710 2.119215 12 H 1.088431 2.118951 2.779453 3.489750 3.543037 13 H 3.348958 2.139812 1.095696 2.201710 3.344020 14 H 2.705207 2.130027 1.095628 2.184520 3.317293 15 H 3.838906 3.317293 2.184520 1.095628 2.130027 16 H 4.334844 3.344020 2.201710 1.095696 2.139812 6 7 8 9 10 6 C 0.000000 7 H 3.853152 0.000000 8 H 3.930592 2.431562 0.000000 9 H 2.088815 4.454263 3.361437 0.000000 10 H 1.088431 3.877561 4.344308 3.073409 0.000000 11 H 1.086822 4.143456 4.454263 2.431562 1.848007 12 H 3.230212 1.848007 3.073409 4.344308 2.804506 13 H 4.334844 4.236827 2.424179 3.687470 4.530717 14 H 3.838906 3.769866 3.039785 4.098998 3.607762 15 H 2.705207 4.851033 4.098998 3.039785 2.589838 16 H 3.348958 5.240963 3.687470 2.424179 3.753106 11 12 13 14 15 11 H 0.000000 12 H 3.877561 0.000000 13 H 5.240963 3.753106 0.000000 14 H 4.851033 2.589838 1.753799 0.000000 15 H 3.769866 3.607762 2.870990 2.249482 0.000000 16 H 4.236827 4.530717 2.296873 2.870990 1.753799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6558980 2.9563528 2.0660646 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8185614019 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.596293972 A.U. after 10 cycles Convg = 0.4758D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.26D+01 4.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.42D+00 4.70D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.86D-02 2.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D-05 6.64D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.54D-08 2.18D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.66D-12 5.31D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.88D-15 1.00D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 59.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084971 0.000985470 0.003985838 2 6 0.000330370 -0.000381983 0.000271468 3 6 -0.000202564 -0.000640952 -0.000043745 4 6 -0.000202564 -0.000640952 0.000043745 5 6 0.000330370 -0.000381983 -0.000271468 6 6 -0.000084971 0.000985470 -0.003985838 7 1 0.000004279 0.000109362 0.000382178 8 1 0.000010164 -0.000069794 -0.000197857 9 1 0.000010164 -0.000069794 0.000197857 10 1 0.000019270 0.000133214 -0.000582839 11 1 0.000004279 0.000109362 -0.000382178 12 1 0.000019270 0.000133214 0.000582839 13 1 -0.000061584 -0.000031166 -0.000004488 14 1 -0.000014965 -0.000104151 -0.000002799 15 1 -0.000014965 -0.000104151 0.000002799 16 1 -0.000061584 -0.000031166 0.000004488 ------------------------------------------------------------------- Cartesian Forces: Max 0.003985838 RMS 0.000871389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30217 NET REACTION COORDINATE UP TO THIS POINT = 6.94875 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199359 -1.170567 1.675635 2 6 0 0.432544 -0.020717 1.438380 3 6 0 -0.200396 1.185596 0.793540 4 6 0 -0.200396 1.185596 -0.793540 5 6 0 0.432544 -0.020717 -1.438380 6 6 0 -0.199359 -1.170567 -1.675635 7 1 0 0.312017 -2.030024 2.101078 8 1 0 1.497685 0.047742 1.663795 9 1 0 1.497685 0.047742 -1.663795 10 1 0 -1.255721 -1.301110 -1.447618 11 1 0 0.312017 -2.030024 -2.101078 12 1 0 -1.255721 -1.301110 1.447618 13 1 0 0.297979 2.094790 1.148217 14 1 0 -1.242372 1.256326 1.124738 15 1 0 -1.242372 1.256326 -1.124738 16 1 0 0.297979 2.094790 -1.148217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333322 0.000000 3 C 2.515869 1.507189 0.000000 4 C 3.412965 2.614817 1.587080 0.000000 5 C 3.379134 2.876759 2.614817 1.507189 0.000000 6 C 3.351270 3.379134 3.412965 2.515869 1.333322 7 H 1.086818 2.119201 3.508908 4.356786 4.071806 8 H 2.089109 1.090883 2.221606 3.196355 3.280656 9 H 3.939039 3.280656 3.196355 2.221606 1.090883 10 H 3.299644 3.580311 3.510015 2.779431 2.118898 11 H 3.906882 4.071806 4.356786 3.508908 2.119201 12 H 1.088547 2.118898 2.779431 3.510015 3.580311 13 H 3.344858 2.139549 1.095814 2.201235 3.344243 14 H 2.698365 2.129448 1.095632 2.184149 3.317492 15 H 3.849646 3.317492 2.184149 1.095632 2.129448 16 H 4.345578 3.344243 2.201235 1.095814 2.139549 6 7 8 9 10 6 C 0.000000 7 H 3.906882 0.000000 8 H 3.939039 2.431899 0.000000 9 H 2.089109 4.460626 3.327591 0.000000 10 H 1.088547 3.947450 4.368242 3.073659 0.000000 11 H 1.086818 4.202155 4.460626 2.431899 1.848277 12 H 3.299644 1.848277 3.073659 4.368242 2.895236 13 H 4.345578 4.233466 2.428069 3.679282 4.548020 14 H 3.849646 3.764235 3.042888 4.092005 3.627351 15 H 2.698365 4.860258 4.092005 3.042888 2.577772 16 H 3.344858 5.250924 3.679282 2.428069 3.746433 11 12 13 14 15 11 H 0.000000 12 H 3.947450 0.000000 13 H 5.250924 3.746433 0.000000 14 H 4.860258 2.577772 1.753925 0.000000 15 H 3.764235 3.627351 2.870893 2.249476 0.000000 16 H 4.233466 4.548020 2.296435 2.870893 1.753925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6805358 2.9102234 2.0506895 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.4985881888 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.596877122 A.U. after 10 cycles Convg = 0.4506D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.20D+01 4.95D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.29D+00 4.67D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.81D-02 3.01D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.09D-05 6.62D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.56D-08 2.14D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.34D-12 5.12D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.65D-15 9.95D-09. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 59.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060125 0.000983972 0.003602232 2 6 0.000306788 -0.000429383 0.000090275 3 6 -0.000218496 -0.000583013 -0.000042857 4 6 -0.000218496 -0.000583013 0.000042857 5 6 0.000306788 -0.000429383 -0.000090275 6 6 -0.000060125 0.000983972 -0.003602232 7 1 0.000012101 0.000094052 0.000329257 8 1 -0.000022864 -0.000090710 -0.000233526 9 1 -0.000022864 -0.000090710 0.000233526 10 1 0.000053732 0.000149244 -0.000570038 11 1 0.000012101 0.000094052 -0.000329257 12 1 0.000053732 0.000149244 0.000570038 13 1 -0.000056865 -0.000029485 -0.000002183 14 1 -0.000014271 -0.000094677 0.000002082 15 1 -0.000014271 -0.000094677 -0.000002082 16 1 -0.000056865 -0.000029485 0.000002183 ------------------------------------------------------------------- Cartesian Forces: Max 0.003602232 RMS 0.000794986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30217 NET REACTION COORDINATE UP TO THIS POINT = 7.25092 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200038 -1.164760 1.701736 2 6 0 0.435189 -0.022535 1.438017 3 6 0 -0.202060 1.181474 0.793172 4 6 0 -0.202060 1.181474 -0.793172 5 6 0 0.435189 -0.022535 -1.438017 6 6 0 -0.200038 -1.164760 -1.701736 7 1 0 0.313426 -2.022407 2.128313 8 1 0 1.504770 0.041740 1.643187 9 1 0 1.504770 0.041740 -1.643187 10 1 0 -1.261483 -1.290520 -1.495113 11 1 0 0.313426 -2.022407 -2.128313 12 1 0 -1.261483 -1.290520 1.495113 13 1 0 0.293365 2.092321 1.148133 14 1 0 -1.244094 1.248179 1.125039 15 1 0 -1.244094 1.248179 -1.125039 16 1 0 0.293365 2.092321 -1.148133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333318 0.000000 3 C 2.516010 1.507166 0.000000 4 C 3.424819 2.614179 1.586345 0.000000 5 C 3.400917 2.876035 2.614179 1.507166 0.000000 6 C 3.403471 3.400917 3.424819 2.516010 1.333318 7 H 1.086818 2.119156 3.509014 4.366424 4.090602 8 H 2.089363 1.090976 2.221438 3.185609 3.262201 9 H 3.943414 3.262201 3.185609 2.221438 1.090976 10 H 3.370804 3.617974 3.531201 2.779542 2.118901 11 H 3.958343 4.090602 4.366424 3.509014 2.119156 12 H 1.088658 2.118901 2.779542 3.531201 3.617974 13 H 3.340434 2.139337 1.095940 2.200853 3.343786 14 H 2.691637 2.129006 1.095637 2.183992 3.317223 15 H 3.860439 3.317223 2.183992 1.095637 2.129006 16 H 4.355890 3.343786 2.200853 1.095940 2.139337 6 7 8 9 10 6 C 0.000000 7 H 3.958343 0.000000 8 H 3.943414 2.432149 0.000000 9 H 2.089363 4.461414 3.286373 0.000000 10 H 1.088658 4.018111 4.390444 3.073923 0.000000 11 H 1.086818 4.256627 4.461414 2.432149 1.848497 12 H 3.370804 1.848497 3.073923 4.390444 2.990226 13 H 4.355890 4.229910 2.432584 3.669312 4.565952 14 H 3.860439 3.758878 3.046347 4.083482 3.648355 15 H 2.691637 4.868974 4.083482 3.046347 2.565590 16 H 3.340434 5.259895 3.669312 2.432584 3.739192 11 12 13 14 15 11 H 0.000000 12 H 4.018111 0.000000 13 H 5.259895 3.739192 0.000000 14 H 4.868974 2.565590 1.754106 0.000000 15 H 3.758878 3.648355 2.871179 2.250078 0.000000 16 H 4.229910 4.565952 2.296266 2.871179 1.754106 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7059727 2.8671537 2.0365089 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.2138811390 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.597420075 A.U. after 10 cycles Convg = 0.4064D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.14D+01 4.92D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D+00 4.64D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.78D-02 3.07D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.12D-05 6.65D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.58D-08 2.09D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.00D-12 4.92D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.37D-15 9.72D-09. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 59.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035627 0.000978429 0.003296060 2 6 0.000282652 -0.000467571 -0.000046693 3 6 -0.000233325 -0.000536027 -0.000044505 4 6 -0.000233325 -0.000536027 0.000044505 5 6 0.000282652 -0.000467571 0.000046693 6 6 -0.000035627 0.000978429 -0.003296060 7 1 0.000017203 0.000082885 0.000287744 8 1 -0.000059806 -0.000108212 -0.000259689 9 1 -0.000059806 -0.000108212 0.000259689 10 1 0.000094710 0.000165885 -0.000564212 11 1 0.000017203 0.000082885 -0.000287744 12 1 0.000094710 0.000165885 0.000564212 13 1 -0.000052195 -0.000028279 -0.000000897 14 1 -0.000013613 -0.000087110 0.000005520 15 1 -0.000013613 -0.000087110 -0.000005520 16 1 -0.000052195 -0.000028279 0.000000897 ------------------------------------------------------------------- Cartesian Forces: Max 0.003296060 RMS 0.000736147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30219 NET REACTION COORDINATE UP TO THIS POINT = 7.55311 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200431 -1.158692 1.727328 2 6 0 0.437701 -0.024678 1.436625 3 6 0 -0.203936 1.177435 0.792792 4 6 0 -0.203936 1.177435 -0.792792 5 6 0 0.437701 -0.024678 -1.436625 6 6 0 -0.200431 -1.158692 -1.727328 7 1 0 0.315439 -2.015028 2.153641 8 1 0 1.511712 0.034320 1.619489 9 1 0 1.511712 0.034320 -1.619489 10 1 0 -1.266996 -1.278572 -1.544420 11 1 0 0.315439 -2.015028 -2.153641 12 1 0 -1.266996 -1.278572 1.544420 13 1 0 0.288863 2.089714 1.148141 14 1 0 -1.245917 1.240230 1.125610 15 1 0 -1.245917 1.240230 -1.125610 16 1 0 0.288863 2.089714 -1.148141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333307 0.000000 3 C 2.516120 1.507081 0.000000 4 C 3.436350 2.612867 1.585583 0.000000 5 C 3.421082 2.873251 2.612867 1.507081 0.000000 6 C 3.454657 3.421082 3.436350 2.516120 1.333307 7 H 1.086819 2.119093 3.509057 4.375275 4.106879 8 H 2.089579 1.091064 2.221168 3.173210 3.239879 9 H 3.944096 3.239879 3.173210 2.221168 1.091064 10 H 3.443294 3.655801 3.553115 2.779751 2.118930 11 H 4.007662 4.106879 4.375275 3.509057 2.119093 12 H 1.088756 2.118930 2.779751 3.553115 3.655801 13 H 3.335717 2.139165 1.096074 2.200529 3.342727 14 H 2.685132 2.128683 1.095644 2.184018 3.316566 15 H 3.871321 3.316566 2.184018 1.095644 2.128683 16 H 4.365762 3.342727 2.200529 1.096074 2.139165 6 7 8 9 10 6 C 0.000000 7 H 4.007662 0.000000 8 H 3.944096 2.432327 0.000000 9 H 2.089579 4.457287 3.238978 0.000000 10 H 1.088756 4.089270 4.410808 3.074174 0.000000 11 H 1.086819 4.307282 4.457287 2.432327 1.848680 12 H 3.443294 1.848680 3.074174 4.410808 3.088841 13 H 4.365762 4.226185 2.437658 3.657839 4.584315 14 H 3.871321 3.753849 3.050025 4.073611 3.670677 15 H 2.685132 4.877297 4.073611 3.050025 2.553470 16 H 3.335717 5.267958 3.657839 2.437658 3.731366 11 12 13 14 15 11 H 0.000000 12 H 4.089270 0.000000 13 H 5.267958 3.731366 0.000000 14 H 4.877297 2.553470 1.754332 0.000000 15 H 3.753849 3.670677 2.871780 2.251221 0.000000 16 H 4.226185 4.584315 2.296283 2.871780 1.754332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7323306 2.8268374 2.0233467 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9613136062 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.597932742 A.U. after 10 cycles Convg = 0.3628D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.08D+01 4.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.05D+00 4.61D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.79D-02 3.12D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.15D-05 6.66D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.59D-08 2.12D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.96D-12 4.74D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.27D-15 9.21D-09. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 59.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013340 0.000974361 0.003067109 2 6 0.000259554 -0.000498886 -0.000142535 3 6 -0.000244749 -0.000497578 -0.000044987 4 6 -0.000244749 -0.000497578 0.000044987 5 6 0.000259554 -0.000498886 0.000142535 6 6 -0.000013340 0.000974361 -0.003067109 7 1 0.000019837 0.000075017 0.000256837 8 1 -0.000096763 -0.000122335 -0.000275813 9 1 -0.000096763 -0.000122335 0.000275813 10 1 0.000137061 0.000179518 -0.000542354 11 1 0.000019837 0.000075017 -0.000256837 12 1 0.000137061 0.000179518 0.000542354 13 1 -0.000048288 -0.000027379 -0.000000257 14 1 -0.000013311 -0.000082717 0.000006922 15 1 -0.000013311 -0.000082717 -0.000006922 16 1 -0.000048288 -0.000027379 0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.003067109 RMS 0.000693136 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30222 NET REACTION COORDINATE UP TO THIS POINT = 7.85533 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200529 -1.152351 1.752575 2 6 0 0.440047 -0.027101 1.434532 3 6 0 -0.205984 1.173414 0.792384 4 6 0 -0.205984 1.173414 -0.792384 5 6 0 0.440047 -0.027101 -1.434532 6 6 0 -0.200529 -1.152351 -1.752575 7 1 0 0.317780 -2.007757 2.177796 8 1 0 1.518179 0.025788 1.593891 9 1 0 1.518179 0.025788 -1.593891 10 1 0 -1.271847 -1.265457 -1.594366 11 1 0 0.317780 -2.007757 -2.177796 12 1 0 -1.271847 -1.265457 1.594366 13 1 0 0.284424 2.086960 1.148218 14 1 0 -1.247826 1.232368 1.126356 15 1 0 -1.247826 1.232368 -1.126356 16 1 0 0.284424 2.086960 -1.148218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333295 0.000000 3 C 2.516184 1.506966 0.000000 4 C 3.447612 2.611082 1.584768 0.000000 5 C 3.440083 2.869063 2.611082 1.506966 0.000000 6 C 3.505149 3.440083 3.447612 2.516184 1.333295 7 H 1.086819 2.119054 3.509066 4.383623 4.121512 8 H 2.089773 1.091129 2.220855 3.159761 3.215044 9 H 3.942182 3.215044 3.159761 2.220855 1.091129 10 H 3.516039 3.693011 3.575015 2.779808 2.118880 11 H 4.055635 4.121512 4.383623 3.509066 2.119054 12 H 1.088827 2.118880 2.779808 3.575015 3.693011 13 H 3.330700 2.139030 1.096214 2.200228 3.341268 14 H 2.678781 2.128415 1.095649 2.184141 3.315618 15 H 3.882262 3.315618 2.184141 1.095649 2.128415 16 H 4.375262 3.341268 2.200228 1.096214 2.139030 6 7 8 9 10 6 C 0.000000 7 H 4.055635 0.000000 8 H 3.942182 2.432532 0.000000 9 H 2.089773 4.449931 3.187782 0.000000 10 H 1.088827 4.160184 4.429057 3.074339 0.000000 11 H 1.086819 4.355591 4.449931 2.432532 1.848868 12 H 3.516039 1.848868 3.074339 4.429057 3.188732 13 H 4.375262 4.222304 2.443196 3.645510 4.602440 14 H 3.882262 3.749008 3.053720 4.062802 3.693512 15 H 2.678781 4.885381 4.062802 3.053720 2.541405 16 H 3.330700 5.275433 3.645510 2.443196 3.722865 11 12 13 14 15 11 H 0.000000 12 H 4.160184 0.000000 13 H 5.275433 3.722865 0.000000 14 H 4.885381 2.541405 1.754593 0.000000 15 H 3.749008 3.693512 2.872596 2.252711 0.000000 16 H 4.222304 4.602440 2.296437 2.872596 1.754593 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7600918 2.7885540 2.0108691 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7347157824 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.598418528 A.U. after 10 cycles Convg = 0.5519D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.01D+01 4.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.94D+00 4.57D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.80D-02 3.16D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.16D-05 6.64D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.60D-08 2.15D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.03D-12 4.57D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.34D-15 8.89D-09. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 59.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015312 0.000970447 0.002865288 2 6 0.000228518 -0.000521663 -0.000185121 3 6 -0.000246160 -0.000468285 -0.000044879 4 6 -0.000246160 -0.000468285 0.000044879 5 6 0.000228518 -0.000521663 0.000185121 6 6 0.000015312 0.000970447 -0.002865288 7 1 0.000019620 0.000069847 0.000235739 8 1 -0.000125580 -0.000129368 -0.000272753 9 1 -0.000125580 -0.000129368 0.000272753 10 1 0.000166146 0.000184234 -0.000512743 11 1 0.000019620 0.000069847 -0.000235739 12 1 0.000166146 0.000184234 0.000512743 13 1 -0.000044902 -0.000026822 0.000000012 14 1 -0.000012955 -0.000078391 0.000007498 15 1 -0.000012955 -0.000078391 -0.000007498 16 1 -0.000044902 -0.000026822 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.002865288 RMS 0.000654907 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30225 NET REACTION COORDINATE UP TO THIS POINT = 8.15758 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200338 -1.145750 1.777641 2 6 0 0.442174 -0.029758 1.432115 3 6 0 -0.208130 1.169359 0.791953 4 6 0 -0.208130 1.169359 -0.791953 5 6 0 0.442174 -0.029758 -1.432115 6 6 0 -0.200338 -1.145750 -1.777641 7 1 0 0.320283 -2.000418 2.201519 8 1 0 1.523908 0.016458 1.567623 9 1 0 1.523908 0.016458 -1.567623 10 1 0 -1.275839 -1.251467 -1.644362 11 1 0 0.320283 -2.000418 -2.201519 12 1 0 -1.275839 -1.251467 1.644362 13 1 0 0.280087 2.084040 1.148324 14 1 0 -1.249773 1.224604 1.127193 15 1 0 -1.249773 1.224604 -1.127193 16 1 0 0.280087 2.084040 -1.148324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333285 0.000000 3 C 2.516221 1.506846 0.000000 4 C 3.458700 2.609072 1.583907 0.000000 5 C 3.458437 2.864229 2.609072 1.506846 0.000000 6 C 3.555281 3.458437 3.458700 2.516221 1.333285 7 H 1.086820 2.119042 3.509071 4.391763 4.135414 8 H 2.089942 1.091167 2.220540 3.145908 3.189155 9 H 3.938850 3.189155 3.145908 2.220540 1.091167 10 H 3.588590 3.729457 3.596670 2.779749 2.118772 11 H 4.103074 4.135414 4.391763 3.509071 2.119042 12 H 1.088872 2.118772 2.779749 3.596670 3.729457 13 H 3.325416 2.138914 1.096356 2.199926 3.339623 14 H 2.672634 2.128165 1.095654 2.184306 3.314538 15 H 3.893321 3.314538 2.184306 1.095654 2.128165 16 H 4.384475 3.339623 2.199926 1.096356 2.138914 6 7 8 9 10 6 C 0.000000 7 H 4.103074 0.000000 8 H 3.938850 2.432760 0.000000 9 H 2.089942 4.441051 3.135247 0.000000 10 H 1.088872 4.230760 4.445567 3.074428 0.000000 11 H 1.086820 4.403038 4.441051 2.432760 1.849043 12 H 3.588590 1.849043 3.074428 4.445567 3.288723 13 H 4.384475 4.218250 2.449040 3.632955 4.620131 14 H 3.893321 3.744331 3.057270 4.051537 3.716601 15 H 2.672634 4.893482 4.051537 3.057270 2.529638 16 H 3.325416 5.282600 3.632955 2.449040 3.713835 11 12 13 14 15 11 H 0.000000 12 H 4.230760 0.000000 13 H 5.282600 3.713835 0.000000 14 H 4.893482 2.529638 1.754864 0.000000 15 H 3.744331 3.716601 2.873513 2.254386 0.000000 16 H 4.218250 4.620131 2.296649 2.873513 1.754864 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7896089 2.7515167 1.9986724 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5248131077 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.598878110 A.U. after 10 cycles Convg = 0.5394D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.95D+01 4.84D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.83D+00 4.53D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.81D-02 3.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.18D-05 6.62D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.60D-08 2.17D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.09D-12 4.47D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.43D-15 8.53D-09. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 59.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043949 0.000960172 0.002679422 2 6 0.000185544 -0.000535151 -0.000182820 3 6 -0.000237518 -0.000445514 -0.000043148 4 6 -0.000237518 -0.000445514 0.000043148 5 6 0.000185544 -0.000535151 0.000182820 6 6 0.000043949 0.000960172 -0.002679422 7 1 0.000018954 0.000066819 0.000221176 8 1 -0.000143216 -0.000130541 -0.000255664 9 1 -0.000143216 -0.000130541 0.000255664 10 1 0.000185402 0.000182588 -0.000486895 11 1 0.000018954 0.000066819 -0.000221176 12 1 0.000185402 0.000182588 0.000486895 13 1 -0.000040942 -0.000026576 -0.000000070 14 1 -0.000012172 -0.000071796 0.000008406 15 1 -0.000012172 -0.000071796 -0.000008406 16 1 -0.000040942 -0.000026576 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.002679422 RMS 0.000618579 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30226 NET REACTION COORDINATE UP TO THIS POINT = 8.45984 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199870 -1.138936 1.802616 2 6 0 0.444005 -0.032615 1.429648 3 6 0 -0.210297 1.165269 0.791521 4 6 0 -0.210297 1.165269 -0.791521 5 6 0 0.444005 -0.032615 -1.429648 6 6 0 -0.199870 -1.138936 -1.802616 7 1 0 0.322963 -1.992907 2.225180 8 1 0 1.528750 0.006499 1.541422 9 1 0 1.528750 0.006499 -1.541422 10 1 0 -1.278937 -1.236853 -1.694419 11 1 0 0.322963 -1.992907 -2.225180 12 1 0 -1.278937 -1.236853 1.694419 13 1 0 0.276011 2.080937 1.148409 14 1 0 -1.251689 1.217129 1.128103 15 1 0 -1.251689 1.217129 -1.128103 16 1 0 0.276011 2.080937 -1.148409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333277 0.000000 3 C 2.516303 1.506733 0.000000 4 C 3.469729 2.607035 1.583043 0.000000 5 C 3.476500 2.859295 2.607035 1.506733 0.000000 6 C 3.605232 3.476500 3.469729 2.516303 1.333277 7 H 1.086821 2.119025 3.509105 4.399878 4.149115 8 H 2.090065 1.091189 2.220222 3.132038 3.163140 9 H 3.934811 3.163140 3.132038 2.220222 1.091189 10 H 3.661042 3.765436 3.618298 2.779821 2.118684 11 H 4.150393 4.149115 4.399878 3.509105 2.119025 12 H 1.088889 2.118684 2.779821 3.618298 3.765436 13 H 3.319945 2.138789 1.096500 2.199608 3.337919 14 H 2.666896 2.127949 1.095661 2.184523 3.313506 15 H 3.904674 3.313506 2.184523 1.095661 2.127949 16 H 4.393472 3.337919 2.199608 1.096500 2.138789 6 7 8 9 10 6 C 0.000000 7 H 4.150393 0.000000 8 H 3.934811 2.432913 0.000000 9 H 2.090065 4.431572 3.082845 0.000000 10 H 1.088889 4.301273 4.460907 3.074481 0.000000 11 H 1.086821 4.450359 4.431572 2.432913 1.849164 12 H 3.661042 1.849164 3.074481 4.460907 3.388837 13 H 4.393472 4.214005 2.455017 3.620475 4.637592 14 H 3.904674 3.739978 3.060604 4.040152 3.740240 15 H 2.666896 4.901873 4.040152 3.060604 2.518627 16 H 3.319945 5.289566 3.620475 2.455017 3.704554 11 12 13 14 15 11 H 0.000000 12 H 4.301273 0.000000 13 H 5.289566 3.704554 0.000000 14 H 4.901873 2.518627 1.755120 0.000000 15 H 3.739978 3.740240 2.874463 2.256205 0.000000 16 H 4.214005 4.637592 2.296819 2.874463 1.755120 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8209076 2.7152210 1.9864428 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3231795927 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.599313224 A.U. after 10 cycles Convg = 0.6254D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.87D+01 4.81D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.73D+00 4.49D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-02 3.23D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.18D-05 6.59D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.59D-08 2.18D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.14D-12 4.37D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.51D-15 8.42D-09. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 59.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068492 0.000945562 0.002525170 2 6 0.000137472 -0.000543693 -0.000158500 3 6 -0.000223420 -0.000426516 -0.000039813 4 6 -0.000223420 -0.000426516 0.000039813 5 6 0.000137472 -0.000543693 0.000158500 6 6 0.000068492 0.000945562 -0.002525170 7 1 0.000019079 0.000065238 0.000210440 8 1 -0.000153328 -0.000129559 -0.000235213 9 1 -0.000153328 -0.000129559 0.000235213 10 1 0.000198843 0.000179227 -0.000455072 11 1 0.000019079 0.000065238 -0.000210440 12 1 0.000198843 0.000179227 0.000455072 13 1 -0.000035915 -0.000026606 -0.000000435 14 1 -0.000011223 -0.000063654 0.000009672 15 1 -0.000011223 -0.000063654 -0.000009672 16 1 -0.000035915 -0.000026606 0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.002525170 RMS 0.000587291 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30227 NET REACTION COORDINATE UP TO THIS POINT = 8.76211 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199165 -1.131916 1.827597 2 6 0 0.445513 -0.035663 1.427306 3 6 0 -0.212427 1.161128 0.791096 4 6 0 -0.212427 1.161128 -0.791096 5 6 0 0.445513 -0.035663 -1.427306 6 6 0 -0.199165 -1.131916 -1.827597 7 1 0 0.325741 -1.985150 2.249081 8 1 0 1.532661 -0.003979 1.515761 9 1 0 1.532661 -0.003979 -1.515761 10 1 0 -1.281122 -1.221743 -1.744182 11 1 0 0.325741 -1.985150 -2.249081 12 1 0 -1.281122 -1.221743 1.744182 13 1 0 0.272331 2.077615 1.148434 14 1 0 -1.253512 1.210071 1.129093 15 1 0 -1.253512 1.210071 -1.129093 16 1 0 0.272331 2.077615 -1.148434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333272 0.000000 3 C 2.516458 1.506637 0.000000 4 C 3.480773 2.605091 1.582192 0.000000 5 C 3.494535 2.854612 2.605091 1.506637 0.000000 6 C 3.655194 3.494535 3.480773 2.516458 1.333272 7 H 1.086823 2.119000 3.509190 4.408103 4.163012 8 H 2.090144 1.091200 2.219897 3.118396 3.137600 9 H 3.930586 3.137600 3.118396 2.219897 1.091200 10 H 3.733136 3.800841 3.639755 2.780028 2.118600 11 H 4.197957 4.163012 4.408103 3.509190 2.119000 12 H 1.088879 2.118600 2.780028 3.639755 3.800841 13 H 3.314312 2.138623 1.096645 2.199254 3.336221 14 H 2.661665 2.127786 1.095671 2.184807 3.312660 15 H 3.916449 3.312660 2.184807 1.095671 2.127786 16 H 4.402290 3.336221 2.199254 1.096645 2.138623 6 7 8 9 10 6 C 0.000000 7 H 4.197957 0.000000 8 H 3.930586 2.432993 0.000000 9 H 2.090144 4.422187 3.031522 0.000000 10 H 1.088879 4.371608 4.475215 3.074491 0.000000 11 H 1.086823 4.498163 4.422187 2.432993 1.849249 12 H 3.733136 1.849249 3.074491 4.475215 3.488364 13 H 4.402290 4.209554 2.460975 3.608241 4.654697 14 H 3.916449 3.736021 3.063689 4.028887 3.764332 15 H 2.661665 4.910758 4.028887 3.063689 2.508549 16 H 3.314312 5.296417 3.608241 2.460975 3.695118 11 12 13 14 15 11 H 0.000000 12 H 4.371608 0.000000 13 H 5.296417 3.695118 0.000000 14 H 4.910758 2.508549 1.755336 0.000000 15 H 3.736021 3.764332 2.875406 2.258187 0.000000 16 H 4.209554 4.654697 2.296867 2.875406 1.755336 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8541131 2.6793389 1.9739998 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1249979814 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.599724618 A.U. after 10 cycles Convg = 0.7394D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.80D+01 4.78D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.62D+00 4.45D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-02 3.25D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.18D-05 6.54D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.58D-08 2.18D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.18D-12 4.45D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.59D-15 9.08D-09. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 59.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093821 0.000929969 0.002380740 2 6 0.000090233 -0.000547696 -0.000118968 3 6 -0.000205995 -0.000411795 -0.000037017 4 6 -0.000205995 -0.000411795 0.000037017 5 6 0.000090233 -0.000547696 0.000118968 6 6 0.000093821 0.000929969 -0.002380740 7 1 0.000019150 0.000064145 0.000202051 8 1 -0.000157806 -0.000126633 -0.000212353 9 1 -0.000157806 -0.000126633 0.000212353 10 1 0.000200892 0.000175036 -0.000416118 11 1 0.000019150 0.000064145 -0.000202051 12 1 0.000200892 0.000175036 0.000416118 13 1 -0.000030259 -0.000026832 -0.000000998 14 1 -0.000010036 -0.000056194 0.000009954 15 1 -0.000010036 -0.000056194 -0.000009954 16 1 -0.000030259 -0.000026832 0.000000998 ------------------------------------------------------------------- Cartesian Forces: Max 0.002380740 RMS 0.000557438 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30226 NET REACTION COORDINATE UP TO THIS POINT = 9.06437 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198275 -1.124657 1.852633 2 6 0 0.446723 -0.038889 1.425233 3 6 0 -0.214478 1.156881 0.790675 4 6 0 -0.214478 1.156881 -0.790675 5 6 0 0.446723 -0.038889 -1.425233 6 6 0 -0.198275 -1.124657 -1.852633 7 1 0 0.328459 -1.977087 2.273468 8 1 0 1.535677 -0.014877 1.491014 9 1 0 1.535677 -0.014877 -1.491014 10 1 0 -1.282461 -1.206105 -1.793292 11 1 0 0.328459 -1.977087 -2.273468 12 1 0 -1.282461 -1.206105 1.793292 13 1 0 0.269058 2.074048 1.148371 14 1 0 -1.255214 1.203383 1.130130 15 1 0 -1.255214 1.203383 -1.130130 16 1 0 0.269058 2.074048 -1.148371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333262 0.000000 3 C 2.516631 1.506558 0.000000 4 C 3.491813 2.603326 1.581351 0.000000 5 C 3.512738 2.850466 2.603326 1.506558 0.000000 6 C 3.705267 3.512738 3.491813 2.516631 1.333262 7 H 1.086825 2.118986 3.509304 4.416505 4.177438 8 H 2.090208 1.091203 2.219579 3.105183 3.113020 9 H 3.926599 3.113020 3.105183 2.219579 1.091203 10 H 3.804585 3.835541 3.660762 2.780204 2.118476 11 H 4.246034 4.177438 4.416505 3.509304 2.118986 12 H 1.088859 2.118476 2.780204 3.660762 3.835541 13 H 3.308490 2.138392 1.096791 2.198842 3.334593 14 H 2.656859 2.127655 1.095684 2.185129 3.312056 15 H 3.928583 3.312056 2.185129 1.095684 2.127655 16 H 4.410912 3.334593 2.198842 1.096791 2.138392 6 7 8 9 10 6 C 0.000000 7 H 4.246034 0.000000 8 H 3.926599 2.433080 0.000000 9 H 2.090208 4.413499 2.982028 0.000000 10 H 1.088859 4.441623 4.488607 3.074459 0.000000 11 H 1.086825 4.546937 4.413499 2.433080 1.849337 12 H 3.804585 1.849337 3.074459 4.488607 3.586584 13 H 4.410912 4.204887 2.466847 3.596427 4.671188 14 H 3.928583 3.732377 3.066507 4.017913 3.788505 15 H 2.656859 4.920152 4.017913 3.066507 2.499232 16 H 3.308490 5.303227 3.596427 2.466847 3.685450 11 12 13 14 15 11 H 0.000000 12 H 4.441623 0.000000 13 H 5.303227 3.685450 0.000000 14 H 4.920152 2.499232 1.755505 0.000000 15 H 3.732377 3.788505 2.876288 2.260260 0.000000 16 H 4.204887 4.671188 2.296742 2.876288 1.755505 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8895168 2.6436535 1.9612767 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9283582172 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.600112156 A.U. after 10 cycles Convg = 0.7364D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.72D+01 4.75D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.53D+00 4.41D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.81D-02 3.27D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.18D-05 6.58D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.57D-08 2.18D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.20D-12 4.67D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.65D-15 9.51D-09. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 59.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115590 0.000910418 0.002226375 2 6 0.000047262 -0.000544715 -0.000070884 3 6 -0.000186841 -0.000399411 -0.000034479 4 6 -0.000186841 -0.000399411 0.000034479 5 6 0.000047262 -0.000544715 0.000070884 6 6 0.000115590 0.000910418 -0.002226375 7 1 0.000018690 0.000062973 0.000193790 8 1 -0.000157955 -0.000121881 -0.000187279 9 1 -0.000157955 -0.000121881 0.000187279 10 1 0.000197280 0.000170715 -0.000387095 11 1 0.000018690 0.000062973 -0.000193790 12 1 0.000197280 0.000170715 0.000387095 13 1 -0.000025152 -0.000027026 -0.000001689 14 1 -0.000008875 -0.000051073 0.000008530 15 1 -0.000008875 -0.000051073 -0.000008530 16 1 -0.000025152 -0.000027026 0.000001689 ------------------------------------------------------------------- Cartesian Forces: Max 0.002226375 RMS 0.000525886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30226 NET REACTION COORDINATE UP TO THIS POINT = 9.36663 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197214 -1.117169 1.877654 2 6 0 0.447650 -0.042275 1.423457 3 6 0 -0.216444 1.152520 0.790268 4 6 0 -0.216444 1.152520 -0.790268 5 6 0 0.447650 -0.042275 -1.423457 6 6 0 -0.197214 -1.117169 -1.877654 7 1 0 0.331134 -1.968751 2.298190 8 1 0 1.537863 -0.026209 1.467137 9 1 0 1.537863 -0.026209 -1.467137 10 1 0 -1.283049 -1.189828 -1.842069 11 1 0 0.331134 -1.968751 -2.298190 12 1 0 -1.283049 -1.189828 1.842069 13 1 0 0.266135 2.070262 1.148225 14 1 0 -1.256816 1.196976 1.131154 15 1 0 -1.256816 1.196976 -1.131154 16 1 0 0.266135 2.070262 -1.148225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333244 0.000000 3 C 2.516796 1.506481 0.000000 4 C 3.502808 2.601756 1.580536 0.000000 5 C 3.531087 2.846914 2.601756 1.506481 0.000000 6 C 3.755307 3.531087 3.502808 2.516796 1.333244 7 H 1.086828 2.118972 3.509416 4.425014 4.192319 8 H 2.090265 1.091206 2.219267 3.092390 3.089394 9 H 3.922794 3.089394 3.092390 2.219267 1.091206 10 H 3.875649 3.869865 3.681499 2.780382 2.118356 11 H 4.294417 4.192319 4.425014 3.509416 2.118972 12 H 1.088845 2.118356 2.780382 3.681499 3.869865 13 H 3.302495 2.138110 1.096936 2.198384 3.333064 14 H 2.652411 2.127531 1.095698 2.185455 3.311644 15 H 3.940933 3.311644 2.185455 1.095698 2.127531 16 H 4.419316 3.333064 2.198384 1.096936 2.138110 6 7 8 9 10 6 C 0.000000 7 H 4.294417 0.000000 8 H 3.922794 2.433169 0.000000 9 H 2.090265 4.405378 2.934275 0.000000 10 H 1.088845 4.511547 4.501378 3.074431 0.000000 11 H 1.086828 4.596380 4.405378 2.433169 1.849420 12 H 3.875649 1.849420 3.074431 4.501378 3.684139 13 H 4.419316 4.200033 2.472689 3.585053 4.687219 14 H 3.940933 3.728992 3.069087 4.007185 3.812818 15 H 2.652411 4.929890 4.007185 3.069087 2.490566 16 H 3.302495 5.309956 3.585053 2.472689 3.675538 11 12 13 14 15 11 H 0.000000 12 H 4.511547 0.000000 13 H 5.309956 3.675538 0.000000 14 H 4.929890 2.490566 1.755649 0.000000 15 H 3.728992 3.812818 2.877079 2.262309 0.000000 16 H 4.200033 4.687219 2.296451 2.877079 1.755649 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9271462 2.6082286 1.9483167 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7332268916 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.600476965 A.U. after 10 cycles Convg = 0.5562D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.65D+01 4.71D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.43D+00 4.36D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.81D-02 3.28D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.16D-05 6.62D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.55D-08 2.18D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.20D-12 4.86D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.70D-15 9.88D-09. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 60.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127873 0.000888948 0.002086561 2 6 0.000012459 -0.000538390 -0.000030548 3 6 -0.000169790 -0.000385234 -0.000030543 4 6 -0.000169790 -0.000385234 0.000030543 5 6 0.000012459 -0.000538390 0.000030548 6 6 0.000127873 0.000888948 -0.002086561 7 1 0.000018416 0.000061704 0.000184907 8 1 -0.000158745 -0.000118057 -0.000165468 9 1 -0.000158745 -0.000118057 0.000165468 10 1 0.000199239 0.000164725 -0.000352836 11 1 0.000018416 0.000061704 -0.000184907 12 1 0.000199239 0.000164725 0.000352836 13 1 -0.000021257 -0.000026948 -0.000002239 14 1 -0.000008194 -0.000046747 0.000007369 15 1 -0.000008194 -0.000046747 -0.000007369 16 1 -0.000021257 -0.000026948 0.000002239 ------------------------------------------------------------------- Cartesian Forces: Max 0.002086561 RMS 0.000497037 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30226 NET REACTION COORDINATE UP TO THIS POINT = 9.66890 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195975 -1.109440 1.902696 2 6 0 0.448312 -0.045809 1.422003 3 6 0 -0.218349 1.148026 0.789870 4 6 0 -0.218349 1.148026 -0.789870 5 6 0 0.448312 -0.045809 -1.422003 6 6 0 -0.195975 -1.109440 -1.902696 7 1 0 0.333782 -1.960087 2.323359 8 1 0 1.539259 -0.037894 1.444267 9 1 0 1.539259 -0.037894 -1.444267 10 1 0 -1.282870 -1.173053 -1.890157 11 1 0 0.333782 -1.960087 -2.323359 12 1 0 -1.282870 -1.173053 1.890157 13 1 0 0.263484 2.066263 1.148007 14 1 0 -1.258349 1.190771 1.132150 15 1 0 -1.258349 1.190771 -1.132150 16 1 0 0.263484 2.066263 -1.148007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333222 0.000000 3 C 2.516949 1.506410 0.000000 4 C 3.513767 2.600396 1.579740 0.000000 5 C 3.549653 2.844007 2.600396 1.506410 0.000000 6 C 3.805391 3.549653 3.513767 2.516949 1.333222 7 H 1.086830 2.118966 3.509530 4.433667 4.207768 8 H 2.090312 1.091203 2.218970 3.080091 3.066877 9 H 3.919363 3.066877 3.080091 2.218970 1.091203 10 H 3.946026 3.903598 3.701778 2.780512 2.118215 11 H 4.343245 4.207768 4.433667 3.509530 2.118966 12 H 1.088827 2.118215 2.780512 3.701778 3.903598 13 H 3.296323 2.137775 1.097080 2.197883 3.331661 14 H 2.648273 2.127402 1.095712 2.185770 3.311423 15 H 3.953467 3.311423 2.185770 1.095712 2.127402 16 H 4.427525 3.331661 2.197883 1.097080 2.137775 6 7 8 9 10 6 C 0.000000 7 H 4.343245 0.000000 8 H 3.919363 2.433270 0.000000 9 H 2.090312 4.398069 2.888534 0.000000 10 H 1.088827 4.581124 4.513467 3.074381 0.000000 11 H 1.086830 4.646718 4.398069 2.433270 1.849499 12 H 3.946026 1.849499 3.074381 4.513467 3.780315 13 H 4.427525 4.194983 2.478477 3.574208 4.702640 14 H 3.953467 3.725824 3.071424 3.996769 3.837006 15 H 2.648273 4.939973 3.996769 3.071424 2.482508 16 H 3.296323 5.316655 3.574208 2.478477 3.665401 11 12 13 14 15 11 H 0.000000 12 H 4.581124 0.000000 13 H 5.316655 3.665401 0.000000 14 H 4.939973 2.482508 1.755765 0.000000 15 H 3.725824 3.837006 2.877773 2.264301 0.000000 16 H 4.194983 4.702640 2.296014 2.877773 1.755765 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9671097 2.5730249 1.9351112 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5389888030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.600817887 A.U. after 10 cycles Convg = 0.5109D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.57D+01 4.67D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.34D+00 4.31D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.80D-02 3.29D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.15D-05 6.59D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-08 2.16D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.19D-12 5.03D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.74D-15 1.01D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 60.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141969 0.000861611 0.001939182 2 6 -0.000018414 -0.000526782 0.000011182 3 6 -0.000154109 -0.000369679 -0.000026744 4 6 -0.000154109 -0.000369679 0.000026744 5 6 -0.000018414 -0.000526782 -0.000011182 6 6 0.000141969 0.000861611 -0.001939182 7 1 0.000018307 0.000060370 0.000175682 8 1 -0.000157296 -0.000112559 -0.000141706 9 1 -0.000157296 -0.000112559 0.000141706 10 1 0.000195375 0.000154494 -0.000310892 11 1 0.000018307 0.000060370 -0.000175682 12 1 0.000195375 0.000154494 0.000310892 13 1 -0.000018151 -0.000026481 -0.000002623 14 1 -0.000007680 -0.000040974 0.000007277 15 1 -0.000007680 -0.000040974 -0.000007277 16 1 -0.000018151 -0.000026481 0.000002623 ------------------------------------------------------------------- Cartesian Forces: Max 0.001939182 RMS 0.000466186 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30226 NET REACTION COORDINATE UP TO THIS POINT = 9.97116 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194548 -1.101474 1.927834 2 6 0 0.448714 -0.049456 1.420995 3 6 0 -0.220207 1.143367 0.789480 4 6 0 -0.220207 1.143367 -0.789480 5 6 0 0.448714 -0.049456 -1.420995 6 6 0 -0.194548 -1.101474 -1.927834 7 1 0 0.336449 -1.950972 2.349261 8 1 0 1.539903 -0.049722 1.422849 9 1 0 1.539903 -0.049722 -1.422849 10 1 0 -1.281938 -1.156058 -1.937126 11 1 0 0.336449 -1.950972 -2.349261 12 1 0 -1.281938 -1.156058 1.937126 13 1 0 0.261068 2.062035 1.147695 14 1 0 -1.259830 1.184769 1.133122 15 1 0 -1.259830 1.184769 -1.133122 16 1 0 0.261068 2.062035 -1.147695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333197 0.000000 3 C 2.517105 1.506350 0.000000 4 C 3.524735 2.599323 1.578959 0.000000 5 C 3.568639 2.841990 2.599323 1.506350 0.000000 6 C 3.855667 3.568639 3.524735 2.517105 1.333197 7 H 1.086833 2.118973 3.509661 4.442577 4.224122 8 H 2.090338 1.091190 2.218693 3.068524 3.046004 9 H 3.916832 3.046004 3.068524 2.218693 1.091190 10 H 4.015384 3.936585 3.721425 2.780597 2.118046 11 H 4.392852 4.224122 4.442577 3.509661 2.118973 12 H 1.088799 2.118046 2.780597 3.721425 3.936585 13 H 3.289984 2.137357 1.097222 2.197322 3.330431 14 H 2.644485 2.127277 1.095729 2.186076 3.311488 15 H 3.966256 3.311488 2.186076 1.095729 2.127277 16 H 4.435567 3.330431 2.197322 1.097222 2.137357 6 7 8 9 10 6 C 0.000000 7 H 4.392852 0.000000 8 H 3.916832 2.433371 0.000000 9 H 2.090338 4.392251 2.845698 0.000000 10 H 1.088799 4.650181 4.525063 3.074288 0.000000 11 H 1.086833 4.698523 4.392251 2.433371 1.849573 12 H 4.015384 1.849573 3.074288 4.525063 3.874252 13 H 4.435567 4.189710 2.484078 3.564075 4.717320 14 H 3.966256 3.722899 3.073502 3.986911 3.860879 15 H 2.644485 4.950553 3.986911 3.073502 2.475153 16 H 3.289984 5.323402 3.564075 2.484078 3.655160 11 12 13 14 15 11 H 0.000000 12 H 4.650181 0.000000 13 H 5.323402 3.655160 0.000000 14 H 4.950553 2.475153 1.755830 0.000000 15 H 3.722899 3.860879 2.878342 2.266244 0.000000 16 H 4.189710 4.717320 2.295390 2.878342 1.755830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0095238 2.5378476 1.9215591 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3423484168 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.601132348 A.U. after 10 cycles Convg = 0.5112D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.48D+01 4.63D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.24D+00 4.26D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.79D-02 3.29D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.13D-05 6.53D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.50D-08 2.15D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.16D-12 5.24D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.94D-15 1.06D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 60.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156757 0.000820996 0.001770400 2 6 -0.000047742 -0.000505739 0.000059336 3 6 -0.000138782 -0.000351800 -0.000023036 4 6 -0.000138782 -0.000351800 0.000023036 5 6 -0.000047742 -0.000505739 -0.000059336 6 6 0.000156757 0.000820996 -0.001770400 7 1 0.000018531 0.000059062 0.000164746 8 1 -0.000150439 -0.000104238 -0.000114973 9 1 -0.000150439 -0.000104238 0.000114973 10 1 0.000183979 0.000142413 -0.000278077 11 1 0.000018531 0.000059062 -0.000164746 12 1 0.000183979 0.000142413 0.000278077 13 1 -0.000015298 -0.000025626 -0.000002998 14 1 -0.000007006 -0.000035068 0.000006818 15 1 -0.000007006 -0.000035068 -0.000006818 16 1 -0.000015298 -0.000025626 0.000002998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001770400 RMS 0.000430572 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30226 NET REACTION COORDINATE UP TO THIS POINT = 10.27342 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192914 -1.093324 1.953035 2 6 0 0.448845 -0.053179 1.420490 3 6 0 -0.222034 1.138556 0.789112 4 6 0 -0.222034 1.138556 -0.789112 5 6 0 0.448845 -0.053179 -1.420490 6 6 0 -0.192914 -1.093324 -1.953035 7 1 0 0.339289 -1.941416 2.375784 8 1 0 1.539843 -0.061618 1.402961 9 1 0 1.539843 -0.061618 -1.402961 10 1 0 -1.280312 -1.138952 -1.983278 11 1 0 0.339289 -1.941416 -2.375784 12 1 0 -1.280312 -1.138952 1.983278 13 1 0 0.258869 2.057606 1.147274 14 1 0 -1.261284 1.179006 1.134062 15 1 0 -1.261284 1.179006 -1.134062 16 1 0 0.258869 2.057606 -1.147274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333177 0.000000 3 C 2.517311 1.506303 0.000000 4 C 3.535747 2.598587 1.578224 0.000000 5 C 3.588095 2.840979 2.598587 1.506303 0.000000 6 C 3.906070 3.588095 3.535747 2.517311 1.333177 7 H 1.086838 2.118968 3.509820 4.451728 4.241360 8 H 2.090322 1.091172 2.218433 3.057747 3.026917 9 H 3.915300 3.026917 3.057747 2.218433 1.091172 10 H 4.084002 3.969196 3.740741 2.780832 2.117927 11 H 4.443104 4.241360 4.451728 3.509820 2.118968 12 H 1.088775 2.117927 2.780832 3.740741 3.969196 13 H 3.283553 2.136856 1.097361 2.196705 3.329402 14 H 2.641139 2.127172 1.095749 2.186384 3.311881 15 H 3.979330 3.311881 2.186384 1.095749 2.127172 16 H 4.443466 3.329402 2.196705 1.097361 2.136856 6 7 8 9 10 6 C 0.000000 7 H 4.443104 0.000000 8 H 3.915300 2.433383 0.000000 9 H 2.090322 4.387925 2.805923 0.000000 10 H 1.088775 4.718949 4.536578 3.074197 0.000000 11 H 1.086838 4.751569 4.387925 2.433383 1.849626 12 H 4.084002 1.849626 3.074197 4.536578 3.966556 13 H 4.443466 4.184242 2.489454 3.554674 4.731534 14 H 3.979330 3.720314 3.075348 3.977681 3.884726 15 H 2.641139 4.961641 3.977681 3.075348 2.468695 16 H 3.283553 5.330158 3.554674 2.489454 3.644992 11 12 13 14 15 11 H 0.000000 12 H 4.718949 0.000000 13 H 5.330158 3.644992 0.000000 14 H 4.961641 2.468695 1.755841 0.000000 15 H 3.720314 3.884726 2.878767 2.268124 0.000000 16 H 4.184242 4.731534 2.294548 2.878767 1.755841 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0542153 2.5026955 1.9076223 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1404609110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.601420237 A.U. after 10 cycles Convg = 0.5765D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.40D+01 4.59D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.15D+00 4.21D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.78D-02 3.29D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.11D-05 6.43D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.48D-08 2.12D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.12D-12 5.41D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 4.14D-15 1.12D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 60.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164310 0.000775166 0.001608519 2 6 -0.000070581 -0.000480306 0.000103287 3 6 -0.000125677 -0.000332166 -0.000018886 4 6 -0.000125677 -0.000332166 0.000018886 5 6 -0.000070581 -0.000480306 -0.000103287 6 6 0.000164310 0.000775166 -0.001608519 7 1 0.000019069 0.000057651 0.000152501 8 1 -0.000142696 -0.000096236 -0.000091555 9 1 -0.000142696 -0.000096236 0.000091555 10 1 0.000174677 0.000131491 -0.000247185 11 1 0.000019069 0.000057651 -0.000152501 12 1 0.000174677 0.000131491 0.000247185 13 1 -0.000012808 -0.000024577 -0.000003315 14 1 -0.000006293 -0.000031025 0.000005459 15 1 -0.000006293 -0.000031025 -0.000005459 16 1 -0.000012808 -0.000024577 0.000003315 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608519 RMS 0.000396006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30226 NET REACTION COORDINATE UP TO THIS POINT = 10.57568 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191086 -1.084999 1.978273 2 6 0 0.448733 -0.056959 1.420504 3 6 0 -0.223843 1.133589 0.788773 4 6 0 -0.223843 1.133589 -0.788773 5 6 0 0.448733 -0.056959 -1.420504 6 6 0 -0.191086 -1.084999 -1.978273 7 1 0 0.342318 -1.931446 2.402810 8 1 0 1.539164 -0.073571 1.384577 9 1 0 1.539164 -0.073571 -1.384577 10 1 0 -1.278052 -1.121720 -2.028663 11 1 0 0.342318 -1.931446 -2.402810 12 1 0 -1.278052 -1.121720 2.028663 13 1 0 0.256809 2.053004 1.146754 14 1 0 -1.262735 1.173389 1.134939 15 1 0 -1.262735 1.173389 -1.134939 16 1 0 0.256809 2.053004 -1.146754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333169 0.000000 3 C 2.517561 1.506269 0.000000 4 C 3.546794 2.598205 1.577546 0.000000 5 C 3.608035 2.841008 2.598205 1.506269 0.000000 6 C 3.956546 3.608035 3.546794 2.517561 1.333169 7 H 1.086842 2.118950 3.509999 4.461074 4.259432 8 H 2.090269 1.091149 2.218199 3.047766 3.009617 9 H 3.914781 3.009617 3.047766 2.218199 1.091149 10 H 4.151913 4.001532 3.759750 2.781205 2.117867 11 H 4.493872 4.259432 4.461074 3.509999 2.118950 12 H 1.088753 2.117867 2.781205 3.759750 4.001532 13 H 3.277056 2.136287 1.097498 2.196045 3.328603 14 H 2.638173 2.127069 1.095770 2.186676 3.312577 15 H 3.992598 3.312577 2.186676 1.095770 2.127069 16 H 4.451232 3.328603 2.196045 1.097498 2.136287 6 7 8 9 10 6 C 0.000000 7 H 4.493872 0.000000 8 H 3.914781 2.433298 0.000000 9 H 2.090269 4.385025 2.769154 0.000000 10 H 1.088753 4.787402 4.548135 3.074113 0.000000 11 H 1.086842 4.805621 4.385025 2.433298 1.849660 12 H 4.151913 1.849660 3.074113 4.548135 4.057327 13 H 4.451232 4.178616 2.494658 3.546039 4.745308 14 H 3.992598 3.718023 3.076989 3.969069 3.908471 15 H 2.638173 4.973115 3.969069 3.076989 2.463027 16 H 3.277056 5.336906 3.546039 2.494658 3.634892 11 12 13 14 15 11 H 0.000000 12 H 4.787402 0.000000 13 H 5.336906 3.634892 0.000000 14 H 4.973115 2.463027 1.755812 0.000000 15 H 3.718023 3.908471 2.879038 2.269879 0.000000 16 H 4.178616 4.745308 2.293508 2.879038 1.755812 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.1011698 2.4676178 1.8933354 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9328841015 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.601683043 A.U. after 10 cycles Convg = 0.6076D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.31D+01 4.55D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.07D+00 4.16D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.77D-02 3.29D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-05 6.32D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.45D-08 2.10D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.06D-12 5.56D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 4.36D-15 1.18D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 60.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167378 0.000731129 0.001457252 2 6 -0.000087075 -0.000454825 0.000140192 3 6 -0.000114106 -0.000313588 -0.000014877 4 6 -0.000114106 -0.000313588 0.000014877 5 6 -0.000087075 -0.000454825 -0.000140192 6 6 0.000167378 0.000731129 -0.001457252 7 1 0.000019252 0.000056063 0.000140251 8 1 -0.000134711 -0.000088949 -0.000071934 9 1 -0.000134711 -0.000088949 0.000071934 10 1 0.000165851 0.000121994 -0.000216907 11 1 0.000019252 0.000056063 -0.000140251 12 1 0.000165851 0.000121994 0.000216907 13 1 -0.000010944 -0.000023455 -0.000003510 14 1 -0.000005644 -0.000028370 0.000003844 15 1 -0.000005644 -0.000028370 -0.000003844 16 1 -0.000010944 -0.000023455 0.000003510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457252 RMS 0.000363846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30226 NET REACTION COORDINATE UP TO THIS POINT = 10.87794 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189103 -1.076478 2.003519 2 6 0 0.448427 -0.060790 1.421035 3 6 0 -0.225628 1.128442 0.788461 4 6 0 -0.225628 1.128442 -0.788461 5 6 0 0.448427 -0.060790 -1.421035 6 6 0 -0.189103 -1.076478 -2.003519 7 1 0 0.345459 -1.921081 2.430279 8 1 0 1.537959 -0.085590 1.367656 9 1 0 1.537959 -0.085590 -1.367656 10 1 0 -1.275247 -1.104281 -2.073211 11 1 0 0.345459 -1.921081 -2.430279 12 1 0 -1.275247 -1.104281 2.073211 13 1 0 0.254810 2.048243 1.146148 14 1 0 -1.264192 1.167798 1.135727 15 1 0 -1.264192 1.167798 -1.135727 16 1 0 0.254810 2.048243 -1.146148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333174 0.000000 3 C 2.517811 1.506245 0.000000 4 C 3.557831 2.598171 1.576921 0.000000 5 C 3.628448 2.842070 2.598171 1.506245 0.000000 6 C 4.007039 3.628448 3.557831 2.517811 1.333174 7 H 1.086846 2.118929 3.510171 4.470573 4.278306 8 H 2.090197 1.091121 2.218013 3.038578 2.994076 9 H 3.915280 2.994076 3.038578 2.218013 1.091121 10 H 4.219030 4.033569 3.778349 2.781607 2.117843 11 H 4.545072 4.278306 4.470573 3.510171 2.118929 12 H 1.088733 2.117843 2.781607 3.778349 4.033569 13 H 3.270478 2.135666 1.097631 2.195350 3.328053 14 H 2.635460 2.126944 1.095790 2.186930 3.313536 15 H 4.005928 3.313536 2.186930 1.095790 2.126944 16 H 4.458849 3.328053 2.195350 1.097631 2.135666 6 7 8 9 10 6 C 0.000000 7 H 4.545072 0.000000 8 H 3.915280 2.433157 0.000000 9 H 2.090197 4.383537 2.735311 0.000000 10 H 1.088733 4.855438 4.559761 3.074031 0.000000 11 H 1.086846 4.860558 4.383537 2.433157 1.849688 12 H 4.219030 1.849688 3.074031 4.559761 4.146423 13 H 4.458849 4.172858 2.499756 3.538209 4.758545 14 H 4.005928 3.715913 3.078445 3.961055 3.931889 15 H 2.635460 4.984832 3.961055 3.078445 2.457914 16 H 3.270478 5.343648 3.538209 2.499756 3.624766 11 12 13 14 15 11 H 0.000000 12 H 4.855438 0.000000 13 H 5.343648 3.624766 0.000000 14 H 4.984832 2.457914 1.755750 0.000000 15 H 3.715913 3.931889 2.879149 2.271454 0.000000 16 H 4.172858 4.758545 2.292295 2.879149 1.755750 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.1504979 2.4326802 1.8787691 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7205587117 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.601922324 A.U. after 10 cycles Convg = 0.3163D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.23D+01 4.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 3.98D+00 4.12D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.76D-02 3.29D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.06D-05 6.19D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.43D-08 2.07D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.00D-12 5.67D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 4.58D-15 1.24D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 60.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167258 0.000689446 0.001311221 2 6 -0.000099179 -0.000430476 0.000169572 3 6 -0.000102910 -0.000296064 -0.000011421 4 6 -0.000102910 -0.000296064 0.000011422 5 6 -0.000099179 -0.000430476 -0.000169572 6 6 0.000167258 0.000689446 -0.001311221 7 1 0.000018809 0.000054213 0.000128291 8 1 -0.000126472 -0.000082133 -0.000055358 9 1 -0.000126472 -0.000082133 0.000055358 10 1 0.000157093 0.000113354 -0.000189114 11 1 0.000018809 0.000054213 -0.000128291 12 1 0.000157093 0.000113354 0.000189114 13 1 -0.000009554 -0.000022279 -0.000003599 14 1 -0.000005045 -0.000026061 0.000002462 15 1 -0.000005045 -0.000026061 -0.000002462 16 1 -0.000009554 -0.000022279 0.000003599 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311221 RMS 0.000333232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30226 NET REACTION COORDINATE UP TO THIS POINT = 11.18021 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187001 -1.067744 2.028737 2 6 0 0.447961 -0.064679 1.422042 3 6 0 -0.227380 1.123109 0.788171 4 6 0 -0.227380 1.123109 -0.788171 5 6 0 0.447961 -0.064679 -1.422042 6 6 0 -0.187001 -1.067744 -2.028737 7 1 0 0.348637 -1.910340 2.458115 8 1 0 1.536303 -0.097724 1.352075 9 1 0 1.536303 -0.097724 -1.352075 10 1 0 -1.271974 -1.086542 -2.116925 11 1 0 0.348637 -1.910340 -2.458115 12 1 0 -1.271974 -1.086542 2.116925 13 1 0 0.252854 2.043325 1.145464 14 1 0 -1.265646 1.162177 1.136418 15 1 0 -1.265646 1.162177 -1.136418 16 1 0 0.252854 2.043325 -1.145464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333190 0.000000 3 C 2.518029 1.506226 0.000000 4 C 3.568815 2.598455 1.576343 0.000000 5 C 3.649273 2.844083 2.598455 1.506226 0.000000 6 C 4.057475 3.649273 3.568815 2.518029 1.333190 7 H 1.086849 2.118910 3.510316 4.480177 4.297901 8 H 2.090116 1.091089 2.217881 3.030126 2.980152 9 H 3.916709 2.980152 3.030126 2.217881 1.091089 10 H 4.285328 4.065300 3.796487 2.781963 2.117840 11 H 4.596599 4.297901 4.480177 3.510316 2.118910 12 H 1.088714 2.117840 2.781963 3.796487 4.065300 13 H 3.263800 2.135003 1.097761 2.194622 3.327736 14 H 2.632918 2.126782 1.095809 2.187137 3.314716 15 H 4.019233 3.314716 2.187137 1.095809 2.126782 16 H 4.466293 3.327736 2.194622 1.097761 2.135003 6 7 8 9 10 6 C 0.000000 7 H 4.596599 0.000000 8 H 3.916709 2.432992 0.000000 9 H 2.090116 4.383341 2.704150 0.000000 10 H 1.088714 4.923009 4.571449 3.073951 0.000000 11 H 1.086849 4.916231 4.383341 2.432992 1.849712 12 H 4.285328 1.849712 3.073951 4.571449 4.233850 13 H 4.466293 4.166976 2.504799 3.531151 4.771200 14 H 4.019233 3.713913 3.079736 3.953589 3.954873 15 H 2.632918 4.996693 3.953589 3.079736 2.453196 16 H 3.263800 5.350366 3.531151 2.504799 3.614540 11 12 13 14 15 11 H 0.000000 12 H 4.923009 0.000000 13 H 5.350366 3.614540 0.000000 14 H 4.996693 2.453196 1.755661 0.000000 15 H 3.713913 3.954873 2.879106 2.272837 0.000000 16 H 4.166976 4.771200 2.290928 2.879106 1.755661 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.2022887 2.3979891 1.8640072 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5050479008 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758171. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602138995 A.U. after 10 cycles Convg = 0.2860D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.14D+01 4.46D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 3.90D+00 4.07D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.74D-02 3.29D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D-05 6.26D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.40D-08 2.03D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.94D-12 5.72D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 4.79D-15 1.30D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 60.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165041 0.000648537 0.001167478 2 6 -0.000108448 -0.000407450 0.000190501 3 6 -0.000091775 -0.000277530 -0.000008489 4 6 -0.000091775 -0.000277530 0.000008489 5 6 -0.000108448 -0.000407450 -0.000190501 6 6 0.000165041 0.000648537 -0.001167478 7 1 0.000017912 0.000051945 0.000116392 8 1 -0.000118843 -0.000075698 -0.000041352 9 1 -0.000118843 -0.000075698 0.000041352 10 1 0.000148846 0.000104331 -0.000161256 11 1 0.000017912 0.000051945 -0.000116392 12 1 0.000148846 0.000104331 0.000161256 13 1 -0.000008336 -0.000020983 -0.000003587 14 1 -0.000004396 -0.000023152 0.000001706 15 1 -0.000004396 -0.000023152 -0.000001706 16 1 -0.000008336 -0.000020983 0.000003587 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167478 RMS 0.000303362 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30227 NET REACTION COORDINATE UP TO THIS POINT = 11.48247 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184804 -1.058786 2.053912 2 6 0 0.447352 -0.068634 1.423487 3 6 0 -0.229091 1.117586 0.787899 4 6 0 -0.229091 1.117586 -0.787899 5 6 0 0.447352 -0.068634 -1.423487 6 6 0 -0.184804 -1.058786 -2.053912 7 1 0 0.351815 -1.899209 2.486317 8 1 0 1.534246 -0.109983 1.337764 9 1 0 1.534246 -0.109983 -1.337764 10 1 0 -1.268302 -1.068502 -2.159712 11 1 0 0.351815 -1.899209 -2.486317 12 1 0 -1.268302 -1.068502 2.159712 13 1 0 0.250961 2.038238 1.144705 14 1 0 -1.267083 1.156537 1.137029 15 1 0 -1.267083 1.156537 -1.137029 16 1 0 0.250961 2.038238 -1.144705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333213 0.000000 3 C 2.518203 1.506209 0.000000 4 C 3.579727 2.599023 1.575798 0.000000 5 C 3.670467 2.846974 2.599023 1.506209 0.000000 6 C 4.107824 3.670467 3.579727 2.518203 1.333213 7 H 1.086851 2.118900 3.510431 4.489877 4.318183 8 H 2.090031 1.091054 2.217800 3.022371 2.967753 9 H 3.919034 2.967753 3.022371 2.217800 1.091054 10 H 4.350711 4.096647 3.814099 2.782232 2.117837 11 H 4.648435 4.318183 4.489877 3.510431 2.118900 12 H 1.088694 2.117837 2.782232 3.814099 4.096647 13 H 3.257008 2.134290 1.097888 2.193856 3.327624 14 H 2.630524 2.126591 1.095827 2.187302 3.316108 15 H 4.032503 3.316108 2.187302 1.095827 2.126591 16 H 4.473543 3.327624 2.193856 1.097888 2.134290 6 7 8 9 10 6 C 0.000000 7 H 4.648435 0.000000 8 H 3.919034 2.432827 0.000000 9 H 2.090031 4.384412 2.675528 0.000000 10 H 1.088694 4.990034 4.583162 3.073863 0.000000 11 H 1.086851 4.972634 4.384412 2.432827 1.849736 12 H 4.350711 1.849736 3.073863 4.583162 4.319424 13 H 4.473543 4.160959 2.509770 3.524816 4.783217 14 H 4.032503 3.712007 3.080879 3.946659 3.977348 15 H 2.630524 5.008697 3.946659 3.080879 2.448813 16 H 3.257008 5.357049 3.524816 2.509770 3.604196 11 12 13 14 15 11 H 0.000000 12 H 4.990034 0.000000 13 H 5.357049 3.604196 0.000000 14 H 5.008697 2.448813 1.755537 0.000000 15 H 3.712007 3.977348 2.878916 2.274057 0.000000 16 H 4.160959 4.783217 2.289409 2.878916 1.755537 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.2566174 2.3636203 1.8491061 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2874400627 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602332816 A.U. after 10 cycles Convg = 0.2679D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.06D+01 4.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 3.82D+00 4.02D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.73D-02 3.28D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.02D-05 6.35D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.38D-08 2.00D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.91D-12 5.73D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 4.97D-15 1.33D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 60.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162649 0.000604583 0.001019360 2 6 -0.000115702 -0.000383966 0.000204499 3 6 -0.000080780 -0.000256082 -0.000005832 4 6 -0.000080780 -0.000256082 0.000005832 5 6 -0.000115702 -0.000383966 -0.000204499 6 6 0.000162649 0.000604583 -0.001019360 7 1 0.000016758 0.000049262 0.000103849 8 1 -0.000111250 -0.000068899 -0.000028921 9 1 -0.000111250 -0.000068899 0.000028921 10 1 0.000139147 0.000094302 -0.000133317 11 1 0.000016758 0.000049262 -0.000103849 12 1 0.000139147 0.000094302 0.000133317 13 1 -0.000007140 -0.000019467 -0.000003499 14 1 -0.000003682 -0.000019734 0.000001338 15 1 -0.000003682 -0.000019734 -0.000001338 16 1 -0.000007140 -0.000019467 0.000003499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019360 RMS 0.000272655 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30227 NET REACTION COORDINATE UP TO THIS POINT = 11.78474 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182512 -1.049603 2.079033 2 6 0 0.446607 -0.072654 1.425346 3 6 0 -0.230770 1.111873 0.787640 4 6 0 -0.230770 1.111873 -0.787640 5 6 0 0.446607 -0.072654 -1.425346 6 6 0 -0.182512 -1.049603 -2.079033 7 1 0 0.355014 -1.887662 2.514892 8 1 0 1.531834 -0.122334 1.324681 9 1 0 1.531834 -0.122334 -1.324681 10 1 0 -1.264275 -1.050224 -2.201502 11 1 0 0.355014 -1.887662 -2.514892 12 1 0 -1.264275 -1.050224 2.201502 13 1 0 0.249135 2.032973 1.143868 14 1 0 -1.268506 1.150893 1.137573 15 1 0 -1.268506 1.150893 -1.137573 16 1 0 0.249135 2.032973 -1.143868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333240 0.000000 3 C 2.518334 1.506192 0.000000 4 C 3.590561 2.599856 1.575280 0.000000 5 C 3.692004 2.850691 2.599856 1.506192 0.000000 6 C 4.158067 3.692004 3.590561 2.518334 1.333240 7 H 1.086853 2.118904 3.510521 4.499675 4.339138 8 H 2.089942 1.091017 2.217759 3.015284 2.956828 9 H 3.922255 2.956828 3.015284 2.217759 1.091017 10 H 4.415110 4.127564 3.831158 2.782410 2.117825 11 H 4.700577 4.339138 4.499675 3.510521 2.118904 12 H 1.088673 2.117825 2.782410 3.831158 4.127564 13 H 3.250097 2.133516 1.098012 2.193047 3.327690 14 H 2.628291 2.126380 1.095843 2.187433 3.317715 15 H 4.045754 3.317715 2.187433 1.095843 2.126380 16 H 4.480590 3.327690 2.193047 1.098012 2.133516 6 7 8 9 10 6 C 0.000000 7 H 4.700577 0.000000 8 H 3.922255 2.432671 0.000000 9 H 2.089942 4.386754 2.649363 0.000000 10 H 1.088673 5.056459 4.594908 3.073763 0.000000 11 H 1.086853 5.029784 4.386754 2.432671 1.849760 12 H 4.415110 1.849760 3.073763 4.594908 4.403005 13 H 4.480590 4.154792 2.514629 3.519148 4.794582 14 H 4.045754 3.710208 3.081885 3.940267 3.999295 15 H 2.628291 5.020870 3.940267 3.081885 2.444766 16 H 3.250097 5.363685 3.519148 2.514629 3.593759 11 12 13 14 15 11 H 0.000000 12 H 5.056459 0.000000 13 H 5.363685 3.593759 0.000000 14 H 5.020870 2.444766 1.755374 0.000000 15 H 3.710208 3.999295 2.878588 2.275146 0.000000 16 H 4.154792 4.794582 2.287735 2.878588 1.755374 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.3135247 2.3296254 1.8341001 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0681821224 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602503112 A.U. after 10 cycles Convg = 0.2571D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.97D+01 4.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 3.74D+00 3.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.72D-02 3.28D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.99D-05 6.43D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D-08 1.96D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.15D-12 5.70D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-15 1.35D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 60.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159690 0.000555283 0.000864948 2 6 -0.000120135 -0.000358384 0.000212595 3 6 -0.000070972 -0.000231279 -0.000003429 4 6 -0.000070972 -0.000231279 0.000003429 5 6 -0.000120135 -0.000358384 -0.000212595 6 6 0.000159690 0.000555283 -0.000864948 7 1 0.000015573 0.000046177 0.000090093 8 1 -0.000103475 -0.000061524 -0.000017880 9 1 -0.000103475 -0.000061524 0.000017880 10 1 0.000128401 0.000084185 -0.000109689 11 1 0.000015573 0.000046177 -0.000090093 12 1 0.000128401 0.000084185 0.000109689 13 1 -0.000006052 -0.000017678 -0.000003340 14 1 -0.000003030 -0.000016780 0.000000774 15 1 -0.000003030 -0.000016780 -0.000000774 16 1 -0.000006052 -0.000017678 0.000003340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864948 RMS 0.000240671 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30227 NET REACTION COORDINATE UP TO THIS POINT = 12.08702 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180080 -1.040216 2.104063 2 6 0 0.445724 -0.076736 1.427540 3 6 0 -0.232464 1.105988 0.787395 4 6 0 -0.232464 1.105988 -0.787395 5 6 0 0.445724 -0.076736 -1.427540 6 6 0 -0.180080 -1.040216 -2.104063 7 1 0 0.358349 -1.875732 2.543678 8 1 0 1.529079 -0.134790 1.312582 9 1 0 1.529079 -0.134790 -1.312582 10 1 0 -1.259864 -1.031705 -2.242529 11 1 0 0.358349 -1.875732 -2.543678 12 1 0 -1.259864 -1.031705 2.242529 13 1 0 0.247319 2.027550 1.142962 14 1 0 -1.269958 1.145225 1.138065 15 1 0 -1.269958 1.145225 -1.138065 16 1 0 0.247319 2.027550 -1.142962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333271 0.000000 3 C 2.518442 1.506174 0.000000 4 C 3.601314 2.600905 1.574789 0.000000 5 C 3.713778 2.855079 2.600905 1.506174 0.000000 6 C 4.208126 3.713778 3.601314 2.518442 1.333271 7 H 1.086855 2.118912 3.510590 4.509519 4.360573 8 H 2.089848 1.090983 2.217743 3.008732 2.947082 9 H 3.926129 2.947082 3.008732 2.217743 1.090983 10 H 4.478713 4.158173 3.847820 2.782571 2.117831 11 H 4.752841 4.360573 4.509519 3.510590 2.118912 12 H 1.088659 2.117831 2.782571 3.847820 4.158173 13 H 3.243081 2.132690 1.098133 2.192201 3.327892 14 H 2.626241 2.126159 1.095858 2.187539 3.319500 15 H 4.058988 3.319500 2.187539 1.095858 2.126159 16 H 4.487431 3.327892 2.192201 1.098133 2.132690 6 7 8 9 10 6 C 0.000000 7 H 4.752841 0.000000 8 H 3.926129 2.432505 0.000000 9 H 2.089848 4.390015 2.625164 0.000000 10 H 1.088659 5.122381 4.606678 3.073673 0.000000 11 H 1.086855 5.087357 4.390015 2.432505 1.849780 12 H 4.478713 1.849780 3.073673 4.606678 4.485059 13 H 4.487431 4.148487 2.519404 3.514018 4.805434 14 H 4.058988 3.708547 3.082776 3.934300 4.020888 15 H 2.626241 5.033170 3.934300 3.082776 2.441100 16 H 3.243081 5.370219 3.514018 2.519404 3.583251 11 12 13 14 15 11 H 0.000000 12 H 5.122381 0.000000 13 H 5.370219 3.583251 0.000000 14 H 5.033170 2.441100 1.755178 0.000000 15 H 3.708547 4.020888 2.878143 2.276129 0.000000 16 H 4.148487 4.805434 2.285925 2.878143 1.755178 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.3729602 2.2961260 1.8190481 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8482794779 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602650183 A.U. after 10 cycles Convg = 0.2504D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.88D+01 4.32D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 3.66D+00 3.93D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.70D-02 3.27D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.97D-05 6.49D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.33D-08 1.93D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.41D-12 5.62D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.34D-15 1.36D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 60.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154672 0.000504541 0.000714267 2 6 -0.000120868 -0.000332504 0.000214838 3 6 -0.000063688 -0.000204475 -0.000001256 4 6 -0.000063688 -0.000204475 0.000001256 5 6 -0.000120868 -0.000332504 -0.000214838 6 6 0.000154672 0.000504541 -0.000714267 7 1 0.000014657 0.000042603 0.000075797 8 1 -0.000097540 -0.000054524 -0.000008791 9 1 -0.000097540 -0.000054524 0.000008791 10 1 0.000120670 0.000074712 -0.000090058 11 1 0.000014657 0.000042603 -0.000075797 12 1 0.000120670 0.000074712 0.000090058 13 1 -0.000005283 -0.000015714 -0.000003109 14 1 -0.000002619 -0.000014639 0.000000036 15 1 -0.000002619 -0.000014639 -0.000000036 16 1 -0.000005283 -0.000015714 0.000003109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714267 RMS 0.000209658 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30228 NET REACTION COORDINATE UP TO THIS POINT = 12.38929 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177427 -1.030646 2.128956 2 6 0 0.444699 -0.080868 1.429965 3 6 0 -0.234255 1.099949 0.787164 4 6 0 -0.234255 1.099949 -0.787164 5 6 0 0.444699 -0.080868 -1.429965 6 6 0 -0.177427 -1.030646 -2.128956 7 1 0 0.361993 -1.863471 2.572447 8 1 0 1.525972 -0.147383 1.301124 9 1 0 1.525972 -0.147383 -1.301124 10 1 0 -1.254968 -1.012923 -2.283106 11 1 0 0.361993 -1.863471 -2.572447 12 1 0 -1.254968 -1.012923 2.283106 13 1 0 0.245391 2.022003 1.142005 14 1 0 -1.271521 1.139472 1.138515 15 1 0 -1.271521 1.139472 -1.138515 16 1 0 0.245391 2.022003 -1.142005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333307 0.000000 3 C 2.518545 1.506155 0.000000 4 C 3.611983 2.602109 1.574329 0.000000 5 C 3.735644 2.859929 2.602109 1.506155 0.000000 6 C 4.257912 3.735644 3.611983 2.518545 1.333307 7 H 1.086857 2.118910 3.510642 4.519332 4.382216 8 H 2.089743 1.090951 2.217745 3.002530 2.938098 9 H 3.930289 2.938098 3.002530 2.217745 1.090951 10 H 4.541773 4.188614 3.864278 2.782791 2.117887 11 H 4.804973 4.382216 4.519332 3.510642 2.118910 12 H 1.088656 2.117887 2.782791 3.864278 4.188614 13 H 3.235971 2.131833 1.098251 2.191333 3.328186 14 H 2.624391 2.125932 1.095870 2.187630 3.321405 15 H 4.072201 3.321405 2.187630 1.095870 2.125932 16 H 4.494066 3.328186 2.191333 1.098251 2.131833 6 7 8 9 10 6 C 0.000000 7 H 4.804973 0.000000 8 H 3.930289 2.432297 0.000000 9 H 2.089743 4.393673 2.602248 0.000000 10 H 1.088656 5.187909 4.618387 3.073610 0.000000 11 H 1.086857 5.144895 4.393673 2.432297 1.849788 12 H 4.541773 1.849788 3.073610 4.618387 4.566212 13 H 4.494066 4.142061 2.524172 3.509274 4.815936 14 H 4.072201 3.707047 3.083570 3.928588 4.042347 15 H 2.624391 5.045521 3.928588 3.083570 2.437861 16 H 3.235971 5.376585 3.509274 2.524172 3.572669 11 12 13 14 15 11 H 0.000000 12 H 5.187909 0.000000 13 H 5.376585 3.572669 0.000000 14 H 5.045521 2.437861 1.754963 0.000000 15 H 3.707047 4.042347 2.877613 2.277031 0.000000 16 H 4.142061 4.815936 2.284011 2.877613 1.754963 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.4348624 2.2632664 1.8040195 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6292292893 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758477. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602775447 A.U. after 10 cycles Convg = 0.2485D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.79D+01 4.27D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 3.58D+00 3.89D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.68D-02 3.26D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.02D-05 6.76D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D-08 1.89D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.68D-12 5.52D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.55D-15 1.35D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 61.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148344 0.000456419 0.000575664 2 6 -0.000119166 -0.000308478 0.000212382 3 6 -0.000059195 -0.000177932 0.000000624 4 6 -0.000059195 -0.000177932 -0.000000624 5 6 -0.000119166 -0.000308478 -0.000212382 6 6 0.000148344 0.000456419 -0.000575664 7 1 0.000014108 0.000038633 0.000062089 8 1 -0.000094164 -0.000048357 -0.000001405 9 1 -0.000094164 -0.000048357 0.000001405 10 1 0.000117482 0.000066059 -0.000071370 11 1 0.000014108 0.000038633 -0.000062089 12 1 0.000117482 0.000066059 0.000071370 13 1 -0.000004925 -0.000013717 -0.000002838 14 1 -0.000002484 -0.000012627 -0.000000348 15 1 -0.000002484 -0.000012627 0.000000348 16 1 -0.000004925 -0.000013717 0.000002838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575664 RMS 0.000181629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30228 NET REACTION COORDINATE UP TO THIS POINT = 12.69157 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174451 -1.020909 2.153683 2 6 0 0.443535 -0.085031 1.432544 3 6 0 -0.236250 1.093760 0.786949 4 6 0 -0.236250 1.093760 -0.786949 5 6 0 0.443535 -0.085031 -1.432544 6 6 0 -0.174451 -1.020909 -2.153683 7 1 0 0.366130 -1.850904 2.601052 8 1 0 1.522506 -0.160073 1.290077 9 1 0 1.522506 -0.160073 -1.290077 10 1 0 -1.249465 -0.993916 -2.323375 11 1 0 0.366130 -1.850904 -2.601052 12 1 0 -1.249465 -0.993916 2.323375 13 1 0 0.243186 2.016362 1.141006 14 1 0 -1.273298 1.133545 1.138945 15 1 0 -1.273298 1.133545 -1.138945 16 1 0 0.243186 2.016362 -1.141006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333347 0.000000 3 C 2.518651 1.506137 0.000000 4 C 3.622562 2.603422 1.573898 0.000000 5 C 3.757499 2.865089 2.603422 1.506137 0.000000 6 C 4.307365 3.757499 3.622562 2.518651 1.333347 7 H 1.086858 2.118894 3.510681 4.529069 4.403885 8 H 2.089621 1.090921 2.217760 2.996558 2.929587 9 H 3.934486 2.929587 2.996558 2.217760 1.090921 10 H 4.604393 4.218916 3.880608 2.783093 2.117994 11 H 4.856812 4.403885 4.529069 3.510681 2.118894 12 H 1.088659 2.117994 2.783093 3.880608 4.218916 13 H 3.228768 2.130959 1.098366 2.190448 3.328536 14 H 2.622752 2.125710 1.095880 2.187720 3.323402 15 H 4.085405 3.323402 2.187720 1.095880 2.125710 16 H 4.500490 3.328536 2.190448 1.098366 2.130959 6 7 8 9 10 6 C 0.000000 7 H 4.856812 0.000000 8 H 3.934486 2.432030 0.000000 9 H 2.089621 4.397386 2.580154 0.000000 10 H 1.088659 5.253053 4.629920 3.073569 0.000000 11 H 1.086858 5.202104 4.397386 2.432030 1.849778 12 H 4.604393 1.849778 3.073569 4.629920 4.646751 13 H 4.500490 4.135528 2.528982 3.504810 4.826150 14 H 4.085405 3.705728 3.084284 3.923024 4.063782 15 H 2.622752 5.057889 3.923024 3.084284 2.435064 16 H 3.228768 5.382737 3.504810 2.528982 3.561991 11 12 13 14 15 11 H 0.000000 12 H 5.253053 0.000000 13 H 5.382737 3.561991 0.000000 14 H 5.057889 2.435064 1.754734 0.000000 15 H 3.705728 4.063782 2.877024 2.277890 0.000000 16 H 4.135528 4.826150 2.282013 2.877024 1.754734 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.4992270 2.2311424 1.7890664 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4122880747 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758477. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602880555 A.U. after 10 cycles Convg = 0.2516D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.71D+01 4.22D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 3.51D+00 3.85D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-02 3.25D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.13D-05 7.07D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.38D-08 1.84D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.96D-12 5.37D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.74D-15 1.32D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 61.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141964 0.000411329 0.000449222 2 6 -0.000115869 -0.000286199 0.000207547 3 6 -0.000056537 -0.000152582 0.000002256 4 6 -0.000056537 -0.000152582 -0.000002256 5 6 -0.000115869 -0.000286199 -0.000207547 6 6 0.000141964 0.000411329 -0.000449222 7 1 0.000013726 0.000034532 0.000049403 8 1 -0.000092063 -0.000042724 0.000004943 9 1 -0.000092063 -0.000042724 -0.000004943 10 1 0.000116241 0.000057899 -0.000051691 11 1 0.000013726 0.000034532 -0.000049403 12 1 0.000116241 0.000057899 0.000051691 13 1 -0.000004877 -0.000011743 -0.000002560 14 1 -0.000002584 -0.000010511 -0.000000343 15 1 -0.000002584 -0.000010511 0.000000343 16 1 -0.000004877 -0.000011743 0.000002560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449222 RMS 0.000156792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30228 NET REACTION COORDINATE UP TO THIS POINT = 12.99385 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171057 -1.011016 2.178229 2 6 0 0.442254 -0.089179 1.435269 3 6 0 -0.238564 1.087392 0.786746 4 6 0 -0.238564 1.087392 -0.786746 5 6 0 0.442254 -0.089179 -1.435269 6 6 0 -0.171057 -1.011016 -2.178229 7 1 0 0.370918 -1.837995 2.629486 8 1 0 1.518718 -0.172701 1.279434 9 1 0 1.518718 -0.172701 -1.279434 10 1 0 -1.243272 -0.974806 -2.363232 11 1 0 0.370918 -1.837995 -2.629486 12 1 0 -1.243272 -0.974806 2.363232 13 1 0 0.240485 2.010649 1.139964 14 1 0 -1.275405 1.127302 1.139365 15 1 0 -1.275405 1.127302 -1.139365 16 1 0 0.240485 2.010649 -1.139964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333388 0.000000 3 C 2.518750 1.506126 0.000000 4 C 3.633036 2.604839 1.573492 0.000000 5 C 3.779326 2.870538 2.604839 1.506126 0.000000 6 C 4.356458 3.779326 3.633036 2.518750 1.333388 7 H 1.086860 2.118868 3.510705 4.538722 4.425571 8 H 2.089484 1.090887 2.217795 2.990815 2.921534 9 H 3.938724 2.921534 2.990815 2.217795 1.090887 10 H 4.666458 4.248993 3.896724 2.783416 2.118124 11 H 4.908335 4.425571 4.538722 3.510705 2.118868 12 H 1.088661 2.118124 2.783416 3.896724 4.248993 13 H 3.221463 2.130069 1.098478 2.189544 3.328936 14 H 2.621303 2.125497 1.095889 2.187816 3.325496 15 H 4.098588 3.325496 2.187816 1.095889 2.125497 16 H 4.506688 3.328936 2.189544 1.098478 2.130069 6 7 8 9 10 6 C 0.000000 7 H 4.908335 0.000000 8 H 3.938724 2.431726 0.000000 9 H 2.089484 4.401171 2.558868 0.000000 10 H 1.088661 5.317701 4.641226 3.073528 0.000000 11 H 1.086860 5.258972 4.401171 2.431726 1.849756 12 H 4.666458 1.849756 3.073528 4.641226 4.726465 13 H 4.506688 4.128892 2.533841 3.500626 4.835996 14 H 4.098588 3.704568 3.084923 3.917616 4.085104 15 H 2.621303 5.070267 3.917616 3.084923 2.432640 16 H 3.221463 5.388676 3.500626 2.533841 3.551177 11 12 13 14 15 11 H 0.000000 12 H 5.317701 0.000000 13 H 5.388676 3.551177 0.000000 14 H 5.070267 2.432640 1.754488 0.000000 15 H 3.704568 4.085104 2.876381 2.278730 0.000000 16 H 4.128892 4.835996 2.279929 2.876381 1.754488 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.5661313 2.1997670 1.7742124 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1978752274 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758477. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602966568 A.U. after 10 cycles Convg = 0.2597D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.62D+01 4.17D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 3.44D+00 3.81D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.69D-02 3.23D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.25D-05 7.39D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.44D-08 1.80D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.23D-12 5.20D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.92D-15 1.28D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 61.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135530 0.000366320 0.000329603 2 6 -0.000110940 -0.000263670 0.000201359 3 6 -0.000053997 -0.000127601 0.000003904 4 6 -0.000053997 -0.000127601 -0.000003904 5 6 -0.000110940 -0.000263670 -0.000201359 6 6 0.000135529 0.000366320 -0.000329603 7 1 0.000013142 0.000030536 0.000037309 8 1 -0.000089084 -0.000037052 0.000010675 9 1 -0.000089084 -0.000037052 -0.000010675 10 1 0.000113147 0.000049640 -0.000031762 11 1 0.000013142 0.000030536 -0.000037309 12 1 0.000113147 0.000049640 0.000031762 13 1 -0.000004963 -0.000009778 -0.000002285 14 1 -0.000002835 -0.000008395 -0.000000241 15 1 -0.000002835 -0.000008395 0.000000241 16 1 -0.000004963 -0.000009778 0.000002285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366320 RMS 0.000134037 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30228 NET REACTION COORDINATE UP TO THIS POINT = 13.29613 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167139 -1.000986 2.202582 2 6 0 0.440900 -0.093243 1.438172 3 6 0 -0.241333 1.080795 0.786555 4 6 0 -0.241333 1.080795 -0.786555 5 6 0 0.440900 -0.093243 -1.438172 6 6 0 -0.167139 -1.000986 -2.202582 7 1 0 0.376529 -1.824677 2.657802 8 1 0 1.514687 -0.185005 1.269319 9 1 0 1.514687 -0.185005 -1.269319 10 1 0 -1.236335 -0.955788 -2.402463 11 1 0 0.376529 -1.824677 -2.657802 12 1 0 -1.236335 -0.955788 2.402463 13 1 0 0.237000 2.004895 1.138876 14 1 0 -1.277988 1.120537 1.139772 15 1 0 -1.277988 1.120537 -1.139772 16 1 0 0.237000 2.004895 -1.138876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333429 0.000000 3 C 2.518818 1.506125 0.000000 4 C 3.643385 2.606380 1.573110 0.000000 5 C 3.801157 2.876343 2.606380 1.506125 0.000000 6 C 4.405163 3.801157 3.643385 2.518818 1.333429 7 H 1.086861 2.118845 3.510710 4.548309 4.447359 8 H 2.089340 1.090848 2.217863 2.985376 2.914093 9 H 3.943153 2.914093 2.985376 2.217863 1.090848 10 H 4.727754 4.278735 3.912484 2.783677 2.118244 11 H 4.959574 4.447359 4.548309 3.510710 2.118845 12 H 1.088657 2.118244 2.783677 3.912484 4.278735 13 H 3.214051 2.129164 1.098588 2.188618 3.329404 14 H 2.620002 2.125296 1.095899 2.187914 3.327707 15 H 4.111712 3.327707 2.187914 1.095899 2.125296 16 H 4.512647 3.329404 2.188618 1.098588 2.129164 6 7 8 9 10 6 C 0.000000 7 H 4.959574 0.000000 8 H 3.943153 2.431422 0.000000 9 H 2.089340 4.405247 2.538637 0.000000 10 H 1.088657 5.381689 4.652333 3.073474 0.000000 11 H 1.086861 5.315604 4.405247 2.431422 1.849729 12 H 4.727754 1.849729 3.073474 4.652333 4.804926 13 H 4.512647 4.122163 2.538732 3.496791 4.845352 14 H 4.111712 3.703529 3.085491 3.912441 4.106128 15 H 2.620002 5.082645 3.912441 3.085491 2.430484 16 H 3.214051 5.394428 3.496791 2.538732 3.540200 11 12 13 14 15 11 H 0.000000 12 H 5.381689 0.000000 13 H 5.394428 3.540200 0.000000 14 H 5.082645 2.430484 1.754218 0.000000 15 H 3.703529 4.106128 2.875676 2.279544 0.000000 16 H 4.122163 4.845352 2.277751 2.875676 1.754218 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6356535 2.1691144 1.7594672 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.9857192851 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758477. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.603033790 A.U. after 10 cycles Convg = 0.2724D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.53D+01 4.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 3.37D+00 3.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.79D-02 3.21D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.36D-05 7.71D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.50D-08 1.79D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.48D-12 5.02D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 6.07D-15 1.22D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 61.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128098 0.000318523 0.000211756 2 6 -0.000104585 -0.000239425 0.000193293 3 6 -0.000049988 -0.000101668 0.000005781 4 6 -0.000049988 -0.000101668 -0.000005781 5 6 -0.000104585 -0.000239425 -0.000193293 6 6 0.000128098 0.000318523 -0.000211756 7 1 0.000012075 0.000026723 0.000025160 8 1 -0.000083955 -0.000031046 0.000015764 9 1 -0.000083955 -0.000031046 -0.000015764 10 1 0.000106410 0.000040902 -0.000012823 11 1 0.000012075 0.000026723 -0.000025160 12 1 0.000106410 0.000040902 0.000012823 13 1 -0.000004995 -0.000007837 -0.000002015 14 1 -0.000003061 -0.000006172 -0.000000211 15 1 -0.000003061 -0.000006172 0.000000211 16 1 -0.000004995 -0.000007837 0.000002015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318523 RMS 0.000112593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30227 NET REACTION COORDINATE UP TO THIS POINT = 13.59840 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.162515 -0.990865 2.226698 2 6 0 0.439528 -0.097105 1.441285 3 6 0 -0.244784 1.073905 0.786376 4 6 0 -0.244784 1.073905 -0.786376 5 6 0 0.439528 -0.097105 -1.441285 6 6 0 -0.162515 -0.990865 -2.226698 7 1 0 0.383298 -1.810857 2.686017 8 1 0 1.510531 -0.196562 1.259872 9 1 0 1.510531 -0.196562 -1.259872 10 1 0 -1.228544 -0.937212 -2.440837 11 1 0 0.383298 -1.810857 -2.686017 12 1 0 -1.228544 -0.937212 2.440837 13 1 0 0.232269 1.999158 1.137737 14 1 0 -1.281286 1.112938 1.140157 15 1 0 -1.281286 1.112938 -1.140158 16 1 0 0.232269 1.999158 -1.137737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333468 0.000000 3 C 2.518842 1.506138 0.000000 4 C 3.653581 2.608068 1.572752 0.000000 5 C 3.823004 2.882570 2.608068 1.506138 0.000000 6 C 4.453396 3.823004 3.653581 2.518842 1.333468 7 H 1.086864 2.118836 3.510694 4.557834 4.469310 8 H 2.089200 1.090803 2.217975 2.980327 2.907437 9 H 3.947933 2.907437 2.980327 2.217975 1.090803 10 H 4.788024 4.308029 3.927757 2.783813 2.118336 11 H 5.010496 4.469310 4.557834 3.510694 2.118836 12 H 1.088647 2.118336 2.783813 3.927757 4.308029 13 H 3.206544 2.128242 1.098694 2.187667 3.329959 14 H 2.618818 2.125107 1.095911 2.188011 3.330052 15 H 4.124724 3.330052 2.188011 1.095911 2.125107 16 H 4.518353 3.329959 2.187667 1.098694 2.128242 6 7 8 9 10 6 C 0.000000 7 H 5.010496 0.000000 8 H 3.947933 2.431151 0.000000 9 H 2.089200 4.409835 2.519744 0.000000 10 H 1.088647 5.444807 4.663297 3.073398 0.000000 11 H 1.086864 5.372034 4.409835 2.431151 1.849703 12 H 4.788024 1.849703 3.073398 4.663297 4.881673 13 H 4.518353 4.115361 2.543631 3.493375 4.854116 14 H 4.124724 3.702580 3.085995 3.907579 4.126672 15 H 2.618818 5.095001 3.907579 3.085995 2.428511 16 H 3.206544 5.400011 3.493375 2.543631 3.529067 11 12 13 14 15 11 H 0.000000 12 H 5.444807 0.000000 13 H 5.400011 3.529067 0.000000 14 H 5.095000 2.428511 1.753921 0.000000 15 H 3.702580 4.126672 2.874898 2.280315 0.000000 16 H 4.115361 4.854116 2.275475 2.874898 1.753921 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7077524 2.1391898 1.7448521 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7755144456 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758477. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.603081963 A.U. after 10 cycles Convg = 0.2886D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.45D+01 4.07D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 3.43D+00 4.12D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.88D-02 3.18D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.49D-05 8.03D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.57D-08 1.79D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.72D-12 4.81D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 6.22D-15 1.17D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 61.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118634 0.000265964 0.000092847 2 6 -0.000097124 -0.000212586 0.000182109 3 6 -0.000043405 -0.000073723 0.000008125 4 6 -0.000043405 -0.000073723 -0.000008125 5 6 -0.000097124 -0.000212586 -0.000182109 6 6 0.000118633 0.000265965 -0.000092847 7 1 0.000010320 0.000023218 0.000012412 8 1 -0.000076070 -0.000024621 0.000019892 9 1 -0.000076070 -0.000024621 -0.000019892 10 1 0.000095528 0.000031489 0.000004478 11 1 0.000010320 0.000023218 -0.000012412 12 1 0.000095528 0.000031489 -0.000004478 13 1 -0.000004882 -0.000006064 -0.000001789 14 1 -0.000003001 -0.000003677 -0.000000304 15 1 -0.000003001 -0.000003677 0.000000304 16 1 -0.000004882 -0.000006064 0.000001789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265965 RMS 0.000092740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30224 NET REACTION COORDINATE UP TO THIS POINT = 13.90064 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001272 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -234.543092 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05999 -13.90064 2 -0.05994 -13.59840 3 -0.05987 -13.29613 4 -0.05979 -12.99385 5 -0.05968 -12.69157 6 -0.05956 -12.38929 7 -0.05941 -12.08702 8 -0.05924 -11.78474 9 -0.05905 -11.48247 10 -0.05883 -11.18021 11 -0.05859 -10.87794 12 -0.05833 -10.57568 13 -0.05804 -10.27342 14 -0.05773 -9.97116 15 -0.05739 -9.66890 16 -0.05702 -9.36663 17 -0.05663 -9.06437 18 -0.05622 -8.76211 19 -0.05579 -8.45984 20 -0.05533 -8.15758 21 -0.05484 -7.85533 22 -0.05433 -7.55311 23 -0.05379 -7.25092 24 -0.05320 -6.94875 25 -0.05257 -6.64658 26 -0.05186 -6.34439 27 -0.05106 -6.04218 28 -0.05014 -5.73994 29 -0.04908 -5.43770 30 -0.04787 -5.13546 31 -0.04648 -4.83324 32 -0.04488 -4.53105 33 -0.04306 -4.22895 34 -0.04097 -3.92707 35 -0.03854 -3.62550 36 -0.03566 -3.32398 37 -0.03223 -3.02215 38 -0.02829 -2.72007 39 -0.02399 -2.41788 40 -0.01953 -2.11565 41 -0.01512 -1.81341 42 -0.01098 -1.51117 43 -0.00729 -1.20893 44 -0.00422 -0.90670 45 -0.00192 -0.60448 46 -0.00049 -0.30230 47 0.00000 0.00000 48 -0.00049 0.30220 49 -0.00192 0.60439 50 -0.00423 0.90661 51 -0.00730 1.20884 52 -0.01099 1.51108 53 -0.01513 1.81332 54 -0.01953 2.11556 55 -0.02400 2.41779 56 -0.02830 2.71998 57 -0.03223 3.02206 58 -0.03566 3.32388 59 -0.03854 3.62541 60 -0.04097 3.92697 61 -0.04307 4.22886 62 -0.04489 4.53096 63 -0.04648 4.83315 64 -0.04787 5.13537 65 -0.04908 5.43761 66 -0.05014 5.73985 67 -0.05106 6.04208 68 -0.05186 6.34430 69 -0.05257 6.64649 70 -0.05320 6.94866 71 -0.05379 7.25083 72 -0.05433 7.55302 73 -0.05484 7.85524 74 -0.05533 8.15749 75 -0.05579 8.45975 76 -0.05622 8.76202 77 -0.05663 9.06428 78 -0.05702 9.36654 79 -0.05739 9.66881 80 -0.05773 9.97107 81 -0.05804 10.27333 82 -0.05833 10.57559 83 -0.05859 10.87785 84 -0.05883 11.18012 85 -0.05905 11.48238 86 -0.05924 11.78465 87 -0.05941 12.08692 88 -0.05956 12.38920 89 -0.05968 12.69148 90 -0.05979 12.99376 91 -0.05987 13.29603 92 -0.05994 13.59830 93 -0.05999 13.90055 -------------------------------------------------------------------------- Total number of points: 92 Total number of gradient calculations: 93 Total number of Hessian calculations: 93 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.162515 -0.990865 2.226698 2 6 0 0.439528 -0.097105 1.441285 3 6 0 -0.244784 1.073905 0.786376 4 6 0 -0.244784 1.073905 -0.786376 5 6 0 0.439528 -0.097105 -1.441285 6 6 0 -0.162515 -0.990865 -2.226698 7 1 0 0.383298 -1.810857 2.686017 8 1 0 1.510531 -0.196562 1.259872 9 1 0 1.510531 -0.196562 -1.259872 10 1 0 -1.228544 -0.937212 -2.440837 11 1 0 0.383298 -1.810857 -2.686017 12 1 0 -1.228544 -0.937212 2.440837 13 1 0 0.232269 1.999158 1.137737 14 1 0 -1.281286 1.112938 1.140157 15 1 0 -1.281286 1.112938 -1.140158 16 1 0 0.232269 1.999158 -1.137737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333468 0.000000 3 C 2.518842 1.506138 0.000000 4 C 3.653581 2.608068 1.572752 0.000000 5 C 3.823004 2.882570 2.608068 1.506138 0.000000 6 C 4.453396 3.823004 3.653581 2.518842 1.333468 7 H 1.086864 2.118836 3.510694 4.557834 4.469310 8 H 2.089200 1.090803 2.217975 2.980327 2.907437 9 H 3.947933 2.907437 2.980327 2.217975 1.090803 10 H 4.788024 4.308029 3.927757 2.783813 2.118336 11 H 5.010496 4.469310 4.557834 3.510694 2.118836 12 H 1.088647 2.118336 2.783813 3.927757 4.308029 13 H 3.206544 2.128242 1.098694 2.187667 3.329959 14 H 2.618818 2.125107 1.095911 2.188011 3.330052 15 H 4.124724 3.330052 2.188011 1.095911 2.125107 16 H 4.518353 3.329959 2.187667 1.098694 2.128242 6 7 8 9 10 6 C 0.000000 7 H 5.010496 0.000000 8 H 3.947933 2.431151 0.000000 9 H 2.089200 4.409835 2.519744 0.000000 10 H 1.088647 5.444807 4.663297 3.073398 0.000000 11 H 1.086864 5.372034 4.409835 2.431151 1.849703 12 H 4.788024 1.849703 3.073398 4.663297 4.881673 13 H 4.518353 4.115361 2.543631 3.493375 4.854116 14 H 4.124724 3.702580 3.085995 3.907579 4.126672 15 H 2.618818 5.095001 3.907579 3.085995 2.428511 16 H 3.206544 5.400011 3.493375 2.543631 3.529067 11 12 13 14 15 11 H 0.000000 12 H 5.444807 0.000000 13 H 5.400011 3.529067 0.000000 14 H 5.095000 2.428511 1.753921 0.000000 15 H 3.702580 4.126672 2.874898 2.280315 0.000000 16 H 4.115361 4.854116 2.275475 2.874898 1.753921 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7077524 2.1391898 1.7448521 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18750 -10.18734 -10.18486 -10.18485 -10.17326 Alpha occ. eigenvalues -- -10.17326 -0.80500 -0.76317 -0.70748 -0.63089 Alpha occ. eigenvalues -- -0.56555 -0.53097 -0.47613 -0.44287 -0.43550 Alpha occ. eigenvalues -- -0.42196 -0.39559 -0.36968 -0.35216 -0.33748 Alpha occ. eigenvalues -- -0.32126 -0.24995 -0.24854 Alpha virt. eigenvalues -- 0.01750 0.03612 0.10124 0.10794 0.13191 Alpha virt. eigenvalues -- 0.13588 0.15357 0.15556 0.17482 0.18781 Alpha virt. eigenvalues -- 0.22236 0.23799 0.25754 0.26386 0.35380 Alpha virt. eigenvalues -- 0.36660 0.40721 0.46844 0.52291 0.52780 Alpha virt. eigenvalues -- 0.56226 0.58016 0.58464 0.59992 0.62962 Alpha virt. eigenvalues -- 0.63976 0.65643 0.66879 0.68536 0.70294 Alpha virt. eigenvalues -- 0.71611 0.75632 0.81004 0.84607 0.84999 Alpha virt. eigenvalues -- 0.86686 0.86972 0.87071 0.90673 0.92992 Alpha virt. eigenvalues -- 0.93369 0.95468 0.96755 0.98423 1.08815 Alpha virt. eigenvalues -- 1.16888 1.20820 1.26550 1.33128 1.37429 Alpha virt. eigenvalues -- 1.40143 1.49259 1.51455 1.61286 1.65438 Alpha virt. eigenvalues -- 1.65546 1.70151 1.78107 1.81033 1.89455 Alpha virt. eigenvalues -- 1.92978 1.95867 1.97978 2.04757 2.05687 Alpha virt. eigenvalues -- 2.11491 2.15568 2.19273 2.23684 2.23690 Alpha virt. eigenvalues -- 2.31006 2.42653 2.45564 2.45658 2.48562 Alpha virt. eigenvalues -- 2.60140 2.63713 2.74179 2.82670 2.83715 Alpha virt. eigenvalues -- 2.91654 4.07512 4.14930 4.17567 4.36007 Alpha virt. eigenvalues -- 4.38718 4.57086 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.004451 0.689055 -0.034330 -0.000317 0.000652 -0.000455 2 C 0.689055 4.740156 0.409591 -0.046479 -0.000282 0.000652 3 C -0.034330 0.409591 5.071228 0.311831 -0.046479 -0.000317 4 C -0.000317 -0.046479 0.311831 5.071228 0.409591 -0.034330 5 C 0.000652 -0.000282 -0.046479 0.409591 4.740156 0.689055 6 C -0.000455 0.000652 -0.000317 -0.034330 0.689055 5.004451 7 H 0.364593 -0.024482 0.005162 -0.000154 0.000008 0.000016 8 H -0.047251 0.367326 -0.057208 -0.001897 0.001652 0.000312 9 H 0.000312 0.001652 -0.001897 -0.057208 0.367326 -0.047251 10 H 0.000003 0.000043 0.000140 -0.012562 -0.035520 0.368506 11 H 0.000016 0.000008 -0.000154 0.005162 -0.024482 0.364593 12 H 0.368506 -0.035520 -0.012562 0.000140 0.000043 0.000003 13 H 0.001256 -0.034407 0.363416 -0.037098 0.001891 -0.000102 14 H -0.007921 -0.038528 0.371135 -0.031911 0.002476 0.000229 15 H 0.000229 0.002476 -0.031911 0.371135 -0.038528 -0.007921 16 H -0.000102 0.001891 -0.037098 0.363416 -0.034407 0.001256 7 8 9 10 11 12 1 C 0.364593 -0.047251 0.000312 0.000003 0.000016 0.368506 2 C -0.024482 0.367326 0.001652 0.000043 0.000008 -0.035520 3 C 0.005162 -0.057208 -0.001897 0.000140 -0.000154 -0.012562 4 C -0.000154 -0.001897 -0.057208 -0.012562 0.005162 0.000140 5 C 0.000008 0.001652 0.367326 -0.035520 -0.024482 0.000043 6 C 0.000016 0.000312 -0.047251 0.368506 0.364593 0.000003 7 H 0.570619 -0.008223 -0.000010 0.000000 0.000000 -0.044020 8 H -0.008223 0.612060 0.000127 -0.000002 -0.000010 0.006188 9 H -0.000010 0.000127 0.612060 0.006188 -0.008223 -0.000002 10 H 0.000000 -0.000002 0.006188 0.576474 -0.044020 -0.000003 11 H 0.000000 -0.000010 -0.008223 -0.044020 0.570619 0.000000 12 H -0.044020 0.006188 -0.000002 -0.000003 0.000000 0.576474 13 H -0.000233 -0.002248 0.000284 -0.000004 0.000004 0.000169 14 H 0.000063 0.005470 -0.000153 -0.000048 0.000002 0.007723 15 H 0.000002 -0.000153 0.005470 0.007723 0.000063 -0.000048 16 H 0.000004 0.000284 -0.002248 0.000169 -0.000233 -0.000004 13 14 15 16 1 C 0.001256 -0.007921 0.000229 -0.000102 2 C -0.034407 -0.038528 0.002476 0.001891 3 C 0.363416 0.371135 -0.031911 -0.037098 4 C -0.037098 -0.031911 0.371135 0.363416 5 C 0.001891 0.002476 -0.038528 -0.034407 6 C -0.000102 0.000229 -0.007921 0.001256 7 H -0.000233 0.000063 0.000002 0.000004 8 H -0.002248 0.005470 -0.000153 0.000284 9 H 0.000284 -0.000153 0.005470 -0.002248 10 H -0.000004 -0.000048 0.007723 0.000169 11 H 0.000004 0.000002 0.000063 -0.000233 12 H 0.000169 0.007723 -0.000048 -0.000004 13 H 0.604717 -0.036306 0.004206 -0.009958 14 H -0.036306 0.589955 -0.011233 0.004206 15 H 0.004206 -0.011233 0.589955 -0.036306 16 H -0.009958 0.004206 -0.036306 0.604717 Mulliken atomic charges: 1 1 C -0.338697 2 C -0.033152 3 C -0.310550 4 C -0.310550 5 C -0.033152 6 C -0.338697 7 H 0.136655 8 H 0.123573 9 H 0.123573 10 H 0.132914 11 H 0.136655 12 H 0.132914 13 H 0.144413 14 H 0.144844 15 H 0.144844 16 H 0.144413 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.069128 2 C 0.090421 3 C -0.021293 4 C -0.021293 5 C 0.090421 6 C -0.069128 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.092560 2 C 0.053110 3 C 0.123370 4 C 0.123370 5 C 0.053110 6 C -0.092560 7 H 0.016847 8 H -0.007139 9 H -0.007139 10 H 0.016957 11 H 0.016847 12 H 0.016957 13 H -0.061740 14 H -0.048845 15 H -0.048845 16 H -0.061740 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.058756 2 C 0.045971 3 C 0.012785 4 C 0.012785 5 C 0.045971 6 C -0.058756 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 748.0004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0812 Y= 0.4239 Z= 0.0000 Tot= 0.4316 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8649 YY= -37.5481 ZZ= -40.3673 XY= -0.3655 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0618 YY= 0.3787 ZZ= -2.4405 XY= -0.3655 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5731 YYY= 1.0204 ZZZ= 0.0000 XYY= 2.1959 XXY= -0.6445 XXZ= 0.0000 XZZ= -2.4888 YZZ= -6.7753 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -99.1008 YYYY= -252.8663 ZZZZ= -709.0207 XXXY= 7.2303 XXXZ= 0.0000 YYYX= 7.3020 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.8022 XXZZ= -122.6862 YYZZ= -141.5223 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8901 N-N= 2.167755144456D+02 E-N=-9.755918655204D+02 KE= 2.322101818371D+02 Exact polarizability: 56.210 2.002 63.942 0.000 0.000 63.873 Approx polarizability: 83.896 10.587 92.973 0.000 0.000 79.920 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118634 0.000265964 0.000092847 2 6 -0.000097124 -0.000212586 0.000182109 3 6 -0.000043405 -0.000073723 0.000008125 4 6 -0.000043405 -0.000073723 -0.000008125 5 6 -0.000097124 -0.000212586 -0.000182109 6 6 0.000118633 0.000265965 -0.000092847 7 1 0.000010320 0.000023218 0.000012412 8 1 -0.000076070 -0.000024621 0.000019892 9 1 -0.000076070 -0.000024621 -0.000019892 10 1 0.000095528 0.000031489 0.000004478 11 1 0.000010320 0.000023218 -0.000012412 12 1 0.000095528 0.000031489 -0.000004478 13 1 -0.000004882 -0.000006064 -0.000001789 14 1 -0.000003001 -0.000003677 -0.000000304 15 1 -0.000003001 -0.000003677 0.000000304 16 1 -0.000004882 -0.000006064 0.000001789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265965 RMS 0.000092740 This type of calculation cannot be archived. Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 7 hours 35 minutes 26.9 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 16:13:08 2012.