Entering Link 1 = C:\G09W\l1.exe PID= 1520. 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. 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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: EM64W-G09RevC.01 23-Sep-2011 14-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mh2710\Desktop\computatuonal module 3\cyclohexene-transiti on-irc.chk --------------------------------------------------- # irc=(maxpoints=100,calcall) am1 geom=connectivity --------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=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=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=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; -------------------------- cyclohexene-transition-irc -------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.45601 -0.69146 -0.25208 C 1.45601 0.69146 -0.25208 H 2.0008 -1.24142 0.52973 H 1.30073 -1.24143 -1.19156 H 1.30073 1.24143 -1.19156 H 2.0008 1.24142 0.52973 C -1.25509 -0.69874 -0.28665 C -0.38372 -1.41426 0.51228 H -1.84309 -1.22268 -1.05723 H -0.27224 -2.4982 0.37023 H -0.08939 -1.04733 1.50748 C -1.25509 0.69874 -0.28665 C -0.38372 1.41426 0.51228 H -1.84309 1.22268 -1.05723 H -0.27224 2.4982 0.37023 H -0.08939 1.04733 1.50748 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 1.456006 -0.691457 -0.252079 2 6 0 1.456006 0.691457 -0.252079 3 1 0 2.000799 -1.241417 0.529729 4 1 0 1.300726 -1.241426 -1.191559 5 1 0 1.300726 1.241425 -1.191560 6 1 0 2.000799 1.241417 0.529729 7 6 0 -1.255088 -0.698739 -0.286647 8 6 0 -0.383720 -1.414257 0.512284 9 1 0 -1.843091 -1.222683 -1.057226 10 1 0 -0.272237 -2.498205 0.370228 11 1 0 -0.089389 -1.047334 1.507484 12 6 0 -1.255088 0.698739 -0.286647 13 6 0 -0.383720 1.414257 0.512284 14 1 0 -1.843090 1.222683 -1.057226 15 1 0 -0.272237 2.498205 0.370229 16 1 0 -0.089389 1.047334 1.507484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382914 0.000000 3 H 1.100218 2.155000 0.000000 4 H 1.099636 2.154709 1.858208 0.000000 5 H 2.154709 1.099636 3.101200 2.482851 0.000000 6 H 2.155000 1.100218 2.482834 3.101200 1.858208 7 C 2.711324 3.046944 3.400260 2.765061 3.333960 8 C 2.119265 2.898771 2.390839 2.402147 3.576743 9 H 3.437223 3.898234 4.158638 3.146742 3.996681 10 H 2.576515 3.680765 2.602240 2.548115 4.347209 11 H 2.368746 2.916797 2.315720 3.042191 3.802062 12 C 3.046944 2.711324 3.877045 3.333960 2.765061 13 C 2.898771 2.119265 3.569151 3.576743 2.402148 14 H 3.898235 3.437223 4.833808 3.996681 3.146741 15 H 3.680765 2.576515 4.379144 4.347210 2.548115 16 H 2.916796 2.368746 3.250119 3.802062 3.042191 6 7 8 9 10 6 H 0.000000 7 C 3.877045 0.000000 8 C 3.569152 1.381861 0.000000 9 H 4.833808 1.101842 2.151703 0.000000 10 H 4.379145 2.153035 1.098886 2.476321 0.000000 11 H 3.250119 2.167782 1.100766 3.111905 1.852514 12 C 3.400260 1.397478 2.421224 2.152069 3.408509 13 C 2.390839 2.421224 2.828514 3.398025 3.916627 14 H 4.158637 2.152069 3.398025 2.445366 4.283715 15 H 2.602239 3.408509 3.916627 4.283715 4.996410 16 H 2.315721 2.761617 2.671420 3.847880 3.727952 11 12 13 14 15 11 H 0.000000 12 C 2.761617 0.000000 13 C 2.671420 1.381861 0.000000 14 H 3.847880 1.101842 2.151703 0.000000 15 H 3.727952 2.153035 1.098886 2.476321 0.000000 16 H 2.094668 2.167782 1.100766 3.111905 1.852514 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): 4.3764082 3.8583163 2.4541244 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1994573459 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654644889 A.U. after 13 cycles Convg = 0.4168D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.31D-09 Max=1.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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 -- -1.36475 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212139 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.212139 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.895379 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.891996 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891996 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895379 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.165122 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169138 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878540 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897616 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.890071 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165122 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.169138 0.000000 0.000000 0.000000 14 H 0.000000 0.878540 0.000000 0.000000 15 H 0.000000 0.000000 0.897616 0.000000 16 H 0.000000 0.000000 0.000000 0.890071 Mulliken atomic charges: 1 1 C -0.212139 2 C -0.212139 3 H 0.104621 4 H 0.108004 5 H 0.108004 6 H 0.104621 7 C -0.165122 8 C -0.169138 9 H 0.121460 10 H 0.102384 11 H 0.109929 12 C -0.165122 13 C -0.169138 14 H 0.121460 15 H 0.102384 16 H 0.109929 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000487 2 C 0.000487 7 C -0.043662 8 C 0.043175 12 C -0.043662 13 C 0.043175 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.129076 2 C -0.129076 3 H 0.064624 4 H 0.052432 5 H 0.052432 6 H 0.064624 7 C -0.168940 8 C -0.032819 9 H 0.101528 10 H 0.067333 11 H 0.044898 12 C -0.168940 13 C -0.032819 14 H 0.101528 15 H 0.067333 16 H 0.044898 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012019 2 C -0.012019 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.067412 8 C 0.079412 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.067412 13 C 0.079412 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.421994573459D+02 E-N=-2.403665980383D+02 KE=-2.140086922186D+01 Exact polarizability: 66.763 0.000 74.362 8.393 0.000 41.026 Approx polarizability: 55.348 0.000 63.271 7.301 0.000 28.362 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 -0.000000002 0.000000083 -0.000000005 2 6 0.000000001 -0.000000085 0.000000004 3 1 -0.000000039 0.000000035 -0.000000044 4 1 0.000000010 0.000000037 0.000000057 5 1 0.000000009 -0.000000036 0.000000055 6 1 -0.000000036 -0.000000035 -0.000000044 7 6 0.000000067 0.000000038 0.000000046 8 6 -0.000000050 0.000000058 -0.000000049 9 1 0.000000037 0.000000034 0.000000048 10 1 -0.000000009 0.000000066 0.000000006 11 1 -0.000000016 -0.000000017 -0.000000063 12 6 0.000000069 -0.000000043 0.000000045 13 6 -0.000000051 -0.000000051 -0.000000051 14 1 0.000000037 -0.000000033 0.000000049 15 1 -0.000000010 -0.000000068 0.000000006 16 1 -0.000000015 0.000000017 -0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000085 RMS 0.000000044 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 0.2495 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.497884 -0.684563 -0.254427 2 6 0 1.497884 0.684562 -0.254427 3 1 0 2.015993 -1.244743 0.538369 4 1 0 1.315547 -1.244629 -1.183192 5 1 0 1.315547 1.244629 -1.183192 6 1 0 2.015993 1.244743 0.538368 7 6 0 -1.226884 -0.703688 -0.280654 8 6 0 -0.373675 -1.418863 0.520407 9 1 0 -1.810447 -1.220003 -1.060075 10 1 0 -0.249757 -2.500938 0.376707 11 1 0 -0.048818 -1.043186 1.502913 12 6 0 -1.226884 0.703688 -0.280654 13 6 0 -0.373674 1.418863 0.520407 14 1 0 -1.810446 1.220004 -1.060075 15 1 0 -0.249757 2.500938 0.376707 16 1 0 -0.048817 1.043186 1.502913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369125 0.000000 3 H 1.100347 2.149228 0.000000 4 H 1.099784 2.148867 1.858601 0.000000 5 H 2.148867 1.099784 3.106665 2.489258 0.000000 6 H 2.149228 1.100347 2.489486 3.106665 1.858601 7 C 2.724961 3.058151 3.388184 2.751571 3.327832 8 C 2.154599 2.920188 2.396070 2.405426 3.584677 9 H 3.446856 3.901473 4.146960 3.128514 3.982638 10 H 2.598422 3.687817 2.595724 2.542002 4.348877 11 H 2.368363 2.909579 2.287884 3.019475 3.782955 12 C 3.058151 2.724961 3.870844 3.327832 2.751571 13 C 2.920188 2.154599 3.578496 3.584677 2.405426 14 H 3.901473 3.446856 4.824069 3.982638 3.128514 15 H 3.687817 2.598422 4.380626 4.348877 2.542002 16 H 2.909578 2.368363 3.229305 3.782955 3.019475 6 7 8 9 10 6 H 0.000000 7 C 3.870844 0.000000 8 C 3.578496 1.371547 0.000000 9 H 4.824069 1.102100 2.145176 0.000000 10 H 4.380626 2.148722 1.098586 2.478082 0.000000 11 H 3.229305 2.164304 1.100902 3.115046 1.853040 12 C 3.388184 1.407376 2.423817 2.156068 3.414166 13 C 2.396070 2.423817 2.837727 3.394975 3.924391 14 H 4.146960 2.156068 3.394975 2.440007 4.283165 15 H 2.595724 3.414166 3.924391 4.283165 5.001876 16 H 2.287885 2.760529 2.670681 3.846332 3.724182 11 12 13 14 15 11 H 0.000000 12 C 2.760529 0.000000 13 C 2.670682 1.371547 0.000000 14 H 3.846332 1.102100 2.145176 0.000000 15 H 3.724182 2.148722 1.098586 2.478082 0.000000 16 H 2.086372 2.164304 1.100902 3.115046 1.853040 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3623155 3.8229441 2.4375263 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0958804357 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.110703178983 A.U. after 12 cycles Convg = 0.3536D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.59D-01 Max=3.93D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.69D-02 Max=2.58D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.64D-03 Max=3.38D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.66D-04 Max=7.92D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.32D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.55D-05 Max=8.30D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.96D-06 Max=9.03D-06 LinEq1: Iter= 7 NonCon= 51 RMS=1.97D-07 Max=1.22D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.81D-08 Max=1.95D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.16D-09 Max=1.35D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 59.23 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 0.010508707 0.002887490 -0.004197580 2 6 0.010508710 -0.002887495 -0.004197572 3 1 -0.000642748 -0.000031280 0.000062922 4 1 -0.000550741 -0.000021235 0.000422368 5 1 -0.000550742 0.000021237 0.000422366 6 1 -0.000642746 0.000031281 0.000062923 7 6 0.000560053 -0.002703724 0.000891334 8 6 -0.010464146 -0.003563346 0.003651363 9 1 0.000319962 0.000177721 -0.000313033 10 1 -0.000347863 -0.000172459 0.000214887 11 1 0.000616773 0.000078874 -0.000732265 12 6 0.000560056 0.002703718 0.000891334 13 6 -0.010464145 0.003563355 0.003651362 14 1 0.000319961 -0.000177720 -0.000313032 15 1 -0.000347865 0.000172457 0.000214888 16 1 0.000616774 -0.000078874 -0.000732265 ------------------------------------------------------------------- Cartesian Forces: Max 0.010508710 RMS 0.003431403 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 0.24942 # 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 1.514004 -0.679244 -0.260833 2 6 0 1.514004 0.679244 -0.260833 3 1 0 2.006909 -1.247432 0.541879 4 1 0 1.305447 -1.247168 -1.178962 5 1 0 1.305447 1.247168 -1.178963 6 1 0 2.006909 1.247432 0.541878 7 6 0 -1.225827 -0.708030 -0.279063 8 6 0 -0.390091 -1.424301 0.525463 9 1 0 -1.805370 -1.217321 -1.066242 10 1 0 -0.256967 -2.504830 0.380810 11 1 0 -0.036553 -1.040373 1.494371 12 6 0 -1.225827 0.708030 -0.279063 13 6 0 -0.390091 1.424301 0.525463 14 1 0 -1.805370 1.217322 -1.066242 15 1 0 -0.256966 2.504830 0.380810 16 1 0 -0.036553 1.040372 1.494371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358488 0.000000 3 H 1.100063 2.144617 0.000000 4 H 1.099544 2.144183 1.858317 0.000000 5 H 2.144183 1.099544 3.110687 2.494336 0.000000 6 H 2.144617 1.100063 2.494865 3.110687 1.858317 7 C 2.740043 3.071080 3.378680 2.740043 3.322644 8 C 2.190651 2.944273 2.403572 2.410662 3.593976 9 H 3.457811 3.906903 4.137684 3.113001 3.970339 10 H 2.623129 3.699510 2.594634 2.540814 4.353334 11 H 2.369679 2.905520 2.264034 2.998405 3.765702 12 C 3.071081 2.740043 3.866310 3.322644 2.740042 13 C 2.944273 2.190651 3.589434 3.593976 2.410662 14 H 3.906903 3.457811 4.816070 3.970340 3.113001 15 H 3.699509 2.623129 4.385265 4.353334 2.540815 16 H 2.905520 2.369679 3.212013 3.765702 2.998406 6 7 8 9 10 6 H 0.000000 7 C 3.866311 0.000000 8 C 3.589434 1.363364 0.000000 9 H 4.816070 1.102225 2.139949 0.000000 10 H 4.385265 2.145370 1.098266 2.479756 0.000000 11 H 3.212013 2.160993 1.100533 3.117172 1.852899 12 C 3.378680 1.416060 2.427458 2.159282 3.420028 13 C 2.403572 2.427458 2.848602 3.393333 3.934046 14 H 4.137684 2.159282 3.393333 2.434643 4.283215 15 H 2.594633 3.420028 3.934046 4.283215 5.009660 16 H 2.264034 2.759774 2.671776 3.844819 3.722507 11 12 13 14 15 11 H 0.000000 12 C 2.759774 0.000000 13 C 2.671776 1.363364 0.000000 14 H 3.844819 1.102225 2.139949 0.000000 15 H 3.722507 2.145370 1.098266 2.479756 0.000000 16 H 2.080745 2.160993 1.100533 3.117172 1.852899 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3435645 3.7829235 2.4180767 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9500054652 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.108373051832 A.U. after 12 cycles Convg = 0.2384D-08 -V/T = 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.90D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.51D-02 Max=2.73D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.69D-03 Max=3.66D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.88D-04 Max=8.06D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.23D-04 Max=9.30D-04 LinEq1: Iter= 5 NonCon= 51 RMS=1.12D-05 Max=8.23D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.56D-06 Max=9.13D-06 LinEq1: Iter= 7 NonCon= 49 RMS=1.74D-07 Max=1.05D-06 LinEq1: Iter= 8 NonCon= 7 RMS=2.51D-08 Max=1.74D-07 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=1.12D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 57.50 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 0.016616689 0.003985967 -0.006611262 2 6 0.016616691 -0.003985970 -0.006611262 3 1 -0.000736832 -0.000118955 0.000127042 4 1 -0.000729395 -0.000094896 0.000481604 5 1 -0.000729394 0.000094896 0.000481604 6 1 -0.000736833 0.000118955 0.000127043 7 6 0.000567697 -0.003600612 0.001173710 8 6 -0.016277825 -0.005894331 0.005810166 9 1 0.000427805 0.000256178 -0.000492718 10 1 -0.000743656 -0.000370402 0.000420402 11 1 0.000875515 0.000107009 -0.000908945 12 6 0.000567698 0.003600611 0.001173711 13 6 -0.016277825 0.005894334 0.005810168 14 1 0.000427805 -0.000256178 -0.000492718 15 1 -0.000743656 0.000370402 0.000420401 16 1 0.000875514 -0.000107009 -0.000908945 ------------------------------------------------------------------- Cartesian Forces: Max 0.016616691 RMS 0.005354721 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 0.49875 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530611 -0.675126 -0.267404 2 6 0 1.530611 0.675126 -0.267404 3 1 0 2.000262 -1.249796 0.544246 4 1 0 1.297369 -1.249353 -1.175362 5 1 0 1.297369 1.249353 -1.175362 6 1 0 2.000262 1.249796 0.544246 7 6 0 -1.225280 -0.711616 -0.277875 8 6 0 -0.406397 -1.430236 0.531056 9 1 0 -1.800899 -1.214561 -1.072178 10 1 0 -0.267155 -2.509702 0.386255 11 1 0 -0.026205 -1.038719 1.486382 12 6 0 -1.225280 0.711616 -0.277875 13 6 0 -0.406396 1.430236 0.531056 14 1 0 -1.800899 1.214561 -1.072178 15 1 0 -0.267155 2.509702 0.386256 16 1 0 -0.026204 1.038719 1.486382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350252 0.000000 3 H 1.099815 2.141185 0.000000 4 H 1.099330 2.140656 1.857716 0.000000 5 H 2.140656 1.099330 3.113977 2.498706 0.000000 6 H 2.141185 1.099815 2.499592 3.113977 1.857716 7 C 2.756152 3.085141 3.371889 2.731008 3.318832 8 C 2.227044 2.970200 2.413449 2.418140 3.604841 9 H 3.469526 3.913763 4.130726 3.100182 3.959897 10 H 2.650453 3.715153 2.598750 2.544575 4.360835 11 H 2.373107 2.904600 2.244713 2.980117 3.751267 12 C 3.085141 2.756152 3.863565 3.318832 2.731008 13 C 2.970199 2.227044 3.602048 3.604841 2.418140 14 H 3.913763 3.469526 4.809855 3.959898 3.100181 15 H 3.715153 2.650453 4.393172 4.360835 2.544576 16 H 2.904600 2.373107 3.198669 3.751267 2.980117 6 7 8 9 10 6 H 0.000000 7 C 3.863565 0.000000 8 C 3.602048 1.356965 0.000000 9 H 4.809855 1.102365 2.135770 0.000000 10 H 4.393172 2.142938 1.097999 2.481288 0.000000 11 H 3.198669 2.158096 1.100218 3.118765 1.852600 12 C 3.371889 1.423233 2.431557 2.161577 3.425779 13 C 2.413449 2.431557 2.860473 3.392632 3.945056 14 H 4.130725 2.161577 3.392632 2.429122 4.283636 15 H 2.598750 3.425779 3.945056 4.283636 5.019404 16 H 2.244713 2.759358 2.674497 3.843572 3.722852 11 12 13 14 15 11 H 0.000000 12 C 2.759358 0.000000 13 C 2.674497 1.356965 0.000000 14 H 3.843572 1.102365 2.135770 0.000000 15 H 3.722852 2.142938 1.097999 2.481288 0.000000 16 H 2.077437 2.158096 1.100218 3.118765 1.852600 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3218534 3.7393374 2.3966793 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7682128562 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.105387046792 A.U. after 11 cycles Convg = 0.9180D-08 -V/T = 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.48D-01 Max=3.85D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.31D-02 Max=2.82D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.62D-03 Max=3.85D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.60D-04 Max=7.68D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.12D-04 Max=7.71D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.40D-06 Max=5.56D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.16D-06 Max=9.02D-06 LinEq1: Iter= 7 NonCon= 37 RMS=1.45D-07 Max=7.38D-07 LinEq1: Iter= 8 NonCon= 3 RMS=2.14D-08 Max=1.48D-07 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=1.06D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 55.86 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 0.019251001 0.003394291 -0.007618479 2 6 0.019251003 -0.003394294 -0.007618479 3 1 -0.000528449 -0.000133603 0.000060603 4 1 -0.000605697 -0.000102456 0.000420758 5 1 -0.000605696 0.000102457 0.000420758 6 1 -0.000528449 0.000133603 0.000060604 7 6 0.000158846 -0.003357549 0.000963750 8 6 -0.018317070 -0.007117524 0.006977173 9 1 0.000405469 0.000283905 -0.000531724 10 1 -0.001161455 -0.000527375 0.000613121 11 1 0.000797353 0.000018325 -0.000885204 12 6 0.000158847 0.003357548 0.000963750 13 6 -0.018317071 0.007117528 0.006977175 14 1 0.000405469 -0.000283905 -0.000531723 15 1 -0.001161455 0.000527375 0.000613121 16 1 0.000797353 -0.000018325 -0.000885204 ------------------------------------------------------------------- Cartesian Forces: Max 0.019251003 RMS 0.006096623 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 0.74809 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.547577 -0.672143 -0.274078 2 6 0 1.547577 0.672142 -0.274078 3 1 0 1.996752 -1.251808 0.545241 4 1 0 1.291902 -1.251159 -1.172663 5 1 0 1.291902 1.251158 -1.172663 6 1 0 1.996752 1.251808 0.545241 7 6 0 -1.225205 -0.714482 -0.277044 8 6 0 -0.422503 -1.436538 0.537055 9 1 0 -1.797226 -1.211788 -1.077694 10 1 0 -0.280955 -2.515617 0.393251 11 1 0 -0.018231 -1.038458 1.479360 12 6 0 -1.225205 0.714482 -0.277044 13 6 0 -0.422502 1.436538 0.537055 14 1 0 -1.797226 1.211788 -1.077694 15 1 0 -0.280955 2.515617 0.393251 16 1 0 -0.018230 1.038457 1.479360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344285 0.000000 3 H 1.099570 2.138838 0.000000 4 H 1.099129 2.138203 1.856881 0.000000 5 H 2.138203 1.099129 3.116545 2.502317 0.000000 6 H 2.138838 1.099570 2.503616 3.116545 1.856881 7 C 2.773107 3.100170 3.368365 2.725066 3.316882 8 C 2.263504 2.997613 2.426311 2.428309 3.617462 9 H 3.482057 3.922078 4.126716 3.090838 3.951940 10 H 2.680906 3.735059 2.609265 2.554373 4.372021 11 H 2.379177 2.907310 2.231199 2.965622 3.740590 12 C 3.100170 2.773107 3.863089 3.316882 2.725066 13 C 2.997613 2.263504 3.616637 3.617462 2.428309 14 H 3.922078 3.482057 4.805985 3.951941 3.090838 15 H 3.735059 2.680906 4.405059 4.372021 2.554373 16 H 2.907310 2.379177 3.190305 3.740590 2.965622 6 7 8 9 10 6 H 0.000000 7 C 3.863089 0.000000 8 C 3.616638 1.352203 0.000000 9 H 4.805984 1.102525 2.132555 0.000000 10 H 4.405059 2.141259 1.097782 2.482484 0.000000 11 H 3.190306 2.155621 1.099928 3.119838 1.852203 12 C 3.368364 1.428964 2.435976 2.163045 3.431391 13 C 2.426311 2.435976 2.873077 3.392773 3.957303 14 H 4.126716 2.163045 3.392773 2.423576 4.284425 15 H 2.609265 3.431391 3.957303 4.284425 5.031234 16 H 2.231199 2.759445 2.678989 3.842779 3.725601 11 12 13 14 15 11 H 0.000000 12 C 2.759445 0.000000 13 C 2.678989 1.352203 0.000000 14 H 3.842779 1.102525 2.132555 0.000000 15 H 3.725601 2.141259 1.097782 2.482484 0.000000 16 H 2.076915 2.155621 1.099928 3.119838 1.852203 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2976765 3.6925555 2.3735604 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5504842946 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.102233947158 A.U. after 11 cycles Convg = 0.7450D-08 -V/T = 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.43D-01 Max=3.80D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.14D-02 Max=2.88D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.49D-03 Max=3.86D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.12D-04 Max=7.12D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.01D-04 Max=6.28D-04 LinEq1: Iter= 5 NonCon= 51 RMS=8.57D-06 Max=4.58D-05 LinEq1: Iter= 6 NonCon= 51 RMS=9.56D-07 Max=4.81D-06 LinEq1: Iter= 7 NonCon= 27 RMS=1.08D-07 Max=8.35D-07 LinEq1: Iter= 8 NonCon= 3 RMS=1.55D-08 Max=1.01D-07 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=1.27D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.48 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 0.019520267 0.002373844 -0.007676762 2 6 0.019520269 -0.002373848 -0.007676763 3 1 -0.000192427 -0.000120072 -0.000049487 4 1 -0.000342301 -0.000084099 0.000299179 5 1 -0.000342301 0.000084099 0.000299179 6 1 -0.000192428 0.000120072 -0.000049487 7 6 -0.000277564 -0.002662297 0.000657622 8 6 -0.018079334 -0.007370619 0.007237588 9 1 0.000319520 0.000277296 -0.000486223 10 1 -0.001519797 -0.000625056 0.000760765 11 1 0.000571635 -0.000108422 -0.000742682 12 6 -0.000277563 0.002662296 0.000657623 13 6 -0.018079334 0.007370623 0.007237589 14 1 0.000319520 -0.000277296 -0.000486223 15 1 -0.001519798 0.000625056 0.000760765 16 1 0.000571635 0.000108423 -0.000742682 ------------------------------------------------------------------- Cartesian Forces: Max 0.019520269 RMS 0.006095181 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= -0.0027856755 Current lowest Hessian eigenvalue = 0.0001581074 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 = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 0.99742 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.564735 -0.670060 -0.280776 2 6 0 1.564735 0.670060 -0.280776 3 1 0 1.996635 -1.253485 0.544826 4 1 0 1.289311 -1.252603 -1.170983 5 1 0 1.289311 1.252603 -1.170983 6 1 0 1.996635 1.253485 0.544826 7 6 0 -1.225513 -0.716722 -0.276475 8 6 0 -0.438343 -1.443003 0.543265 9 1 0 -1.794450 -1.209056 -1.082623 10 1 0 -0.298581 -2.522460 0.401795 11 1 0 -0.012692 -1.039643 1.473520 12 6 0 -1.225513 0.716722 -0.276475 13 6 0 -0.438343 1.443003 0.543265 14 1 0 -1.794450 1.209056 -1.082623 15 1 0 -0.298580 2.522460 0.401795 16 1 0 -0.012692 1.039643 1.473520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340120 0.000000 3 H 1.099337 2.137331 0.000000 4 H 1.098946 2.136577 1.855885 0.000000 5 H 2.136577 1.098946 3.118459 2.505206 0.000000 6 H 2.137331 1.099337 2.506971 3.118459 1.855885 7 C 2.790641 3.115873 3.368218 2.722435 3.317035 8 C 2.299740 3.025954 2.442343 2.441247 3.631766 9 H 3.495368 3.931686 4.125881 3.085334 3.946790 10 H 2.714633 3.758993 2.626551 2.570519 4.387041 11 H 2.387974 2.913575 2.223870 2.955328 3.734033 12 C 3.115873 2.790641 3.865034 3.317036 2.722435 13 C 3.025954 2.299740 3.633204 3.631766 2.441247 14 H 3.931686 3.495368 4.804688 3.946791 3.085334 15 H 3.758993 2.714633 4.421112 4.387041 2.570519 16 H 2.913574 2.387974 3.187210 3.734033 2.955328 6 7 8 9 10 6 H 0.000000 7 C 3.865034 0.000000 8 C 3.633204 1.348738 0.000000 9 H 4.804688 1.102704 2.130086 0.000000 10 H 4.421113 2.140081 1.097622 2.483173 0.000000 11 H 3.187210 2.153532 1.099661 3.120454 1.851776 12 C 3.368218 1.433443 2.440496 2.163835 3.436794 13 C 2.442343 2.440496 2.886006 3.393517 3.970446 14 H 4.125880 2.163835 3.393517 2.418113 4.285479 15 H 2.626551 3.436794 3.970446 4.285479 5.044920 16 H 2.223870 2.760116 2.685160 3.842548 3.730805 11 12 13 14 15 11 H 0.000000 12 C 2.760116 0.000000 13 C 2.685160 1.348738 0.000000 14 H 3.842548 1.102704 2.130086 0.000000 15 H 3.730805 2.140081 1.097622 2.483173 0.000000 16 H 2.079286 2.153532 1.099661 3.120454 1.851776 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2720456 3.6433898 2.3491948 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3026472962 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.991889013655E-01 A.U. after 11 cycles Convg = 0.5108D-08 -V/T = 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.39D-01 Max=3.76D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.99D-02 Max=2.93D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.34D-03 Max=3.78D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.59D-04 Max=6.56D-03 LinEq1: Iter= 4 NonCon= 51 RMS=9.16D-05 Max=4.92D-04 LinEq1: Iter= 5 NonCon= 51 RMS=7.90D-06 Max=4.32D-05 LinEq1: Iter= 6 NonCon= 51 RMS=8.91D-07 Max=4.24D-06 LinEq1: Iter= 7 NonCon= 21 RMS=1.02D-07 Max=5.16D-07 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=5.25D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.47D-09 Max=7.15D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 53.36 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 0.018417996 0.001498716 -0.007181159 2 6 0.018417998 -0.001498719 -0.007181160 3 1 0.000137797 -0.000097191 -0.000152328 4 1 -0.000062352 -0.000059539 0.000168448 5 1 -0.000062351 0.000059539 0.000168448 6 1 0.000137797 0.000097191 -0.000152328 7 6 -0.000586881 -0.001937990 0.000421756 8 6 -0.016681261 -0.006959097 0.006858815 9 1 0.000212921 0.000251085 -0.000398261 10 1 -0.001768260 -0.000655609 0.000846908 11 1 0.000330039 -0.000223505 -0.000564179 12 6 -0.000586881 0.001937989 0.000421757 13 6 -0.016681262 0.006959100 0.006858816 14 1 0.000212921 -0.000251085 -0.000398261 15 1 -0.001768260 0.000655610 0.000846908 16 1 0.000330039 0.000223505 -0.000564179 ------------------------------------------------------------------- Cartesian Forces: Max 0.018417998 RMS 0.005686820 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 = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 1.24677 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.581946 -0.668624 -0.287423 2 6 0 1.581947 0.668624 -0.287424 3 1 0 1.999835 -1.254855 0.543103 4 1 0 1.289577 -1.253725 -1.170322 5 1 0 1.289577 1.253725 -1.170323 6 1 0 1.999836 1.254855 0.543102 7 6 0 -1.226117 -0.718451 -0.276074 8 6 0 -0.453882 -1.449443 0.549507 9 1 0 -1.792650 -1.206415 -1.086824 10 1 0 -0.319911 -2.530006 0.411734 11 1 0 -0.009353 -1.042196 1.468883 12 6 0 -1.226117 0.718451 -0.276074 13 6 0 -0.453882 1.449443 0.549507 14 1 0 -1.792650 1.206415 -1.086824 15 1 0 -0.319911 2.530006 0.411734 16 1 0 -0.009353 1.042195 1.468883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337249 0.000000 3 H 1.099123 2.136393 0.000000 4 H 1.098787 2.135513 1.854803 0.000000 5 H 2.135513 1.098787 3.119818 2.507450 0.000000 6 H 2.136393 1.099123 2.509709 3.119818 1.854803 7 C 2.808529 3.131985 3.371283 2.723035 3.319319 8 C 2.335537 3.054712 2.461430 2.456781 3.647545 9 H 3.509439 3.942425 4.128190 3.083722 3.944539 10 H 2.751477 3.786439 2.650376 2.592730 4.405676 11 H 2.399251 2.922970 2.222416 2.949131 3.731472 12 C 3.131985 2.808528 3.869335 3.319319 2.723035 13 C 3.054712 2.335536 3.651575 3.647545 2.456781 14 H 3.942425 3.509439 4.805981 3.944539 3.083721 15 H 3.786439 2.751477 4.441132 4.405676 2.592730 16 H 2.922970 2.399251 3.189098 3.731471 2.949131 6 7 8 9 10 6 H 0.000000 7 C 3.869335 0.000000 8 C 3.651575 1.346209 0.000000 9 H 4.805981 1.102899 2.128131 0.000000 10 H 4.441132 2.139164 1.097518 2.483250 0.000000 11 H 3.189099 2.151790 1.099413 3.120698 1.851376 12 C 3.371283 1.436902 2.444933 2.164113 3.441913 13 C 2.461430 2.444933 2.898887 3.394623 3.984087 14 H 4.128190 2.164113 3.394623 2.412830 4.286663 15 H 2.650376 3.441913 3.984087 4.286663 5.060013 16 H 2.222416 2.761388 2.692791 3.842921 3.738267 11 12 13 14 15 11 H 0.000000 12 C 2.761388 0.000000 13 C 2.692791 1.346209 0.000000 14 H 3.842921 1.102899 2.128131 0.000000 15 H 3.738267 2.139164 1.097518 2.483250 0.000000 16 H 2.084391 2.151790 1.099413 3.120698 1.851376 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2459731 3.5926757 2.3240534 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0322357660 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.963870293225E-01 A.U. after 11 cycles Convg = 0.3938D-08 -V/T = 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.37D-01 Max=3.74D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.88D-02 Max=2.96D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.18D-03 Max=3.64D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.08D-04 Max=6.04D-03 LinEq1: Iter= 4 NonCon= 51 RMS=8.38D-05 Max=4.33D-04 LinEq1: Iter= 5 NonCon= 51 RMS=7.36D-06 Max=4.07D-05 LinEq1: Iter= 6 NonCon= 51 RMS=8.38D-07 Max=4.08D-06 LinEq1: Iter= 7 NonCon= 17 RMS=9.60D-08 Max=4.69D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.09D-08 Max=6.34D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.25D-09 Max=6.38D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 52.47 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 0.016651746 0.000907173 -0.006413987 2 6 0.016651747 -0.000907176 -0.006413988 3 1 0.000392145 -0.000074037 -0.000222843 4 1 0.000165468 -0.000038136 0.000058249 5 1 0.000165469 0.000038136 0.000058249 6 1 0.000392145 0.000074037 -0.000222843 7 6 -0.000761885 -0.001345489 0.000282253 8 6 -0.014809129 -0.006188729 0.006127179 9 1 0.000109093 0.000216200 -0.000298002 10 1 -0.001887121 -0.000625626 0.000869997 11 1 0.000139681 -0.000303125 -0.000402847 12 6 -0.000761885 0.001345489 0.000282253 13 6 -0.014809129 0.006188731 0.006127180 14 1 0.000109093 -0.000216200 -0.000298002 15 1 -0.001887121 0.000625626 0.000869997 16 1 0.000139680 0.000303125 -0.000402847 ------------------------------------------------------------------- Cartesian Forces: Max 0.016651747 RMS 0.005091816 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 = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 1.49614 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.599133 -0.667620 -0.293964 2 6 0 1.599133 0.667620 -0.293964 3 1 0 2.006021 -1.255949 0.540281 4 1 0 1.292447 -1.254578 -1.170583 5 1 0 1.292447 1.254578 -1.170583 6 1 0 2.006021 1.255949 0.540280 7 6 0 -1.226961 -0.719779 -0.275762 8 6 0 -0.469115 -1.455721 0.555652 9 1 0 -1.791885 -1.203898 -1.090210 10 1 0 -0.344523 -2.537967 0.422799 11 1 0 -0.007774 -1.045926 1.465290 12 6 0 -1.226961 0.719780 -0.275762 13 6 0 -0.469115 1.455721 0.555652 14 1 0 -1.791885 1.203899 -1.090210 15 1 0 -0.344523 2.537967 0.422800 16 1 0 -0.007773 1.045926 1.465290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335240 0.000000 3 H 1.098932 2.135799 0.000000 4 H 1.098653 2.134798 1.853711 0.000000 5 H 2.134798 1.098653 3.120735 2.509156 0.000000 6 H 2.135799 1.098932 2.511897 3.120735 1.853711 7 C 2.826634 3.148335 3.377214 2.726560 3.323583 8 C 2.370780 3.083516 2.483233 2.474560 3.664520 9 H 3.524288 3.954187 4.133437 3.085795 3.945081 10 H 2.791011 3.816718 2.680006 2.620234 4.427407 11 H 2.412517 2.934853 2.226010 2.946512 3.732388 12 C 3.148335 2.826634 3.875771 3.323583 2.726560 13 C 3.083516 2.370780 3.671469 3.664520 2.474560 14 H 3.954187 3.524288 4.809723 3.945082 3.085795 15 H 3.816718 2.791011 4.464600 4.427407 2.620234 16 H 2.934853 2.412517 3.195252 3.732388 2.946512 6 7 8 9 10 6 H 0.000000 7 C 3.875771 0.000000 8 C 3.671469 1.344318 0.000000 9 H 4.809723 1.103103 2.126499 0.000000 10 H 4.464600 2.138338 1.097465 2.482699 0.000000 11 H 3.195253 2.150361 1.099185 3.120671 1.851046 12 C 3.377214 1.439559 2.449160 2.164024 3.446679 13 C 2.483233 2.449160 2.911442 3.395903 3.997839 14 H 4.133437 2.164024 3.395903 2.407797 4.287845 15 H 2.680006 3.446679 3.997839 4.287845 5.075934 16 H 2.226010 2.763222 2.701577 3.843871 3.747596 11 12 13 14 15 11 H 0.000000 12 C 2.763223 0.000000 13 C 2.701577 1.344318 0.000000 14 H 3.843871 1.103103 2.126499 0.000000 15 H 3.747596 2.138338 1.097465 2.482699 0.000000 16 H 2.091853 2.150361 1.099185 3.120671 1.851046 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2202844 3.5410985 2.2985122 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7465544468 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.938832884106E-01 A.U. after 11 cycles Convg = 0.3187D-08 -V/T = 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.35D-01 Max=3.72D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.78D-02 Max=2.98D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.03D-03 Max=3.47D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.63D-04 Max=5.58D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.74D-05 Max=4.15D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.90D-06 Max=3.86D-05 LinEq1: Iter= 6 NonCon= 51 RMS=7.93D-07 Max=3.90D-06 LinEq1: Iter= 7 NonCon= 13 RMS=9.11D-08 Max=4.36D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.03D-08 Max=6.05D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.17D-09 Max=5.39D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.77 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 0.014669245 0.000549184 -0.005556415 2 6 0.014669246 -0.000549186 -0.005556415 3 1 0.000551900 -0.000053733 -0.000256853 4 1 0.000318329 -0.000022437 -0.000019996 5 1 0.000318329 0.000022437 -0.000019996 6 1 0.000551900 0.000053733 -0.000256853 7 6 -0.000851119 -0.000909077 0.000212831 8 6 -0.012841502 -0.005290654 0.005266481 9 1 0.000019259 0.000179999 -0.000204031 10 1 -0.001883007 -0.000550984 0.000839655 11 1 0.000016896 -0.000342935 -0.000281673 12 6 -0.000851120 0.000909076 0.000212832 13 6 -0.012841502 0.005290656 0.005266482 14 1 0.000019259 -0.000179999 -0.000204031 15 1 -0.001883007 0.000550984 0.000839655 16 1 0.000016896 0.000342935 -0.000281673 ------------------------------------------------------------------- Cartesian Forces: Max 0.014669246 RMS 0.004443586 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 1.74554 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.616279 -0.666893 -0.300361 2 6 0 1.616279 0.666893 -0.300361 3 1 0 2.014746 -1.256800 0.536613 4 1 0 1.297537 -1.255219 -1.171608 5 1 0 1.297537 1.255218 -1.171608 6 1 0 2.014746 1.256800 0.536613 7 6 0 -1.228033 -0.720800 -0.275487 8 6 0 -0.484062 -1.461750 0.561621 9 1 0 -1.792196 -1.201521 -1.092752 10 1 0 -0.371775 -2.546035 0.434663 11 1 0 -0.007456 -1.050590 1.462479 12 6 0 -1.228032 0.720800 -0.275487 13 6 0 -0.484061 1.461750 0.561621 14 1 0 -1.792195 1.201522 -1.092752 15 1 0 -0.371775 2.546035 0.434663 16 1 0 -0.007455 1.050590 1.462479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333786 0.000000 3 H 1.098768 2.135391 0.000000 4 H 1.098542 2.134287 1.852676 0.000000 5 H 2.134287 1.098542 3.121321 2.510437 0.000000 6 H 2.135391 1.098768 2.513599 3.121321 1.852676 7 C 2.844931 3.164872 3.385619 2.732606 3.329592 8 C 2.405460 3.112163 2.507323 2.494159 3.682403 9 H 3.539973 3.966932 4.141340 3.091205 3.948194 10 H 2.832630 3.849094 2.714407 2.651964 4.451543 11 H 2.427208 2.948536 2.233618 2.946743 3.736064 12 C 3.164872 2.844931 3.884073 3.329592 2.732606 13 C 3.112163 2.405460 3.692584 3.682403 2.494160 14 H 3.966932 3.539973 4.815701 3.948195 3.091205 15 H 3.849094 2.832630 4.490816 4.451543 2.651965 16 H 2.948536 2.427209 3.204774 3.736064 2.946743 6 7 8 9 10 6 H 0.000000 7 C 3.884073 0.000000 8 C 3.692584 1.342852 0.000000 9 H 4.815701 1.103311 2.125061 0.000000 10 H 4.490816 2.137516 1.097452 2.481594 0.000000 11 H 3.204774 2.149209 1.098977 3.120462 1.850808 12 C 3.385619 1.441600 2.453114 2.163682 3.451043 13 C 2.507323 2.453114 2.923499 3.397231 4.011367 14 H 4.141339 2.163682 3.397231 2.403043 4.288913 15 H 2.714407 3.451043 4.011367 4.288913 5.092070 16 H 2.233618 2.765530 2.711189 3.845323 3.758303 11 12 13 14 15 11 H 0.000000 12 C 2.765530 0.000000 13 C 2.711189 1.342852 0.000000 14 H 3.845323 1.103311 2.125061 0.000000 15 H 3.758303 2.137516 1.097452 2.481594 0.000000 16 H 2.101180 2.149209 1.098977 3.120462 1.850808 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1955610 3.4891059 2.2728136 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.4514812669 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.916895039192E-01 A.U. after 11 cycles Convg = 0.3721D-08 -V/T = 1.0043 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.33D-01 Max=3.70D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.71D-02 Max=3.00D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.90D-03 Max=3.29D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.22D-04 Max=5.18D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.19D-05 Max=3.98D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.51D-06 Max=3.68D-05 LinEq1: Iter= 6 NonCon= 51 RMS=7.55D-07 Max=3.73D-06 LinEq1: Iter= 7 NonCon= 13 RMS=8.67D-08 Max=4.07D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.83D-09 Max=5.23D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 51.21 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 0.012723504 0.000341211 -0.004713114 2 6 0.012723504 -0.000341213 -0.004713114 3 1 0.000628875 -0.000037017 -0.000261406 4 1 0.000401553 -0.000011880 -0.000066969 5 1 0.000401553 0.000011880 -0.000066969 6 1 0.000628874 0.000037017 -0.000261406 7 6 -0.000904899 -0.000605382 0.000185134 8 6 -0.010967427 -0.004403168 0.004412727 9 1 -0.000052127 0.000146768 -0.000125633 10 1 -0.001779450 -0.000451206 0.000770819 11 1 -0.000050028 -0.000349207 -0.000201559 12 6 -0.000904899 0.000605382 0.000185135 13 6 -0.010967426 0.004403170 0.004412728 14 1 -0.000052128 -0.000146768 -0.000125633 15 1 -0.001779450 0.000451206 0.000770819 16 1 -0.000050028 0.000349207 -0.000201559 ------------------------------------------------------------------- Cartesian Forces: Max 0.012723504 RMS 0.003815439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 1.99496 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.633425 -0.666342 -0.306595 2 6 0 1.633425 0.666342 -0.306595 3 1 0 2.025582 -1.257437 0.532339 4 1 0 1.304454 -1.255698 -1.173218 5 1 0 1.304454 1.255697 -1.173218 6 1 0 2.025582 1.257437 0.532339 7 6 0 -1.229367 -0.721587 -0.275208 8 6 0 -0.498756 -1.467480 0.567374 9 1 0 -1.793603 -1.199284 -1.094474 10 1 0 -0.400906 -2.553926 0.446978 11 1 0 -0.007981 -1.055928 1.460179 12 6 0 -1.229366 0.721587 -0.275208 13 6 0 -0.498756 1.467480 0.567374 14 1 0 -1.793602 1.199284 -1.094474 15 1 0 -0.400906 2.553926 0.446979 16 1 0 -0.007981 1.055928 1.460179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332685 0.000000 3 H 1.098631 2.135070 0.000000 4 H 1.098452 2.133892 1.851743 0.000000 5 H 2.133892 1.098452 3.121666 2.511395 0.000000 6 H 2.135070 1.098631 2.514875 3.121666 1.851743 7 C 2.863497 3.181652 3.396168 2.740792 3.337113 8 C 2.439639 3.140576 2.533304 2.515170 3.700935 9 H 3.556585 3.980682 4.151635 3.099571 3.953617 10 H 2.875648 3.882848 2.752456 2.686762 4.477334 11 H 2.442843 2.963431 2.244297 2.949097 3.741775 12 C 3.181652 2.863497 3.894015 3.337113 2.740792 13 C 3.140576 2.439639 3.714658 3.700935 2.515170 14 H 3.980683 3.556585 4.823709 3.953617 3.099570 15 H 3.882848 2.875648 4.519029 4.477334 2.686762 16 H 2.963430 2.442843 3.216819 3.741775 2.949097 6 7 8 9 10 6 H 0.000000 7 C 3.894015 0.000000 8 C 3.714658 1.341675 0.000000 9 H 4.823709 1.103519 2.123745 0.000000 10 H 4.519029 2.136672 1.097468 2.480068 0.000000 11 H 3.216819 2.148286 1.098789 3.120136 1.850666 12 C 3.396168 1.443174 2.456776 2.163170 3.454980 13 C 2.533303 2.456776 2.934959 3.398528 4.024397 14 H 4.151634 2.163170 3.398528 2.398567 4.289786 15 H 2.752455 3.454980 4.024397 4.289786 5.107852 16 H 2.244297 2.768196 2.721314 3.847165 3.769882 11 12 13 14 15 11 H 0.000000 12 C 2.768196 0.000000 13 C 2.721314 1.341675 0.000000 14 H 3.847165 1.103519 2.123745 0.000000 15 H 3.769882 2.136672 1.097468 2.480068 0.000000 16 H 2.111856 2.148286 1.098789 3.120136 1.850666 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1721822 3.4369038 2.2470729 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1510812494 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.897949337510E-01 A.U. after 11 cycles Convg = 0.3027D-08 -V/T = 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.32D-01 Max=3.70D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.64D-02 Max=3.01D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.77D-03 Max=3.11D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.87D-04 Max=4.83D-03 LinEq1: Iter= 4 NonCon= 51 RMS=6.72D-05 Max=3.84D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.17D-06 Max=3.54D-05 LinEq1: Iter= 6 NonCon= 51 RMS=7.21D-07 Max=3.56D-06 LinEq1: Iter= 7 NonCon= 9 RMS=8.26D-08 Max=3.82D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.41D-09 Max=4.52D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.76 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 0.010938645 0.000219513 -0.003936812 2 6 0.010938645 -0.000219515 -0.003936812 3 1 0.000646395 -0.000023940 -0.000246933 4 1 0.000432427 -0.000005061 -0.000089217 5 1 0.000432427 0.000005061 -0.000089217 6 1 0.000646394 0.000023940 -0.000246933 7 6 -0.000957695 -0.000401218 0.000181911 8 6 -0.009266789 -0.003591025 0.003630423 9 1 -0.000104296 0.000118357 -0.000065701 10 1 -0.001607134 -0.000344518 0.000678702 11 1 -0.000081553 -0.000331762 -0.000152373 12 6 -0.000957695 0.000401218 0.000181911 13 6 -0.009266789 0.003591027 0.003630424 14 1 -0.000104297 -0.000118357 -0.000065701 15 1 -0.001607134 0.000344518 0.000678702 16 1 -0.000081553 0.000331762 -0.000152373 ------------------------------------------------------------------- Cartesian Forces: Max 0.010938645 RMS 0.003242083 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.24440 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.650655 -0.665906 -0.312657 2 6 0 1.650655 0.665906 -0.312657 3 1 0 2.038193 -1.257890 0.527648 4 1 0 1.312863 -1.256055 -1.175246 5 1 0 1.312863 1.256054 -1.175246 6 1 0 2.038193 1.257890 0.527648 7 6 0 -1.231046 -0.722199 -0.274885 8 6 0 -0.513231 -1.472876 0.572883 9 1 0 -1.796108 -1.197174 -1.095440 10 1 0 -0.431115 -2.561401 0.459405 11 1 0 -0.009085 -1.061698 1.458170 12 6 0 -1.231046 0.722199 -0.274885 13 6 0 -0.513231 1.472877 0.572883 14 1 0 -1.796108 1.197175 -1.095440 15 1 0 -0.431115 2.561401 0.459405 16 1 0 -0.009084 1.061698 1.458170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331812 0.000000 3 H 1.098518 2.134781 0.000000 4 H 1.098381 2.133564 1.850934 0.000000 5 H 2.133564 1.098381 3.121838 2.512109 0.000000 6 H 2.134781 1.098518 2.515780 3.121838 1.850934 7 C 2.882499 3.198822 3.408659 2.750841 3.345984 8 C 2.473416 3.168750 2.560866 2.537240 3.719898 9 H 3.574238 3.995497 4.164129 3.110553 3.961111 10 H 2.919374 3.917315 2.793078 2.723503 4.504054 11 H 2.459108 2.979124 2.257368 2.952998 3.748920 12 C 3.198822 2.882499 3.905476 3.345984 2.750841 13 C 3.168750 2.473416 3.737499 3.719898 2.537240 14 H 3.995497 3.574237 4.833594 3.961112 3.110553 15 H 3.917315 2.919374 4.548530 4.504055 2.723504 16 H 2.979123 2.459108 3.230744 3.748920 2.952999 6 7 8 9 10 6 H 0.000000 7 C 3.905476 0.000000 8 C 3.737499 1.340704 0.000000 9 H 4.833594 1.103724 2.122520 0.000000 10 H 4.548530 2.135822 1.097500 2.478278 0.000000 11 H 3.230744 2.147541 1.098619 3.119733 1.850608 12 C 3.408658 1.444398 2.460148 2.162545 3.458482 13 C 2.560865 2.460148 2.945753 3.399743 4.036708 14 H 4.164129 2.162545 3.399743 2.394349 4.290412 15 H 2.793077 3.458482 4.036708 4.290412 5.122802 16 H 2.257368 2.771094 2.731660 3.849271 3.781863 11 12 13 14 15 11 H 0.000000 12 C 2.771094 0.000000 13 C 2.731660 1.340704 0.000000 14 H 3.849271 1.103724 2.122520 0.000000 15 H 3.781863 2.135822 1.097500 2.478278 0.000000 16 H 2.123396 2.147541 1.098619 3.119733 1.850608 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1504047 3.3845040 2.2213101 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8477703052 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.881771950169E-01 A.U. after 11 cycles Convg = 0.2607D-08 -V/T = 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.31D-01 Max=3.69D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.59D-02 Max=3.01D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.65D-03 Max=2.94D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.56D-04 Max=4.56D-03 LinEq1: Iter= 4 NonCon= 51 RMS=6.32D-05 Max=3.71D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.87D-06 Max=3.43D-05 LinEq1: Iter= 6 NonCon= 51 RMS=6.91D-07 Max=3.40D-06 LinEq1: Iter= 7 NonCon= 11 RMS=7.87D-08 Max=3.60D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.04D-09 Max=4.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.39 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 0.009362383 0.000145500 -0.003248554 2 6 0.009362383 -0.000145502 -0.003248554 3 1 0.000627179 -0.000014322 -0.000222621 4 1 0.000429458 -0.000000724 -0.000094563 5 1 0.000429458 0.000000723 -0.000094563 6 1 0.000627179 0.000014322 -0.000222621 7 6 -0.001026641 -0.000266367 0.000194158 8 6 -0.007761994 -0.002874908 0.002940803 9 1 -0.000138781 0.000094920 -0.000023261 10 1 -0.001396333 -0.000244824 0.000575971 11 1 -0.000095272 -0.000299728 -0.000121934 12 6 -0.001026641 0.000266368 0.000194159 13 6 -0.007761993 0.002874909 0.002940804 14 1 -0.000138781 -0.000094920 -0.000023261 15 1 -0.001396333 0.000244824 0.000575971 16 1 -0.000095272 0.000299728 -0.000121934 ------------------------------------------------------------------- Cartesian Forces: Max 0.009362383 RMS 0.002736129 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.49384 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.668072 -0.665547 -0.318535 2 6 0 1.668072 0.665547 -0.318535 3 1 0 2.052366 -1.258186 0.522679 4 1 0 1.322522 -1.256319 -1.177546 5 1 0 1.322522 1.256319 -1.177547 6 1 0 2.052366 1.258186 0.522679 7 6 0 -1.233201 -0.722680 -0.274479 8 6 0 -0.527500 -1.477903 0.578122 9 1 0 -1.799704 -1.195185 -1.095735 10 1 0 -0.461607 -2.568270 0.471607 11 1 0 -0.010661 -1.067675 1.456315 12 6 0 -1.233201 0.722681 -0.274479 13 6 0 -0.527500 1.477903 0.578122 14 1 0 -1.799704 1.195185 -1.095735 15 1 0 -0.461606 2.568270 0.471608 16 1 0 -0.010661 1.067675 1.456315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331094 0.000000 3 H 1.098428 2.134496 0.000000 4 H 1.098324 2.133278 1.850255 0.000000 5 H 2.133278 1.098324 3.121887 2.512638 0.000000 6 H 2.134496 1.098428 2.516373 3.121887 1.850255 7 C 2.902170 3.216598 3.423036 2.762611 3.356142 8 C 2.506881 3.196703 2.589798 2.560088 3.739107 9 H 3.593053 4.011463 4.178717 3.123896 3.970498 10 H 2.963142 3.951889 2.835310 2.761166 4.531038 11 H 2.475872 2.995379 2.272454 2.958071 3.757067 12 C 3.216598 2.902170 3.918449 3.356142 2.762611 13 C 3.196703 2.506881 3.760979 3.739107 2.560088 14 H 4.011463 3.593052 4.845280 3.970499 3.123896 15 H 3.951889 2.963142 4.578693 4.531038 2.761166 16 H 2.995379 2.475872 3.246134 3.757066 2.958072 6 7 8 9 10 6 H 0.000000 7 C 3.918449 0.000000 8 C 3.760979 1.339889 0.000000 9 H 4.845280 1.103924 2.121374 0.000000 10 H 4.578694 2.134995 1.097537 2.476374 0.000000 11 H 3.246134 2.146922 1.098468 3.119278 1.850618 12 C 3.423036 1.445361 2.463231 2.161850 3.461554 13 C 2.589798 2.463231 2.955806 3.400838 4.048111 14 H 4.178717 2.161850 3.400838 2.390370 4.290765 15 H 2.835310 3.461554 4.048111 4.290765 5.136540 16 H 2.272454 2.774099 2.741954 3.851516 3.793824 11 12 13 14 15 11 H 0.000000 12 C 2.774099 0.000000 13 C 2.741954 1.339889 0.000000 14 H 3.851516 1.103924 2.121374 0.000000 15 H 3.793824 2.134995 1.097537 2.476374 0.000000 16 H 2.135350 2.146922 1.098468 3.119278 1.850618 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1304379 3.3317933 2.1954874 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5427635608 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.868080920492E-01 A.U. after 10 cycles Convg = 0.9308D-08 -V/T = 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.31D-01 Max=3.69D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.54D-02 Max=3.01D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.55D-03 Max=2.81D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.29D-04 Max=4.33D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.97D-05 Max=3.59D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.60D-06 Max=3.34D-05 LinEq1: Iter= 6 NonCon= 51 RMS=6.64D-07 Max=3.25D-06 LinEq1: Iter= 7 NonCon= 9 RMS=7.50D-08 Max=3.37D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.69D-09 Max=3.90D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.09 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 0.008001737 0.000098097 -0.002652148 2 6 0.008001737 -0.000098098 -0.002652148 3 1 0.000588283 -0.000007750 -0.000194785 4 1 0.000407407 0.000001995 -0.000089654 5 1 0.000407407 -0.000001995 -0.000089654 6 1 0.000588283 0.000007750 -0.000194785 7 6 -0.001114810 -0.000177232 0.000215871 8 6 -0.006449584 -0.002255490 0.002344833 9 1 -0.000158801 0.000075696 0.000004728 10 1 -0.001172564 -0.000160826 0.000472131 11 1 -0.000101668 -0.000259909 -0.000100976 12 6 -0.001114810 0.000177232 0.000215871 13 6 -0.006449584 0.002255491 0.002344833 14 1 -0.000158801 -0.000075696 0.000004728 15 1 -0.001172564 0.000160827 0.000472131 16 1 -0.000101668 0.000259909 -0.000100976 ------------------------------------------------------------------- Cartesian Forces: Max 0.008001737 RMS 0.002299235 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.74328 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.685787 -0.665244 -0.324213 2 6 0 1.685787 0.665243 -0.324213 3 1 0 2.067978 -1.258356 0.517533 4 1 0 1.333274 -1.256512 -1.179993 5 1 0 1.333274 1.256512 -1.179993 6 1 0 2.067978 1.258356 0.517532 7 6 0 -1.235998 -0.723062 -0.273943 8 6 0 -0.541546 -1.482510 0.583047 9 1 0 -1.804388 -1.193318 -1.095443 10 1 0 -0.491616 -2.574396 0.483260 11 1 0 -0.012716 -1.073641 1.454544 12 6 0 -1.235998 0.723062 -0.273943 13 6 0 -0.541546 1.482510 0.583047 14 1 0 -1.804388 1.193318 -1.095443 15 1 0 -0.491615 2.574396 0.483260 16 1 0 -0.012716 1.073641 1.454544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330487 0.000000 3 H 1.098357 2.134207 0.000000 4 H 1.098282 2.133018 1.849699 0.000000 5 H 2.133018 1.098282 3.121849 2.513024 0.000000 6 H 2.134207 1.098357 2.516712 3.121849 1.849699 7 C 2.922789 3.235235 3.439365 2.776086 3.367610 8 C 2.540090 3.224434 2.619953 2.583473 3.758390 9 H 3.613167 4.028693 4.195371 3.139437 3.981675 10 H 3.006320 3.986020 2.878308 2.798830 4.557684 11 H 2.493126 3.012077 2.289409 2.964104 3.765911 12 C 3.235235 2.922789 3.933028 3.367610 2.776086 13 C 3.224434 2.540090 3.785003 3.758390 2.583473 14 H 4.028693 3.613167 4.858767 3.981676 3.139437 15 H 3.986020 3.006320 4.608978 4.557685 2.798831 16 H 3.012077 2.493126 3.262742 3.765911 2.964104 6 7 8 9 10 6 H 0.000000 7 C 3.933028 0.000000 8 C 3.785003 1.339200 0.000000 9 H 4.858766 1.104115 2.120314 0.000000 10 H 4.608978 2.134221 1.097573 2.474480 0.000000 11 H 3.262742 2.146390 1.098336 3.118789 1.850676 12 C 3.439365 1.446124 2.466018 2.161121 3.464202 13 C 2.619952 2.466018 2.965019 3.401787 4.058440 14 H 4.195371 2.161121 3.401787 2.386636 4.290844 15 H 2.878308 3.464202 4.058440 4.290844 5.148792 16 H 2.289410 2.777090 2.751922 3.853780 3.805379 11 12 13 14 15 11 H 0.000000 12 C 2.777090 0.000000 13 C 2.751922 1.339200 0.000000 14 H 3.853780 1.104115 2.120314 0.000000 15 H 3.805379 2.134221 1.097573 2.474480 0.000000 16 H 2.147282 2.146390 1.098336 3.118789 1.850676 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1124940 3.2786120 2.1695454 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2366217886 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.856568346953E-01 A.U. after 10 cycles Convg = 0.7499D-08 -V/T = 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.30D-01 Max=3.69D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.49D-02 Max=3.01D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.45D-03 Max=2.86D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.05D-04 Max=4.12D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.66D-05 Max=3.48D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.37D-06 Max=3.26D-05 LinEq1: Iter= 6 NonCon= 51 RMS=6.39D-07 Max=3.12D-06 LinEq1: Iter= 7 NonCon= 9 RMS=7.15D-08 Max=3.25D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.37D-09 Max=3.94D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.85 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 0.006844442 0.000066245 -0.002143209 2 6 0.006844442 -0.000066246 -0.002143209 3 1 0.000540686 -0.000003598 -0.000167083 4 1 0.000376282 0.000003624 -0.000079222 5 1 0.000376282 -0.000003624 -0.000079222 6 1 0.000540685 0.000003598 -0.000167083 7 6 -0.001215504 -0.000117230 0.000241310 8 6 -0.005317355 -0.001727639 0.001836431 9 1 -0.000168619 0.000059689 0.000022174 10 1 -0.000955202 -0.000096536 0.000374115 11 1 -0.000104729 -0.000216901 -0.000084516 12 6 -0.001215504 0.000117230 0.000241311 13 6 -0.005317355 0.001727640 0.001836432 14 1 -0.000168619 -0.000059689 0.000022174 15 1 -0.000955202 0.000096536 0.000374115 16 1 -0.000104729 0.000216901 -0.000084516 ------------------------------------------------------------------- Cartesian Forces: Max 0.006844442 RMS 0.001928433 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.99271 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.703895 -0.664982 -0.329658 2 6 0 1.703895 0.664982 -0.329658 3 1 0 2.084962 -1.258427 0.512291 4 1 0 1.345019 -1.256649 -1.182472 5 1 0 1.345020 1.256648 -1.182473 6 1 0 2.084963 1.258427 0.512290 7 6 0 -1.239627 -0.723366 -0.273232 8 6 0 -0.555314 -1.486636 0.587598 9 1 0 -1.810196 -1.191592 -1.094620 10 1 0 -0.520428 -2.579688 0.494058 11 1 0 -0.015289 -1.079370 1.452814 12 6 0 -1.239627 0.723367 -0.273232 13 6 0 -0.555314 1.486636 0.587599 14 1 0 -1.810196 1.191592 -1.094619 15 1 0 -0.520428 2.579688 0.494058 16 1 0 -0.015288 1.079370 1.452814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329964 0.000000 3 H 1.098302 2.133914 0.000000 4 H 1.098250 2.132779 1.849254 0.000000 5 H 2.132779 1.098250 3.121753 2.513297 0.000000 6 H 2.133914 1.098302 2.516853 3.121753 1.849254 7 C 2.944641 3.254998 3.457778 2.791327 3.380469 8 C 2.573033 3.251898 2.651191 2.607166 3.777569 9 H 3.634738 4.047328 4.214130 3.157109 3.994619 10 H 3.048314 4.019204 2.921322 2.835680 4.583462 11 H 2.510879 3.029119 2.308181 2.970959 3.775203 12 C 3.254998 2.944641 3.949360 3.380470 2.791327 13 C 3.251898 2.573033 3.809475 3.777569 2.607166 14 H 4.047328 3.634738 4.874116 3.994620 3.157109 15 H 4.019204 3.048314 4.638913 4.583462 2.835680 16 H 3.029119 2.510879 3.280386 3.775203 2.970960 6 7 8 9 10 6 H 0.000000 7 C 3.949360 0.000000 8 C 3.809475 1.338616 0.000000 9 H 4.874116 1.104293 2.119348 0.000000 10 H 4.638913 2.133520 1.097602 2.472693 0.000000 11 H 3.280386 2.145921 1.098222 3.118285 1.850765 12 C 3.457778 1.446733 2.468486 2.160392 3.466432 13 C 2.651191 2.468486 2.973271 3.402571 4.067549 14 H 4.214129 2.160392 3.402571 2.383184 4.290682 15 H 2.921322 3.466432 4.067549 4.290682 5.159376 16 H 2.308181 2.779946 2.761270 3.855954 3.816161 11 12 13 14 15 11 H 0.000000 12 C 2.779946 0.000000 13 C 2.761270 1.338616 0.000000 14 H 3.855954 1.104293 2.119348 0.000000 15 H 3.816161 2.133520 1.097602 2.472693 0.000000 16 H 2.158741 2.145921 1.098222 3.118285 1.850765 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0968061 3.2248370 2.1434363 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9297891254 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.846919317719E-01 A.U. after 10 cycles Convg = 0.6763D-08 -V/T = 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.30D-01 Max=3.69D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.45D-02 Max=3.00D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.36D-03 Max=2.89D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.84D-04 Max=3.95D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.39D-05 Max=3.38D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.16D-06 Max=3.20D-05 LinEq1: Iter= 6 NonCon= 51 RMS=6.17D-07 Max=3.08D-06 LinEq1: Iter= 7 NonCon= 9 RMS=6.82D-08 Max=3.26D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.05D-09 Max=3.95D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.66 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 0.005870588 0.000044132 -0.001714233 2 6 0.005870587 -0.000044133 -0.001714233 3 1 0.000490879 -0.000001164 -0.000141374 4 1 0.000342181 0.000004485 -0.000066320 5 1 0.000342181 -0.000004486 -0.000066320 6 1 0.000490879 0.000001164 -0.000141374 7 6 -0.001316785 -0.000075697 0.000264996 8 6 -0.004351899 -0.001286402 0.001408180 9 1 -0.000172611 0.000046154 0.000032967 10 1 -0.000757761 -0.000052152 0.000286882 11 1 -0.000104591 -0.000173990 -0.000071098 12 6 -0.001316785 0.000075697 0.000264996 13 6 -0.004351899 0.001286403 0.001408181 14 1 -0.000172611 -0.000046154 0.000032967 15 1 -0.000757760 0.000052152 0.000286882 16 1 -0.000104591 0.000173990 -0.000071097 ------------------------------------------------------------------- Cartesian Forces: Max 0.005870588 RMS 0.001619053 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 3.24211 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.722454 -0.664754 -0.334821 2 6 0 1.722454 0.664754 -0.334821 3 1 0 2.103257 -1.258423 0.507035 4 1 0 1.357676 -1.256743 -1.184875 5 1 0 1.357676 1.256743 -1.184876 6 1 0 2.103257 1.258423 0.507034 7 6 0 -1.244272 -0.723609 -0.272304 8 6 0 -0.568712 -1.490218 0.591698 9 1 0 -1.817221 -1.190039 -1.093274 10 1 0 -0.547423 -2.584105 0.503745 11 1 0 -0.018367 -1.084634 1.451060 12 6 0 -1.244272 0.723610 -0.272304 13 6 0 -0.568711 1.490218 0.591698 14 1 0 -1.817221 1.190039 -1.093273 15 1 0 -0.547423 2.584105 0.503745 16 1 0 -0.018367 1.084634 1.451060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329508 0.000000 3 H 1.098260 2.133622 0.000000 4 H 1.098228 2.132559 1.848906 0.000000 5 H 2.132559 1.098228 3.121620 2.513486 0.000000 6 H 2.133622 1.098260 2.516847 3.121620 1.848906 7 C 2.967968 3.276114 3.478411 2.808407 3.394807 8 C 2.605622 3.278991 2.683340 2.630911 3.796443 9 H 3.657933 4.067530 4.235069 3.176919 4.009377 10 H 3.088598 4.051002 2.963705 2.871016 4.607923 11 H 2.529056 3.046340 2.328663 2.978468 3.784666 12 C 3.276114 2.967967 3.967590 3.394807 2.808407 13 C 3.278991 2.605622 3.834268 3.796443 2.630912 14 H 4.067530 3.657933 4.891431 4.009377 3.176919 15 H 4.051002 3.088598 4.668098 4.607923 2.871016 16 H 3.046340 2.529056 3.298846 3.784666 2.978468 6 7 8 9 10 6 H 0.000000 7 C 3.967590 0.000000 8 C 3.834268 1.338122 0.000000 9 H 4.891431 1.104454 2.118493 0.000000 10 H 4.668098 2.132908 1.097624 2.471088 0.000000 11 H 3.298847 2.145499 1.098126 3.117791 1.850869 12 C 3.478411 1.447219 2.470610 2.159702 3.468260 13 C 2.683340 2.470610 2.980436 3.403187 4.075328 14 H 4.235069 2.159702 3.403187 2.380078 4.290340 15 H 2.963704 3.468260 4.075328 4.290340 5.168210 16 H 2.328663 2.782548 2.769701 3.857933 3.825827 11 12 13 14 15 11 H 0.000000 12 C 2.782548 0.000000 13 C 2.769701 1.338122 0.000000 14 H 3.857933 1.104454 2.118493 0.000000 15 H 3.825827 2.132908 1.097624 2.471088 0.000000 16 H 2.169268 2.145499 1.098126 3.117791 1.850869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836109 3.1704625 2.1171521 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6230297668 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.838825124330E-01 A.U. after 10 cycles Convg = 0.5668D-08 -V/T = 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.30D-01 Max=3.69D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.41D-02 Max=3.00D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.29D-03 Max=2.90D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.66D-04 Max=3.79D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.15D-05 Max=3.28D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.98D-06 Max=3.14D-05 LinEq1: Iter= 6 NonCon= 51 RMS=5.96D-07 Max=3.11D-06 LinEq1: Iter= 7 NonCon= 9 RMS=6.72D-08 Max=3.26D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.76D-09 Max=3.94D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.50 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 0.005058465 0.000028531 -0.001357069 2 6 0.005058465 -0.000028532 -0.001357069 3 1 0.000442627 0.000000185 -0.000118544 4 1 0.000308507 0.000004804 -0.000052822 5 1 0.000308507 -0.000004804 -0.000052822 6 1 0.000442627 -0.000000185 -0.000118544 7 6 -0.001405856 -0.000046286 0.000282992 8 6 -0.003540652 -0.000927882 0.001052794 9 1 -0.000174261 0.000034750 0.000040310 10 1 -0.000588587 -0.000024952 0.000213553 11 1 -0.000100243 -0.000133919 -0.000061215 12 6 -0.001405856 0.000046286 0.000282992 13 6 -0.003540651 0.000927883 0.001052794 14 1 -0.000174261 -0.000034750 0.000040310 15 1 -0.000588587 0.000024953 0.000213553 16 1 -0.000100243 0.000133919 -0.000061215 ------------------------------------------------------------------- Cartesian Forces: Max 0.005058465 RMS 0.001365654 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 3.49149 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.741464 -0.664555 -0.339640 2 6 0 1.741464 0.664555 -0.339640 3 1 0 2.122769 -1.258367 0.501850 4 1 0 1.371144 -1.256807 -1.187092 5 1 0 1.371144 1.256807 -1.187092 6 1 0 2.122769 1.258367 0.501850 7 6 0 -1.250077 -0.723803 -0.271133 8 6 0 -0.581616 -1.493210 0.595259 9 1 0 -1.825609 -1.188695 -1.091356 10 1 0 -0.572140 -2.587657 0.512154 11 1 0 -0.021825 -1.089228 1.449158 12 6 0 -1.250077 0.723803 -0.271133 13 6 0 -0.581615 1.493210 0.595259 14 1 0 -1.825609 1.188695 -1.091356 15 1 0 -0.572140 2.587657 0.512154 16 1 0 -0.021825 1.089228 1.449158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329111 0.000000 3 H 1.098230 2.133337 0.000000 4 H 1.098214 2.132357 1.848639 0.000000 5 H 2.132357 1.098214 3.121468 2.513614 0.000000 6 H 2.133337 1.098230 2.516733 3.121468 1.848639 7 C 2.992912 3.298720 3.501336 2.827345 3.410660 8 C 2.637689 3.305554 2.716169 2.654418 3.814793 9 H 3.682908 4.089453 4.258268 3.198912 4.026025 10 H 3.126762 4.081079 3.004938 2.904299 4.630734 11 H 2.547417 3.063453 2.350592 2.986346 3.793950 12 C 3.298720 2.992912 3.987805 3.410660 2.827345 13 C 3.305554 2.637689 3.859222 3.814793 2.654418 14 H 4.089453 3.682908 4.910815 4.026025 3.198912 15 H 4.081079 3.126762 4.696226 4.630734 2.904299 16 H 3.063453 2.547417 3.317812 3.793950 2.986346 6 7 8 9 10 6 H 0.000000 7 C 3.987805 0.000000 8 C 3.859222 1.337708 0.000000 9 H 4.910815 1.104594 2.117763 0.000000 10 H 4.696226 2.132391 1.097639 2.469722 0.000000 11 H 3.317812 2.145120 1.098048 3.117329 1.850976 12 C 3.501335 1.447606 2.472372 2.159086 3.469713 13 C 2.716168 2.472372 2.986421 3.403646 4.081725 14 H 4.258268 2.159086 3.403646 2.377390 4.289903 15 H 3.004938 3.469713 4.081725 4.289903 5.175315 16 H 2.350592 2.784795 2.776958 3.859635 3.834098 11 12 13 14 15 11 H 0.000000 12 C 2.784795 0.000000 13 C 2.776958 1.337708 0.000000 14 H 3.859635 1.104594 2.117763 0.000000 15 H 3.834098 2.132391 1.097639 2.469722 0.000000 16 H 2.178456 2.145120 1.098048 3.117329 1.850976 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0730988 3.1156557 2.0907413 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3176534343 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.831995171061E-01 A.U. after 10 cycles Convg = 0.4900D-08 -V/T = 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.29D-01 Max=3.69D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.38D-02 Max=2.98D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.22D-03 Max=2.89D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.51D-04 Max=3.65D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.95D-05 Max=3.18D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.82D-06 Max=3.08D-05 LinEq1: Iter= 6 NonCon= 51 RMS=5.78D-07 Max=3.13D-06 LinEq1: Iter= 7 NonCon= 9 RMS=6.67D-08 Max=3.33D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.48D-09 Max=3.91D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.38 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 0.004387070 0.000017502 -0.001063827 2 6 0.004387070 -0.000017503 -0.001063827 3 1 0.000398134 0.000000926 -0.000098991 4 1 0.000276959 0.000004773 -0.000039821 5 1 0.000276959 -0.000004773 -0.000039821 6 1 0.000398134 -0.000000926 -0.000098991 7 6 -0.001472671 -0.000025512 0.000294050 8 6 -0.002871358 -0.000647688 0.000762820 9 1 -0.000175545 0.000025457 0.000046349 10 1 -0.000451258 -0.000010391 0.000155196 11 1 -0.000091331 -0.000099078 -0.000055777 12 6 -0.001472671 0.000025512 0.000294050 13 6 -0.002871358 0.000647689 0.000762821 14 1 -0.000175545 -0.000025457 0.000046349 15 1 -0.000451258 0.000010391 0.000155196 16 1 -0.000091331 0.000099078 -0.000055777 ------------------------------------------------------------------- Cartesian Forces: Max 0.004387070 RMS 0.001162069 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 = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 3.74084 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.760865 -0.664382 -0.344047 2 6 0 1.760865 0.664381 -0.344047 3 1 0 2.143363 -1.258273 0.496818 4 1 0 1.385280 -1.256851 -1.189015 5 1 0 1.385280 1.256851 -1.189016 6 1 0 2.143363 1.258273 0.496817 7 6 0 -1.257112 -0.723957 -0.269703 8 6 0 -0.593900 -1.495605 0.598198 9 1 0 -1.835521 -1.187582 -1.088777 10 1 0 -0.594348 -2.590409 0.519220 11 1 0 -0.025415 -1.093021 1.446922 12 6 0 -1.257112 0.723957 -0.269703 13 6 0 -0.593900 1.495605 0.598198 14 1 0 -1.835520 1.187583 -1.088777 15 1 0 -0.594347 2.590409 0.519220 16 1 0 -0.025414 1.093020 1.446923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328763 0.000000 3 H 1.098210 2.133063 0.000000 4 H 1.098206 2.132175 1.848438 0.000000 5 H 2.132175 1.098206 3.121309 2.513703 0.000000 6 H 2.133063 1.098210 2.516546 3.121309 1.848438 7 C 3.019481 3.322830 3.526511 2.848043 3.427969 8 C 2.669022 3.331409 2.749403 2.677366 3.832401 9 H 3.709765 4.113196 4.283763 3.223104 4.044609 10 H 3.162568 4.109248 3.044692 2.935195 4.651710 11 H 2.565560 3.080070 2.373522 2.994172 3.802647 12 C 3.322830 3.019481 4.009991 3.427970 2.848043 13 C 3.331409 2.669022 3.884164 3.832401 2.677366 14 H 4.113197 3.709765 4.932326 4.044609 3.223104 15 H 4.109248 3.162568 4.723125 4.651710 2.935195 16 H 3.080069 2.565560 3.336896 3.802647 2.994172 6 7 8 9 10 6 H 0.000000 7 C 4.009991 0.000000 8 C 3.884164 1.337364 0.000000 9 H 4.932325 1.104711 2.117164 0.000000 10 H 4.723126 2.131971 1.097649 2.468620 0.000000 11 H 3.336897 2.144782 1.097990 3.116921 1.851077 12 C 3.526511 1.447914 2.473774 2.158569 3.470833 13 C 2.749402 2.473774 2.991209 3.403968 4.086777 14 H 4.283763 2.158569 3.403968 2.375165 4.289450 15 H 3.044692 3.470833 4.086777 4.289450 5.180818 16 H 2.373522 2.786627 2.782892 3.861011 3.840829 11 12 13 14 15 11 H 0.000000 12 C 2.786627 0.000000 13 C 2.782892 1.337364 0.000000 14 H 3.861011 1.104711 2.117164 0.000000 15 H 3.840829 2.131971 1.097649 2.468620 0.000000 16 H 2.186041 2.144782 1.097990 3.116921 1.851077 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0653488 3.0607578 2.0643053 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0154291936 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.826168614641E-01 A.U. after 10 cycles Convg = 0.4840D-08 -V/T = 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.29D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.34D-02 Max=2.97D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.15D-03 Max=2.86D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.38D-04 Max=3.54D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.78D-05 Max=3.09D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.69D-06 Max=3.03D-05 LinEq1: Iter= 6 NonCon= 49 RMS=5.63D-07 Max=3.15D-06 LinEq1: Iter= 7 NonCon= 9 RMS=6.62D-08 Max=3.39D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.22D-09 Max=3.87D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.28 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 0.003836609 0.000009736 -0.000826817 2 6 0.003836609 -0.000009736 -0.000826817 3 1 0.000358645 0.000001370 -0.000082837 4 1 0.000248229 0.000004575 -0.000027885 5 1 0.000248229 -0.000004575 -0.000027885 6 1 0.000358645 -0.000001370 -0.000082837 7 6 -0.001512212 -0.000011530 0.000299523 8 6 -0.002330492 -0.000438875 0.000530025 9 1 -0.000176951 0.000018334 0.000052188 10 1 -0.000345036 -0.000003595 0.000110856 11 1 -0.000078791 -0.000071118 -0.000055052 12 6 -0.001512212 0.000011530 0.000299523 13 6 -0.002330492 0.000438876 0.000530025 14 1 -0.000176951 -0.000018334 0.000052188 15 1 -0.000345036 0.000003595 0.000110856 16 1 -0.000078791 0.000071118 -0.000055052 ------------------------------------------------------------------- Cartesian Forces: Max 0.003836609 RMS 0.001001303 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 3.99018 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.780550 -0.664230 -0.347988 2 6 0 1.780550 0.664230 -0.347988 3 1 0 2.164877 -1.258156 0.492000 4 1 0 1.399891 -1.256884 -1.190550 5 1 0 1.399891 1.256883 -1.190550 6 1 0 2.164878 1.258155 0.492000 7 6 0 -1.265356 -0.724080 -0.268014 8 6 0 -0.605464 -1.497443 0.600454 9 1 0 -1.847076 -1.186701 -1.085436 10 1 0 -0.614058 -2.592468 0.524974 11 1 0 -0.028812 -1.095990 1.444138 12 6 0 -1.265355 0.724080 -0.268014 13 6 0 -0.605464 1.497443 0.600454 14 1 0 -1.847076 1.186701 -1.085436 15 1 0 -0.614058 2.592468 0.524974 16 1 0 -0.028812 1.095990 1.444138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328459 0.000000 3 H 1.098196 2.132804 0.000000 4 H 1.098203 2.132015 1.848291 0.000000 5 H 2.132015 1.098203 3.121154 2.513767 0.000000 6 H 2.132804 1.098196 2.516311 3.121154 1.848291 7 C 3.047543 3.348334 3.553781 2.870277 3.446567 8 C 2.699416 3.356402 2.782771 2.699446 3.849085 9 H 3.738512 4.138773 4.311517 3.249426 4.065089 10 H 3.195984 4.135492 3.082850 2.963578 4.670816 11 H 2.583007 3.095784 2.396902 3.001442 3.810352 12 C 3.348334 3.047543 4.034027 3.446568 2.870277 13 C 3.356402 2.699416 3.908948 3.849085 2.699446 14 H 4.138773 3.738512 4.955946 4.065089 3.249426 15 H 4.135492 3.195984 4.748776 4.670816 2.963579 16 H 3.095784 2.583007 3.355718 3.810352 3.001442 6 7 8 9 10 6 H 0.000000 7 C 4.034027 0.000000 8 C 3.908948 1.337080 0.000000 9 H 4.955946 1.104806 2.116693 0.000000 10 H 4.748776 2.131641 1.097657 2.467779 0.000000 11 H 3.355718 2.144486 1.097950 3.116578 1.851168 12 C 3.553780 1.448160 2.474845 2.158162 3.471672 13 C 2.782770 2.474845 2.994885 3.404182 4.090616 14 H 4.311517 2.158162 3.404182 2.373402 4.289041 15 H 3.082849 3.471672 4.090616 4.289041 5.184936 16 H 2.396902 2.788039 2.787512 3.862060 3.846050 11 12 13 14 15 11 H 0.000000 12 C 2.788039 0.000000 13 C 2.787512 1.337080 0.000000 14 H 3.862060 1.104806 2.116693 0.000000 15 H 3.846050 2.131641 1.097657 2.467779 0.000000 16 H 2.191981 2.144486 1.097950 3.116578 1.851168 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0602821 3.0062188 2.0379728 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7182255243 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.821123680089E-01 A.U. after 10 cycles Convg = 0.3899D-08 -V/T = 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.29D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.31D-02 Max=2.96D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.10D-03 Max=2.81D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.27D-04 Max=3.43D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.63D-05 Max=3.01D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.57D-06 Max=2.97D-05 LinEq1: Iter= 6 NonCon= 49 RMS=5.49D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.57D-08 Max=3.43D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.00D-09 Max=3.82D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.21 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 0.003388237 0.000004258 -0.000638213 2 6 0.003388237 -0.000004258 -0.000638213 3 1 0.000324679 0.000001705 -0.000069988 4 1 0.000222474 0.000004361 -0.000017214 5 1 0.000222474 -0.000004362 -0.000017214 6 1 0.000324679 -0.000001705 -0.000069988 7 6 -0.001524874 -0.000003189 0.000302045 8 6 -0.001902045 -0.000290983 0.000345365 9 1 -0.000178034 0.000013326 0.000058192 10 1 -0.000265961 -0.000000738 0.000078165 11 1 -0.000064476 -0.000050510 -0.000058351 12 6 -0.001524874 0.000003189 0.000302045 13 6 -0.001902045 0.000290983 0.000345365 14 1 -0.000178034 -0.000013326 0.000058192 15 1 -0.000265961 0.000000738 0.000078165 16 1 -0.000064476 0.000050510 -0.000058351 ------------------------------------------------------------------- Cartesian Forces: Max 0.003388237 RMS 0.000875786 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 4.23953 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.800391 -0.664097 -0.351435 2 6 0 1.800391 0.664097 -0.351435 3 1 0 2.187149 -1.258025 0.487426 4 1 0 1.414754 -1.256910 -1.191619 5 1 0 1.414754 1.256910 -1.191619 6 1 0 2.187149 1.258025 0.487426 7 6 0 -1.274706 -0.724178 -0.266073 8 6 0 -0.616256 -1.498811 0.601999 9 1 0 -1.860309 -1.186023 -1.081260 10 1 0 -0.631481 -2.593973 0.529504 11 1 0 -0.031705 -1.098224 1.440611 12 6 0 -1.274706 0.724179 -0.266072 13 6 0 -0.616255 1.498811 0.601999 14 1 0 -1.860309 1.186024 -1.081260 15 1 0 -0.631481 2.593973 0.529504 16 1 0 -0.031705 1.098224 1.440611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328194 0.000000 3 H 1.098189 2.132562 0.000000 4 H 1.098204 2.131875 1.848185 0.000000 5 H 2.131875 1.098204 3.121006 2.513819 0.000000 6 H 2.132562 1.098189 2.516050 3.121006 1.848185 7 C 3.076869 3.375029 3.582903 2.893724 3.466200 8 C 2.728729 3.380442 2.816058 2.720401 3.864720 9 H 3.769055 4.166091 4.341414 3.277689 4.087314 10 H 3.227147 4.159937 3.119487 2.989495 4.688138 11 H 2.599321 3.110271 2.420209 3.007666 3.816744 12 C 3.375029 3.076869 4.059721 3.466200 2.893724 13 C 3.380442 2.728729 3.933490 3.864720 2.720401 14 H 4.166091 3.769055 4.981572 4.087315 3.277688 15 H 4.159937 3.227147 4.773293 4.688138 2.989495 16 H 3.110270 2.599321 3.373986 3.816744 3.007666 6 7 8 9 10 6 H 0.000000 7 C 4.059721 0.000000 8 C 3.933490 1.336847 0.000000 9 H 4.981572 1.104881 2.116333 0.000000 10 H 4.773293 2.131387 1.097664 2.467164 0.000000 11 H 3.373987 2.144232 1.097925 3.116301 1.851245 12 C 3.582903 1.448357 2.475638 2.157854 3.472291 13 C 2.816058 2.475638 2.997621 3.404315 4.093454 14 H 4.341414 2.157854 3.404315 2.372047 4.288700 15 H 3.119487 3.472291 4.093454 4.288700 5.187945 16 H 2.420209 2.789081 2.790978 3.862824 3.849957 11 12 13 14 15 11 H 0.000000 12 C 2.789081 0.000000 13 C 2.790978 1.336847 0.000000 14 H 3.862824 1.104881 2.116333 0.000000 15 H 3.849957 2.131387 1.097664 2.467164 0.000000 16 H 2.196449 2.144232 1.097925 3.116301 1.851245 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0576692 2.9524964 2.0118689 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4275985601 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.816681803385E-01 A.U. after 10 cycles Convg = 0.3149D-08 -V/T = 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.28D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.28D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.05D-03 Max=2.73D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.18D-04 Max=3.35D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.51D-05 Max=2.93D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.47D-06 Max=2.92D-05 LinEq1: Iter= 6 NonCon= 49 RMS=5.37D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.53D-08 Max=3.47D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.83D-09 Max=3.77D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.15 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 0.003024017 0.000000324 -0.000489992 2 6 0.003024017 -0.000000325 -0.000489992 3 1 0.000296168 0.000002038 -0.000060181 4 1 0.000199585 0.000004245 -0.000007767 5 1 0.000199585 -0.000004245 -0.000007767 6 1 0.000296168 -0.000002038 -0.000060181 7 6 -0.001515034 0.000000565 0.000303895 8 6 -0.001567807 -0.000190993 0.000199769 9 1 -0.000178121 0.000010186 0.000064347 10 1 -0.000208474 0.000000435 0.000054297 11 1 -0.000050334 -0.000036546 -0.000064367 12 6 -0.001515034 -0.000000565 0.000303895 13 6 -0.001567807 0.000190993 0.000199769 14 1 -0.000178121 -0.000010186 0.000064347 15 1 -0.000208474 -0.000000435 0.000054297 16 1 -0.000050334 0.000036546 -0.000064367 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024017 RMS 0.000778045 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 4.48888 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.820272 -0.663982 -0.354385 2 6 0 1.820272 0.663981 -0.354386 3 1 0 2.210044 -1.257889 0.483091 4 1 0 1.429645 -1.256932 -1.192167 5 1 0 1.429645 1.256932 -1.192168 6 1 0 2.210044 1.257889 0.483091 7 6 0 -1.285017 -0.724258 -0.263889 8 6 0 -0.626274 -1.499817 0.602835 9 1 0 -1.875158 -1.185508 -1.076217 10 1 0 -0.646928 -2.595064 0.532923 11 1 0 -0.033863 -1.099877 1.436207 12 6 0 -1.285017 0.724258 -0.263889 13 6 0 -0.626274 1.499817 0.602835 14 1 0 -1.875157 1.185508 -1.076217 15 1 0 -0.646927 2.595064 0.532923 16 1 0 -0.033863 1.099877 1.436207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327963 0.000000 3 H 1.098187 2.132340 0.000000 4 H 1.098207 2.131755 1.848111 0.000000 5 H 2.131755 1.098207 3.120871 2.513864 0.000000 6 H 2.132340 1.098187 2.515778 3.120871 1.848111 7 C 3.107192 3.402678 3.613612 2.918018 3.486574 8 C 2.756897 3.403511 2.849135 2.740042 3.879240 9 H 3.801215 4.194980 4.373277 3.307607 4.111043 10 H 3.256297 4.182795 3.154807 3.013086 4.703825 11 H 2.614201 3.123338 2.443055 3.012453 3.821617 12 C 3.402678 3.107192 4.086849 3.486575 2.918018 13 C 3.403511 2.756897 3.957775 3.879240 2.740042 14 H 4.194980 3.801215 5.009042 4.111044 3.307607 15 H 4.182794 3.256297 4.796876 4.703825 3.013086 16 H 3.123337 2.614201 3.391550 3.821617 3.012453 6 7 8 9 10 6 H 0.000000 7 C 4.086849 0.000000 8 C 3.957775 1.336655 0.000000 9 H 5.009042 1.104941 2.116061 0.000000 10 H 4.796876 2.131193 1.097670 2.466724 0.000000 11 H 3.391550 2.144016 1.097912 3.116083 1.851312 12 C 3.613612 1.448516 2.476219 2.157625 3.472746 13 C 2.849135 2.476219 2.999634 3.404394 4.095530 14 H 4.373277 2.157625 3.404394 2.371016 4.288427 15 H 3.154807 3.472746 4.095530 4.288427 5.190128 16 H 2.443055 2.789836 2.793541 3.863370 3.852838 11 12 13 14 15 11 H 0.000000 12 C 2.789836 0.000000 13 C 2.793541 1.336655 0.000000 14 H 3.863370 1.104941 2.116061 0.000000 15 H 3.852838 2.131193 1.097670 2.466724 0.000000 16 H 2.199755 2.144016 1.097912 3.116083 1.851312 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0571883 2.8999699 1.9860939 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1445664411 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.812705746697E-01 A.U. after 10 cycles Convg = 0.2516D-08 -V/T = 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.28D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.25D-02 Max=2.93D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.01D-03 Max=2.61D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.10D-04 Max=3.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.40D-05 Max=2.86D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.38D-06 Max=2.87D-05 LinEq1: Iter= 6 NonCon= 47 RMS=5.26D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.49D-08 Max=3.49D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.78D-09 Max=3.73D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.11 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 0.002727414 -0.000002628 -0.000374309 2 6 0.002727414 0.000002627 -0.000374309 3 1 0.000272616 0.000002434 -0.000053053 4 1 0.000179324 0.000004291 0.000000643 5 1 0.000179324 -0.000004291 0.000000643 6 1 0.000272616 -0.000002434 -0.000053053 7 6 -0.001488754 0.000000876 0.000306158 8 6 -0.001309054 -0.000125573 0.000085067 9 1 -0.000176788 0.000008525 0.000070488 10 1 -0.000166992 0.000000947 0.000036748 11 1 -0.000037766 -0.000027794 -0.000071742 12 6 -0.001488754 -0.000000876 0.000306158 13 6 -0.001309055 0.000125573 0.000085067 14 1 -0.000176788 -0.000008525 0.000070488 15 1 -0.000166992 -0.000000947 0.000036748 16 1 -0.000037766 0.000027794 -0.000071742 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727414 RMS 0.000701423 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 = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 4.73825 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.840101 -0.663880 -0.356860 2 6 0 1.840101 0.663880 -0.356860 3 1 0 2.233473 -1.257753 0.478957 4 1 0 1.444357 -1.256953 -1.192159 5 1 0 1.444357 1.256952 -1.192160 6 1 0 2.233473 1.257753 0.478957 7 6 0 -1.296125 -0.724322 -0.261478 8 6 0 -0.635559 -1.500567 0.602995 9 1 0 -1.891486 -1.185110 -1.070317 10 1 0 -0.660728 -2.595867 0.535345 11 1 0 -0.035159 -1.101117 1.430863 12 6 0 -1.296125 0.724322 -0.261478 13 6 0 -0.635558 1.500567 0.602995 14 1 0 -1.891486 1.185110 -1.070317 15 1 0 -0.660727 2.595867 0.535346 16 1 0 -0.035159 1.101117 1.430863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327760 0.000000 3 H 1.098188 2.132137 0.000000 4 H 1.098214 2.131651 1.848063 0.000000 5 H 2.131651 1.098214 3.120750 2.513905 0.000000 6 H 2.132137 1.098188 2.515507 3.120750 1.848063 7 C 3.138258 3.431052 3.645663 2.942806 3.507400 8 C 2.783928 3.425645 2.881959 2.758255 3.892626 9 H 3.834768 4.225225 4.406906 3.338840 4.135984 10 H 3.283710 4.204299 3.189064 3.034526 4.718037 11 H 2.627494 3.134927 2.465228 3.015542 3.824880 12 C 3.431052 3.138258 4.115207 3.507401 2.942805 13 C 3.425645 2.783928 3.981841 3.892626 2.758256 14 H 4.225225 3.834768 5.038166 4.135984 3.338840 15 H 4.204299 3.283710 4.819748 4.718037 3.034526 16 H 3.134927 2.627494 3.408384 3.824879 3.015542 6 7 8 9 10 6 H 0.000000 7 C 4.115207 0.000000 8 C 3.981841 1.336494 0.000000 9 H 5.038166 1.104989 2.115854 0.000000 10 H 4.819748 2.131042 1.097676 2.466405 0.000000 11 H 3.408385 2.143835 1.097910 3.115912 1.851369 12 C 3.645663 1.448645 2.476650 2.157454 3.473085 13 C 2.881959 2.476650 3.001134 3.404437 4.097071 14 H 4.406905 2.157454 3.404437 2.370220 4.288206 15 H 3.189063 3.473085 4.097071 4.288206 5.191735 16 H 2.465228 2.790391 2.795462 3.863766 3.854995 11 12 13 14 15 11 H 0.000000 12 C 2.790391 0.000000 13 C 2.795462 1.336494 0.000000 14 H 3.863766 1.104989 2.115854 0.000000 15 H 3.854995 2.131042 1.097676 2.466405 0.000000 16 H 2.202234 2.143835 1.097910 3.115912 1.851369 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0584999 2.8489002 1.9607186 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8696269280 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.809093458328E-01 A.U. after 10 cycles Convg = 0.2203D-08 -V/T = 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.28D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.23D-02 Max=2.91D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.97D-03 Max=2.50D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.03D-04 Max=3.21D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.31D-05 Max=2.80D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.31D-06 Max=2.83D-05 LinEq1: Iter= 6 NonCon= 47 RMS=5.17D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.45D-08 Max=3.51D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.74D-09 Max=3.72D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.08 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 0.002483949 -0.000005016 -0.000284036 2 6 0.002483949 0.000005016 -0.000284036 3 1 0.000253295 0.000002941 -0.000048222 4 1 0.000161382 0.000004535 0.000008271 5 1 0.000161382 -0.000004535 0.000008271 6 1 0.000253295 -0.000002941 -0.000048222 7 6 -0.001451810 -0.000001156 0.000308881 8 6 -0.001108565 -0.000083195 -0.000005532 9 1 -0.000173982 0.000007910 0.000076421 10 1 -0.000136837 0.000001191 0.000023655 11 1 -0.000027432 -0.000022673 -0.000079438 12 6 -0.001451811 0.000001156 0.000308882 13 6 -0.001108564 0.000083196 -0.000005532 14 1 -0.000173982 -0.000007910 0.000076421 15 1 -0.000136837 -0.000001191 0.000023655 16 1 -0.000027432 0.000022673 -0.000079438 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483949 RMS 0.000640488 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 4.98764 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.859811 -0.663792 -0.358892 2 6 0 1.859811 0.663791 -0.358892 3 1 0 2.257387 -1.257622 0.474969 4 1 0 1.458712 -1.256970 -1.191569 5 1 0 1.458712 1.256970 -1.191569 6 1 0 2.257387 1.257622 0.474969 7 6 0 -1.307880 -0.724375 -0.258853 8 6 0 -0.644168 -1.501147 0.602522 9 1 0 -1.909120 -1.184791 -1.063601 10 1 0 -0.673176 -2.596479 0.536883 11 1 0 -0.035557 -1.102086 1.424569 12 6 0 -1.307880 0.724375 -0.258853 13 6 0 -0.644168 1.501147 0.602523 14 1 0 -1.909120 1.184792 -1.063601 15 1 0 -0.673175 2.596479 0.536883 16 1 0 -0.035557 1.102086 1.424569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327583 0.000000 3 H 1.098192 2.131953 0.000000 4 H 1.098222 2.131562 1.848034 0.000000 5 H 2.131562 1.098222 3.120642 2.513940 0.000000 6 H 2.131953 1.098192 2.515245 3.120642 1.848034 7 C 3.169849 3.459954 3.678856 2.967768 3.528415 8 C 2.809874 3.446910 2.914549 2.774976 3.904878 9 H 3.869483 4.256608 4.442104 3.371035 4.161834 10 H 3.309640 4.224666 3.222510 3.053977 4.730915 11 H 2.639177 3.145072 2.486669 3.016787 3.826508 12 C 3.459954 3.169849 4.144628 3.528416 2.967768 13 C 3.446910 2.809874 4.005758 3.904878 2.774976 14 H 4.256609 3.869483 5.068764 4.161835 3.371035 15 H 4.224666 3.309640 4.842120 4.730916 3.053977 16 H 3.145072 2.639177 3.424552 3.826508 3.016787 6 7 8 9 10 6 H 0.000000 7 C 4.144628 0.000000 8 C 4.005759 1.336359 0.000000 9 H 5.068764 1.105030 2.115691 0.000000 10 H 4.842121 2.130920 1.097681 2.466165 0.000000 11 H 3.424552 2.143684 1.097915 3.115777 1.851419 12 C 3.678855 1.448750 2.476980 2.157319 3.473344 13 C 2.914549 2.476980 3.002293 3.404458 4.098254 14 H 4.442103 2.157319 3.404458 2.369583 4.288020 15 H 3.222510 3.473344 4.098254 4.288020 5.192959 16 H 2.486669 2.790820 2.796961 3.864070 3.856674 11 12 13 14 15 11 H 0.000000 12 C 2.790820 0.000000 13 C 2.796961 1.336359 0.000000 14 H 3.864070 1.105030 2.115691 0.000000 15 H 3.856674 2.130920 1.097681 2.466165 0.000000 16 H 2.204173 2.143684 1.097915 3.115777 1.851419 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0613035 2.7994342 1.9357902 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.6029116982 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.805770427139E-01 A.U. after 10 cycles Convg = 0.2586D-08 -V/T = 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.28D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.20D-02 Max=2.90D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.94D-03 Max=2.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.97D-04 Max=3.16D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.23D-05 Max=2.75D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.24D-06 Max=2.78D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.16D-07 Max=3.15D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.42D-08 Max=3.53D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.70D-09 Max=3.70D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.06 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 0.002281588 -0.000007150 -0.000213138 2 6 0.002281588 0.000007150 -0.000213138 3 1 0.000237426 0.000003599 -0.000045350 4 1 0.000145427 0.000004997 0.000015402 5 1 0.000145427 -0.000004997 0.000015402 6 1 0.000237426 -0.000003599 -0.000045350 7 6 -0.001408711 -0.000004620 0.000311647 8 6 -0.000951903 -0.000055168 -0.000077454 9 1 -0.000169903 0.000007962 0.000081983 10 1 -0.000114509 0.000001326 0.000013739 11 1 -0.000019415 -0.000019856 -0.000086829 12 6 -0.001408711 0.000004620 0.000311646 13 6 -0.000951903 0.000055168 -0.000077453 14 1 -0.000169902 -0.000007962 0.000081983 15 1 -0.000114509 -0.000001327 0.000013739 16 1 -0.000019416 0.000019856 -0.000086829 ------------------------------------------------------------------- Cartesian Forces: Max 0.002281588 RMS 0.000591080 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 5.23705 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879361 -0.663714 -0.360519 2 6 0 1.879361 0.663713 -0.360519 3 1 0 2.281775 -1.257499 0.471059 4 1 0 1.472558 -1.256985 -1.190372 5 1 0 1.472558 1.256985 -1.190373 6 1 0 2.281775 1.257499 0.471059 7 6 0 -1.320151 -0.724418 -0.256032 8 6 0 -0.652170 -1.501616 0.601471 9 1 0 -1.927878 -1.184525 -1.056120 10 1 0 -0.684512 -2.596967 0.537638 11 1 0 -0.035083 -1.102887 1.417350 12 6 0 -1.320151 0.724419 -0.256032 13 6 0 -0.652170 1.501616 0.601471 14 1 0 -1.927877 1.184525 -1.056120 15 1 0 -0.684511 2.596967 0.537639 16 1 0 -0.035083 1.102886 1.417350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327427 0.000000 3 H 1.098199 2.131787 0.000000 4 H 1.098233 2.131485 1.848022 0.000000 5 H 2.131485 1.098233 3.120547 2.513970 0.000000 6 H 2.131787 1.098199 2.514997 3.120547 1.848022 7 C 3.201793 3.489227 3.713045 2.992631 3.549391 8 C 2.834811 3.467380 2.946970 2.790164 3.916000 9 H 3.905147 4.288929 4.478702 3.403856 4.188312 10 H 3.334306 4.244074 3.255374 3.071566 4.742564 11 H 2.649299 3.153853 2.507429 3.016114 3.826511 12 C 3.489227 3.201793 4.174988 3.549391 2.992631 13 C 3.467380 2.834811 4.029610 3.916000 2.790164 14 H 4.288929 3.905147 5.100679 4.188312 3.403856 15 H 4.244074 3.334306 4.864174 4.742564 3.071567 16 H 3.153853 2.649299 3.440162 3.826511 3.016114 6 7 8 9 10 6 H 0.000000 7 C 4.174988 0.000000 8 C 4.029610 1.336243 0.000000 9 H 5.100679 1.105066 2.115557 0.000000 10 H 4.864174 2.130818 1.097686 2.465972 0.000000 11 H 3.440162 2.143559 1.097926 3.115668 1.851466 12 C 3.713045 1.448837 2.477244 2.157206 3.473550 13 C 2.946970 2.477244 3.003232 3.404466 4.099207 14 H 4.478702 2.157206 3.404466 2.369050 4.287855 15 H 3.255374 3.473550 4.099207 4.287855 5.193933 16 H 2.507429 2.791174 2.798194 3.864321 3.858052 11 12 13 14 15 11 H 0.000000 12 C 2.791174 0.000000 13 C 2.798194 1.336243 0.000000 14 H 3.864321 1.105066 2.115557 0.000000 15 H 3.858052 2.130818 1.097686 2.465972 0.000000 16 H 2.205773 2.143559 1.097926 3.115668 1.851466 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0653632 2.7516311 1.9113384 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.3443536479 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.802682550814E-01 A.U. after 10 cycles Convg = 0.2917D-08 -V/T = 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.28D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.18D-02 Max=2.89D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.91D-03 Max=2.88D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.92D-04 Max=3.11D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.17D-05 Max=2.72D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.18D-06 Max=2.74D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.15D-07 Max=3.14D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.38D-08 Max=3.54D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.66D-09 Max=3.69D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.05 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 0.002110742 -0.000009271 -0.000156778 2 6 0.002110743 0.000009270 -0.000156779 3 1 0.000224289 0.000004452 -0.000044179 4 1 0.000131134 0.000005703 0.000022325 5 1 0.000131134 -0.000005703 0.000022325 6 1 0.000224289 -0.000004452 -0.000044179 7 6 -0.001362524 -0.000008854 0.000314032 8 6 -0.000827762 -0.000035650 -0.000134989 9 1 -0.000164842 0.000008395 0.000087078 10 1 -0.000097559 0.000001436 0.000006131 11 1 -0.000013479 -0.000018385 -0.000093620 12 6 -0.001362524 0.000008854 0.000314033 13 6 -0.000827761 0.000035650 -0.000134990 14 1 -0.000164842 -0.000008395 0.000087079 15 1 -0.000097559 -0.000001436 0.000006131 16 1 -0.000013478 0.000018385 -0.000093621 ------------------------------------------------------------------- Cartesian Forces: Max 0.002110743 RMS 0.000550130 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 5.48647 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.898723 -0.663645 -0.361778 2 6 0 1.898723 0.663644 -0.361778 3 1 0 2.306653 -1.257384 0.467153 4 1 0 1.485762 -1.256997 -1.188544 5 1 0 1.485762 1.256997 -1.188544 6 1 0 2.306653 1.257384 0.467152 7 6 0 -1.332832 -0.724455 -0.253031 8 6 0 -0.659628 -1.502013 0.599890 9 1 0 -1.947589 -1.184293 -1.047929 10 1 0 -0.694922 -2.597372 0.537704 11 1 0 -0.033792 -1.103581 1.409245 12 6 0 -1.332832 0.724455 -0.253031 13 6 0 -0.659628 1.502013 0.599891 14 1 0 -1.947589 1.184294 -1.047929 15 1 0 -0.694921 2.597372 0.537704 16 1 0 -0.033792 1.103581 1.409245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327289 0.000000 3 H 1.098207 2.131638 0.000000 4 H 1.098247 2.131418 1.848024 0.000000 5 H 2.131418 1.098247 3.120465 2.513994 0.000000 6 H 2.131638 1.098207 2.514767 3.120465 1.848024 7 C 3.233956 3.518749 3.748136 3.017160 3.570127 8 C 2.858816 3.487125 2.979310 2.803788 3.925982 9 H 3.941573 4.322013 4.516568 3.436998 4.215159 10 H 3.357880 4.262662 3.287856 3.087380 4.753048 11 H 2.657947 3.161364 2.527622 3.013484 3.824903 12 C 3.518749 3.233956 4.206209 3.570127 3.017160 13 C 3.487125 2.858816 4.053481 3.925982 2.803788 14 H 4.322013 3.941573 5.133793 4.215160 3.436998 15 H 4.262662 3.357880 4.886058 4.753049 3.087380 16 H 3.161364 2.657947 3.455340 3.824903 3.013484 6 7 8 9 10 6 H 0.000000 7 C 4.206209 0.000000 8 C 4.053482 1.336142 0.000000 9 H 5.133793 1.105098 2.115443 0.000000 10 H 4.886058 2.130730 1.097690 2.465806 0.000000 11 H 3.455340 2.143456 1.097941 3.115580 1.851509 12 C 3.748136 1.448910 2.477466 2.157107 3.473719 13 C 2.979309 2.477466 3.004027 3.404467 4.100009 14 H 4.516568 2.157107 3.404467 2.368587 4.287703 15 H 3.287855 3.473719 4.100009 4.287703 5.194744 16 H 2.527622 2.791484 2.799259 3.864543 3.859240 11 12 13 14 15 11 H 0.000000 12 C 2.791484 0.000000 13 C 2.799259 1.336142 0.000000 14 H 3.864543 1.105098 2.115443 0.000000 15 H 3.859240 2.130730 1.097690 2.465806 0.000000 16 H 2.207163 2.143456 1.097941 3.115580 1.851509 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0705087 2.7054937 1.8873825 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.0938108977 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.799790367788E-01 A.U. after 10 cycles Convg = 0.3328D-08 -V/T = 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.16D-02 Max=2.87D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.88D-03 Max=3.06D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.87D-04 Max=3.07D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.11D-05 Max=2.70D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.13D-06 Max=2.70D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.15D-07 Max=3.12D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.35D-08 Max=3.55D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.62D-09 Max=3.68D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.05 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 0.001964003 -0.000011581 -0.000111226 2 6 0.001964003 0.000011580 -0.000111226 3 1 0.000213267 0.000005553 -0.000044550 4 1 0.000118220 0.000006688 0.000029336 5 1 0.000118219 -0.000006688 0.000029336 6 1 0.000213267 -0.000005553 -0.000044550 7 6 -0.001315147 -0.000013434 0.000315800 8 6 -0.000727661 -0.000021049 -0.000181529 9 1 -0.000159080 0.000009027 0.000091680 10 1 -0.000084332 0.000001561 0.000000220 11 1 -0.000009270 -0.000017657 -0.000099731 12 6 -0.001315146 0.000013435 0.000315799 13 6 -0.000727662 0.000021049 -0.000181528 14 1 -0.000159078 -0.000009028 0.000091680 15 1 -0.000084331 -0.000001561 0.000000219 16 1 -0.000009271 0.000017657 -0.000099731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964003 RMS 0.000515423 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 5.73590 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.917880 -0.663584 -0.362699 2 6 0 1.917880 0.663584 -0.362699 3 1 0 2.332060 -1.257278 0.463172 4 1 0 1.498199 -1.257006 -1.186045 5 1 0 1.498199 1.257005 -1.186046 6 1 0 2.332060 1.257278 0.463171 7 6 0 -1.345838 -0.724485 -0.249866 8 6 0 -0.666598 -1.502362 0.597825 9 1 0 -1.968107 -1.184086 -1.039078 10 1 0 -0.704547 -2.597721 0.537159 11 1 0 -0.031751 -1.104207 1.400295 12 6 0 -1.345838 0.724485 -0.249866 13 6 0 -0.666598 1.502362 0.597825 14 1 0 -1.968106 1.184086 -1.039078 15 1 0 -0.704546 2.597721 0.537159 16 1 0 -0.031751 1.104207 1.400295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327168 0.000000 3 H 1.098216 2.131506 0.000000 4 H 1.098263 2.131360 1.848037 0.000000 5 H 2.131360 1.098263 3.120395 2.514011 0.000000 6 H 2.131506 1.098216 2.514556 3.120395 1.848037 7 C 3.266236 3.548425 3.784075 3.041144 3.590443 8 C 2.881958 3.506202 3.011668 2.815802 3.934799 9 H 3.978606 4.355716 4.555605 3.470186 4.242146 10 H 3.380496 4.280534 3.320127 3.101457 4.762398 11 H 2.665213 3.167695 2.547398 3.008862 3.821679 12 C 3.548425 3.266236 4.238247 3.590443 3.041144 13 C 3.506202 2.881958 4.077461 3.934799 2.815802 14 H 4.355716 3.978606 5.168021 4.242146 3.470186 15 H 4.280534 3.380496 4.907899 4.762398 3.101458 16 H 3.167695 2.665213 3.470218 3.821679 3.008863 6 7 8 9 10 6 H 0.000000 7 C 4.238247 0.000000 8 C 4.077462 1.336053 0.000000 9 H 5.168021 1.105127 2.115343 0.000000 10 H 4.907899 2.130651 1.097694 2.465658 0.000000 11 H 3.470218 2.143372 1.097960 3.115508 1.851551 12 C 3.784075 1.448970 2.477659 2.157016 3.473862 13 C 3.011668 2.477659 3.004723 3.404464 4.100707 14 H 4.555605 2.157016 3.404464 2.368172 4.287560 15 H 3.320126 3.473862 4.100707 4.287560 5.195442 16 H 2.547398 2.791768 2.800212 3.864750 3.860301 11 12 13 14 15 11 H 0.000000 12 C 2.791768 0.000000 13 C 2.800212 1.336053 0.000000 14 H 3.864750 1.105127 2.115343 0.000000 15 H 3.860301 2.130651 1.097694 2.465658 0.000000 16 H 2.208414 2.143372 1.097960 3.115508 1.851551 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0766249 2.6609939 1.8639347 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.8511430649 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.797064723247E-01 A.U. after 10 cycles Convg = 0.3369D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.14D-02 Max=2.86D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.85D-03 Max=3.20D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.83D-04 Max=3.04D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.06D-05 Max=2.68D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.08D-06 Max=2.67D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.14D-07 Max=3.09D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.31D-08 Max=3.56D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.57D-09 Max=3.66D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.05 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 0.001835756 -0.000014272 -0.000073666 2 6 0.001835756 0.000014271 -0.000073667 3 1 0.000203849 0.000006967 -0.000046407 4 1 0.000106458 0.000008008 0.000036739 5 1 0.000106458 -0.000008008 0.000036739 6 1 0.000203849 -0.000006967 -0.000046407 7 6 -0.001267672 -0.000018118 0.000316892 8 6 -0.000645392 -0.000009302 -0.000219738 9 1 -0.000152832 0.000009752 0.000095814 10 1 -0.000073722 0.000001718 -0.000004440 11 1 -0.000006445 -0.000017328 -0.000105194 12 6 -0.001267673 0.000018117 0.000316893 13 6 -0.000645391 0.000009302 -0.000219739 14 1 -0.000152833 -0.000009752 0.000095814 15 1 -0.000073723 -0.000001718 -0.000004439 16 1 -0.000006444 0.000017328 -0.000105193 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835756 RMS 0.000485381 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 5.98533 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.936819 -0.663530 -0.363306 2 6 0 1.936819 0.663530 -0.363306 3 1 0 2.358054 -1.257183 0.459033 4 1 0 1.509746 -1.257010 -1.182826 5 1 0 1.509746 1.257010 -1.182827 6 1 0 2.358054 1.257183 0.459033 7 6 0 -1.359100 -0.724511 -0.246551 8 6 0 -0.673125 -1.502673 0.595310 9 1 0 -1.989302 -1.183897 -1.029606 10 1 0 -0.713492 -2.598028 0.536068 11 1 0 -0.029025 -1.104782 1.390535 12 6 0 -1.359100 0.724511 -0.246551 13 6 0 -0.673125 1.502673 0.595311 14 1 0 -1.989302 1.183898 -1.029606 15 1 0 -0.713491 2.598028 0.536068 16 1 0 -0.029025 1.104781 1.390535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327061 0.000000 3 H 1.098228 2.131389 0.000000 4 H 1.098282 2.131310 1.848061 0.000000 5 H 2.131310 1.098282 3.120336 2.514020 0.000000 6 H 2.131389 1.098228 2.514366 3.120336 1.848061 7 C 3.298550 3.578179 3.820840 3.064383 3.610167 8 C 2.904292 3.524655 3.044156 2.826136 3.942404 9 H 4.016113 4.389917 4.595751 3.503164 4.269056 10 H 3.402249 4.297765 3.352342 3.113793 4.770608 11 H 2.671180 3.172921 2.566919 3.002195 3.816813 12 C 3.578179 3.298549 4.271088 3.610168 3.064383 13 C 3.524655 2.904292 4.101637 3.942404 2.826136 14 H 4.389917 4.016113 5.203309 4.269057 3.503164 15 H 4.297765 3.402249 4.929805 4.770608 3.113794 16 H 3.172921 2.671180 3.484928 3.816813 3.002196 6 7 8 9 10 6 H 0.000000 7 C 4.271088 0.000000 8 C 4.101637 1.335975 0.000000 9 H 5.203309 1.105155 2.115253 0.000000 10 H 4.929805 2.130580 1.097698 2.465521 0.000000 11 H 3.484928 2.143304 1.097982 3.115449 1.851592 12 C 3.820840 1.449021 2.477830 2.156931 3.473984 13 C 3.044156 2.477830 3.005346 3.404458 4.101328 14 H 4.595751 2.156931 3.404458 2.367795 4.287422 15 H 3.352341 3.473984 4.101328 4.287422 5.196056 16 H 2.566919 2.792034 2.801083 3.864947 3.861270 11 12 13 14 15 11 H 0.000000 12 C 2.792034 0.000000 13 C 2.801083 1.335975 0.000000 14 H 3.864947 1.105155 2.115253 0.000000 15 H 3.861270 2.130580 1.097698 2.465521 0.000000 16 H 2.209563 2.143304 1.097982 3.115449 1.851592 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836383 2.6180918 1.8410033 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.6162554082 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.794483626297E-01 A.U. after 10 cycles Convg = 0.3254D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.12D-02 Max=2.84D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.83D-03 Max=3.31D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.80D-04 Max=3.01D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.01D-05 Max=2.67D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.04D-06 Max=2.63D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.14D-07 Max=3.07D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.28D-08 Max=3.56D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.52D-09 Max=3.65D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.06 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 0.001721812 -0.000017550 -0.000042006 2 6 0.001721811 0.000017550 -0.000042005 3 1 0.000195609 0.000008783 -0.000049795 4 1 0.000095700 0.000009745 0.000044858 5 1 0.000095700 -0.000009745 0.000044858 6 1 0.000195609 -0.000008783 -0.000049795 7 6 -0.001220692 -0.000022778 0.000317379 8 6 -0.000576468 0.000000723 -0.000251702 9 1 -0.000146263 0.000010513 0.000099538 10 1 -0.000064994 0.000001908 -0.000008178 11 1 -0.000004704 -0.000017214 -0.000110094 12 6 -0.001220691 0.000022779 0.000317378 13 6 -0.000576469 -0.000000723 -0.000251701 14 1 -0.000146262 -0.000010514 0.000099539 15 1 -0.000064993 -0.000001908 -0.000008179 16 1 -0.000004706 0.000017214 -0.000110094 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721812 RMS 0.000458891 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.23477 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.955526 -0.663483 -0.363618 2 6 0 1.955526 0.663483 -0.363618 3 1 0 2.384709 -1.257098 0.454646 4 1 0 1.520271 -1.257011 -1.178818 5 1 0 1.520271 1.257010 -1.178818 6 1 0 2.384709 1.257098 0.454646 7 6 0 -1.372562 -0.724532 -0.243097 8 6 0 -0.679246 -1.502955 0.592374 9 1 0 -2.011070 -1.183724 -1.019546 10 1 0 -0.721833 -2.598302 0.534482 11 1 0 -0.025672 -1.105315 1.379992 12 6 0 -1.372562 0.724533 -0.243097 13 6 0 -0.679245 1.502955 0.592374 14 1 0 -2.011070 1.183724 -1.019545 15 1 0 -0.721833 2.598302 0.534482 16 1 0 -0.025672 1.105314 1.379992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326966 0.000000 3 H 1.098241 2.131287 0.000000 4 H 1.098305 2.131266 1.848096 0.000000 5 H 2.131266 1.098305 3.120288 2.514021 0.000000 6 H 2.131287 1.098241 2.514195 3.120288 1.848096 7 C 3.330828 3.607946 3.858439 3.086679 3.629128 8 C 2.925860 3.542512 3.076887 2.834692 3.948722 9 H 4.053983 4.424511 4.636971 3.535691 4.295687 10 H 3.423209 4.314403 3.384643 3.124338 4.777642 11 H 2.675918 3.177100 2.586356 2.993402 3.810253 12 C 3.607946 3.330828 4.304740 3.629128 3.086679 13 C 3.542512 2.925860 4.126097 3.948722 2.834693 14 H 4.424511 4.053983 5.239630 4.295687 3.535691 15 H 4.314403 3.423209 4.951877 4.777642 3.124339 16 H 3.177100 2.675918 3.499599 3.810253 2.993403 6 7 8 9 10 6 H 0.000000 7 C 4.304740 0.000000 8 C 4.126097 1.335905 0.000000 9 H 5.239630 1.105180 2.115171 0.000000 10 H 4.951877 2.130514 1.097702 2.465393 0.000000 11 H 3.499599 2.143251 1.098007 3.115403 1.851631 12 C 3.858439 1.449065 2.477983 2.156852 3.474091 13 C 3.076886 2.477983 3.005910 3.404451 4.101887 14 H 4.636971 2.156852 3.404451 2.367448 4.287290 15 H 3.384643 3.474091 4.101887 4.287290 5.196604 16 H 2.586356 2.792287 2.801887 3.865137 3.862163 11 12 13 14 15 11 H 0.000000 12 C 2.792288 0.000000 13 C 2.801887 1.335905 0.000000 14 H 3.865137 1.105180 2.115171 0.000000 15 H 3.862163 2.130514 1.097702 2.465393 0.000000 16 H 2.210629 2.143251 1.098007 3.115403 1.851631 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0915064 2.5767472 1.8185954 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.3891246815 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.792030002472E-01 A.U. after 10 cycles Convg = 0.4114D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.10D-02 Max=2.83D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.81D-03 Max=3.38D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.76D-04 Max=2.99D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.97D-05 Max=2.65D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.01D-06 Max=2.60D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.14D-07 Max=3.03D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.24D-08 Max=3.56D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.48D-09 Max=3.64D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.08 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 0.001619073 -0.000021652 -0.000014696 2 6 0.001619074 0.000021652 -0.000014697 3 1 0.000188171 0.000011118 -0.000054860 4 1 0.000085879 0.000012014 0.000054051 5 1 0.000085880 -0.000012014 0.000054051 6 1 0.000188171 -0.000011118 -0.000054860 7 6 -0.001174515 -0.000027370 0.000317378 8 6 -0.000517668 0.000009638 -0.000279021 9 1 -0.000139478 0.000011288 0.000102921 10 1 -0.000057643 0.000002124 -0.000011244 11 1 -0.000003819 -0.000017222 -0.000114529 12 6 -0.001174516 0.000027369 0.000317380 13 6 -0.000517667 -0.000009638 -0.000279022 14 1 -0.000139479 -0.000011287 0.000102921 15 1 -0.000057644 -0.000002124 -0.000011244 16 1 -0.000003817 0.000017222 -0.000114529 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619074 RMS 0.000435173 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.48421 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.973986 -0.663441 -0.363646 2 6 0 1.973986 0.663441 -0.363646 3 1 0 2.412109 -1.257023 0.449911 4 1 0 1.529633 -1.257007 -1.173931 5 1 0 1.529633 1.257007 -1.173931 6 1 0 2.412109 1.257023 0.449911 7 6 0 -1.386176 -0.724551 -0.239514 8 6 0 -0.684986 -1.503212 0.589035 9 1 0 -2.033318 -1.183564 -1.008922 10 1 0 -0.729629 -2.598548 0.532438 11 1 0 -0.021740 -1.105810 1.368687 12 6 0 -1.386176 0.724551 -0.239514 13 6 0 -0.684986 1.503212 0.589035 14 1 0 -2.033318 1.183565 -1.008922 15 1 0 -0.729628 2.598548 0.532439 16 1 0 -0.021740 1.105810 1.368687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326882 0.000000 3 H 1.098256 2.131199 0.000000 4 H 1.098331 2.131228 1.848142 0.000000 5 H 2.131228 1.098331 3.120252 2.514014 0.000000 6 H 2.131199 1.098256 2.514046 3.120252 1.848142 7 C 3.363009 3.637666 3.896896 3.107827 3.647143 8 C 2.946684 3.559791 3.109978 2.841338 3.953656 9 H 4.092114 4.459405 4.679254 3.567526 4.321833 10 H 3.443419 4.330481 3.417165 3.133000 4.783436 11 H 2.679475 3.180275 2.605885 2.982369 3.801917 12 C 3.637666 3.363009 4.339229 3.647143 3.107827 13 C 3.559791 2.946684 4.150933 3.953656 2.841338 14 H 4.459405 4.092114 5.276977 4.321833 3.567526 15 H 4.330481 3.443419 4.974209 4.783436 3.133001 16 H 3.180275 2.679475 3.514363 3.801916 2.982369 6 7 8 9 10 6 H 0.000000 7 C 4.339229 0.000000 8 C 4.150933 1.335842 0.000000 9 H 5.276977 1.105204 2.115098 0.000000 10 H 4.974209 2.130453 1.097706 2.465274 0.000000 11 H 3.514364 2.143211 1.098034 3.115367 1.851670 12 C 3.896896 1.449102 2.478122 2.156777 3.474184 13 C 3.109978 2.478122 3.006423 3.404443 4.102393 14 H 4.679254 2.156777 3.404443 2.367129 4.287164 15 H 3.417165 3.474184 4.102393 4.287164 5.197096 16 H 2.605885 2.792529 2.802632 3.865321 3.862989 11 12 13 14 15 11 H 0.000000 12 C 2.792529 0.000000 13 C 2.802632 1.335842 0.000000 14 H 3.865321 1.105204 2.115098 0.000000 15 H 3.862989 2.130453 1.097706 2.465274 0.000000 16 H 2.211620 2.143211 1.098034 3.115367 1.851670 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1002084 2.5369263 1.7967188 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.1698140811 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.789690088797E-01 A.U. after 10 cycles Convg = 0.3912D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.09D-02 Max=2.81D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.79D-03 Max=3.41D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.73D-04 Max=2.96D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.93D-05 Max=2.64D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.97D-06 Max=2.56D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.13D-07 Max=2.99D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.20D-08 Max=3.55D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.42D-09 Max=3.62D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.10 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 0.001525287 -0.000026869 0.000009393 2 6 0.001525286 0.000026869 0.000009394 3 1 0.000181176 0.000014125 -0.000061851 4 1 0.000077028 0.000014968 0.000064726 5 1 0.000077027 -0.000014968 0.000064726 6 1 0.000181176 -0.000014125 -0.000061851 7 6 -0.001129305 -0.000031876 0.000317018 8 6 -0.000466690 0.000017781 -0.000302909 9 1 -0.000132559 0.000012063 0.000106024 10 1 -0.000051332 0.000002356 -0.000013820 11 1 -0.000003604 -0.000017304 -0.000118581 12 6 -0.001129304 0.000031877 0.000317016 13 6 -0.000466691 -0.000017781 -0.000302908 14 1 -0.000132557 -0.000012064 0.000106024 15 1 -0.000051331 -0.000002356 -0.000013820 16 1 -0.000003606 0.000017304 -0.000118581 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525287 RMS 0.000413692 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.73365 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.992179 -0.663404 -0.363396 2 6 0 1.992179 0.663404 -0.363397 3 1 0 2.440351 -1.256958 0.444713 4 1 0 1.537677 -1.256999 -1.168055 5 1 0 1.537677 1.256998 -1.168056 6 1 0 2.440351 1.256958 0.444713 7 6 0 -1.399899 -0.724567 -0.235810 8 6 0 -0.690365 -1.503445 0.585307 9 1 0 -2.055964 -1.183417 -0.997755 10 1 0 -0.736917 -2.598770 0.529963 11 1 0 -0.017273 -1.106271 1.356634 12 6 0 -1.399898 0.724567 -0.235810 13 6 0 -0.690365 1.503445 0.585307 14 1 0 -2.055964 1.183418 -0.997755 15 1 0 -0.736917 2.598770 0.529963 16 1 0 -0.017273 1.106271 1.356634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326808 0.000000 3 H 1.098274 2.131124 0.000000 4 H 1.098363 2.131195 1.848200 0.000000 5 H 2.131195 1.098363 3.120228 2.513997 0.000000 6 H 2.131124 1.098274 2.513916 3.120228 1.848200 7 C 3.395027 3.667279 3.936251 3.127605 3.664019 8 C 2.966774 3.576495 3.143550 2.845907 3.957082 9 H 4.130410 4.494510 4.722602 3.598427 4.347285 10 H 3.462903 4.346014 3.450038 3.139649 4.787900 11 H 2.681890 3.182476 2.625685 2.968947 3.791697 12 C 3.667279 3.395027 4.374594 3.664019 3.127605 13 C 3.576495 2.966774 4.176239 3.957082 2.845907 14 H 4.494510 4.130410 5.315355 4.347285 3.598426 15 H 4.346013 3.462903 4.996892 4.787901 3.139649 16 H 3.182476 2.681890 3.529358 3.791697 2.968947 6 7 8 9 10 6 H 0.000000 7 C 4.374594 0.000000 8 C 4.176239 1.335785 0.000000 9 H 5.315355 1.105226 2.115033 0.000000 10 H 4.996893 2.130396 1.097709 2.465163 0.000000 11 H 3.529358 2.143182 1.098064 3.115342 1.851709 12 C 3.936250 1.449135 2.478248 2.156708 3.474266 13 C 3.143550 2.478248 3.006890 3.404435 4.102852 14 H 4.722602 2.156708 3.404435 2.366835 4.287044 15 H 3.450037 3.474266 4.102852 4.287044 5.197539 16 H 2.625685 2.792758 2.803322 3.865499 3.863754 11 12 13 14 15 11 H 0.000000 12 C 2.792759 0.000000 13 C 2.803322 1.335785 0.000000 14 H 3.865499 1.105226 2.115033 0.000000 15 H 3.863754 2.130396 1.097709 2.465163 0.000000 16 H 2.212542 2.143182 1.098064 3.115342 1.851709 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1097397 2.4986048 1.7753834 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9584799113 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.787452283212E-01 A.U. after 10 cycles Convg = 0.3976D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.07D-02 Max=2.80D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.77D-03 Max=3.43D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.71D-04 Max=2.95D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.90D-05 Max=2.63D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.94D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.13D-07 Max=2.97D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.16D-08 Max=3.55D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.37D-09 Max=3.61D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.12 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 0.001438828 -0.000033556 0.000031080 2 6 0.001438829 0.000033556 0.000031079 3 1 0.000174248 0.000017999 -0.000071119 4 1 0.000069290 0.000018802 0.000077349 5 1 0.000069291 -0.000018802 0.000077349 6 1 0.000174249 -0.000017999 -0.000071119 7 6 -0.001085151 -0.000036298 0.000316399 8 6 -0.000421907 0.000025339 -0.000324258 9 1 -0.000125555 0.000012835 0.000108888 10 1 -0.000045821 0.000002597 -0.000016041 11 1 -0.000003934 -0.000017432 -0.000122298 12 6 -0.001085152 0.000036296 0.000316401 13 6 -0.000421906 -0.000025338 -0.000324259 14 1 -0.000125556 -0.000012834 0.000108887 15 1 -0.000045822 -0.000002596 -0.000016040 16 1 -0.000003931 0.000017431 -0.000122298 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438829 RMS 0.000394092 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.98309 # 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 2.010082 -0.663371 -0.362873 2 6 0 2.010082 0.663371 -0.362873 3 1 0 2.469536 -1.256904 0.438921 4 1 0 1.544235 -1.256985 -1.161056 5 1 0 1.544236 1.256984 -1.161057 6 1 0 2.469537 1.256904 0.438921 7 6 0 -1.413688 -0.724581 -0.231994 8 6 0 -0.695396 -1.503657 0.581200 9 1 0 -2.078928 -1.183282 -0.986064 10 1 0 -0.743727 -2.598969 0.527074 11 1 0 -0.012311 -1.106697 1.343849 12 6 0 -1.413688 0.724582 -0.231994 13 6 0 -0.695396 1.503657 0.581200 14 1 0 -2.078928 1.183283 -0.986064 15 1 0 -0.743727 2.598969 0.527075 16 1 0 -0.012310 1.106697 1.343849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326743 0.000000 3 H 1.098295 2.131063 0.000000 4 H 1.098402 2.131168 1.848273 0.000000 5 H 2.131168 1.098402 3.120216 2.513969 0.000000 6 H 2.131063 1.098295 2.513807 3.120216 1.848273 7 C 3.426818 3.696721 3.976547 3.145779 3.679548 8 C 2.986129 3.592618 3.177724 2.848202 3.958858 9 H 4.168774 4.529735 4.767025 3.628136 4.371823 10 H 3.481668 4.361002 3.483385 3.144118 4.790922 11 H 2.683190 3.183726 2.645944 2.952960 3.779468 12 C 3.696721 3.426818 4.410878 3.679548 3.145779 13 C 3.592618 2.986129 4.202111 3.958858 2.848203 14 H 4.529735 4.168774 5.354775 4.371823 3.628136 15 H 4.361002 3.481668 5.020019 4.790922 3.144119 16 H 3.183726 2.683190 3.544724 3.779468 2.952960 6 7 8 9 10 6 H 0.000000 7 C 4.410878 0.000000 8 C 4.202112 1.335735 0.000000 9 H 5.354775 1.105247 2.114974 0.000000 10 H 5.020019 2.130343 1.097713 2.465059 0.000000 11 H 3.544724 2.143164 1.098096 3.115327 1.851746 12 C 3.976547 1.449163 2.478362 2.156643 3.474338 13 C 3.177724 2.478362 3.007315 3.404427 4.103268 14 H 4.767025 2.156643 3.404427 2.366565 4.286931 15 H 3.483385 3.474338 4.103268 4.286931 5.197938 16 H 2.645944 2.792977 2.803960 3.865670 3.864460 11 12 13 14 15 11 H 0.000000 12 C 2.792977 0.000000 13 C 2.803960 1.335735 0.000000 14 H 3.865670 1.105247 2.114974 0.000000 15 H 3.864460 2.130343 1.097713 2.465059 0.000000 16 H 2.213395 2.143164 1.098096 3.115327 1.851746 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1201058 2.4617687 1.7546020 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7553681451 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.785306311784E-01 A.U. after 10 cycles Convg = 0.5185D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.05D-02 Max=2.78D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.75D-03 Max=3.44D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.69D-04 Max=2.93D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.87D-05 Max=2.62D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.91D-06 Max=2.50D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.13D-07 Max=2.97D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.11D-08 Max=3.54D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.31D-09 Max=3.60D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.15 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 0.001358580 -0.000042143 0.000050921 2 6 0.001358579 0.000042143 0.000050922 3 1 0.000166956 0.000022979 -0.000083110 4 1 0.000062941 0.000023762 0.000092442 5 1 0.000062940 -0.000023762 0.000092442 6 1 0.000166955 -0.000022980 -0.000083111 7 6 -0.001042103 -0.000040618 0.000315582 8 6 -0.000382212 0.000032408 -0.000343666 9 1 -0.000118520 0.000013591 0.000111521 10 1 -0.000040948 0.000002836 -0.000018005 11 1 -0.000004692 -0.000017578 -0.000125683 12 6 -0.001042101 0.000040620 0.000315581 13 6 -0.000382213 -0.000032409 -0.000343666 14 1 -0.000118518 -0.000013591 0.000111521 15 1 -0.000040947 -0.000002837 -0.000018005 16 1 -0.000004695 0.000017578 -0.000125684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358580 RMS 0.000376151 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 7.23252 # 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 2.027666 -0.663343 -0.362076 2 6 0 2.027666 0.663342 -0.362076 3 1 0 2.499769 -1.256860 0.432383 4 1 0 1.549133 -1.256965 -1.152778 5 1 0 1.549133 1.256964 -1.152778 6 1 0 2.499769 1.256859 0.432382 7 6 0 -1.427502 -0.724594 -0.228074 8 6 0 -0.700090 -1.503850 0.576723 9 1 0 -2.102128 -1.183158 -0.973872 10 1 0 -0.750077 -2.599148 0.523786 11 1 0 -0.006895 -1.107091 1.330351 12 6 0 -1.427502 0.724594 -0.228074 13 6 0 -0.700090 1.503850 0.576723 14 1 0 -2.102128 1.183159 -0.973872 15 1 0 -0.750077 2.599148 0.523786 16 1 0 -0.006895 1.107090 1.330351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326685 0.000000 3 H 1.098321 2.131014 0.000000 4 H 1.098449 2.131146 1.848362 0.000000 5 H 2.131146 1.098449 3.120217 2.513930 0.000000 6 H 2.131014 1.098321 2.513719 3.120217 1.848362 7 C 3.458308 3.725924 4.017832 3.162096 3.693509 8 C 3.004737 3.608146 3.212622 2.848004 3.958822 9 H 4.207101 4.564981 4.812530 3.656386 4.395215 10 H 3.499707 4.375438 3.517328 3.146218 4.792373 11 H 2.683404 3.184051 2.666860 2.934214 3.765091 12 C 3.725924 3.458308 4.448126 3.693509 3.162096 13 C 3.608146 3.004737 4.228646 3.958822 2.848004 14 H 4.564981 4.207101 5.395248 4.395215 3.656386 15 H 4.375437 3.499707 5.043674 4.792373 3.146218 16 H 3.184051 2.683404 3.560614 3.765091 2.934214 6 7 8 9 10 6 H 0.000000 7 C 4.448126 0.000000 8 C 4.228646 1.335690 0.000000 9 H 5.395247 1.105267 2.114923 0.000000 10 H 5.043675 2.130294 1.097716 2.464964 0.000000 11 H 3.560614 2.143156 1.098131 3.115321 1.851784 12 C 4.017831 1.449188 2.478465 2.156584 3.474401 13 C 3.212621 2.478465 3.007699 3.404419 4.103644 14 H 4.812529 2.156584 3.404419 2.366317 4.286824 15 H 3.517328 3.474401 4.103644 4.286824 5.198297 16 H 2.666860 2.793185 2.804547 3.865835 3.865110 11 12 13 14 15 11 H 0.000000 12 C 2.793185 0.000000 13 C 2.804547 1.335690 0.000000 14 H 3.865835 1.105267 2.114923 0.000000 15 H 3.865110 2.130294 1.097716 2.464964 0.000000 16 H 2.214181 2.143156 1.098131 3.115321 1.851784 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1313167 2.4264130 1.7343910 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5608019049 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.783242677395E-01 A.U. after 10 cycles Convg = 0.5358D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.04D-02 Max=2.77D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.73D-03 Max=3.43D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.66D-04 Max=2.91D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.84D-05 Max=2.61D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.89D-06 Max=2.49D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.12D-07 Max=2.97D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.07D-08 Max=3.53D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.25D-09 Max=3.58D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.18 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 0.001283805 -0.000053138 0.000069265 2 6 0.001283805 0.000053138 0.000069262 3 1 0.000158774 0.000029354 -0.000098346 4 1 0.000058407 0.000030138 0.000110566 5 1 0.000058408 -0.000030138 0.000110566 6 1 0.000158775 -0.000029354 -0.000098345 7 6 -0.001000187 -0.000044796 0.000314551 8 6 -0.000346902 0.000039008 -0.000361467 9 1 -0.000111498 0.000014316 0.000113888 10 1 -0.000036599 0.000003067 -0.000019779 11 1 -0.000005801 -0.000017710 -0.000128676 12 6 -0.001000188 0.000044794 0.000314552 13 6 -0.000346900 -0.000039007 -0.000361468 14 1 -0.000111500 -0.000014315 0.000113887 15 1 -0.000036600 -0.000003067 -0.000019779 16 1 -0.000005798 0.000017710 -0.000128675 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283805 RMS 0.000359755 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 7.48196 # 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 2.044898 -0.663317 -0.361008 2 6 0 2.044898 0.663317 -0.361008 3 1 0 2.531146 -1.256826 0.424922 4 1 0 1.552198 -1.256938 -1.143041 5 1 0 1.552198 1.256938 -1.143042 6 1 0 2.531146 1.256826 0.424921 7 6 0 -1.441294 -0.724605 -0.224062 8 6 0 -0.704455 -1.504023 0.571888 9 1 0 -2.125473 -1.183045 -0.961210 10 1 0 -0.755981 -2.599309 0.520110 11 1 0 -0.001078 -1.107451 1.316174 12 6 0 -1.441294 0.724606 -0.224062 13 6 0 -0.704455 1.504023 0.571888 14 1 0 -2.125473 1.183045 -0.961210 15 1 0 -0.755981 2.599309 0.520110 16 1 0 -0.001078 1.107450 1.316174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326635 0.000000 3 H 1.098351 2.130979 0.000000 4 H 1.098506 2.131129 1.848472 0.000000 5 H 2.131129 1.098506 3.120234 2.513876 0.000000 6 H 2.130979 1.098351 2.513652 3.120234 1.848472 7 C 3.489419 3.754813 4.060137 3.176302 3.705675 8 C 3.022585 3.623065 3.248356 2.845086 3.956813 9 H 4.245274 4.600140 4.859105 3.682904 4.417220 10 H 3.517009 4.389308 3.551975 3.145746 4.792118 11 H 2.682576 3.183485 2.688643 2.912517 3.748432 12 C 3.754813 3.489419 4.486371 3.705675 3.176302 13 C 3.623065 3.022585 4.255937 3.956813 2.845086 14 H 4.600140 4.245274 5.436766 4.417221 3.682904 15 H 4.389308 3.517010 5.067942 4.792119 3.145747 16 H 3.183485 2.682576 3.577190 3.748432 2.912517 6 7 8 9 10 6 H 0.000000 7 C 4.486371 0.000000 8 C 4.255937 1.335649 0.000000 9 H 5.436766 1.105285 2.114877 0.000000 10 H 5.067943 2.130248 1.097719 2.464877 0.000000 11 H 3.577191 2.143156 1.098167 3.115324 1.851820 12 C 4.060137 1.449211 2.478558 2.156529 3.474457 13 C 3.248356 2.478558 3.008046 3.404411 4.103982 14 H 4.859105 2.156529 3.404411 2.366090 4.286725 15 H 3.551975 3.474457 4.103982 4.286725 5.198617 16 H 2.688643 2.793381 2.805084 3.865993 3.865703 11 12 13 14 15 11 H 0.000000 12 C 2.793381 0.000000 13 C 2.805084 1.335649 0.000000 14 H 3.865993 1.105285 2.114877 0.000000 15 H 3.865703 2.130248 1.097719 2.464877 0.000000 16 H 2.214901 2.143156 1.098167 3.115324 1.851820 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1433807 2.3925372 1.7147691 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.3751445948 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.781252265640E-01 A.U. after 10 cycles Convg = 0.6481D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=2.75D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.72D-03 Max=3.42D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.64D-04 Max=2.90D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.82D-05 Max=2.60D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.87D-06 Max=2.48D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.11D-07 Max=2.96D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.01D-08 Max=3.51D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.19D-09 Max=3.57D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.21 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 0.001214101 -0.000067088 0.000086243 2 6 0.001214102 0.000067088 0.000086243 3 1 0.000149076 0.000037432 -0.000117357 4 1 0.000056285 0.000038247 0.000132255 5 1 0.000056284 -0.000038247 0.000132254 6 1 0.000149075 -0.000037433 -0.000117358 7 6 -0.000959420 -0.000048736 0.000313218 8 6 -0.000315608 0.000045083 -0.000377708 9 1 -0.000104557 0.000014978 0.000115888 10 1 -0.000032710 0.000003277 -0.000021406 11 1 -0.000007166 -0.000017786 -0.000131131 12 6 -0.000959417 0.000048739 0.000313215 13 6 -0.000315611 -0.000045085 -0.000377706 14 1 -0.000104555 -0.000014979 0.000115889 15 1 -0.000032708 -0.000003277 -0.000021406 16 1 -0.000007170 0.000017786 -0.000131132 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214102 RMS 0.000344871 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 7.73139 # 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 2.061747 -0.663295 -0.359674 2 6 0 2.061747 0.663295 -0.359674 3 1 0 2.563745 -1.256804 0.416341 4 1 0 1.553278 -1.256903 -1.131658 5 1 0 1.553278 1.256902 -1.131658 6 1 0 2.563745 1.256804 0.416341 7 6 0 -1.455014 -0.724616 -0.219971 8 6 0 -0.708506 -1.504178 0.566712 9 1 0 -2.148857 -1.182942 -0.948126 10 1 0 -0.761453 -2.599451 0.516060 11 1 0 0.005071 -1.107777 1.301374 12 6 0 -1.455013 0.724616 -0.219971 13 6 0 -0.708505 1.504178 0.566712 14 1 0 -2.148857 1.182942 -0.948126 15 1 0 -0.761452 2.599451 0.516060 16 1 0 0.005071 1.107777 1.301375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326591 0.000000 3 H 1.098387 2.130958 0.000000 4 H 1.098576 2.131117 1.848606 0.000000 5 H 2.131117 1.098576 3.120266 2.513805 0.000000 6 H 2.130958 1.098387 2.513607 3.120266 1.848606 7 C 3.520068 3.783308 4.103478 3.188153 3.715832 8 C 3.039666 3.637366 3.285031 2.839237 3.952681 9 H 4.283164 4.635089 4.906714 3.707419 4.437604 10 H 3.533563 4.402599 3.587420 3.142513 4.790033 11 H 2.680776 3.182090 2.711513 2.887703 3.729383 12 C 3.783308 3.520068 4.525631 3.715832 3.188153 13 C 3.637366 3.039666 4.284069 3.952681 2.839237 14 H 4.635089 4.283163 5.479301 4.437604 3.707419 15 H 4.402599 3.533563 5.092895 4.790033 3.142513 16 H 3.182090 2.680777 3.594626 3.729383 2.887703 6 7 8 9 10 6 H 0.000000 7 C 4.525631 0.000000 8 C 4.284070 1.335612 0.000000 9 H 5.479301 1.105302 2.114838 0.000000 10 H 5.092896 2.130205 1.097722 2.464798 0.000000 11 H 3.594626 2.143164 1.098205 3.115334 1.851856 12 C 4.103478 1.449232 2.478642 2.156480 3.474506 13 C 3.285030 2.478642 3.008356 3.404403 4.104284 14 H 4.906713 2.156480 3.404403 2.365884 4.286634 15 H 3.587420 3.474506 4.104284 4.286634 5.198903 16 H 2.711514 2.793564 2.805571 3.866142 3.866241 11 12 13 14 15 11 H 0.000000 12 C 2.793564 0.000000 13 C 2.805571 1.335612 0.000000 14 H 3.866142 1.105302 2.114838 0.000000 15 H 3.866241 2.130205 1.097722 2.464798 0.000000 16 H 2.215554 2.143164 1.098205 3.115334 1.851856 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1562956 2.3601385 1.6957545 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1987392891 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.779326201291E-01 A.U. after 10 cycles Convg = 0.6375D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=2.73D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.70D-03 Max=3.40D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.63D-04 Max=2.89D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.80D-05 Max=2.59D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.85D-06 Max=2.48D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.10D-07 Max=2.95D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.96D-08 Max=3.50D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.13D-09 Max=3.56D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.25 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 0.001149349 -0.000084514 0.000101789 2 6 0.001149349 0.000084514 0.000101787 3 1 0.000137106 0.000047519 -0.000140587 4 1 0.000057335 0.000048385 0.000157897 5 1 0.000057336 -0.000048385 0.000157897 6 1 0.000137107 -0.000047519 -0.000140586 7 6 -0.000919787 -0.000052296 0.000311369 8 6 -0.000288281 0.000050499 -0.000392113 9 1 -0.000097768 0.000015535 0.000117359 10 1 -0.000029243 0.000003453 -0.000022901 11 1 -0.000008712 -0.000017744 -0.000132814 12 6 -0.000919788 0.000052293 0.000311371 13 6 -0.000288279 -0.000050497 -0.000392113 14 1 -0.000097771 -0.000015534 0.000117358 15 1 -0.000029245 -0.000003453 -0.000022901 16 1 -0.000008708 0.000017744 -0.000132813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149349 RMS 0.000331536 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 7.98081 # 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 2.078185 -0.663276 -0.358088 2 6 0 2.078185 0.663276 -0.358088 3 1 0 2.597611 -1.256793 0.406425 4 1 0 1.552270 -1.256857 -1.118435 5 1 0 1.552270 1.256856 -1.118436 6 1 0 2.597611 1.256793 0.406425 7 6 0 -1.468608 -0.724626 -0.215820 8 6 0 -0.712264 -1.504315 0.561226 9 1 0 -2.172158 -1.182849 -0.934690 10 1 0 -0.766509 -2.599577 0.511658 11 1 0 0.011457 -1.108070 1.286041 12 6 0 -1.468608 0.724626 -0.215820 13 6 0 -0.712263 1.504315 0.561226 14 1 0 -2.172158 1.182850 -0.934689 15 1 0 -0.766509 2.599577 0.511658 16 1 0 0.011457 1.108070 1.286041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326552 0.000000 3 H 1.098429 2.130950 0.000000 4 H 1.098659 2.131108 1.848766 0.000000 5 H 2.131108 1.098659 3.120316 2.513713 0.000000 6 H 2.130950 1.098429 2.513586 3.120316 1.848766 7 C 3.550175 3.811332 4.147834 3.197450 3.723800 8 C 3.055992 3.651054 3.322725 2.830302 3.946320 9 H 4.320629 4.669696 4.955275 3.729692 4.456152 10 H 3.549367 4.415309 3.623734 3.136374 4.786023 11 H 2.678128 3.179967 2.735697 2.859677 3.707896 12 C 3.811332 3.550175 4.565889 3.723801 3.197450 13 C 3.651054 3.055992 4.313114 3.946320 2.830303 14 H 4.669696 4.320629 5.522783 4.456152 3.729692 15 H 4.415309 3.549367 5.118590 4.786024 3.136374 16 H 3.179967 2.678127 3.613100 3.707895 2.859677 6 7 8 9 10 6 H 0.000000 7 C 4.565889 0.000000 8 C 4.313114 1.335580 0.000000 9 H 5.522783 1.105316 2.114804 0.000000 10 H 5.118591 2.130167 1.097724 2.464728 0.000000 11 H 3.613100 2.143177 1.098243 3.115350 1.851890 12 C 4.147834 1.449252 2.478717 2.156436 3.474549 13 C 3.322725 2.478717 3.008630 3.404395 4.104550 14 H 4.955275 2.156436 3.404395 2.365699 4.286551 15 H 3.623734 3.474549 4.104550 4.286551 5.199155 16 H 2.735696 2.793734 2.806008 3.866281 3.866723 11 12 13 14 15 11 H 0.000000 12 C 2.793734 0.000000 13 C 2.806008 1.335580 0.000000 14 H 3.866281 1.105316 2.114804 0.000000 15 H 3.866723 2.130167 1.097724 2.464728 0.000000 16 H 2.216139 2.143177 1.098243 3.115350 1.851890 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1700390 2.3291998 1.6773609 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0318111575 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.777455946269E-01 A.U. after 10 cycles Convg = 0.6026D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.99D-02 Max=2.71D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.69D-03 Max=3.38D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.61D-04 Max=2.88D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.78D-05 Max=2.59D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.83D-06 Max=2.47D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.08D-07 Max=2.94D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.90D-08 Max=3.48D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.07D-09 Max=3.54D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.28 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 0.001089697 -0.000105769 0.000115597 2 6 0.001089697 0.000105768 0.000115600 3 1 0.000122060 0.000059822 -0.000168184 4 1 0.000062427 0.000060749 0.000187533 5 1 0.000062425 -0.000060749 0.000187532 6 1 0.000122058 -0.000059822 -0.000168184 7 6 -0.000881256 -0.000055249 0.000308682 8 6 -0.000265153 0.000055032 -0.000404040 9 1 -0.000091240 0.000015922 0.000118049 10 1 -0.000026203 0.000003578 -0.000024254 11 1 -0.000010330 -0.000017512 -0.000133383 12 6 -0.000881256 0.000055253 0.000308681 13 6 -0.000265154 -0.000055034 -0.000404040 14 1 -0.000091236 -0.000015923 0.000118050 15 1 -0.000026200 -0.000003578 -0.000024254 16 1 -0.000010334 0.000017512 -0.000133384 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089697 RMS 0.000319834 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 8.23024 # 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 2.094200 -0.663259 -0.356273 2 6 0 2.094200 0.663259 -0.356273 3 1 0 2.632740 -1.256795 0.394955 4 1 0 1.549154 -1.256797 -1.103204 5 1 0 1.549154 1.256797 -1.103204 6 1 0 2.632740 1.256795 0.394955 7 6 0 -1.482023 -0.724635 -0.211633 8 6 0 -0.715767 -1.504435 0.555476 9 1 0 -2.195236 -1.182767 -0.920995 10 1 0 -0.771179 -2.599687 0.506935 11 1 0 0.017950 -1.108328 1.270306 12 6 0 -1.482023 0.724635 -0.211633 13 6 0 -0.715767 1.504435 0.555477 14 1 0 -2.195235 1.182768 -0.920996 15 1 0 -0.771178 2.599687 0.506935 16 1 0 0.017950 1.108327 1.270306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326518 0.000000 3 H 1.098478 2.130956 0.000000 4 H 1.098758 2.131102 1.848956 0.000000 5 H 2.131102 1.098758 3.120382 2.513594 0.000000 6 H 2.130956 1.098478 2.513590 3.120382 1.848956 7 C 3.579672 3.838820 4.193139 3.204079 3.729477 8 C 3.071608 3.664164 3.361487 2.818228 3.937701 9 H 4.357529 4.703826 5.004653 3.749551 4.472709 10 H 3.564446 4.427453 3.660951 3.127274 4.780058 11 H 2.674819 3.177277 2.761414 2.828459 3.684013 12 C 3.838820 3.579672 4.607091 3.729478 3.204079 13 C 3.664164 3.071608 4.343116 3.937701 2.818229 14 H 4.703826 4.357528 5.567094 4.472709 3.749550 15 H 4.427453 3.564446 5.145061 4.780059 3.127274 16 H 3.177277 2.674820 3.632791 3.684013 2.828459 6 7 8 9 10 6 H 0.000000 7 C 4.607091 0.000000 8 C 4.343116 1.335550 0.000000 9 H 5.567094 1.105329 2.114773 0.000000 10 H 5.145061 2.130131 1.097727 2.464667 0.000000 11 H 3.632791 2.143194 1.098282 3.115370 1.851921 12 C 4.193139 1.449271 2.478782 2.156398 3.474588 13 C 3.361486 2.478782 3.008870 3.404387 4.104783 14 H 5.004652 2.156398 3.404387 2.365535 4.286477 15 H 3.660950 3.474588 4.104783 4.286477 5.199374 16 H 2.761414 2.793889 2.806394 3.866407 3.867148 11 12 13 14 15 11 H 0.000000 12 C 2.793889 0.000000 13 C 2.806395 1.335550 0.000000 14 H 3.866407 1.105329 2.114773 0.000000 15 H 3.867148 2.130131 1.097727 2.464667 0.000000 16 H 2.216655 2.143194 1.098282 3.115370 1.851921 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1845573 2.2996745 1.6595896 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8743281909 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.775633707246E-01 A.U. after 10 cycles Convg = 0.5677D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.98D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.67D-03 Max=3.36D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.60D-04 Max=2.87D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.76D-05 Max=2.58D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.82D-06 Max=2.46D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.06D-07 Max=2.92D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.84D-08 Max=3.46D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.00D-09 Max=3.52D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.33 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 0.001035552 -0.000130828 0.000127128 2 6 0.001035551 0.000130828 0.000127126 3 1 0.000103166 0.000074344 -0.000199755 4 1 0.000072408 0.000075307 0.000220573 5 1 0.000072409 -0.000075307 0.000220574 6 1 0.000103167 -0.000074344 -0.000199754 7 6 -0.000843761 -0.000057335 0.000304679 8 6 -0.000246739 0.000058410 -0.000412432 9 1 -0.000085070 0.000016069 0.000117650 10 1 -0.000023611 0.000003634 -0.000025420 11 1 -0.000011945 -0.000017006 -0.000132423 12 6 -0.000843760 0.000057332 0.000304680 13 6 -0.000246738 -0.000058408 -0.000412432 14 1 -0.000085074 -0.000016067 0.000117649 15 1 -0.000023614 -0.000003634 -0.000025420 16 1 -0.000011940 0.000017005 -0.000132422 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035552 RMS 0.000309855 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 8.47966 # 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 2.109804 -0.663244 -0.354267 2 6 0 2.109804 0.663244 -0.354267 3 1 0 2.669060 -1.256810 0.381724 4 1 0 1.544030 -1.256722 -1.085843 5 1 0 1.544030 1.256722 -1.085844 6 1 0 2.669060 1.256809 0.381724 7 6 0 -1.495209 -0.724644 -0.207439 8 6 0 -0.719075 -1.504538 0.549529 9 1 0 -2.217939 -1.182695 -0.907171 10 1 0 -0.775508 -2.599781 0.501938 11 1 0 0.024380 -1.108549 1.254350 12 6 0 -1.495209 0.724645 -0.207439 13 6 0 -0.719075 1.504538 0.549529 14 1 0 -2.217939 1.182696 -0.907171 15 1 0 -0.775508 2.599781 0.501938 16 1 0 0.024381 1.108549 1.254349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326488 0.000000 3 H 1.098531 2.130975 0.000000 4 H 1.098872 2.131097 1.849174 0.000000 5 H 2.131097 1.098872 3.120463 2.513444 0.000000 6 H 2.130975 1.098531 2.513619 3.120463 1.849174 7 C 3.608525 3.865736 4.239275 3.208064 3.732879 8 C 3.086613 3.676776 3.401322 2.803123 3.926913 9 H 4.393734 4.737358 5.054652 3.766938 4.487215 10 H 3.578868 4.439082 3.699064 3.115303 4.772204 11 H 2.671131 3.174255 2.788869 2.794243 3.657916 12 C 3.865736 3.608525 4.649131 3.732879 3.208065 13 C 3.676776 3.086613 4.374089 3.926913 2.803124 14 H 4.737358 4.393734 5.612059 4.487215 3.766938 15 H 4.439082 3.578868 5.172311 4.772204 3.115304 16 H 3.174254 2.671130 3.653865 3.657915 2.794243 6 7 8 9 10 6 H 0.000000 7 C 4.649131 0.000000 8 C 4.374090 1.335522 0.000000 9 H 5.612058 1.105339 2.114746 0.000000 10 H 5.172311 2.130100 1.097729 2.464615 0.000000 11 H 3.653865 2.143213 1.098319 3.115392 1.851950 12 C 4.239275 1.449289 2.478838 2.156365 3.474621 13 C 3.401321 2.478838 3.009076 3.404378 4.104983 14 H 5.054652 2.156365 3.404378 2.365391 4.286412 15 H 3.699064 3.474621 4.104983 4.286412 5.199563 16 H 2.788869 2.794025 2.806728 3.866519 3.867513 11 12 13 14 15 11 H 0.000000 12 C 2.794025 0.000000 13 C 2.806728 1.335522 0.000000 14 H 3.866519 1.105339 2.114746 0.000000 15 H 3.867513 2.130100 1.097729 2.464615 0.000000 16 H 2.217098 2.143213 1.098319 3.115392 1.851950 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1997546 2.2714666 1.6424207 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7258254006 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.773853193898E-01 A.U. after 10 cycles Convg = 0.5549D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.97D-02 Max=2.68D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.66D-03 Max=3.33D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.58D-04 Max=2.85D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.75D-05 Max=2.58D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.80D-06 Max=2.45D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.04D-07 Max=2.89D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.80D-08 Max=3.45D-07 LinEq1: Iter= 8 NonCon= 0 RMS=5.98D-09 Max=3.50D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.37 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 0.000987546 -0.000159025 0.000135571 2 6 0.000987547 0.000159025 0.000135573 3 1 0.000079936 0.000090744 -0.000234034 4 1 0.000087874 0.000091637 0.000255489 5 1 0.000087872 -0.000091637 0.000255489 6 1 0.000079934 -0.000090744 -0.000234035 7 6 -0.000807192 -0.000058250 0.000298788 8 6 -0.000233776 0.000060329 -0.000415828 9 1 -0.000079377 0.000015899 0.000115809 10 1 -0.000021537 0.000003605 -0.000026317 11 1 -0.000013472 -0.000016151 -0.000129478 12 6 -0.000807193 0.000058254 0.000298787 13 6 -0.000233778 -0.000060331 -0.000415828 14 1 -0.000079372 -0.000015900 0.000115810 15 1 -0.000021534 -0.000003605 -0.000026318 16 1 -0.000013478 0.000016151 -0.000129479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987547 RMS 0.000301626 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 8.72909 # 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 2.125050 -0.663230 -0.352128 2 6 0 2.125050 0.663230 -0.352128 3 1 0 2.706422 -1.256837 0.366572 4 1 0 1.537165 -1.256630 -1.066319 5 1 0 1.537165 1.256629 -1.066319 6 1 0 2.706422 1.256837 0.366572 7 6 0 -1.508132 -0.724654 -0.203270 8 6 0 -0.722273 -1.504623 0.543471 9 1 0 -2.240120 -1.182634 -0.893369 10 1 0 -0.779570 -2.599860 0.496731 11 1 0 0.030540 -1.108732 1.238400 12 6 0 -1.508132 0.724654 -0.203270 13 6 0 -0.722273 1.504623 0.543471 14 1 0 -2.240119 1.182634 -0.893370 15 1 0 -0.779569 2.599860 0.496732 16 1 0 0.030539 1.108732 1.238400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326461 0.000000 3 H 1.098586 2.131005 0.000000 4 H 1.099000 2.131089 1.849416 0.000000 5 H 2.131089 1.099000 3.120553 2.513259 0.000000 6 H 2.131005 1.098586 2.513674 3.120553 1.849416 7 C 3.636749 3.892094 4.286071 3.209624 3.734190 8 C 3.101176 3.689029 3.442186 2.785316 3.914205 9 H 4.429157 4.770206 5.105021 3.781967 4.499756 10 H 3.592759 4.450297 3.738020 3.100751 4.762657 11 H 2.667438 3.171215 2.818220 2.757449 3.629957 12 C 3.892094 3.636749 4.691854 3.734190 3.209624 13 C 3.689029 3.101176 4.406008 3.914205 2.785316 14 H 4.770206 4.429157 5.657451 4.499756 3.781966 15 H 4.450297 3.592759 5.200307 4.762657 3.100751 16 H 3.171215 2.667438 3.676459 3.629957 2.757449 6 7 8 9 10 6 H 0.000000 7 C 4.691854 0.000000 8 C 4.406008 1.335496 0.000000 9 H 5.657451 1.105346 2.114721 0.000000 10 H 5.200308 2.130072 1.097730 2.464572 0.000000 11 H 3.676459 2.143231 1.098354 3.115413 1.851975 12 C 4.286071 1.449308 2.478885 2.156337 3.474651 13 C 3.442185 2.478885 3.009247 3.404368 4.105150 14 H 5.105020 2.156337 3.404368 2.365268 4.286357 15 H 3.738019 3.474651 4.105150 4.286357 5.199721 16 H 2.818221 2.794142 2.807005 3.866613 3.867817 11 12 13 14 15 11 H 0.000000 12 C 2.794142 0.000000 13 C 2.807005 1.335496 0.000000 14 H 3.866613 1.105346 2.114721 0.000000 15 H 3.867817 2.130072 1.097730 2.464572 0.000000 16 H 2.217464 2.143231 1.098354 3.115413 1.851975 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2154846 2.2444114 1.6258025 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.5852172957 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.772110671196E-01 A.U. after 10 cycles Convg = 0.6865D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.95D-02 Max=2.66D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.65D-03 Max=3.30D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.57D-04 Max=2.84D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.74D-05 Max=2.57D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.79D-06 Max=2.44D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.01D-07 Max=2.88D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.83D-08 Max=3.43D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.02D-09 Max=3.48D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.42 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 0.000946454 -0.000188801 0.000139929 2 6 0.000946451 0.000188801 0.000139927 3 1 0.000052444 0.000108169 -0.000268657 4 1 0.000108804 0.000108780 0.000289599 5 1 0.000108806 -0.000108781 0.000289600 6 1 0.000052446 -0.000108168 -0.000268656 7 6 -0.000771404 -0.000057750 0.000290371 8 6 -0.000227133 0.000060549 -0.000412460 9 1 -0.000074207 0.000015360 0.000112205 10 1 -0.000020047 0.000003483 -0.000026823 11 1 -0.000014911 -0.000014902 -0.000124164 12 6 -0.000771404 0.000057745 0.000290372 13 6 -0.000227132 -0.000060547 -0.000412461 14 1 -0.000074212 -0.000015358 0.000112204 15 1 -0.000020050 -0.000003483 -0.000026822 16 1 -0.000014905 0.000014902 -0.000124162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946454 RMS 0.000294999 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 8.97852 # 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 2.140038 -0.663218 -0.349929 2 6 0 2.140038 0.663218 -0.349930 3 1 0 2.744593 -1.256877 0.349420 4 1 0 1.529010 -1.256519 -1.044722 5 1 0 1.529010 1.256518 -1.044723 6 1 0 2.744593 1.256877 0.349420 7 6 0 -1.520776 -0.724663 -0.199161 8 6 0 -0.725477 -1.504691 0.537411 9 1 0 -2.261641 -1.182583 -0.879767 10 1 0 -0.783467 -2.599924 0.491402 11 1 0 0.036184 -1.108875 1.222725 12 6 0 -1.520776 0.724663 -0.199160 13 6 0 -0.725477 1.504691 0.537411 14 1 0 -2.261641 1.182584 -0.879767 15 1 0 -0.783466 2.599924 0.491402 16 1 0 0.036184 1.108875 1.222725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326435 0.000000 3 H 1.098639 2.131042 0.000000 4 H 1.099135 2.131075 1.849669 0.000000 5 H 2.131075 1.099135 3.120646 2.513037 0.000000 6 H 2.131042 1.098639 2.513754 3.120646 1.849669 7 C 3.664432 3.917972 4.333309 3.209211 3.733798 8 C 3.115546 3.701132 3.483983 2.765402 3.900017 9 H 4.463770 4.802342 5.155463 3.794958 4.510594 10 H 3.606321 4.461257 3.777716 3.084147 4.751776 11 H 2.664218 3.168558 2.849570 2.718758 3.600685 12 C 3.917972 3.664432 4.735062 3.733798 3.209211 13 C 3.701132 3.115546 4.438804 3.900017 2.765402 14 H 4.802342 4.463770 5.703003 4.510594 3.794958 15 H 4.461257 3.606321 5.228984 4.751776 3.084147 16 H 3.168557 2.664217 3.700665 3.600685 2.718758 6 7 8 9 10 6 H 0.000000 7 C 4.735062 0.000000 8 C 4.438804 1.335471 0.000000 9 H 5.703003 1.105349 2.114698 0.000000 10 H 5.228984 2.130048 1.097732 2.464540 0.000000 11 H 3.700665 2.143245 1.098386 3.115430 1.851996 12 C 4.333309 1.449326 2.478923 2.156315 3.474677 13 C 3.483983 2.478923 3.009383 3.404356 4.105283 14 H 5.155463 2.156315 3.404356 2.365167 4.286312 15 H 3.777716 3.474677 4.105283 4.286312 5.199848 16 H 2.849569 2.794234 2.807225 3.866685 3.868055 11 12 13 14 15 11 H 0.000000 12 C 2.794234 0.000000 13 C 2.807225 1.335471 0.000000 14 H 3.866685 1.105349 2.114698 0.000000 15 H 3.868055 2.130048 1.097732 2.464540 0.000000 16 H 2.217750 2.143245 1.098386 3.115430 1.851996 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2315466 2.2182622 1.6096438 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4506491231 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.770406040356E-01 A.U. after 10 cycles Convg = 0.5664D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.94D-02 Max=2.63D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.63D-03 Max=3.28D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.56D-04 Max=2.83D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.72D-05 Max=2.57D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.79D-06 Max=2.43D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.99D-07 Max=2.92D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.85D-08 Max=3.41D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.06D-09 Max=3.46D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.47 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 0.000912989 -0.000217613 0.000139112 2 6 0.000912991 0.000217613 0.000139113 3 1 0.000021682 0.000125200 -0.000300139 4 1 0.000134195 0.000125197 0.000319157 5 1 0.000134193 -0.000125197 0.000319157 6 1 0.000021680 -0.000125201 -0.000300140 7 6 -0.000736229 -0.000055661 0.000278847 8 6 -0.000227540 0.000058946 -0.000400535 9 1 -0.000069587 0.000014423 0.000106611 10 1 -0.000019237 0.000003272 -0.000026778 11 1 -0.000016273 -0.000013268 -0.000116274 12 6 -0.000736228 0.000055666 0.000278845 13 6 -0.000227542 -0.000058949 -0.000400534 14 1 -0.000069582 -0.000014425 0.000106612 15 1 -0.000019234 -0.000003273 -0.000026779 16 1 -0.000016280 0.000013268 -0.000116275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912991 RMS 0.000289545 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 9.22796 # 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 2.154920 -0.663206 -0.347763 2 6 0 2.154920 0.663205 -0.347763 3 1 0 2.783267 -1.256926 0.330309 4 1 0 1.520196 -1.256391 -1.021301 5 1 0 1.520196 1.256391 -1.021301 6 1 0 2.783267 1.256925 0.330309 7 6 0 -1.533153 -0.724672 -0.195144 8 6 0 -0.728830 -1.504741 0.531475 9 1 0 -2.282397 -1.182544 -0.866551 10 1 0 -0.787337 -2.599972 0.486056 11 1 0 0.041052 -1.108974 1.207613 12 6 0 -1.533152 0.724673 -0.195144 13 6 0 -0.728830 1.504741 0.531475 14 1 0 -2.282396 1.182544 -0.866551 15 1 0 -0.787336 2.599972 0.486056 16 1 0 0.041052 1.108974 1.207613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326411 0.000000 3 H 1.098683 2.131081 0.000000 4 H 1.099271 2.131051 1.849918 0.000000 5 H 2.131051 1.099271 3.120730 2.512782 0.000000 6 H 2.131081 1.098683 2.513851 3.120730 1.849918 7 C 3.691741 3.943523 4.380739 3.207522 3.732303 8 C 3.130057 3.713363 3.526572 2.744250 3.884981 9 H 4.497625 4.833809 5.205665 3.806456 4.520183 10 H 3.619833 4.472187 3.818015 3.066275 4.740081 11 H 2.662019 3.166742 2.882932 2.679115 3.570837 12 C 3.943523 3.691740 4.778526 3.732303 3.207522 13 C 3.713363 3.130057 4.472370 3.884982 2.744250 14 H 4.833809 4.497624 5.748428 4.520183 3.806456 15 H 4.472187 3.619833 5.258243 4.740081 3.066275 16 H 3.166742 2.662019 3.726512 3.570837 2.679115 6 7 8 9 10 6 H 0.000000 7 C 4.778526 0.000000 8 C 4.472370 1.335446 0.000000 9 H 5.748428 1.105350 2.114676 0.000000 10 H 5.258243 2.130029 1.097732 2.464518 0.000000 11 H 3.726511 2.143253 1.098414 3.115442 1.852011 12 C 4.380738 1.449345 2.478950 2.156300 3.474699 13 C 3.526571 2.478950 3.009483 3.404342 4.105382 14 H 5.205665 2.156300 3.404342 2.365088 4.286278 15 H 3.818015 3.474699 4.105382 4.286278 5.199944 16 H 2.882932 2.794299 2.807381 3.866733 3.868224 11 12 13 14 15 11 H 0.000000 12 C 2.794299 0.000000 13 C 2.807381 1.335446 0.000000 14 H 3.866733 1.105350 2.114676 0.000000 15 H 3.868224 2.130029 1.097732 2.464518 0.000000 16 H 2.217949 2.143253 1.098414 3.115442 1.852011 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2476876 2.1926934 1.5938141 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3194632245 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.768743407607E-01 A.U. after 10 cycles Convg = 0.6168D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.93D-02 Max=2.61D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.62D-03 Max=3.25D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.55D-04 Max=2.82D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.72D-05 Max=2.56D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.78D-06 Max=2.42D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.95D-07 Max=2.95D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.88D-08 Max=3.39D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.09D-09 Max=3.45D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.53 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 0.000887459 -0.000242126 0.000132229 2 6 0.000887458 0.000242126 0.000132226 3 1 -0.000010225 0.000139942 -0.000324308 4 1 0.000161747 0.000138904 0.000339921 5 1 0.000161749 -0.000138904 0.000339922 6 1 -0.000010223 -0.000139942 -0.000324307 7 6 -0.000701525 -0.000051985 0.000263821 8 6 -0.000235211 0.000055592 -0.000378709 9 1 -0.000065445 0.000013118 0.000098992 10 1 -0.000019149 0.000002991 -0.000026027 11 1 -0.000017652 -0.000011327 -0.000105919 12 6 -0.000701526 0.000051979 0.000263823 13 6 -0.000235208 -0.000055589 -0.000378710 14 1 -0.000065451 -0.000013116 0.000098990 15 1 -0.000019153 -0.000002991 -0.000026026 16 1 -0.000017644 0.000011327 -0.000105918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887459 RMS 0.000284517 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 9.47740 # 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 2.169888 -0.663194 -0.345732 2 6 0 2.169888 0.663193 -0.345733 3 1 0 2.822083 -1.256979 0.309426 4 1 0 1.511486 -1.256253 -0.996469 5 1 0 1.511486 1.256253 -0.996470 6 1 0 2.822083 1.256978 0.309426 7 6 0 -1.545297 -0.724682 -0.191254 8 6 0 -0.732495 -1.504772 0.525798 9 1 0 -2.302313 -1.182516 -0.853908 10 1 0 -0.791345 -2.600003 0.480823 11 1 0 0.044883 -1.109027 1.193354 12 6 0 -1.545297 0.724682 -0.191254 13 6 0 -0.732495 1.504772 0.525798 14 1 0 -2.302314 1.182516 -0.853907 15 1 0 -0.791345 2.600003 0.480823 16 1 0 0.044884 1.109027 1.193353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326387 0.000000 3 H 1.098713 2.131115 0.000000 4 H 1.099396 2.131016 1.850142 0.000000 5 H 2.131016 1.099396 3.120795 2.512506 0.000000 6 H 2.131115 1.098713 2.513957 3.120795 1.850142 7 C 3.718904 3.968963 4.428095 3.205443 3.730469 8 C 3.145099 3.726053 3.569768 2.722960 3.869885 9 H 4.530842 4.864717 5.255314 3.817175 4.529126 10 H 3.633638 4.483364 3.858750 3.048129 4.728228 11 H 2.661428 3.166260 2.918228 2.639683 3.541299 12 C 3.968963 3.718904 4.821998 3.730469 3.205443 13 C 3.726053 3.145099 4.506563 3.869885 2.722960 14 H 4.864718 4.530842 5.793437 4.529127 3.817176 15 H 4.483364 3.633639 5.287962 4.728228 3.048129 16 H 3.166259 2.661428 3.753950 3.541299 2.639682 6 7 8 9 10 6 H 0.000000 7 C 4.821998 0.000000 8 C 4.506563 1.335422 0.000000 9 H 5.793437 1.105349 2.114655 0.000000 10 H 5.287962 2.130014 1.097732 2.464508 0.000000 11 H 3.753951 2.143253 1.098437 3.115447 1.852022 12 C 4.428095 1.449364 2.478967 2.156290 3.474718 13 C 3.569768 2.478967 3.009545 3.404326 4.105444 14 H 5.255314 2.156290 3.404326 2.365032 4.286255 15 H 3.858750 3.474718 4.105444 4.286255 5.200006 16 H 2.918227 2.794334 2.807472 3.866754 3.868318 11 12 13 14 15 11 H 0.000000 12 C 2.794334 0.000000 13 C 2.807472 1.335422 0.000000 14 H 3.866754 1.105349 2.114655 0.000000 15 H 3.868318 2.130014 1.097732 2.464508 0.000000 16 H 2.218055 2.143253 1.098437 3.115447 1.852022 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2636124 2.1673289 1.5781558 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1883732870 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.767130466490E-01 A.U. after 10 cycles Convg = 0.6579D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.91D-02 Max=2.59D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.62D-03 Max=3.22D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.54D-04 Max=2.81D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.71D-05 Max=2.56D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.78D-06 Max=2.40D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.96D-07 Max=2.98D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.91D-08 Max=3.37D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-09 Max=3.43D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.59 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 0.000869236 -0.000258871 0.000118953 2 6 0.000869240 0.000258871 0.000118956 3 1 -0.000040093 0.000150342 -0.000337247 4 1 0.000187980 0.000147898 0.000348285 5 1 0.000187977 -0.000147897 0.000348283 6 1 -0.000040095 -0.000150343 -0.000337249 7 6 -0.000667239 -0.000046847 0.000245277 8 6 -0.000249314 0.000050724 -0.000346778 9 1 -0.000061739 0.000011509 0.000089557 10 1 -0.000019783 0.000002665 -0.000024456 11 1 -0.000019047 -0.000009225 -0.000093589 12 6 -0.000667238 0.000046853 0.000245274 13 6 -0.000249317 -0.000050727 -0.000346777 14 1 -0.000061733 -0.000011511 0.000089559 15 1 -0.000019779 -0.000002666 -0.000024457 16 1 -0.000019056 0.000009225 -0.000093590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869240 RMS 0.000278980 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 9.72683 # 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 2.185146 -0.663182 -0.343941 2 6 0 2.185146 0.663181 -0.343941 3 1 0 2.860658 -1.257030 0.287106 4 1 0 1.503673 -1.256114 -0.970782 5 1 0 1.503673 1.256114 -0.970783 6 1 0 2.860658 1.257029 0.287106 7 6 0 -1.557255 -0.724692 -0.187524 8 6 0 -0.736632 -1.504782 0.520516 9 1 0 -2.321351 -1.182500 -0.842013 10 1 0 -0.795671 -2.600015 0.475850 11 1 0 0.047454 -1.109032 1.180206 12 6 0 -1.557255 0.724692 -0.187524 13 6 0 -0.736632 1.504783 0.520516 14 1 0 -2.321350 1.182500 -0.842013 15 1 0 -0.795670 2.600015 0.475850 16 1 0 0.047454 1.109031 1.180207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326363 0.000000 3 H 1.098723 2.131138 0.000000 4 H 1.099502 2.130969 1.850323 0.000000 5 H 2.130969 1.099502 3.120830 2.512228 0.000000 6 H 2.131138 1.098723 2.514059 3.120830 1.850323 7 C 3.746173 3.994524 4.475110 3.203932 3.729123 8 C 3.161070 3.739537 3.613358 2.702734 3.855578 9 H 4.563582 4.895215 5.304119 3.827898 4.538086 10 H 3.648102 4.495084 3.899741 3.030808 4.716933 11 H 2.662993 3.167568 2.955274 2.601722 3.513009 12 C 3.994524 3.746173 4.865228 3.729124 3.203932 13 C 3.739537 3.161070 4.541209 3.855579 2.702734 14 H 4.895214 4.563581 5.837759 4.538086 3.827898 15 H 4.495083 3.648102 5.318003 4.716933 3.030808 16 H 3.167568 2.662993 3.782855 3.513010 2.601722 6 7 8 9 10 6 H 0.000000 7 C 4.865228 0.000000 8 C 4.541209 1.335397 0.000000 9 H 5.837759 1.105345 2.114636 0.000000 10 H 5.318004 2.130003 1.097732 2.464510 0.000000 11 H 3.782854 2.143244 1.098454 3.115446 1.852029 12 C 4.475110 1.449383 2.478971 2.156288 3.474731 13 C 3.613358 2.478971 3.009565 3.404307 4.105465 14 H 5.304119 2.156288 3.404307 2.365000 4.286244 15 H 3.899740 3.474731 4.105465 4.286244 5.200031 16 H 2.955275 2.794337 2.807491 3.866746 3.868334 11 12 13 14 15 11 H 0.000000 12 C 2.794337 0.000000 13 C 2.807491 1.335397 0.000000 14 H 3.866746 1.105345 2.114636 0.000000 15 H 3.868334 2.130003 1.097732 2.464510 0.000000 16 H 2.218063 2.143244 1.098454 3.115446 1.852029 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2790060 2.1418030 1.5625124 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.0539182739 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.765576324817E-01 A.U. after 10 cycles Convg = 0.6097D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.90D-02 Max=2.57D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.66D-03 Max=3.20D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.53D-04 Max=2.79D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.70D-05 Max=2.55D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.77D-06 Max=2.39D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.98D-07 Max=3.01D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.93D-08 Max=3.35D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.14D-09 Max=3.41D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.64 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 0.000856342 -0.000265281 0.000099993 2 6 0.000856339 0.000265281 0.000099991 3 1 -0.000064369 0.000154784 -0.000336694 4 1 0.000208935 0.000150800 0.000342690 5 1 0.000208937 -0.000150801 0.000342692 6 1 -0.000064367 -0.000154783 -0.000336693 7 6 -0.000633424 -0.000040590 0.000223705 8 6 -0.000267675 0.000044770 -0.000306285 9 1 -0.000058387 0.000009714 0.000078819 10 1 -0.000020988 0.000002325 -0.000022084 11 1 -0.000020435 -0.000007145 -0.000080146 12 6 -0.000633425 0.000040584 0.000223708 13 6 -0.000267671 -0.000044768 -0.000306286 14 1 -0.000058394 -0.000009712 0.000078817 15 1 -0.000020992 -0.000002325 -0.000022083 16 1 -0.000020426 0.000007145 -0.000080145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856342 RMS 0.000272099 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 9.97625 # 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 2.200856 -0.663169 -0.342479 2 6 0 2.200856 0.663169 -0.342479 3 1 0 2.898635 -1.257073 0.263784 4 1 0 1.497428 -1.255984 -0.944843 5 1 0 1.497428 1.255984 -0.944843 6 1 0 2.898635 1.257072 0.263783 7 6 0 -1.569064 -0.724701 -0.183986 8 6 0 -0.741369 -1.504770 0.515750 9 1 0 -2.339486 -1.182497 -0.831017 10 1 0 -0.800472 -2.600007 0.471283 11 1 0 0.048609 -1.108985 1.168373 12 6 0 -1.569064 0.724701 -0.183986 13 6 0 -0.741368 1.504770 0.515750 14 1 0 -2.339486 1.182497 -0.831016 15 1 0 -0.800471 2.600007 0.471283 16 1 0 0.048610 1.108985 1.168372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326338 0.000000 3 H 1.098714 2.131145 0.000000 4 H 1.099583 2.130915 1.850449 0.000000 5 H 2.130915 1.099583 3.120835 2.511968 0.000000 6 H 2.131145 1.098714 2.514145 3.120835 1.850449 7 C 3.773752 4.020398 4.521533 3.203833 3.728994 8 C 3.178291 3.754092 3.657112 2.684667 3.842825 9 H 4.595985 4.925429 5.351828 3.839306 4.547643 10 H 3.663539 4.507604 3.940802 3.015320 4.706848 11 H 2.667132 3.171020 2.993803 2.566391 3.486809 12 C 4.020399 3.773752 4.907980 3.728994 3.203833 13 C 3.754091 3.178291 4.576122 3.842825 2.684667 14 H 4.925430 4.595985 5.881156 4.547643 3.839306 15 H 4.507604 3.663539 5.348225 4.706848 3.015320 16 H 3.171020 2.667131 3.813024 3.486808 2.566391 6 7 8 9 10 6 H 0.000000 7 C 4.907980 0.000000 8 C 4.576122 1.335372 0.000000 9 H 5.881156 1.105339 2.114620 0.000000 10 H 5.348225 2.129996 1.097731 2.464525 0.000000 11 H 3.813025 2.143226 1.098466 3.115439 1.852031 12 C 4.521533 1.449402 2.478962 2.156294 3.474737 13 C 3.657112 2.478962 3.009540 3.404286 4.105443 14 H 5.351828 2.156294 3.404286 2.364994 4.286244 15 H 3.940802 3.474737 4.105443 4.286244 5.200014 16 H 2.993803 2.794306 2.807436 3.866710 3.868268 11 12 13 14 15 11 H 0.000000 12 C 2.794306 0.000000 13 C 2.807436 1.335372 0.000000 14 H 3.866710 1.105339 2.114620 0.000000 15 H 3.868268 2.129996 1.097731 2.464525 0.000000 16 H 2.217970 2.143226 1.098466 3.115439 1.852031 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2935731 2.1158440 1.5467682 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9131741633 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.764088501018E-01 A.U. after 10 cycles Convg = 0.5029D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.89D-02 Max=2.55D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.68D-03 Max=3.18D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.52D-04 Max=2.78D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.69D-05 Max=2.55D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.77D-06 Max=2.40D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.00D-07 Max=3.03D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.95D-08 Max=3.33D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.15D-09 Max=3.40D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.70 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 0.000845465 -0.000260998 0.000077267 2 6 0.000845466 0.000260997 0.000077269 3 1 -0.000080510 0.000152864 -0.000323379 4 1 0.000221739 0.000147600 0.000324770 5 1 0.000221736 -0.000147600 0.000324769 6 1 -0.000080512 -0.000152864 -0.000323380 7 6 -0.000600177 -0.000033683 0.000200198 8 6 -0.000286981 0.000038259 -0.000260641 9 1 -0.000055361 0.000007867 0.000067525 10 1 -0.000022513 0.000001991 -0.000019103 11 1 -0.000021660 -0.000005261 -0.000066636 12 6 -0.000600176 0.000033689 0.000200195 13 6 -0.000286985 -0.000038262 -0.000260639 14 1 -0.000055355 -0.000007869 0.000067526 15 1 -0.000022508 -0.000001992 -0.000019105 16 1 -0.000021668 0.000005261 -0.000066637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845466 RMS 0.000263505 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 10.22565 # 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 2.217102 -0.663156 -0.341404 2 6 0 2.217102 0.663156 -0.341404 3 1 0 2.935744 -1.257103 0.239888 4 1 0 1.493160 -1.255870 -0.919163 5 1 0 1.493160 1.255870 -0.919163 6 1 0 2.935744 1.257103 0.239887 7 6 0 -1.580742 -0.724710 -0.180668 8 6 0 -0.746771 -1.504734 0.511581 9 1 0 -2.356714 -1.182506 -0.821020 10 1 0 -0.805849 -2.599976 0.467241 11 1 0 0.048298 -1.108889 1.157967 12 6 0 -1.580742 0.724711 -0.180668 13 6 0 -0.746771 1.504734 0.511582 14 1 0 -2.356714 1.182507 -0.821021 15 1 0 -0.805849 2.599976 0.467241 16 1 0 0.048298 1.108889 1.157967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326312 0.000000 3 H 1.098690 2.131136 0.000000 4 H 1.099640 2.130859 1.850526 0.000000 5 H 2.130859 1.099640 3.120814 2.511740 0.000000 6 H 2.131136 1.098690 2.514206 3.120814 1.850526 7 C 3.801742 4.046681 4.567160 3.205679 3.730542 8 C 3.196933 3.769864 3.700818 2.669505 3.832135 9 H 4.628126 4.955431 5.398259 3.851824 4.558162 10 H 3.680138 4.521081 3.981773 3.002363 4.698416 11 H 2.674043 3.176786 3.033510 2.534502 3.463262 12 C 4.046681 3.801742 4.950060 3.730543 3.205679 13 C 3.769864 3.196933 4.611125 3.832135 2.669504 14 H 4.955431 4.628126 5.923456 4.558162 3.851823 15 H 4.521081 3.680138 5.378500 4.698416 3.002362 16 H 3.176787 2.674043 3.844234 3.463262 2.534502 6 7 8 9 10 6 H 0.000000 7 C 4.950060 0.000000 8 C 4.611125 1.335348 0.000000 9 H 5.923456 1.105333 2.114610 0.000000 10 H 5.378501 2.129992 1.097730 2.464553 0.000000 11 H 3.844234 2.143200 1.098472 3.115428 1.852029 12 C 4.567160 1.449421 2.478939 2.156307 3.474736 13 C 3.700818 2.478939 3.009468 3.404263 4.105375 14 H 5.398258 2.156307 3.404263 2.365013 4.286254 15 H 3.981772 3.474736 4.105375 4.286254 5.199953 16 H 3.033510 2.794244 2.807307 3.866648 3.868120 11 12 13 14 15 11 H 0.000000 12 C 2.794244 0.000000 13 C 2.807307 1.335348 0.000000 14 H 3.866648 1.105333 2.114610 0.000000 15 H 3.868120 2.129992 1.097730 2.464553 0.000000 16 H 2.217778 2.143200 1.098472 3.115428 1.852029 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3070910 2.0893442 1.5308786 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7644641948 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.762670663536E-01 A.U. after 10 cycles Convg = 0.3722D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.87D-02 Max=2.52D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.71D-03 Max=3.16D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.51D-04 Max=2.76D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.69D-05 Max=2.54D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.77D-06 Max=2.42D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.02D-07 Max=3.06D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.97D-08 Max=3.32D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.15D-09 Max=3.38D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.76 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 0.000832898 -0.000248603 0.000053571 2 6 0.000832894 0.000248603 0.000053569 3 1 -0.000088555 0.000145940 -0.000301363 4 1 0.000226188 0.000139974 0.000299221 5 1 0.000226191 -0.000139976 0.000299222 6 1 -0.000088553 -0.000145939 -0.000301361 7 6 -0.000567502 -0.000026789 0.000176202 8 6 -0.000303840 0.000031796 -0.000214281 9 1 -0.000052536 0.000006121 0.000056523 10 1 -0.000024005 0.000001681 -0.000015860 11 1 -0.000022649 -0.000003688 -0.000054014 12 6 -0.000567503 0.000026784 0.000176204 13 6 -0.000303836 -0.000031794 -0.000214283 14 1 -0.000052542 -0.000006119 0.000056522 15 1 -0.000024009 -0.000001681 -0.000015859 16 1 -0.000022641 0.000003688 -0.000054013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832898 RMS 0.000253474 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 10.47504 # 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 2.233872 -0.663144 -0.340730 2 6 0 2.233872 0.663143 -0.340730 3 1 0 2.971850 -1.257121 0.215715 4 1 0 1.490941 -1.255775 -0.894027 5 1 0 1.490941 1.255775 -0.894027 6 1 0 2.971850 1.257121 0.215714 7 6 0 -1.592278 -0.724719 -0.177592 8 6 0 -0.752831 -1.504675 0.508041 9 1 0 -2.373045 -1.182529 -0.812069 10 1 0 -0.811828 -2.599924 0.463786 11 1 0 0.046573 -1.108748 1.149008 12 6 0 -1.592278 0.724719 -0.177592 13 6 0 -0.752831 1.504675 0.508041 14 1 0 -2.373045 1.182529 -0.812069 15 1 0 -0.811827 2.599924 0.463786 16 1 0 0.046573 1.108748 1.149008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326287 0.000000 3 H 1.098660 2.131117 0.000000 4 H 1.099680 2.130805 1.850573 0.000000 5 H 2.130805 1.099680 3.120780 2.511550 0.000000 6 H 2.131117 1.098660 2.514243 3.120780 1.850573 7 C 3.830121 4.073352 4.611877 3.209602 3.733883 8 C 3.216983 3.786851 3.744328 2.657491 3.823662 9 H 4.660000 4.985212 5.443327 3.865549 4.569730 10 H 3.697925 4.535541 4.022546 2.992179 4.691782 11 H 2.683684 3.184839 3.074134 2.506354 3.442552 12 C 4.073352 3.830121 4.991358 3.733883 3.209602 13 C 3.786851 3.216983 4.646098 3.823662 2.657491 14 H 4.985213 4.660000 5.964573 4.569730 3.865549 15 H 4.535541 3.697925 5.408748 4.691782 2.992179 16 H 3.184838 2.683684 3.876290 3.442552 2.506354 6 7 8 9 10 6 H 0.000000 7 C 4.991358 0.000000 8 C 4.646098 1.335325 0.000000 9 H 5.964573 1.105327 2.114606 0.000000 10 H 5.408748 2.129991 1.097729 2.464592 0.000000 11 H 3.876290 2.143170 1.098474 3.115416 1.852022 12 C 4.611877 1.449439 2.478903 2.156329 3.474726 13 C 3.744328 2.478903 3.009350 3.404239 4.105261 14 H 5.443327 2.156329 3.404239 2.365058 4.286275 15 H 4.022546 3.474726 4.105261 4.286275 5.199848 16 H 3.074134 2.794155 2.807110 3.866565 3.867897 11 12 13 14 15 11 H 0.000000 12 C 2.794155 0.000000 13 C 2.807110 1.335325 0.000000 14 H 3.866565 1.105327 2.114606 0.000000 15 H 3.867897 2.129991 1.097729 2.464592 0.000000 16 H 2.217497 2.143170 1.098474 3.115416 1.852022 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3194508 2.0623701 1.5148740 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6076584222 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.761322464312E-01 A.U. after 10 cycles Convg = 0.3566D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.86D-02 Max=2.50D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.74D-03 Max=3.15D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.50D-04 Max=2.75D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.68D-05 Max=2.53D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.77D-06 Max=2.44D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.03D-07 Max=3.07D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.98D-08 Max=3.31D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.15D-09 Max=3.37D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.81 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 0.000815861 -0.000232825 0.000031615 2 6 0.000815864 0.000232824 0.000031617 3 1 -0.000091355 0.000136743 -0.000276486 4 1 0.000225035 0.000130718 0.000272009 5 1 0.000225032 -0.000130717 0.000272008 6 1 -0.000091357 -0.000136744 -0.000276487 7 6 -0.000535286 -0.000020490 0.000153096 8 6 -0.000315929 0.000025868 -0.000171125 9 1 -0.000049788 0.000004586 0.000046477 10 1 -0.000025191 0.000001402 -0.000012724 11 1 -0.000023345 -0.000002454 -0.000042861 12 6 -0.000535286 0.000020494 0.000153095 13 6 -0.000315932 -0.000025870 -0.000171125 14 1 -0.000049784 -0.000004588 0.000046478 15 1 -0.000025188 -0.000001402 -0.000012725 16 1 -0.000023352 0.000002453 -0.000042861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815864 RMS 0.000242731 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 10.72443 # 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 2.251080 -0.663131 -0.340432 2 6 0 2.251080 0.663131 -0.340432 3 1 0 3.006965 -1.257130 0.191356 4 1 0 1.490568 -1.255696 -0.869444 5 1 0 1.490567 1.255696 -0.869444 6 1 0 3.006965 1.257129 0.191356 7 6 0 -1.603650 -0.724728 -0.174767 8 6 0 -0.759486 -1.504596 0.505110 9 1 0 -2.388501 -1.182562 -0.804155 10 1 0 -0.818362 -2.599852 0.460918 11 1 0 0.043558 -1.108572 1.141444 12 6 0 -1.603650 0.724728 -0.174767 13 6 0 -0.759486 1.504596 0.505111 14 1 0 -2.388501 1.182563 -0.804155 15 1 0 -0.818362 2.599852 0.460918 16 1 0 0.043558 1.108571 1.141444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326262 0.000000 3 H 1.098633 2.131094 0.000000 4 H 1.099712 2.130759 1.850611 0.000000 5 H 2.130759 1.099712 3.120745 2.511392 0.000000 6 H 2.131094 1.098633 2.514259 3.120745 1.850611 7 C 3.858780 4.100310 4.655670 3.215383 3.738828 8 C 3.238289 3.804930 3.787589 2.648413 3.817244 9 H 4.691542 5.014712 5.487045 3.880308 4.582198 10 H 3.716790 4.550901 4.063089 2.984590 4.686819 11 H 2.695835 3.195002 3.115528 2.481764 3.424510 12 C 4.100310 3.858780 5.031856 3.738828 3.215382 13 C 3.804930 3.238288 4.680995 3.817244 2.648413 14 H 5.014712 4.691541 6.004514 4.582198 3.880307 15 H 4.550900 3.716789 5.438942 4.686819 2.984589 16 H 3.195002 2.695835 3.909090 3.424510 2.481764 6 7 8 9 10 6 H 0.000000 7 C 5.031855 0.000000 8 C 4.680995 1.335305 0.000000 9 H 6.004514 1.105320 2.114609 0.000000 10 H 5.438942 2.129992 1.097728 2.464641 0.000000 11 H 3.909090 2.143138 1.098470 3.115404 1.852010 12 C 4.655670 1.449455 2.478856 2.156357 3.474709 13 C 3.787589 2.478856 3.009191 3.404216 4.105108 14 H 5.487044 2.156357 3.404216 2.365125 4.286305 15 H 4.063088 3.474709 4.105108 4.286305 5.199704 16 H 3.115528 2.794046 2.806856 3.866466 3.867613 11 12 13 14 15 11 H 0.000000 12 C 2.794046 0.000000 13 C 2.806856 1.335305 0.000000 14 H 3.866466 1.105320 2.114609 0.000000 15 H 3.867613 2.129992 1.097728 2.464641 0.000000 16 H 2.217143 2.143138 1.098470 3.115404 1.852010 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3306533 2.0351064 1.4988333 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4438686690 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.760041080611E-01 A.U. after 10 cycles Convg = 0.3735D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.85D-02 Max=2.48D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.76D-03 Max=3.14D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.49D-04 Max=2.73D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.67D-05 Max=2.53D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.76D-06 Max=2.47D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.04D-07 Max=3.08D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.00D-08 Max=3.30D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.15D-09 Max=3.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.87 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 0.000793389 -0.000218419 0.000013106 2 6 0.000793387 0.000218419 0.000013104 3 1 -0.000093049 0.000128148 -0.000253830 4 1 0.000222319 0.000122502 0.000247920 5 1 0.000222321 -0.000122503 0.000247921 6 1 -0.000093048 -0.000128148 -0.000253829 7 6 -0.000503372 -0.000015172 0.000131684 8 6 -0.000322592 0.000020736 -0.000133311 9 1 -0.000046975 0.000003320 0.000037700 10 1 -0.000025919 0.000001160 -0.000009945 11 1 -0.000023801 -0.000001514 -0.000033325 12 6 -0.000503373 0.000015168 0.000131686 13 6 -0.000322589 -0.000020735 -0.000133312 14 1 -0.000046979 -0.000003319 0.000037699 15 1 -0.000025923 -0.000001159 -0.000009943 16 1 -0.000023796 0.000001514 -0.000033325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793389 RMS 0.000232026 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 10.97383 # 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 2.268614 -0.663119 -0.340464 2 6 0 2.268614 0.663119 -0.340465 3 1 0 3.041190 -1.257132 0.166715 4 1 0 1.491693 -1.255628 -0.845208 5 1 0 1.491693 1.255628 -0.845208 6 1 0 3.041190 1.257131 0.166715 7 6 0 -1.614826 -0.724735 -0.172199 8 6 0 -0.766648 -1.504501 0.502749 9 1 0 -2.403108 -1.182605 -0.797249 10 1 0 -0.825372 -2.599765 0.458595 11 1 0 0.039395 -1.108369 1.135196 12 6 0 -1.614826 0.724736 -0.172199 13 6 0 -0.766648 1.504501 0.502749 14 1 0 -2.403108 1.182606 -0.797249 15 1 0 -0.825372 2.599765 0.458595 16 1 0 0.039396 1.108369 1.135196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326239 0.000000 3 H 1.098615 2.131072 0.000000 4 H 1.099745 2.130719 1.850657 0.000000 5 H 2.130719 1.099745 3.120719 2.511256 0.000000 6 H 2.131072 1.098615 2.514263 3.120719 1.850657 7 C 3.887572 4.127415 4.698594 3.222615 3.745028 8 C 3.260636 3.823925 3.830632 2.641785 3.812532 9 H 4.722658 5.043841 5.529480 3.895780 4.595297 10 H 3.736555 4.567019 4.103433 2.979161 4.683242 11 H 2.710210 3.207049 3.157666 2.460255 3.408761 12 C 4.127416 3.887572 5.071601 3.745029 3.222615 13 C 3.823925 3.260636 4.715841 3.812533 2.641785 14 H 5.043842 4.722659 6.043337 4.595297 3.895780 15 H 4.567019 3.736555 5.469109 4.683242 2.979161 16 H 3.207048 2.710210 3.942628 3.408761 2.460255 6 7 8 9 10 6 H 0.000000 7 C 5.071601 0.000000 8 C 4.715841 1.335288 0.000000 9 H 6.043336 1.105315 2.114618 0.000000 10 H 5.469109 2.129994 1.097726 2.464698 0.000000 11 H 3.942629 2.143106 1.098461 3.115393 1.851992 12 C 4.698594 1.449471 2.478801 2.156392 3.474686 13 C 3.830632 2.478801 3.009001 3.404193 4.104924 14 H 5.529480 2.156392 3.404193 2.365211 4.286341 15 H 4.103433 3.474686 4.104924 4.286341 5.199531 16 H 3.157666 2.793922 2.806561 3.866358 3.867282 11 12 13 14 15 11 H 0.000000 12 C 2.793922 0.000000 13 C 2.806561 1.335288 0.000000 14 H 3.866358 1.105315 2.114618 0.000000 15 H 3.867282 2.129994 1.097726 2.464698 0.000000 16 H 2.216738 2.143106 1.098461 3.115393 1.851992 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3407649 2.0077758 1.4828501 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2748049140 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.758822917940E-01 A.U. after 10 cycles Convg = 0.4969D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.83D-02 Max=2.46D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.78D-03 Max=3.14D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.49D-04 Max=2.72D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.67D-05 Max=2.52D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.76D-06 Max=2.49D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.04D-07 Max=3.09D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.01D-08 Max=3.29D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.15D-09 Max=3.35D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.92 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 0.000766037 -0.000208431 -0.000001552 2 6 0.000766040 0.000208430 -0.000001551 3 1 -0.000097002 0.000122047 -0.000236066 4 1 0.000221403 0.000116958 0.000229264 5 1 0.000221401 -0.000116957 0.000229264 6 1 -0.000097003 -0.000122048 -0.000236067 7 6 -0.000471702 -0.000010860 0.000112135 8 6 -0.000324430 0.000016400 -0.000101090 9 1 -0.000044050 0.000002309 0.000030144 10 1 -0.000026204 0.000000949 -0.000007601 11 1 -0.000024051 -0.000000802 -0.000025233 12 6 -0.000471703 0.000010863 0.000112135 13 6 -0.000324433 -0.000016402 -0.000101090 14 1 -0.000044047 -0.000002310 0.000030145 15 1 -0.000026200 -0.000000949 -0.000007602 16 1 -0.000024056 0.000000801 -0.000025233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766040 RMS 0.000221858 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 11.22325 # 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 2.286361 -0.663108 -0.340781 2 6 0 2.286361 0.663108 -0.340782 3 1 0 3.074655 -1.257131 0.141574 4 1 0 1.493959 -1.255566 -0.821003 5 1 0 1.493959 1.255566 -0.821003 6 1 0 3.074655 1.257131 0.141574 7 6 0 -1.625772 -0.724743 -0.169892 8 6 0 -0.774236 -1.504395 0.500914 9 1 0 -2.416874 -1.182655 -0.791329 10 1 0 -0.832774 -2.599669 0.456764 11 1 0 0.034203 -1.108151 1.130203 12 6 0 -1.625772 0.724743 -0.169892 13 6 0 -0.774235 1.504395 0.500914 14 1 0 -2.416874 1.182655 -0.791329 15 1 0 -0.832774 2.599669 0.456764 16 1 0 0.034203 1.108151 1.130204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326217 0.000000 3 H 1.098607 2.131055 0.000000 4 H 1.099782 2.130687 1.850718 0.000000 5 H 2.130687 1.099782 3.120706 2.511132 0.000000 6 H 2.131055 1.098607 2.514263 3.120706 1.850718 7 C 3.916349 4.154530 4.740724 3.230858 3.752104 8 C 3.283819 3.843667 3.873529 2.637060 3.809141 9 H 4.753246 5.072500 5.570705 3.911625 4.608732 10 H 3.757040 4.583754 4.143641 2.975397 4.680728 11 H 2.726550 3.220772 3.200615 2.441275 3.394886 12 C 4.154530 3.916349 5.110661 3.752105 3.230857 13 C 3.843667 3.283819 4.750696 3.809141 2.637060 14 H 5.072500 4.753245 6.081098 4.608732 3.911624 15 H 4.583754 3.757040 5.499296 4.680728 2.975397 16 H 3.220772 2.726551 3.976971 3.394886 2.441275 6 7 8 9 10 6 H 0.000000 7 C 5.110661 0.000000 8 C 4.750696 1.335273 0.000000 9 H 6.081098 1.105309 2.114632 0.000000 10 H 5.499296 2.129998 1.097725 2.464759 0.000000 11 H 3.976971 2.143074 1.098448 3.115384 1.851970 12 C 4.740724 1.449485 2.478740 2.156430 3.474659 13 C 3.873529 2.478740 3.008791 3.404173 4.104719 14 H 5.570704 2.156430 3.404173 2.365310 4.286383 15 H 4.143640 3.474659 4.104719 4.286383 5.199338 16 H 3.200615 2.793791 2.806239 3.866246 3.866924 11 12 13 14 15 11 H 0.000000 12 C 2.793791 0.000000 13 C 2.806239 1.335273 0.000000 14 H 3.866246 1.105309 2.114632 0.000000 15 H 3.866924 2.129998 1.097725 2.464759 0.000000 16 H 2.216302 2.143074 1.098448 3.115383 1.851970 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3498623 1.9805827 1.4670103 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1022077696 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.757664487242E-01 A.U. after 10 cycles Convg = 0.3741D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.82D-02 Max=2.44D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.79D-03 Max=3.15D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.48D-04 Max=2.70D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.66D-05 Max=2.52D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.76D-06 Max=2.51D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.04D-07 Max=3.10D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.01D-08 Max=3.28D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.14D-09 Max=3.34D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.97 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 0.000735119 -0.000203957 -0.000012835 2 6 0.000735117 0.000203957 -0.000012836 3 1 -0.000105040 0.000119158 -0.000223636 4 1 0.000224155 0.000114617 0.000216211 5 1 0.000224157 -0.000114618 0.000216212 6 1 -0.000105039 -0.000119157 -0.000223635 7 6 -0.000440304 -0.000007438 0.000094152 8 6 -0.000322622 0.000012736 -0.000073551 9 1 -0.000041003 0.000001510 0.000023597 10 1 -0.000026129 0.000000768 -0.000005634 11 1 -0.000024176 -0.000000252 -0.000018304 12 6 -0.000440304 0.000007435 0.000094153 13 6 -0.000322620 -0.000012735 -0.000073552 14 1 -0.000041005 -0.000001509 0.000023597 15 1 -0.000026132 -0.000000768 -0.000005633 16 1 -0.000024173 0.000000253 -0.000018305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735119 RMS 0.000212510 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 11.47268 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.304224 -0.663098 -0.341345 2 6 0 2.304224 0.663098 -0.341345 3 1 0 3.107465 -1.257132 0.115679 4 1 0 1.497067 -1.255505 -0.796498 5 1 0 1.497067 1.255505 -0.796498 6 1 0 3.107465 1.257132 0.115679 7 6 0 -1.636454 -0.724749 -0.167858 8 6 0 -0.782184 -1.504284 0.499577 9 1 0 -2.429789 -1.182709 -0.786397 10 1 0 -0.840499 -2.599567 0.455385 11 1 0 0.028061 -1.107928 1.126437 12 6 0 -1.636454 0.724750 -0.167858 13 6 0 -0.782184 1.504284 0.499577 14 1 0 -2.429789 1.182709 -0.786397 15 1 0 -0.840499 2.599567 0.455385 16 1 0 0.028062 1.107927 1.126436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326196 0.000000 3 H 1.098610 2.131044 0.000000 4 H 1.099824 2.130659 1.850797 0.000000 5 H 2.130659 1.099824 3.120704 2.511011 0.000000 6 H 2.131044 1.098610 2.514264 3.120704 1.850797 7 C 3.944977 4.181526 4.782112 3.239729 3.759728 8 C 3.307667 3.864015 3.916355 2.633760 3.806736 9 H 4.783194 5.100584 5.610745 3.927544 4.622249 10 H 3.778092 4.600983 4.183773 2.972865 4.678997 11 H 2.744663 3.236021 3.244476 2.424342 3.382525 12 C 4.181526 3.944977 5.149079 3.759728 3.239729 13 C 3.864015 3.307667 4.785621 3.806736 2.633760 14 H 5.100584 4.783195 6.117822 4.622250 3.927544 15 H 4.600983 3.778092 5.529552 4.678997 2.972866 16 H 3.236021 2.744662 4.012214 3.382524 2.424342 6 7 8 9 10 6 H 0.000000 7 C 5.149079 0.000000 8 C 4.785621 1.335260 0.000000 9 H 6.117822 1.105305 2.114649 0.000000 10 H 5.529552 2.130004 1.097724 2.464822 0.000000 11 H 4.012215 2.143043 1.098430 3.115374 1.851944 12 C 4.782112 1.449499 2.478676 2.156472 3.474630 13 C 3.916355 2.478676 3.008568 3.404154 4.104503 14 H 5.610745 2.156472 3.404154 2.365418 4.286429 15 H 4.183773 3.474630 4.104503 4.286429 5.199133 16 H 3.244475 2.793656 2.805905 3.866132 3.866552 11 12 13 14 15 11 H 0.000000 12 C 2.793656 0.000000 13 C 2.805905 1.335260 0.000000 14 H 3.866132 1.105305 2.114649 0.000000 15 H 3.866552 2.130004 1.097724 2.464822 0.000000 16 H 2.215855 2.143043 1.098430 3.115374 1.851944 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3579980 1.9536910 1.4513854 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9275577570 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.756562564199E-01 A.U. after 10 cycles Convg = 0.3086D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.81D-02 Max=2.43D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.81D-03 Max=3.16D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.47D-04 Max=2.69D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.65D-05 Max=2.51D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.52D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.04D-07 Max=3.10D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.01D-08 Max=3.34D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.13D-09 Max=3.33D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.03 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 0.000701954 -0.000204788 -0.000021547 2 6 0.000701957 0.000204788 -0.000021546 3 1 -0.000117658 0.000119387 -0.000215675 4 1 0.000231194 0.000115315 0.000207763 5 1 0.000231192 -0.000115314 0.000207763 6 1 -0.000117659 -0.000119387 -0.000215676 7 6 -0.000409257 -0.000004709 0.000077377 8 6 -0.000318326 0.000009632 -0.000049510 9 1 -0.000037833 0.000000880 0.000017815 10 1 -0.000025817 0.000000612 -0.000003943 11 1 -0.000024257 0.000000164 -0.000012279 12 6 -0.000409255 0.000004711 0.000077374 13 6 -0.000318329 -0.000009632 -0.000049509 14 1 -0.000037831 -0.000000880 0.000017814 15 1 -0.000025814 -0.000000613 -0.000003945 16 1 -0.000024261 -0.000000165 -0.000012277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701957 RMS 0.000204146 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: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 11.72211 # 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 2.322122 -0.663089 -0.342128 2 6 0 2.322122 0.663088 -0.342128 3 1 0 3.139673 -1.257136 0.088782 4 1 0 1.500805 -1.255443 -0.771399 5 1 0 1.500805 1.255442 -0.771399 6 1 0 3.139673 1.257136 0.088782 7 6 0 -1.646832 -0.724755 -0.166111 8 6 0 -0.790449 -1.504171 0.498728 9 1 0 -2.441820 -1.182766 -0.782479 10 1 0 -0.848498 -2.599462 0.454436 11 1 0 0.021017 -1.107704 1.123902 12 6 0 -1.646832 0.724756 -0.166111 13 6 0 -0.790448 1.504171 0.498728 14 1 0 -2.441819 1.182766 -0.782480 15 1 0 -0.848498 2.599462 0.454436 16 1 0 0.021017 1.107704 1.123902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326177 0.000000 3 H 1.098620 2.131041 0.000000 4 H 1.099872 2.130633 1.850893 0.000000 5 H 2.130633 1.099872 3.120713 2.510885 0.000000 6 H 2.131041 1.098620 2.514272 3.120713 1.850893 7 C 3.973334 4.208288 4.822762 3.248942 3.767649 8 C 3.332049 3.884861 3.959159 2.631526 3.805066 9 H 4.812392 5.127985 5.649575 3.943310 4.635652 10 H 3.799591 4.618613 4.223867 2.971243 4.677840 11 H 2.764419 3.252696 3.289349 2.409100 3.371409 12 C 4.208288 3.973334 5.186858 3.767649 3.248941 13 C 3.884861 3.332049 4.820656 3.805066 2.631526 14 H 5.127985 4.812392 6.153477 4.635652 3.943309 15 H 4.618613 3.799591 5.559907 4.677840 2.971243 16 H 3.252697 2.764419 4.048452 3.371410 2.409101 6 7 8 9 10 6 H 0.000000 7 C 5.186858 0.000000 8 C 4.820656 1.335250 0.000000 9 H 6.153477 1.105300 2.114668 0.000000 10 H 5.559907 2.130010 1.097723 2.464886 0.000000 11 H 4.048451 2.143013 1.098410 3.115363 1.851913 12 C 4.822762 1.449511 2.478612 2.156514 3.474599 13 C 3.959159 2.478612 3.008341 3.404137 4.104283 14 H 5.649574 2.156514 3.404137 2.365532 4.286477 15 H 4.223867 3.474599 4.104283 4.286477 5.198925 16 H 3.289350 2.793522 2.805568 3.866020 3.866177 11 12 13 14 15 11 H 0.000000 12 C 2.793522 0.000000 13 C 2.805568 1.335250 0.000000 14 H 3.866020 1.105300 2.114668 0.000000 15 H 3.866177 2.130010 1.097723 2.464886 0.000000 16 H 2.215409 2.143013 1.098410 3.115363 1.851913 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3651882 1.9272260 1.4360336 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7520133045 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.755514112672E-01 A.U. after 10 cycles Convg = 0.3815D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.79D-02 Max=2.48D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.82D-03 Max=3.17D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.46D-04 Max=2.68D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.65D-05 Max=2.51D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.03D-07 Max=3.09D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.01D-08 Max=3.38D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-09 Max=3.32D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.08 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 0.000667565 -0.000210222 -0.000028411 2 6 0.000667561 0.000210222 -0.000028411 3 1 -0.000134697 0.000122324 -0.000210926 4 1 0.000242463 0.000118624 0.000202595 5 1 0.000242466 -0.000118626 0.000202595 6 1 -0.000134696 -0.000122323 -0.000210925 7 6 -0.000378589 -0.000002561 0.000061491 8 6 -0.000312485 0.000007044 -0.000027953 9 1 -0.000034517 0.000000398 0.000012643 10 1 -0.000025336 0.000000484 -0.000002446 11 1 -0.000024404 0.000000463 -0.000006992 12 6 -0.000378590 0.000002560 0.000061492 13 6 -0.000312482 -0.000007043 -0.000027954 14 1 -0.000034519 -0.000000397 0.000012643 15 1 -0.000025339 -0.000000484 -0.000002445 16 1 -0.000024401 -0.000000462 -0.000006994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667565 RMS 0.000196891 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: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 11.97154 # 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 2.339984 -0.663080 -0.343114 2 6 0 2.339984 0.663079 -0.343114 3 1 0 3.171276 -1.257146 0.060672 4 1 0 1.505036 -1.255375 -0.745462 5 1 0 1.505036 1.255375 -0.745463 6 1 0 3.171276 1.257146 0.060671 7 6 0 -1.656866 -0.724761 -0.164673 8 6 0 -0.798997 -1.504058 0.498369 9 1 0 -2.452917 -1.182825 -0.779622 10 1 0 -0.856736 -2.599358 0.453915 11 1 0 0.013090 -1.107486 1.122629 12 6 0 -1.656866 0.724761 -0.164673 13 6 0 -0.798996 1.504058 0.498369 14 1 0 -2.452917 1.182825 -0.779621 15 1 0 -0.856736 2.599358 0.453915 16 1 0 0.013090 1.107486 1.122628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326159 0.000000 3 H 1.098637 2.131045 0.000000 4 H 1.099925 2.130608 1.851002 0.000000 5 H 2.130608 1.099925 3.120731 2.510749 0.000000 6 H 2.131045 1.098637 2.514292 3.120731 1.851002 7 C 4.001307 4.234709 4.862630 3.258296 3.775696 8 C 3.356864 3.906120 4.001950 2.630119 3.803965 9 H 4.840720 5.154590 5.687104 3.958765 4.648804 10 H 3.821446 4.636569 4.263925 2.970314 4.677119 11 H 2.785738 3.270740 3.335309 2.395316 3.361366 12 C 4.234709 4.001307 5.223953 3.775696 3.258296 13 C 3.906120 3.356864 4.855809 3.803965 2.630119 14 H 5.154591 4.840721 6.187980 4.648804 3.958766 15 H 4.636570 3.821446 5.590362 4.677119 2.970314 16 H 3.270740 2.785737 4.085752 3.361365 2.395316 6 7 8 9 10 6 H 0.000000 7 C 5.223953 0.000000 8 C 4.855809 1.335241 0.000000 9 H 6.187979 1.105297 2.114688 0.000000 10 H 5.590362 2.130017 1.097722 2.464949 0.000000 11 H 4.085752 2.142983 1.098387 3.115353 1.851880 12 C 4.862630 1.449522 2.478548 2.156558 3.474569 13 C 4.001950 2.478548 3.008116 3.404123 4.104063 14 H 5.687104 2.156558 3.404123 2.365650 4.286527 15 H 4.263925 3.474569 4.104063 4.286527 5.198717 16 H 3.335309 2.793390 2.805235 3.865911 3.865808 11 12 13 14 15 11 H 0.000000 12 C 2.793390 0.000000 13 C 2.805235 1.335241 0.000000 14 H 3.865911 1.105297 2.114688 0.000000 15 H 3.865808 2.130017 1.097722 2.464949 0.000000 16 H 2.214972 2.142983 1.098387 3.115353 1.851880 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3714164 1.9012848 1.4210041 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5764683395 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.754516248950E-01 A.U. after 10 cycles Convg = 0.7103D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.78D-02 Max=2.52D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.83D-03 Max=3.19D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.45D-04 Max=2.66D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.51D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.02D-07 Max=3.09D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.01D-08 Max=3.42D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.10D-09 Max=3.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.14 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 0.000632562 -0.000219453 -0.000033939 2 6 0.000632566 0.000219452 -0.000033941 3 1 -0.000155741 0.000127498 -0.000208137 4 1 0.000257647 0.000124089 0.000199437 5 1 0.000257644 -0.000124088 0.000199438 6 1 -0.000155743 -0.000127499 -0.000208137 7 6 -0.000348321 -0.000000956 0.000046380 8 6 -0.000305667 0.000005003 -0.000008307 9 1 -0.000031017 0.000000057 0.000008016 10 1 -0.000024759 0.000000387 -0.000001064 11 1 -0.000024704 0.000000637 -0.000002387 12 6 -0.000348321 0.000000958 0.000046381 13 6 -0.000305668 -0.000005004 -0.000008307 14 1 -0.000031016 -0.000000057 0.000008016 15 1 -0.000024757 -0.000000387 -0.000001065 16 1 -0.000024706 -0.000000638 -0.000002386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632566 RMS 0.000190842 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: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 12.22097 # 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 2.357747 -0.663072 -0.344292 2 6 0 2.357747 0.663071 -0.344292 3 1 0 3.202217 -1.257163 0.031176 4 1 0 1.509692 -1.255300 -0.718501 5 1 0 1.509692 1.255299 -0.718501 6 1 0 3.202217 1.257163 0.031175 7 6 0 -1.666514 -0.724766 -0.163565 8 6 0 -0.807804 -1.503947 0.498511 9 1 0 -2.463024 -1.182884 -0.777873 10 1 0 -0.865189 -2.599256 0.453830 11 1 0 0.004292 -1.107276 1.122651 12 6 0 -1.666514 0.724767 -0.163565 13 6 0 -0.807803 1.503947 0.498511 14 1 0 -2.463024 1.182884 -0.777873 15 1 0 -0.865189 2.599256 0.453830 16 1 0 0.004292 1.107275 1.122651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326143 0.000000 3 H 1.098658 2.131057 0.000000 4 H 1.099983 2.130581 1.851123 0.000000 5 H 2.130581 1.099983 3.120756 2.510599 0.000000 6 H 2.131057 1.098658 2.514326 3.120756 1.851123 7 C 4.028789 4.260684 4.901623 3.267676 3.783768 8 C 3.382026 3.927721 4.044696 2.629397 3.803333 9 H 4.868062 5.180287 5.723201 3.973820 4.661624 10 H 3.843583 4.654793 4.303910 2.969956 4.676753 11 H 2.808556 3.290106 3.382382 2.382851 3.352287 12 C 4.260684 4.028789 5.260276 3.783768 3.267675 13 C 3.927721 3.382026 4.891052 3.803334 2.629397 14 H 5.180287 4.868062 6.221201 4.661624 3.973819 15 H 4.654793 3.843582 5.620889 4.676753 2.969956 16 H 3.290106 2.808556 4.124150 3.352287 2.382851 6 7 8 9 10 6 H 0.000000 7 C 5.260276 0.000000 8 C 4.891052 1.335234 0.000000 9 H 6.221201 1.105294 2.114709 0.000000 10 H 5.620889 2.130026 1.097721 2.465011 0.000000 11 H 4.124150 2.142955 1.098361 3.115342 1.851844 12 C 4.901623 1.449533 2.478486 2.156602 3.474539 13 C 4.044696 2.478486 3.007894 3.404111 4.103847 14 H 5.723200 2.156602 3.404111 2.365768 4.286578 15 H 4.303910 3.474539 4.103847 4.286578 5.198512 16 H 3.382382 2.793263 2.804912 3.865808 3.865449 11 12 13 14 15 11 H 0.000000 12 C 2.793264 0.000000 13 C 2.804912 1.335234 0.000000 14 H 3.865808 1.105294 2.114709 0.000000 15 H 3.865449 2.130026 1.097721 2.465011 0.000000 16 H 2.214551 2.142955 1.098361 3.115342 1.851844 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3766453 1.8759463 1.4063407 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4016373217 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.753566313781E-01 A.U. after 10 cycles Convg = 0.5017D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.77D-02 Max=2.56D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.84D-03 Max=3.22D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.45D-04 Max=2.65D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.50D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.54D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.01D-07 Max=3.08D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.00D-08 Max=3.45D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.09D-09 Max=3.30D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.19 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 0.000597257 -0.000231754 -0.000038409 2 6 0.000597253 0.000231754 -0.000038407 3 1 -0.000180332 0.000134484 -0.000206209 4 1 0.000276313 0.000131292 0.000197182 5 1 0.000276316 -0.000131293 0.000197181 6 1 -0.000180331 -0.000134484 -0.000206209 7 6 -0.000318437 0.000000071 0.000032089 8 6 -0.000298176 0.000003600 0.000009638 9 1 -0.000027274 -0.000000131 0.000003956 10 1 -0.000024103 0.000000325 0.000000228 11 1 -0.000025247 0.000000677 0.000001524 12 6 -0.000318438 -0.000000072 0.000032090 13 6 -0.000298175 -0.000003599 0.000009638 14 1 -0.000027275 0.000000131 0.000003957 15 1 -0.000024105 -0.000000325 0.000000229 16 1 -0.000025245 -0.000000676 0.000001522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597257 RMS 0.000186069 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: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 12.47039 # 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 2.375350 -0.663064 -0.345653 2 6 0 2.375350 0.663064 -0.345653 3 1 0 3.232395 -1.257189 0.000169 4 1 0 1.514755 -1.255215 -0.690373 5 1 0 1.514755 1.255215 -0.690373 6 1 0 3.232395 1.257189 0.000168 7 6 0 -1.675734 -0.724771 -0.162807 8 6 0 -0.816848 -1.503839 0.499163 9 1 0 -2.472086 -1.182943 -0.777276 10 1 0 -0.873837 -2.599156 0.454193 11 1 0 -0.005366 -1.107074 1.123994 12 6 0 -1.675734 0.724771 -0.162807 13 6 0 -0.816847 1.503839 0.499163 14 1 0 -2.472086 1.182944 -0.777276 15 1 0 -0.873836 2.599156 0.454194 16 1 0 -0.005366 1.107074 1.123993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326128 0.000000 3 H 1.098683 2.131077 0.000000 4 H 1.100045 2.130552 1.851254 0.000000 5 H 2.130552 1.100045 3.120787 2.510430 0.000000 6 H 2.131077 1.098683 2.514378 3.120787 1.851254 7 C 4.055678 4.286118 4.939612 3.277029 3.791819 8 C 3.407454 3.949596 4.087322 2.629292 3.803123 9 H 4.894303 5.204966 5.757694 3.988442 4.674084 10 H 3.865931 4.673227 4.343749 2.970114 4.676706 11 H 2.832810 3.310749 3.430542 2.371632 3.344115 12 C 4.286118 4.055678 5.295702 3.791819 3.277029 13 C 3.949596 3.407454 4.926321 3.803123 2.629292 14 H 5.204967 4.894304 6.252981 4.674085 3.988443 15 H 4.673227 3.865931 5.651431 4.676706 2.970114 16 H 3.310748 2.832810 4.163630 3.344114 2.371632 6 7 8 9 10 6 H 0.000000 7 C 5.295702 0.000000 8 C 4.926321 1.335230 0.000000 9 H 6.252981 1.105292 2.114730 0.000000 10 H 5.651431 2.130035 1.097720 2.465071 0.000000 11 H 4.163631 2.142928 1.098334 3.115331 1.851806 12 C 4.939612 1.449542 2.478426 2.156646 3.474511 13 C 4.087322 2.478426 3.007678 3.404102 4.103638 14 H 5.757694 2.156646 3.404102 2.365887 4.286630 15 H 4.343749 3.474511 4.103638 4.286630 5.198313 16 H 3.430541 2.793142 2.804600 3.865710 3.865102 11 12 13 14 15 11 H 0.000000 12 C 2.793142 0.000000 13 C 2.804600 1.335230 0.000000 14 H 3.865710 1.105292 2.114730 0.000000 15 H 3.865102 2.130035 1.097720 2.465071 0.000000 16 H 2.214147 2.142928 1.098334 3.115331 1.851806 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3808305 1.8512773 1.3920830 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2281217731 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.752662034183E-01 A.U. after 10 cycles Convg = 0.8063D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.78D-02 Max=2.59D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.85D-03 Max=3.25D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.44D-04 Max=2.64D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.50D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.54D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.00D-07 Max=3.07D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.98D-08 Max=3.47D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.08D-09 Max=3.29D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.24 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 0.000561696 -0.000246482 -0.000041940 2 6 0.000561698 0.000246482 -0.000041937 3 1 -0.000207987 0.000142912 -0.000204167 4 1 0.000297995 0.000139865 0.000194871 5 1 0.000297992 -0.000139864 0.000194871 6 1 -0.000207989 -0.000142912 -0.000204167 7 6 -0.000288928 0.000000455 0.000018805 8 6 -0.000290077 0.000002935 0.000025792 9 1 -0.000023244 -0.000000153 0.000000527 10 1 -0.000023382 0.000000303 0.000001438 11 1 -0.000026072 0.000000566 0.000004672 12 6 -0.000288925 -0.000000453 0.000018801 13 6 -0.000290080 -0.000002937 0.000025796 14 1 -0.000023243 0.000000154 0.000000525 15 1 -0.000023379 -0.000000303 0.000001436 16 1 -0.000026075 -0.000000568 0.000004676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561698 RMS 0.000182593 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: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 12.71981 # 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 2.392736 -0.663058 -0.347188 2 6 0 2.392736 0.663057 -0.347188 3 1 0 3.261675 -1.257225 -0.032431 4 1 0 1.520247 -1.255120 -0.660984 5 1 0 1.520247 1.255119 -0.660983 6 1 0 3.261675 1.257225 -0.032431 7 6 0 -1.684492 -0.724775 -0.162412 8 6 0 -0.826104 -1.503735 0.500327 9 1 0 -2.480061 -1.183002 -0.777852 10 1 0 -0.882659 -2.599060 0.455016 11 1 0 -0.015861 -1.106881 1.126659 12 6 0 -1.684492 0.724776 -0.162412 13 6 0 -0.826104 1.503735 0.500327 14 1 0 -2.480059 1.183003 -0.777853 15 1 0 -0.882658 2.599060 0.455016 16 1 0 -0.015862 1.106880 1.126660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326115 0.000000 3 H 1.098709 2.131105 0.000000 4 H 1.100110 2.130518 1.851393 0.000000 5 H 2.130518 1.100110 3.120821 2.510239 0.000000 6 H 2.131105 1.098709 2.514449 3.120821 1.851393 7 C 4.081880 4.310918 4.976442 3.286365 3.799857 8 C 3.433067 3.971675 4.129714 2.629794 3.803325 9 H 4.919346 5.228533 5.790397 4.002664 4.686209 10 H 3.888424 4.691817 4.383336 2.970789 4.676976 11 H 2.858416 3.332603 3.479704 2.361624 3.336815 12 C 4.310918 4.081879 5.330084 3.799857 3.286364 13 C 3.971675 3.433067 4.961519 3.803326 2.629794 14 H 5.228532 4.919344 6.283143 4.686209 4.002663 15 H 4.691817 3.888424 5.681904 4.676976 2.970788 16 H 3.332604 2.858417 4.204133 3.336817 2.361625 6 7 8 9 10 6 H 0.000000 7 C 5.330083 0.000000 8 C 4.961519 1.335227 0.000000 9 H 6.283143 1.105291 2.114753 0.000000 10 H 5.681904 2.130046 1.097719 2.465131 0.000000 11 H 4.204132 2.142904 1.098307 3.115322 1.851767 12 C 4.976441 1.449551 2.478369 2.156690 3.474483 13 C 4.129714 2.478369 3.007469 3.404096 4.103434 14 H 5.790395 2.156690 3.404096 2.366005 4.286683 15 H 4.383334 3.474483 4.103434 4.286683 5.198119 16 H 3.479704 2.793026 2.804300 3.865618 3.864768 11 12 13 14 15 11 H 0.000000 12 C 2.793026 0.000000 13 C 2.804300 1.335227 0.000000 14 H 3.865618 1.105291 2.114753 0.000000 15 H 3.864768 2.130046 1.097719 2.465131 0.000000 16 H 2.213761 2.142904 1.098307 3.115322 1.851767 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3839311 1.8273350 1.3782661 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0564431689 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.751801741824E-01 A.U. after 10 cycles Convg = 0.2825D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.80D-02 Max=2.63D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.86D-03 Max=3.27D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.44D-04 Max=2.63D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.50D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.54D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.98D-07 Max=3.05D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.97D-08 Max=3.48D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.06D-09 Max=3.28D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.30 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 0.000525796 -0.000263055 -0.000044530 2 6 0.000525786 0.000263055 -0.000044531 3 1 -0.000238214 0.000152454 -0.000201150 4 1 0.000322152 0.000149466 0.000191658 5 1 0.000322158 -0.000149470 0.000191659 6 1 -0.000238210 -0.000152450 -0.000201148 7 6 -0.000259777 0.000000138 0.000006751 8 6 -0.000281293 0.000003083 0.000039923 9 1 -0.000018903 -0.000000002 -0.000002205 10 1 -0.000022574 0.000000324 0.000002543 11 1 -0.000027190 0.000000306 0.000007010 12 6 -0.000259775 -0.000000138 0.000006752 13 6 -0.000281290 -0.000003084 0.000039924 14 1 -0.000018902 0.000000001 -0.000002204 15 1 -0.000022576 -0.000000325 0.000002545 16 1 -0.000027189 -0.000000305 0.000007006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525796 RMS 0.000180378 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: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 12.96922 # 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 2.409852 -0.663052 -0.348883 2 6 0 2.409852 0.663052 -0.348883 3 1 0 3.289895 -1.257271 -0.066661 4 1 0 1.526227 -1.255012 -0.630275 5 1 0 1.526227 1.255012 -0.630275 6 1 0 3.289895 1.257271 -0.066661 7 6 0 -1.692757 -0.724779 -0.162386 8 6 0 -0.835548 -1.503634 0.501998 9 1 0 -2.486917 -1.183061 -0.779601 10 1 0 -0.891635 -2.598966 0.456300 11 1 0 -0.027162 -1.106696 1.130623 12 6 0 -1.692757 0.724780 -0.162386 13 6 0 -0.835548 1.503634 0.501998 14 1 0 -2.486917 1.183062 -0.779601 15 1 0 -0.891634 2.598966 0.456300 16 1 0 -0.027162 1.106696 1.130623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326103 0.000000 3 H 1.098737 2.131142 0.000000 4 H 1.100177 2.130479 1.851537 0.000000 5 H 2.130479 1.100177 3.120857 2.510024 0.000000 6 H 2.131142 1.098737 2.514542 3.120857 1.851537 7 C 4.107310 4.335004 5.011939 3.295744 3.807933 8 C 3.458785 3.993888 4.171732 2.630938 3.803965 9 H 4.943104 5.250904 5.821112 4.016566 4.698066 10 H 3.910997 4.710508 4.422536 2.972021 4.677589 11 H 2.885272 3.355590 3.529735 2.352823 3.330382 12 C 4.335004 4.107310 5.363256 3.807933 3.295744 13 C 3.993888 3.458785 4.996523 3.803965 2.630938 14 H 5.250904 4.943103 6.311502 4.698067 4.016566 15 H 4.710508 3.910996 5.712201 4.677590 2.972021 16 H 3.355590 2.885272 4.245550 3.330382 2.352823 6 7 8 9 10 6 H 0.000000 7 C 5.363255 0.000000 8 C 4.996523 1.335226 0.000000 9 H 6.311502 1.105290 2.114777 0.000000 10 H 5.712201 2.130057 1.097719 2.465190 0.000000 11 H 4.245550 2.142881 1.098279 3.115315 1.851727 12 C 5.011939 1.449559 2.478314 2.156734 3.474457 13 C 4.171731 2.478314 3.007267 3.404093 4.103237 14 H 5.821112 2.156734 3.404093 2.366123 4.286736 15 H 4.422535 3.474457 4.103237 4.286736 5.197931 16 H 3.529735 2.792916 2.804011 3.865533 3.864447 11 12 13 14 15 11 H 0.000000 12 C 2.792916 0.000000 13 C 2.804011 1.335226 0.000000 14 H 3.865533 1.105290 2.114777 0.000000 15 H 3.864447 2.130057 1.097719 2.465190 0.000000 16 H 2.213392 2.142881 1.098279 3.115315 1.851727 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3859153 1.8041664 1.3649199 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8870463449 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.750984611176E-01 A.U. after 10 cycles Convg = 0.3014D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.81D-02 Max=2.66D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.87D-03 Max=3.27D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.43D-04 Max=2.61D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.50D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.54D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.97D-07 Max=3.03D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.95D-08 Max=3.48D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.05D-09 Max=3.27D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.35 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 0.000489344 -0.000280930 -0.000046124 2 6 0.000489348 0.000280929 -0.000046123 3 1 -0.000270461 0.000162793 -0.000196376 4 1 0.000348204 0.000159789 0.000186792 5 1 0.000348201 -0.000159787 0.000186792 6 1 -0.000270463 -0.000162795 -0.000196376 7 6 -0.000231040 -0.000000885 -0.000003769 8 6 -0.000271544 0.000004060 0.000051631 9 1 -0.000014299 0.000000324 -0.000004144 10 1 -0.000021681 0.000000387 0.000003535 11 1 -0.000028521 -0.000000099 0.000008453 12 6 -0.000231041 0.000000884 -0.000003767 13 6 -0.000271546 -0.000004059 0.000051631 14 1 -0.000014299 -0.000000323 -0.000004147 15 1 -0.000021680 -0.000000387 0.000003534 16 1 -0.000028521 0.000000098 0.000008456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489348 RMS 0.000179327 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: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 13.21863 # 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 2.426652 -0.663047 -0.350724 2 6 0 2.426652 0.663046 -0.350724 3 1 0 3.316878 -1.257328 -0.102511 4 1 0 1.532782 -1.254892 -0.598228 5 1 0 1.532782 1.254891 -0.598228 6 1 0 3.316877 1.257328 -0.102511 7 6 0 -1.700513 -0.724783 -0.162724 8 6 0 -0.845150 -1.503536 0.504156 9 1 0 -2.492655 -1.183120 -0.782487 10 1 0 -0.900745 -2.598874 0.458040 11 1 0 -0.039215 -1.106519 1.135822 12 6 0 -1.700513 0.724783 -0.162724 13 6 0 -0.845150 1.503536 0.504156 14 1 0 -2.492654 1.183121 -0.782487 15 1 0 -0.900744 2.598874 0.458040 16 1 0 -0.039215 1.106518 1.135823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326093 0.000000 3 H 1.098764 2.131185 0.000000 4 H 1.100246 2.130434 1.851685 0.000000 5 H 2.130434 1.100246 3.120894 2.509783 0.000000 6 H 2.131185 1.098764 2.514656 3.120894 1.851685 7 C 4.131906 4.358314 5.045933 3.305280 3.816146 8 C 3.484527 4.016166 4.213210 2.632800 3.805093 9 H 4.965529 5.272033 5.849662 4.030291 4.709776 10 H 3.933585 4.729249 4.461199 2.973894 4.678596 11 H 2.913243 3.379597 3.580443 2.345234 3.324810 12 C 4.358314 4.131905 5.395053 3.816146 3.305279 13 C 4.016166 3.484527 5.031192 3.805093 2.632800 14 H 5.272032 4.965528 6.337888 4.709777 4.030290 15 H 4.729248 3.933585 5.742199 4.678596 2.973893 16 H 3.379598 2.913244 4.287727 3.324811 2.345234 6 7 8 9 10 6 H 0.000000 7 C 5.395053 0.000000 8 C 5.031192 1.335226 0.000000 9 H 6.337888 1.105291 2.114802 0.000000 10 H 5.742199 2.130069 1.097718 2.465248 0.000000 11 H 4.287726 2.142862 1.098252 3.115309 1.851688 12 C 5.045932 1.449566 2.478261 2.156778 3.474432 13 C 4.213210 2.478261 3.007071 3.404092 4.103046 14 H 5.849661 2.156778 3.404092 2.366240 4.286790 15 H 4.461199 3.474432 4.103046 4.286790 5.197749 16 H 3.580443 2.792812 2.803733 3.865453 3.864138 11 12 13 14 15 11 H 0.000000 12 C 2.792812 0.000000 13 C 2.803733 1.335226 0.000000 14 H 3.865453 1.105291 2.114802 0.000000 15 H 3.864138 2.130069 1.097718 2.465248 0.000000 16 H 2.213037 2.142862 1.098252 3.115309 1.851688 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3867718 1.7818051 1.3520656 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7202869771 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.750210886921E-01 A.U. after 10 cycles Convg = 0.6422D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.83D-02 Max=2.68D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.88D-03 Max=3.16D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.43D-04 Max=2.60D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.50D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.55D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.95D-07 Max=3.01D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.92D-08 Max=3.48D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.03D-09 Max=3.26D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.40 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 0.000452131 -0.000299537 -0.000046631 2 6 0.000452129 0.000299538 -0.000046631 3 1 -0.000304077 0.000173620 -0.000189133 4 1 0.000375418 0.000170490 0.000179582 5 1 0.000375421 -0.000170492 0.000179582 6 1 -0.000304076 -0.000173619 -0.000189132 7 6 -0.000202841 -0.000002566 -0.000012463 8 6 -0.000260510 0.000005797 0.000060543 9 1 -0.000009525 0.000000802 -0.000005269 10 1 -0.000020662 0.000000484 0.000004360 11 1 -0.000029935 -0.000000619 0.000009011 12 6 -0.000202840 0.000002567 -0.000012465 13 6 -0.000260511 -0.000005797 0.000060544 14 1 -0.000009524 -0.000000802 -0.000005267 15 1 -0.000020663 -0.000000484 0.000004361 16 1 -0.000029935 0.000000620 0.000009008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452131 RMS 0.000179277 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 13.46803 # 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 2.443101 -0.663042 -0.352692 2 6 0 2.443101 0.663042 -0.352692 3 1 0 3.342444 -1.257396 -0.139933 4 1 0 1.540024 -1.254758 -0.564863 5 1 0 1.540024 1.254758 -0.564863 6 1 0 3.342444 1.257396 -0.139933 7 6 0 -1.707753 -0.724786 -0.163411 8 6 0 -0.854881 -1.503441 0.506769 9 1 0 -2.497295 -1.183178 -0.786445 10 1 0 -0.909966 -2.598786 0.460217 11 1 0 -0.051954 -1.106348 1.142163 12 6 0 -1.707752 0.724787 -0.163411 13 6 0 -0.854881 1.503441 0.506770 14 1 0 -2.497295 1.183179 -0.786445 15 1 0 -0.909966 2.598786 0.460217 16 1 0 -0.051954 1.106348 1.142163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326084 0.000000 3 H 1.098791 2.131236 0.000000 4 H 1.100315 2.130381 1.851835 0.000000 5 H 2.130381 1.100315 3.120930 2.509516 0.000000 6 H 2.131236 1.098791 2.514792 3.120930 1.851835 7 C 4.155626 4.380808 5.078259 3.315130 3.824632 8 C 3.510218 4.038441 4.253974 2.635490 3.806786 9 H 4.986602 5.291898 5.875886 4.044029 4.721501 10 H 3.956132 4.747989 4.499167 2.976516 4.680068 11 H 2.942178 3.404502 3.631600 2.338878 3.320113 12 C 4.380808 4.155626 5.425319 3.824632 3.315129 13 C 4.038441 3.510218 5.065371 3.806787 2.635490 14 H 5.291898 4.986602 6.362149 4.721502 4.044028 15 H 4.747989 3.956132 5.771768 4.680068 2.976516 16 H 3.404502 2.942178 4.330472 3.320113 2.338879 6 7 8 9 10 6 H 0.000000 7 C 5.425319 0.000000 8 C 5.065371 1.335228 0.000000 9 H 6.362149 1.105292 2.114827 0.000000 10 H 5.771768 2.130082 1.097717 2.465304 0.000000 11 H 4.330472 2.142844 1.098225 3.115305 1.851650 12 C 5.078258 1.449573 2.478211 2.156821 3.474408 13 C 4.253974 2.478211 3.006881 3.404093 4.102860 14 H 5.875886 2.156821 3.404093 2.366357 4.286844 15 H 4.499166 3.474408 4.102860 4.286844 5.197571 16 H 3.631600 2.792713 2.803464 3.865379 3.863839 11 12 13 14 15 11 H 0.000000 12 C 2.792713 0.000000 13 C 2.803464 1.335228 0.000000 14 H 3.865379 1.105292 2.114827 0.000000 15 H 3.863839 2.130082 1.097717 2.465304 0.000000 16 H 2.212696 2.142844 1.098225 3.115305 1.851650 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3865071 1.7602688 1.3397146 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5564019236 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.749482061702E-01 A.U. after 10 cycles Convg = 0.6102D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.84D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.88D-03 Max=2.93D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.43D-04 Max=2.59D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.55D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.93D-07 Max=2.99D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.90D-08 Max=3.47D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.02D-09 Max=3.25D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.45 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 0.000413899 -0.000318354 -0.000045974 2 6 0.000413903 0.000318353 -0.000045975 3 1 -0.000338344 0.000184630 -0.000178811 4 1 0.000403043 0.000181270 0.000169461 5 1 0.000403041 -0.000181269 0.000169462 6 1 -0.000338345 -0.000184631 -0.000178811 7 6 -0.000175347 -0.000004795 -0.000019100 8 6 -0.000247775 0.000008151 0.000066306 9 1 -0.000004727 0.000001402 -0.000005565 10 1 -0.000019504 0.000000607 0.000004992 11 1 -0.000031245 -0.000001221 0.000008691 12 6 -0.000175346 0.000004795 -0.000019102 13 6 -0.000247775 -0.000008151 0.000066306 14 1 -0.000004727 -0.000001401 -0.000005566 15 1 -0.000019503 -0.000000606 0.000004991 16 1 -0.000031246 0.000001220 0.000008694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413903 RMS 0.000180028 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: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 13.71743 # 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 2.459178 -0.663039 -0.354767 2 6 0 2.459178 0.663038 -0.354767 3 1 0 3.366422 -1.257474 -0.178835 4 1 0 1.548084 -1.254613 -0.530231 5 1 0 1.548083 1.254612 -0.530231 6 1 0 3.366421 1.257474 -0.178835 7 6 0 -1.714485 -0.724790 -0.164425 8 6 0 -0.864711 -1.503348 0.509795 9 1 0 -2.500887 -1.183236 -0.791381 10 1 0 -0.919283 -2.598699 0.462804 11 1 0 -0.065301 -1.106184 1.149519 12 6 0 -1.714485 0.724790 -0.164425 13 6 0 -0.864711 1.503348 0.509796 14 1 0 -2.500886 1.183236 -0.791382 15 1 0 -0.919282 2.598699 0.462804 16 1 0 -0.065301 1.106183 1.149520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326077 0.000000 3 H 1.098816 2.131293 0.000000 4 H 1.100382 2.130321 1.851983 0.000000 5 H 2.130321 1.100382 3.120963 2.509225 0.000000 6 H 2.131293 1.098816 2.514948 3.120963 1.851983 7 C 4.178458 4.402472 5.108774 3.325490 3.833562 8 C 3.535793 4.060658 4.293851 2.639148 3.809144 9 H 5.006344 5.310518 5.899664 4.058011 4.733441 10 H 3.978593 4.766692 4.536281 2.980031 4.682096 11 H 2.971910 3.430163 3.682951 2.333795 3.316312 12 C 4.402472 4.178457 5.453915 3.833563 3.325489 13 C 4.060658 3.535792 5.098905 3.809145 2.639148 14 H 5.310518 5.006343 6.384166 4.733441 4.058010 15 H 4.766692 3.978592 5.800778 4.682096 2.980030 16 H 3.430164 2.971911 4.373571 3.316313 2.333796 6 7 8 9 10 6 H 0.000000 7 C 5.453915 0.000000 8 C 5.098905 1.335231 0.000000 9 H 6.384167 1.105294 2.114853 0.000000 10 H 5.800778 2.130094 1.097716 2.465358 0.000000 11 H 4.373570 2.142830 1.098200 3.115303 1.851612 12 C 5.108774 1.449579 2.478162 2.156864 3.474384 13 C 4.293850 2.478162 3.006696 3.404096 4.102680 14 H 5.899662 2.156864 3.404096 2.366472 4.286897 15 H 4.536280 3.474384 4.102680 4.286897 5.197399 16 H 3.682952 2.792619 2.803205 3.865309 3.863550 11 12 13 14 15 11 H 0.000000 12 C 2.792619 0.000000 13 C 2.803205 1.335231 0.000000 14 H 3.865309 1.105294 2.114853 0.000000 15 H 3.863550 2.130094 1.097716 2.465358 0.000000 16 H 2.212367 2.142830 1.098200 3.115303 1.851612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3851467 1.7395567 1.3278664 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3954840582 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.748800973948E-01 A.U. after 10 cycles Convg = 0.6653D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.84D-02 Max=2.72D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.89D-03 Max=2.66D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.42D-04 Max=2.58D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.56D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.90D-07 Max=2.97D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.87D-08 Max=3.45D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.01D-09 Max=3.23D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.49 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 0.000374438 -0.000336846 -0.000044079 2 6 0.000374431 0.000336846 -0.000044077 3 1 -0.000372452 0.000195521 -0.000164926 4 1 0.000430219 0.000191816 0.000155971 5 1 0.000430223 -0.000191818 0.000155971 6 1 -0.000372450 -0.000195519 -0.000164925 7 6 -0.000148801 -0.000007405 -0.000023477 8 6 -0.000232899 0.000010915 0.000068628 9 1 -0.000000102 0.000002074 -0.000005072 10 1 -0.000018177 0.000000742 0.000005388 11 1 -0.000032228 -0.000001853 0.000007565 12 6 -0.000148800 0.000007407 -0.000023477 13 6 -0.000232898 -0.000010916 0.000068628 14 1 -0.000000100 -0.000002076 -0.000005070 15 1 -0.000018178 -0.000000743 0.000005390 16 1 -0.000032229 0.000001855 0.000007562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430223 RMS 0.000181346 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.458739 -0.663039 -0.354624 2 6 0 2.458739 0.663039 -0.354624 3 1 0 3.365651 -1.257462 -0.180951 4 1 0 1.547996 -1.254617 -0.527900 5 1 0 1.547996 1.254616 -0.527900 6 1 0 3.365651 1.257462 -0.180951 7 6 0 -1.714256 -0.724790 -0.164488 8 6 0 -0.864487 -1.503350 0.509717 9 1 0 -2.500632 -1.183235 -0.791457 10 1 0 -0.919020 -2.598701 0.462687 11 1 0 -0.065135 -1.106180 1.149490 12 6 0 -1.714255 0.724790 -0.164488 13 6 0 -0.864486 1.503350 0.509717 14 1 0 -2.500631 1.183236 -0.791457 15 1 0 -0.919019 2.598701 0.462687 16 1 0 -0.065135 1.106179 1.149491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326078 0.000000 3 H 1.098176 2.130957 0.000000 4 H 1.099746 2.129995 1.850473 0.000000 5 H 2.129995 1.099746 3.120061 2.509233 0.000000 6 H 2.130957 1.098176 2.514924 3.120061 1.850473 7 C 4.177780 4.401829 5.107784 3.324917 3.833067 8 C 3.535115 4.060068 4.293198 2.637914 3.808294 9 H 5.005675 5.309888 5.898432 4.057826 4.733284 10 H 3.977943 4.766151 4.535591 2.978925 4.681397 11 H 2.971308 3.429640 3.682831 2.331923 3.314994 12 C 4.401829 4.177780 5.452985 3.833067 3.324916 13 C 4.060068 3.535114 5.098350 3.808294 2.637914 14 H 5.309888 5.005675 6.383024 4.733284 4.057825 15 H 4.766151 3.977943 5.800229 4.681397 2.978924 16 H 3.429640 2.971308 4.373462 3.314995 2.331923 6 7 8 9 10 6 H 0.000000 7 C 5.452984 0.000000 8 C 5.098349 1.335222 0.000000 9 H 6.383024 1.105283 2.114828 0.000000 10 H 5.800229 2.130092 1.097715 2.465343 0.000000 11 H 4.373461 2.142802 1.098188 3.115263 1.851604 12 C 5.107784 1.449580 2.478158 2.156858 3.474383 13 C 4.293197 2.478158 3.006700 3.404081 4.102683 14 H 5.898431 2.156858 3.404081 2.366471 4.286889 15 H 4.535591 3.474383 4.102683 4.286889 5.197402 16 H 3.682832 2.792595 2.803198 3.865274 3.863542 11 12 13 14 15 11 H 0.000000 12 C 2.792595 0.000000 13 C 2.803198 1.335222 0.000000 14 H 3.865274 1.105283 2.114828 0.000000 15 H 3.863542 2.130092 1.097715 2.465343 0.000000 16 H 2.212359 2.142802 1.098188 3.115263 1.851604 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3853655 1.7401681 1.3282018 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4045436214 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.748787377871E-01 A.U. after 8 cycles Convg = 0.7051D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000376980 -0.000000772 -0.000049770 2 6 0.000376980 0.000000772 -0.000049767 3 1 0.000044573 0.000000421 -0.000081371 4 1 0.000018455 0.000000815 0.000072664 5 1 0.000018453 -0.000000816 0.000072666 6 1 0.000044572 -0.000000420 -0.000081370 7 6 -0.000153712 -0.000000081 -0.000027952 8 6 -0.000234334 0.000002165 0.000076100 9 1 -0.000006103 -0.000000110 -0.000010771 10 1 -0.000018637 0.000000171 0.000005505 11 1 -0.000027223 0.000000322 0.000015595 12 6 -0.000153706 0.000000082 -0.000027960 13 6 -0.000234338 -0.000002166 0.000076105 14 1 -0.000006100 0.000000111 -0.000010775 15 1 -0.000018633 -0.000000171 0.000005501 16 1 -0.000027228 -0.000000323 0.000015601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376980 RMS 0.000101130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000134 Magnitude of corrector gradient = 0.0007022489 Magnitude of analytic gradient = 0.0007006479 Magnitude of difference = 0.0000055967 Angle between gradients (degrees)= 0.4380 Pt 56 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24931 NET REACTION COORDINATE UP TO THIS POINT = 13.96674 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.474572 -0.663035 -0.356649 2 6 0 2.474571 0.663035 -0.356648 3 1 0 3.389354 -1.257546 -0.220521 4 1 0 1.555840 -1.254479 -0.492513 5 1 0 1.555839 1.254478 -0.492512 6 1 0 3.389353 1.257546 -0.220520 7 6 0 -1.720751 -0.724793 -0.165666 8 6 0 -0.874298 -1.503259 0.512847 9 1 0 -2.503781 -1.183293 -0.796809 10 1 0 -0.928297 -2.598616 0.465355 11 1 0 -0.078678 -1.106016 1.157212 12 6 0 -1.720750 0.724793 -0.165667 13 6 0 -0.874298 1.503259 0.512848 14 1 0 -2.503777 1.183294 -0.796813 15 1 0 -0.928294 2.598616 0.465354 16 1 0 -0.078681 1.106016 1.157216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326069 0.000000 3 H 1.099455 2.131663 0.000000 4 H 1.101060 2.130583 1.853581 0.000000 5 H 2.130583 1.101060 3.121862 2.508956 0.000000 6 H 2.131663 1.099455 2.515092 3.121862 1.853581 7 C 4.200122 4.423038 5.138094 3.335183 3.841924 8 C 3.560468 4.082129 4.333236 2.641631 3.810699 9 H 5.024780 5.327913 5.921711 4.071632 4.745086 10 H 4.000210 4.784722 4.572855 2.982474 4.683457 11 H 3.001182 3.455488 3.734750 2.327076 3.311369 12 C 4.423038 4.200120 5.481408 3.841925 3.335180 13 C 4.082130 3.560468 5.132115 3.810701 2.641629 14 H 5.327911 5.024775 6.404592 4.745084 4.071627 15 H 4.784721 4.000207 5.829451 4.683457 2.982471 16 H 3.455493 3.001186 4.417222 3.311374 2.327079 6 7 8 9 10 6 H 0.000000 7 C 5.481409 0.000000 8 C 5.132114 1.335242 0.000000 9 H 6.404595 1.105305 2.114897 0.000000 10 H 5.829452 2.130114 1.097715 2.465430 0.000000 11 H 4.417218 2.142834 1.098189 3.115332 1.851586 12 C 5.138092 1.449586 2.478120 2.156912 3.474366 13 C 4.333235 2.478120 3.006518 3.404111 4.102505 14 H 5.921707 2.156912 3.404111 2.366586 4.286962 15 H 4.572851 3.474366 4.102505 4.286962 5.197231 16 H 3.734753 2.792538 2.802951 3.865263 3.863265 11 12 13 14 15 11 H 0.000000 12 C 2.792538 0.000000 13 C 2.802951 1.335242 0.000000 14 H 3.865263 1.105305 2.114897 0.000000 15 H 3.863265 2.130114 1.097715 2.465430 0.000000 16 H 2.212032 2.142834 1.098189 3.115332 1.851586 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3833394 1.7200343 1.3166793 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2396555035 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.748207135235E-01 A.U. after 10 cycles Convg = 0.7522D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.25D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.85D-02 Max=2.74D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.89D-03 Max=2.71D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.42D-04 Max=2.58D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.76D-06 Max=2.56D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.88D-07 Max=2.94D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.85D-08 Max=3.43D-07 LinEq1: Iter= 8 NonCon= 0 RMS=5.99D-09 Max=3.22D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.56 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 0.000344327 -0.000674266 -0.000045590 2 6 0.000344302 0.000674267 -0.000045584 3 1 -0.000810268 0.000391755 -0.000203341 4 1 0.000858567 0.000383465 0.000193278 5 1 0.000858581 -0.000383477 0.000193280 6 1 -0.000810258 -0.000391745 -0.000203338 7 6 -0.000119228 -0.000015961 -0.000025480 8 6 -0.000227117 0.000020923 0.000074225 9 1 0.000010260 0.000004532 -0.000001026 10 1 -0.000017015 0.000001369 0.000006085 11 1 -0.000039532 -0.000004250 0.000001848 12 6 -0.000119218 0.000015972 -0.000025484 13 6 -0.000227110 -0.000020931 0.000074221 14 1 0.000010271 -0.000004539 -0.000001015 15 1 -0.000017018 -0.000001371 0.000006091 16 1 -0.000039543 0.000004256 0.000001832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000858581 RMS 0.000317730 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: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 14.21612 # 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 2.490596 -0.663034 -0.359251 2 6 0 2.490596 0.663034 -0.359251 3 1 0 3.409005 -1.257656 -0.258569 4 1 0 1.568003 -1.254273 -0.459668 5 1 0 1.568002 1.254272 -0.459667 6 1 0 3.409004 1.257657 -0.258568 7 6 0 -1.726774 -0.724795 -0.167198 8 6 0 -0.884733 -1.503170 0.516883 9 1 0 -2.505582 -1.183349 -0.803493 10 1 0 -0.938366 -2.598533 0.469127 11 1 0 -0.093472 -1.105879 1.166497 12 6 0 -1.726773 0.724795 -0.167198 13 6 0 -0.884733 1.503170 0.516883 14 1 0 -2.505580 1.183350 -0.803495 15 1 0 -0.938365 2.598533 0.469127 16 1 0 -0.093473 1.105879 1.166499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326068 0.000000 3 H 1.098720 2.131352 0.000000 4 H 1.100375 2.130100 1.851955 0.000000 5 H 2.130100 1.100375 3.120819 2.508544 0.000000 6 H 2.131352 1.098720 2.515313 3.120819 1.851955 7 C 4.222192 4.444003 5.164156 3.349842 3.854580 8 C 3.586961 4.105228 4.370102 2.651701 3.817466 9 H 5.042804 5.344929 5.940100 4.088684 4.759653 10 H 4.023698 4.804353 4.607290 2.991919 4.689205 11 H 3.033385 3.483441 3.784335 2.329577 3.312886 12 C 4.444003 4.222191 5.505877 3.854581 3.349840 13 C 4.105228 3.586960 5.163301 3.817467 2.651699 14 H 5.344928 5.042802 6.421664 4.759653 4.088681 15 H 4.804353 4.023697 5.856565 4.689206 2.991917 16 H 3.483443 3.033386 4.459200 3.312889 2.329578 6 7 8 9 10 6 H 0.000000 7 C 5.505876 0.000000 8 C 5.163300 1.335240 0.000000 9 H 6.421664 1.105299 2.114906 0.000000 10 H 5.856566 2.130115 1.097714 2.465456 0.000000 11 H 4.459198 2.142812 1.098150 3.115307 1.851536 12 C 5.164155 1.449590 2.478069 2.156949 3.474335 13 C 4.370100 2.478069 3.006340 3.404105 4.102332 14 H 5.940098 2.156949 3.404105 2.366699 4.286999 15 H 4.607288 3.474335 4.102332 4.286999 5.197066 16 H 3.784335 2.792451 2.802718 3.865191 3.863009 11 12 13 14 15 11 H 0.000000 12 C 2.792451 0.000000 13 C 2.802718 1.335240 0.000000 14 H 3.865191 1.105299 2.114906 0.000000 15 H 3.863009 2.130115 1.097714 2.465456 0.000000 16 H 2.211758 2.142812 1.098150 3.115307 1.851536 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3793126 1.7000263 1.3053346 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0779388965 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.747599443388E-01 A.U. after 10 cycles Convg = 0.7064D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.25D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.84D-02 Max=2.74D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.89D-03 Max=2.73D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.42D-04 Max=2.56D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.63D-05 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.57D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.87D-07 Max=2.93D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.82D-08 Max=3.40D-07 LinEq1: Iter= 8 NonCon= 0 RMS=5.98D-09 Max=3.21D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.57 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 0.000282874 -0.000299639 -0.000032457 2 6 0.000282875 0.000299637 -0.000032457 3 1 -0.000346715 0.000173628 -0.000118964 4 1 0.000392208 0.000171610 0.000111917 5 1 0.000392204 -0.000171607 0.000111919 6 1 -0.000346716 -0.000173630 -0.000118965 7 6 -0.000098546 -0.000014520 -0.000022307 8 6 -0.000191618 0.000018038 0.000055202 9 1 0.000008075 0.000003694 -0.000000447 10 1 -0.000014780 0.000000993 0.000005024 11 1 -0.000031494 -0.000002900 0.000002031 12 6 -0.000098550 0.000014512 -0.000022308 13 6 -0.000191620 -0.000018031 0.000055203 14 1 0.000008068 -0.000003689 -0.000000457 15 1 -0.000014778 -0.000000992 0.000005021 16 1 -0.000031486 0.000002895 0.000002043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392208 RMS 0.000155858 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.489739 -0.663034 -0.358908 2 6 0 2.489739 0.663033 -0.358908 3 1 0 3.407947 -1.257642 -0.262515 4 1 0 1.567390 -1.254298 -0.455172 5 1 0 1.567389 1.254297 -0.455171 6 1 0 3.407946 1.257643 -0.262514 7 6 0 -1.726342 -0.724795 -0.167338 8 6 0 -0.884281 -1.503173 0.516678 9 1 0 -2.505122 -1.183348 -0.803633 10 1 0 -0.937828 -2.598535 0.468834 11 1 0 -0.093130 -1.105869 1.166391 12 6 0 -1.726341 0.724795 -0.167338 13 6 0 -0.884281 1.503173 0.516679 14 1 0 -2.505119 1.183349 -0.803636 15 1 0 -0.937826 2.598535 0.468833 16 1 0 -0.093131 1.105869 1.166393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326067 0.000000 3 H 1.098161 2.131055 0.000000 4 H 1.099813 2.129824 1.850616 0.000000 5 H 2.129824 1.099813 3.120033 2.508595 0.000000 6 H 2.131055 1.098161 2.515285 3.120033 1.850616 7 C 4.220883 4.442758 5.162743 3.348416 3.853351 8 C 3.585596 4.104036 4.369285 2.648985 3.815602 9 H 5.041542 5.343738 5.938242 4.088008 4.759085 10 H 4.022380 4.803249 4.606368 2.989461 4.687666 11 H 3.032137 3.482350 3.784488 2.325688 3.310161 12 C 4.442758 4.220882 5.504547 3.853352 3.348414 13 C 4.104036 3.585595 5.162603 3.815603 2.648984 14 H 5.343737 5.041539 6.419938 4.759084 4.088005 15 H 4.803248 4.022378 5.855828 4.687667 2.989459 16 H 3.482353 3.032139 4.459318 3.310165 2.325689 6 7 8 9 10 6 H 0.000000 7 C 5.504547 0.000000 8 C 5.162602 1.335222 0.000000 9 H 6.419939 1.105279 2.114861 0.000000 10 H 5.855829 2.130110 1.097713 2.465428 0.000000 11 H 4.459315 2.142763 1.098133 3.115237 1.851527 12 C 5.162741 1.449590 2.478061 2.156938 3.474333 13 C 4.369284 2.478061 3.006346 3.404078 4.102337 14 H 5.938239 2.156938 3.404078 2.366698 4.286984 15 H 4.606366 3.474333 4.102337 4.286984 5.197070 16 H 3.784489 2.792408 2.802703 3.865128 3.862992 11 12 13 14 15 11 H 0.000000 12 C 2.792408 0.000000 13 C 2.802703 1.335222 0.000000 14 H 3.865128 1.105279 2.114861 0.000000 15 H 3.862992 2.130110 1.097713 2.465428 0.000000 16 H 2.211738 2.142763 1.098133 3.115237 1.851527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3796853 1.7011552 1.3059653 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0920121626 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.747584398644E-01 A.U. after 8 cycles Convg = 0.8730D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000293301 -0.000005685 -0.000041748 2 6 0.000293301 0.000005685 -0.000041753 3 1 0.000023876 0.000003338 -0.000073064 4 1 0.000024909 0.000003488 0.000065599 5 1 0.000024910 -0.000003488 0.000065597 6 1 0.000023877 -0.000003338 -0.000073065 7 6 -0.000108443 -0.000000123 -0.000032438 8 6 -0.000192513 0.000001667 0.000072394 9 1 -0.000002190 -0.000000065 -0.000010978 10 1 -0.000015364 0.000000134 0.000005433 11 1 -0.000023573 0.000000224 0.000014803 12 6 -0.000108450 0.000000123 -0.000032428 13 6 -0.000192508 -0.000001666 0.000072387 14 1 -0.000002196 0.000000064 -0.000010971 15 1 -0.000015370 -0.000000135 0.000005440 16 1 -0.000023565 -0.000000223 0.000014793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293301 RMS 0.000080348 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000676 Magnitude of corrector gradient = 0.0005624602 Magnitude of analytic gradient = 0.0005566647 Magnitude of difference = 0.0000222942 Angle between gradients (degrees)= 2.2045 Pt 58 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24906 NET REACTION COORDINATE UP TO THIS POINT = 14.46517 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.504588 -0.663030 -0.361075 2 6 0 2.504588 0.663030 -0.361076 3 1 0 3.427827 -1.257743 -0.305453 4 1 0 1.577047 -1.254148 -0.416734 5 1 0 1.577047 1.254147 -0.416736 6 1 0 3.427827 1.257743 -0.305454 7 6 0 -1.731779 -0.724797 -0.169063 8 6 0 -0.894090 -1.503090 0.520468 9 1 0 -2.506276 -1.183403 -0.810592 10 1 0 -0.947099 -2.598456 0.472164 11 1 0 -0.107537 -1.105720 1.175730 12 6 0 -1.731780 0.724798 -0.169061 13 6 0 -0.894089 1.503090 0.520467 14 1 0 -2.506280 1.183404 -0.810587 15 1 0 -0.947100 2.598456 0.472167 16 1 0 -0.107533 1.105720 1.175725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326060 0.000000 3 H 1.099612 2.131861 0.000000 4 H 1.101295 2.130493 1.854126 0.000000 5 H 2.130493 1.101295 3.122077 2.508295 0.000000 6 H 2.131861 1.099612 2.515486 3.122077 1.854126 7 C 4.241167 4.462034 5.188850 3.360042 3.863405 8 C 3.610240 4.125555 4.406961 2.654588 3.819323 9 H 5.057827 5.359118 5.956028 4.102883 4.771824 10 H 4.044046 4.821382 4.641355 2.994765 4.690843 11 H 3.062833 3.509052 3.836120 2.322885 3.307982 12 C 4.462035 4.241168 5.529070 3.863406 3.360043 13 C 4.125555 3.610240 5.194546 3.819322 2.654588 14 H 5.359122 5.057831 6.436457 4.771827 4.102887 15 H 4.821384 4.044048 5.883447 4.690844 2.994767 16 H 3.509047 3.062827 4.503179 3.307977 2.322880 6 7 8 9 10 6 H 0.000000 7 C 5.529069 0.000000 8 C 5.194546 1.335258 0.000000 9 H 6.436454 1.105317 2.114962 0.000000 10 H 5.883446 2.130139 1.097712 2.465537 0.000000 11 H 4.503184 2.142832 1.098151 3.115358 1.851521 12 C 5.188852 1.449595 2.478035 2.156997 3.474322 13 C 4.406961 2.478035 3.006180 3.404131 4.102173 14 H 5.956032 2.156997 3.404131 2.366807 4.287069 15 H 4.641357 3.474322 4.102173 4.287069 5.196913 16 H 3.836115 2.792387 2.802485 3.865166 3.862744 11 12 13 14 15 11 H 0.000000 12 C 2.792387 0.000000 13 C 2.802485 1.335258 0.000000 14 H 3.865166 1.105317 2.114962 0.000000 15 H 3.862744 2.130139 1.097712 2.465537 0.000000 16 H 2.211440 2.142832 1.098151 3.115358 1.851520 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3755503 1.6828129 1.2955400 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9339024559 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.747139591033E-01 A.U. after 10 cycles Convg = 0.8190D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.25D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.84D-02 Max=2.75D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.90D-03 Max=2.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.42D-04 Max=2.56D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.58D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.84D-07 Max=2.97D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.79D-08 Max=3.37D-07 LinEq1: Iter= 8 NonCon= 0 RMS=5.97D-09 Max=3.19D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.64 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 0.000261162 -0.000768841 -0.000037106 2 6 0.000261208 0.000768838 -0.000037117 3 1 -0.000952947 0.000447776 -0.000123451 4 1 0.000985446 0.000436797 0.000115355 5 1 0.000985420 -0.000436773 0.000115354 6 1 -0.000952965 -0.000447797 -0.000123454 7 6 -0.000068654 -0.000027810 -0.000019411 8 6 -0.000190311 0.000034134 0.000059377 9 1 0.000021919 0.000007429 0.000007101 10 1 -0.000013569 0.000001639 0.000005776 11 1 -0.000043033 -0.000006608 -0.000007640 12 6 -0.000068673 0.000027783 -0.000019402 13 6 -0.000190319 -0.000034113 0.000059383 14 1 0.000021892 -0.000007414 0.000007073 15 1 -0.000013565 -0.000001634 0.000005763 16 1 -0.000043008 0.000006594 -0.000007601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985446 RMS 0.000354100 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: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 14.71452 # 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 2.520470 -0.663031 -0.363859 2 6 0 2.520470 0.663031 -0.363859 3 1 0 3.443949 -1.257863 -0.343054 4 1 0 1.592408 -1.253911 -0.384678 5 1 0 1.592408 1.253911 -0.384678 6 1 0 3.443949 1.257862 -0.343054 7 6 0 -1.737369 -0.724799 -0.170838 8 6 0 -0.904786 -1.503013 0.524913 9 1 0 -2.507132 -1.183453 -0.817974 10 1 0 -0.957589 -2.598386 0.476513 11 1 0 -0.122910 -1.105620 1.185652 12 6 0 -1.737368 0.724799 -0.170838 13 6 0 -0.904785 1.503013 0.524914 14 1 0 -2.507131 1.183454 -0.817975 15 1 0 -0.957588 2.598386 0.476513 16 1 0 -0.122910 1.105620 1.185653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326062 0.000000 3 H 1.098667 2.131450 0.000000 4 H 1.100397 2.129883 1.852013 0.000000 5 H 2.129883 1.100397 3.120728 2.507822 0.000000 6 H 2.131450 1.098667 2.515725 3.120728 1.852013 7 C 4.262659 4.482468 5.211513 3.378328 3.879230 8 C 3.637013 4.148981 4.441279 2.669341 3.829355 9 H 5.074825 5.375175 5.970465 4.122977 4.789020 10 H 4.068011 4.841483 4.673567 3.008612 4.699396 11 H 3.095856 3.537876 3.883633 2.330287 3.312949 12 C 4.482468 4.262659 5.550374 3.879230 3.378327 13 C 4.148981 3.637013 5.223724 3.829355 2.669341 14 H 5.375175 5.074824 6.449878 4.789020 4.122976 15 H 4.841483 4.068011 5.908965 4.699396 3.008611 16 H 3.537877 3.095857 4.543730 3.312950 2.330288 6 7 8 9 10 6 H 0.000000 7 C 5.550374 0.000000 8 C 5.223724 1.335246 0.000000 9 H 6.449879 1.105299 2.114942 0.000000 10 H 5.908966 2.130129 1.097713 2.465526 0.000000 11 H 4.543729 2.142794 1.098101 3.115299 1.851464 12 C 5.211512 1.449597 2.477985 2.157023 3.474288 13 C 4.441279 2.477985 3.006026 3.404110 4.102025 14 H 5.970464 2.157023 3.404110 2.366907 4.287085 15 H 4.673566 3.474288 4.102025 4.287085 5.196773 16 H 3.883633 2.792306 2.802297 3.865086 3.862541 11 12 13 14 15 11 H 0.000000 12 C 2.792306 0.000000 13 C 2.802297 1.335246 0.000000 14 H 3.865086 1.105299 2.114942 0.000000 15 H 3.862541 2.130129 1.097713 2.465526 0.000000 16 H 2.211240 2.142794 1.098101 3.115300 1.851464 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3699059 1.6635826 1.2846449 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.7721128729 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.746655112851E-01 A.U. after 10 cycles Convg = 0.7092D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.25D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.83D-02 Max=2.75D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.89D-03 Max=2.78D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.41D-04 Max=2.55D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.62D-05 Max=2.48D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.74D-06 Max=2.58D-05 LinEq1: Iter= 6 NonCon= 39 RMS=4.85D-07 Max=3.01D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.77D-08 Max=3.32D-07 LinEq1: Iter= 8 NonCon= 0 RMS=5.95D-09 Max=3.20D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 0.000191678 -0.000284893 -0.000018295 2 6 0.000191666 0.000284896 -0.000018291 3 1 -0.000346124 0.000165508 -0.000071481 4 1 0.000377334 0.000163230 0.000066410 5 1 0.000377345 -0.000163239 0.000066408 6 1 -0.000346118 -0.000165502 -0.000071480 7 6 -0.000057819 -0.000018597 -0.000013423 8 6 -0.000139821 0.000021543 0.000032087 9 1 0.000011995 0.000004484 0.000004399 10 1 -0.000010499 0.000001097 0.000003472 11 1 -0.000026749 -0.000003166 -0.000003173 12 6 -0.000057810 0.000018617 -0.000013422 13 6 -0.000139821 -0.000021560 0.000032084 14 1 0.000012013 -0.000004495 0.000004422 15 1 -0.000010501 -0.000001098 0.000003479 16 1 -0.000026767 0.000003175 -0.000003198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377345 RMS 0.000139931 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.519279 -0.663030 -0.363369 2 6 0 2.519279 0.663030 -0.363369 3 1 0 3.442263 -1.257845 -0.348470 4 1 0 1.591758 -1.253954 -0.378456 5 1 0 1.591758 1.253953 -0.378456 6 1 0 3.442263 1.257844 -0.348470 7 6 0 -1.736778 -0.724799 -0.171031 8 6 0 -0.904147 -1.503016 0.524615 9 1 0 -2.506514 -1.183453 -0.818159 10 1 0 -0.956827 -2.598388 0.476088 11 1 0 -0.122412 -1.105604 1.185478 12 6 0 -1.736778 0.724799 -0.171031 13 6 0 -0.904147 1.503016 0.524615 14 1 0 -2.506515 1.183453 -0.818158 15 1 0 -0.956826 2.598388 0.476089 16 1 0 -0.122411 1.105604 1.185478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326060 0.000000 3 H 1.098147 2.131169 0.000000 4 H 1.099870 2.129636 1.850752 0.000000 5 H 2.129636 1.099870 3.120000 2.507907 0.000000 6 H 2.131169 1.098147 2.515689 3.120000 1.850752 7 C 4.260849 4.480746 5.209423 3.376711 3.877839 8 C 3.635099 4.147303 4.440008 2.665917 3.827004 9 H 5.073093 5.373540 5.967755 4.122396 4.788541 10 H 4.066154 4.839922 4.672145 3.005500 4.697453 11 H 3.094081 3.536316 3.883695 2.325140 3.309348 12 C 4.480746 4.260849 5.548408 3.877839 3.376711 13 C 4.147303 3.635098 5.222634 3.827004 2.665917 14 H 5.373541 5.073094 6.447364 4.788542 4.122396 15 H 4.839922 4.066155 5.907827 4.697453 3.005501 16 H 3.536315 3.094080 4.543764 3.309347 2.325139 6 7 8 9 10 6 H 0.000000 7 C 5.548407 0.000000 8 C 5.222635 1.335222 0.000000 9 H 6.447363 1.105275 2.114886 0.000000 10 H 5.907827 2.130123 1.097711 2.465491 0.000000 11 H 4.543765 2.142733 1.098083 3.115215 1.851455 12 C 5.209423 1.449598 2.477974 2.157011 3.474285 13 C 4.440008 2.477974 3.006032 3.404077 4.102029 14 H 5.967755 2.157011 3.404077 2.366906 4.287065 15 H 4.672146 3.474285 4.102029 4.287065 5.196776 16 H 3.883694 2.792251 2.802275 3.865008 3.862517 11 12 13 14 15 11 H 0.000000 12 C 2.792251 0.000000 13 C 2.802275 1.335222 0.000000 14 H 3.865008 1.105275 2.114886 0.000000 15 H 3.862517 2.130123 1.097711 2.465491 0.000000 16 H 2.211208 2.142733 1.098083 3.115215 1.851455 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3703021 1.6650929 1.2855095 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.7896672054 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.746637671496E-01 A.U. after 9 cycles Convg = 0.3736D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000205075 -0.000011850 -0.000029421 2 6 0.000205078 0.000011850 -0.000029422 3 1 0.000002203 0.000007038 -0.000056922 4 1 0.000031589 0.000006844 0.000051533 5 1 0.000031589 -0.000006844 0.000051534 6 1 0.000002203 -0.000007038 -0.000056923 7 6 -0.000070348 -0.000000232 -0.000027396 8 6 -0.000139445 0.000001164 0.000055368 9 1 -0.000000273 -0.000000001 -0.000008639 10 1 -0.000011211 0.000000096 0.000004285 11 1 -0.000017588 0.000000108 0.000011191 12 6 -0.000070351 0.000000232 -0.000027393 13 6 -0.000139449 -0.000001164 0.000055371 14 1 -0.000000271 0.000000002 -0.000008642 15 1 -0.000011208 -0.000000096 0.000004281 16 1 -0.000017592 -0.000000108 0.000011196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205078 RMS 0.000057345 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000001409 Magnitude of corrector gradient = 0.0004055638 Magnitude of analytic gradient = 0.0003972987 Magnitude of difference = 0.0000424635 Angle between gradients (degrees)= 5.9478 Pt 60 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24864 NET REACTION COORDINATE UP TO THIS POINT = 14.96316 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.533365 -0.663027 -0.365531 2 6 0 2.533365 0.663027 -0.365531 3 1 0 3.457837 -1.257954 -0.393711 4 1 0 1.604153 -1.253800 -0.337745 5 1 0 1.604152 1.253799 -0.337745 6 1 0 3.457837 1.257954 -0.393710 7 6 0 -1.741472 -0.724801 -0.173091 8 6 0 -0.913884 -1.502943 0.528719 9 1 0 -2.506381 -1.183503 -0.825966 10 1 0 -0.966096 -2.598319 0.479814 11 1 0 -0.137174 -1.105477 1.195496 12 6 0 -1.741471 0.724801 -0.173092 13 6 0 -0.913884 1.502943 0.528719 14 1 0 -2.506377 1.183504 -0.825969 15 1 0 -0.966094 2.598319 0.479813 16 1 0 -0.137176 1.105476 1.195499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326054 0.000000 3 H 1.099718 2.132044 0.000000 4 H 1.101463 2.130359 1.854534 0.000000 5 H 2.130359 1.101463 3.122208 2.507599 0.000000 6 H 2.132044 1.099718 2.515908 3.122208 1.854534 7 C 4.279612 4.498592 5.231228 3.391188 3.890394 8 C 3.659053 4.168289 4.474689 2.674573 3.832870 9 H 5.087429 5.387088 5.980325 4.140023 4.803674 10 H 4.087321 4.857696 4.704339 3.013688 4.702488 11 H 3.124795 3.563171 3.933565 2.324875 3.308961 12 C 4.498591 4.279611 5.568913 3.890395 3.391186 13 C 4.168290 3.659053 5.252178 3.832871 2.674573 14 H 5.387085 5.087426 6.459057 4.803673 4.140019 15 H 4.857695 4.087319 5.933385 4.702488 3.013686 16 H 3.563175 3.124799 4.586449 3.308965 2.324879 6 7 8 9 10 6 H 0.000000 7 C 5.568914 0.000000 8 C 5.252178 1.335269 0.000000 9 H 6.459060 1.105323 2.115008 0.000000 10 H 5.933386 2.130156 1.097710 2.465612 0.000000 11 H 4.586445 2.142829 1.098112 3.115371 1.851457 12 C 5.231226 1.449602 2.477959 2.157071 3.474280 13 C 4.474689 2.477959 3.005885 3.404146 4.101886 14 H 5.980321 2.157071 3.404146 2.367007 4.287158 15 H 4.704337 3.474280 4.101886 4.287158 5.196638 16 H 3.933568 2.792260 2.802092 3.865084 3.862307 11 12 13 14 15 11 H 0.000000 12 C 2.792260 0.000000 13 C 2.802092 1.335269 0.000000 14 H 3.865084 1.105323 2.115008 0.000000 15 H 3.862307 2.130156 1.097710 2.465612 0.000000 16 H 2.210953 2.142829 1.098112 3.115371 1.851457 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3644944 1.6481928 1.2759509 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6361245133 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.746354109281E-01 A.U. after 10 cycles Convg = 0.8524D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.25D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.82D-02 Max=2.75D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.89D-03 Max=2.80D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.41D-04 Max=2.55D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.63D-05 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.74D-06 Max=2.59D-05 LinEq1: Iter= 6 NonCon= 39 RMS=4.89D-07 Max=3.05D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.75D-08 Max=3.28D-07 LinEq1: Iter= 8 NonCon= 0 RMS=5.94D-09 Max=3.17D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.70 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 0.000173618 -0.000836394 -0.000024658 2 6 0.000173598 0.000836396 -0.000024651 3 1 -0.001054261 0.000488511 -0.000012681 4 1 0.001070189 0.000474302 0.000007963 5 1 0.001070199 -0.000474311 0.000007961 6 1 -0.001054256 -0.000488504 -0.000012681 7 6 -0.000028064 -0.000036608 -0.000004265 8 6 -0.000139733 0.000042833 0.000030800 9 1 0.000028365 0.000009355 0.000015854 10 1 -0.000009225 0.000002343 0.000004108 11 1 -0.000040890 -0.000007973 -0.000017125 12 6 -0.000028062 0.000036626 -0.000004258 13 6 -0.000139729 -0.000042847 0.000030793 14 1 0.000028383 -0.000009365 0.000015873 15 1 -0.000009225 -0.000002346 0.000004113 16 1 -0.000040907 0.000007982 -0.000017147 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070199 RMS 0.000380715 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.532957 -0.663029 -0.365510 2 6 0 2.532957 0.663028 -0.365510 3 1 0 3.455481 -1.257930 -0.395301 4 1 0 1.605694 -1.253804 -0.336164 5 1 0 1.605694 1.253803 -0.336164 6 1 0 3.455481 1.257930 -0.395301 7 6 0 -1.741313 -0.724800 -0.172990 8 6 0 -0.913626 -1.502948 0.528606 9 1 0 -2.506336 -1.183500 -0.825648 10 1 0 -0.965872 -2.598324 0.479737 11 1 0 -0.136762 -1.105483 1.195121 12 6 0 -1.741313 0.724801 -0.172990 13 6 0 -0.913626 1.502948 0.528607 14 1 0 -2.506335 1.183501 -0.825648 15 1 0 -0.965871 2.598324 0.479737 16 1 0 -0.136762 1.105483 1.195121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326057 0.000000 3 H 1.098110 2.131201 0.000000 4 H 1.099860 2.129535 1.850736 0.000000 5 H 2.129535 1.099860 3.119937 2.507606 0.000000 6 H 2.131201 1.098110 2.515859 3.119937 1.850736 7 C 4.279050 4.498057 5.228797 3.392482 3.891524 8 C 3.658394 4.167713 4.472442 2.675234 3.833337 9 H 5.086953 5.386638 5.977792 4.141658 4.805084 10 H 4.086760 4.857228 4.702202 3.014362 4.702927 11 H 3.123897 3.562386 3.931525 2.324432 3.308658 12 C 4.498057 4.279049 5.566625 3.891524 3.392481 13 C 4.167713 3.658393 5.250252 3.833338 2.675234 14 H 5.386638 5.086952 6.456705 4.805084 4.141657 15 H 4.857228 4.086760 5.931672 4.702928 3.014362 16 H 3.562387 3.123897 4.584689 3.308658 2.324432 6 7 8 9 10 6 H 0.000000 7 C 5.566624 0.000000 8 C 5.250252 1.335221 0.000000 9 H 6.456705 1.105273 2.114894 0.000000 10 H 5.931672 2.130129 1.097710 2.465519 0.000000 11 H 4.584688 2.142716 1.098061 3.115201 1.851424 12 C 5.228797 1.449601 2.477936 2.157043 3.474265 13 C 4.472441 2.477936 3.005895 3.404076 4.101895 14 H 5.977791 2.157043 3.404076 2.367001 4.287103 15 H 4.702201 3.474265 4.101895 4.287103 5.196647 16 H 3.931525 2.792177 2.802083 3.864950 3.862303 11 12 13 14 15 11 H 0.000000 12 C 2.792177 0.000000 13 C 2.802083 1.335221 0.000000 14 H 3.864950 1.105273 2.114894 0.000000 15 H 3.862303 2.130129 1.097710 2.465519 0.000000 16 H 2.210966 2.142716 1.098061 3.115201 1.851424 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3647654 1.6487590 1.2762647 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6489609635 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.746277574003E-01 A.U. after 9 cycles Convg = 0.2082D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166504 0.000002789 -0.000027017 2 6 0.000166504 -0.000002789 -0.000027017 3 1 0.000012524 -0.000001226 -0.000043138 4 1 0.000015182 -0.000000972 0.000038398 5 1 0.000015181 0.000000972 0.000038399 6 1 0.000012523 0.000001226 -0.000043138 7 6 -0.000054010 -0.000000082 -0.000024026 8 6 -0.000116383 0.000000739 0.000049722 9 1 0.000000384 -0.000000017 -0.000007614 10 1 -0.000009510 0.000000056 0.000003990 11 1 -0.000014688 0.000000051 0.000009684 12 6 -0.000054013 0.000000083 -0.000024023 13 6 -0.000116384 -0.000000740 0.000049722 14 1 0.000000385 0.000000017 -0.000007615 15 1 -0.000009507 -0.000000056 0.000003987 16 1 -0.000014691 -0.000000051 0.000009687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166504 RMS 0.000046625 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000038 Magnitude of corrector gradient = 0.0003244026 Magnitude of analytic gradient = 0.0003230255 Magnitude of difference = 0.0000071509 Angle between gradients (degrees)= 1.2420 Pt 61 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.534634 -0.663029 -0.365449 2 6 0 2.534633 0.663028 -0.365450 3 1 0 3.456861 -1.257973 -0.388537 4 1 0 1.607603 -1.253762 -0.342639 5 1 0 1.607603 1.253761 -0.342639 6 1 0 3.456860 1.257973 -0.388537 7 6 0 -1.742173 -0.724800 -0.173042 8 6 0 -0.914516 -1.502951 0.528577 9 1 0 -2.507305 -1.183498 -0.825563 10 1 0 -0.966972 -2.598328 0.479924 11 1 0 -0.137352 -1.105514 1.194740 12 6 0 -1.742172 0.724800 -0.173043 13 6 0 -0.914516 1.502951 0.528577 14 1 0 -2.507304 1.183499 -0.825564 15 1 0 -0.966971 2.598328 0.479924 16 1 0 -0.137353 1.105514 1.194741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326057 0.000000 3 H 1.097722 2.131029 0.000000 4 H 1.099486 2.129317 1.849832 0.000000 5 H 2.129317 1.099486 3.119402 2.507523 0.000000 6 H 2.131029 1.097722 2.515946 3.119402 1.849832 7 C 4.281578 4.500462 5.230742 3.395521 3.894158 8 C 3.660791 4.169818 4.473259 2.679963 3.836608 9 H 5.089572 5.389110 5.980620 4.143745 4.806862 10 H 4.089166 4.859253 4.703304 3.018759 4.705702 11 H 3.125619 3.563908 3.930442 2.330318 3.312791 12 C 4.500462 4.281577 5.568462 3.894158 3.395520 13 C 4.169819 3.660790 5.250975 3.836609 2.679962 14 H 5.389110 5.089571 6.459338 4.806862 4.143744 15 H 4.859253 4.089165 5.932586 4.705703 3.018758 16 H 3.563909 3.125619 4.583799 3.312792 2.330318 6 7 8 9 10 6 H 0.000000 7 C 5.568462 0.000000 8 C 5.250975 1.335217 0.000000 9 H 6.459338 1.105267 2.114881 0.000000 10 H 5.932586 2.130120 1.097711 2.465495 0.000000 11 H 4.583798 2.142714 1.098050 3.115186 1.851411 12 C 5.230741 1.449600 2.477934 2.157038 3.474260 13 C 4.473259 2.477934 3.005902 3.404068 4.101903 14 H 5.980619 2.157038 3.404068 2.366997 4.287090 15 H 4.703303 3.474260 4.101903 4.287090 5.196656 16 H 3.930443 2.792191 2.802115 3.864956 3.862341 11 12 13 14 15 11 H 0.000000 12 C 2.792191 0.000000 13 C 2.802115 1.335217 0.000000 14 H 3.864956 1.105267 2.114881 0.000000 15 H 3.862341 2.130120 1.097711 2.465495 0.000000 16 H 2.211028 2.142714 1.098050 3.115186 1.851411 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3647562 1.6468471 1.2751171 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6325757324 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.746286376304E-01 A.U. after 9 cycles Convg = 0.7041D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144467 0.000197975 -0.000015565 2 6 0.000144464 -0.000197975 -0.000015564 3 1 0.000270018 -0.000116815 -0.000056127 4 1 -0.000236491 -0.000111024 0.000051929 5 1 -0.000236489 0.000111023 0.000051929 6 1 0.000270018 0.000116816 -0.000056127 7 6 -0.000058494 0.000002890 -0.000018950 8 6 -0.000096897 -0.000003282 0.000033121 9 1 -0.000004197 -0.000001028 -0.000008493 10 1 -0.000008771 -0.000000266 0.000002550 11 1 -0.000009635 0.000001428 0.000011535 12 6 -0.000058493 -0.000002891 -0.000018952 13 6 -0.000096895 0.000003282 0.000033120 14 1 -0.000004197 0.000001028 -0.000008492 15 1 -0.000008772 0.000000266 0.000002551 16 1 -0.000009634 -0.000001428 0.000011534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270018 RMS 0.000099090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000006042 Magnitude of corrector gradient = 0.0002600138 Magnitude of analytic gradient = 0.0006865137 Magnitude of difference = 0.0006200696 Angle between gradients (degrees)= 64.3707 Pt 61 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.532784 -0.663027 -0.365416 2 6 0 2.532784 0.663027 -0.365416 3 1 0 3.455750 -1.257943 -0.395751 4 1 0 1.605102 -1.253830 -0.335564 5 1 0 1.605101 1.253830 -0.335563 6 1 0 3.455750 1.257943 -0.395751 7 6 0 -1.741335 -0.724800 -0.172904 8 6 0 -0.913432 -1.502953 0.528433 9 1 0 -2.506550 -1.183498 -0.825343 10 1 0 -0.965675 -2.598329 0.479550 11 1 0 -0.136404 -1.105489 1.194767 12 6 0 -1.741335 0.724801 -0.172904 13 6 0 -0.913432 1.502953 0.528434 14 1 0 -2.506549 1.183498 -0.825344 15 1 0 -0.965674 2.598329 0.479550 16 1 0 -0.136405 1.105489 1.194768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326054 0.000000 3 H 1.098504 2.131410 0.000000 4 H 1.100243 2.129748 1.851631 0.000000 5 H 2.129748 1.100243 3.120501 2.507660 0.000000 6 H 2.131410 1.098504 2.515885 3.120500 1.851631 7 C 4.278898 4.497913 5.229110 3.391898 3.891025 8 C 3.657984 4.167354 4.472572 2.674241 3.832669 9 H 5.086974 5.386657 5.978220 4.141317 4.804802 10 H 4.086389 4.856915 4.702317 3.013466 4.702385 11 H 3.123221 3.561795 3.931484 2.323093 3.307739 12 C 4.497912 4.278898 5.566922 3.891025 3.391897 13 C 4.167354 3.657984 5.250373 3.832670 2.674241 14 H 5.386656 5.086973 6.457104 4.804802 4.141316 15 H 4.856914 4.086388 5.931777 4.702385 3.013465 16 H 3.561796 3.123222 4.584663 3.307741 2.323094 6 7 8 9 10 6 H 0.000000 7 C 5.566922 0.000000 8 C 5.250373 1.335222 0.000000 9 H 6.457104 1.105276 2.114896 0.000000 10 H 5.931777 2.130130 1.097710 2.465520 0.000000 11 H 4.584662 2.142720 1.098067 3.115208 1.851430 12 C 5.229110 1.449601 2.477939 2.157043 3.474267 13 C 4.472572 2.477939 3.005906 3.404079 4.101906 14 H 5.978218 2.157043 3.404079 2.366996 4.287103 15 H 4.702316 3.474267 4.101906 4.287103 5.196657 16 H 3.931484 2.792183 2.802096 3.864958 3.862317 11 12 13 14 15 11 H 0.000000 12 C 2.792183 0.000000 13 C 2.802096 1.335222 0.000000 14 H 3.864958 1.105276 2.114896 0.000000 15 H 3.862317 2.130130 1.097710 2.465520 0.000000 16 H 2.210978 2.142720 1.098067 3.115208 1.851430 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3650539 1.6489556 1.2763539 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6495762382 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.746283596395E-01 A.U. after 9 cycles Convg = 0.4405D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176209 -0.000205157 -0.000030073 2 6 0.000176205 0.000205157 -0.000030075 3 1 -0.000246919 0.000121096 -0.000033269 4 1 0.000267881 0.000114931 0.000029361 5 1 0.000267883 -0.000114933 0.000029361 6 1 -0.000246917 -0.000121094 -0.000033269 7 6 -0.000054208 -0.000001175 -0.000025208 8 6 -0.000118444 0.000002593 0.000053829 9 1 0.000002112 0.000000518 -0.000007031 10 1 -0.000009169 0.000000271 0.000004129 11 1 -0.000017462 -0.000000869 0.000008261 12 6 -0.000054211 0.000001177 -0.000025202 13 6 -0.000118442 -0.000002594 0.000053825 14 1 0.000002113 -0.000000518 -0.000007028 15 1 -0.000009169 -0.000000272 0.000004130 16 1 -0.000017463 0.000000869 0.000008258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267883 RMS 0.000103612 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000010601 Magnitude of corrector gradient = 0.0003579358 Magnitude of analytic gradient = 0.0007178468 Magnitude of difference = 0.0006410837 Angle between gradients (degrees)= 63.1083 Pt 61 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.533802 -0.663029 -0.365560 2 6 0 2.533802 0.663028 -0.365560 3 1 0 3.456176 -1.257959 -0.391627 4 1 0 1.606646 -1.253780 -0.339833 5 1 0 1.606646 1.253779 -0.339834 6 1 0 3.456176 1.257958 -0.391627 7 6 0 -1.741663 -0.724800 -0.173068 8 6 0 -0.914142 -1.502951 0.528724 9 1 0 -2.506603 -1.183499 -0.825825 10 1 0 -0.966488 -2.598327 0.479955 11 1 0 -0.137255 -1.105503 1.195220 12 6 0 -1.741662 0.724800 -0.173068 13 6 0 -0.914141 1.502951 0.528724 14 1 0 -2.506603 1.183499 -0.825825 15 1 0 -0.966487 2.598327 0.479955 16 1 0 -0.137255 1.105503 1.195220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326057 0.000000 3 H 1.097905 2.131113 0.000000 4 H 1.099666 2.129421 1.850259 0.000000 5 H 2.129421 1.099666 3.119659 2.507559 0.000000 6 H 2.131113 1.097905 2.515917 3.119659 1.850259 7 C 4.280241 4.499190 5.229680 3.393936 3.892783 8 C 3.659717 4.168875 4.472890 2.677845 3.835143 9 H 5.088066 5.387689 5.979031 4.142457 4.805761 10 H 4.088068 4.858329 4.702786 3.016766 4.704444 11 H 3.125118 3.563465 3.931167 2.327996 3.311162 12 C 4.499191 4.280241 5.567461 3.892783 3.393936 13 C 4.168876 3.659717 5.250651 3.835144 2.677844 14 H 5.387689 5.088066 6.457862 4.805761 4.142457 15 H 4.858329 4.088068 5.932162 4.704445 3.016766 16 H 3.563465 3.125118 4.584406 3.311163 2.327997 6 7 8 9 10 6 H 0.000000 7 C 5.567461 0.000000 8 C 5.250651 1.335223 0.000000 9 H 6.457862 1.105274 2.114897 0.000000 10 H 5.932162 2.130127 1.097711 2.465514 0.000000 11 H 4.584406 2.142725 1.098059 3.115208 1.851419 12 C 5.229679 1.449600 2.477938 2.157043 3.474264 13 C 4.472889 2.477938 3.005901 3.404078 4.101902 14 H 5.979030 2.157043 3.404078 2.366998 4.287100 15 H 4.702785 3.474264 4.101902 4.287100 5.196654 16 H 3.931167 2.792194 2.802107 3.864967 3.862330 11 12 13 14 15 11 H 0.000000 12 C 2.792194 0.000000 13 C 2.802107 1.335223 0.000000 14 H 3.864967 1.105274 2.114897 0.000000 15 H 3.862330 2.130127 1.097711 2.465514 0.000000 16 H 2.211007 2.142725 1.098059 3.115208 1.851419 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3645187 1.6477863 1.2757007 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6401582733 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.746280833205E-01 A.U. after 9 cycles Convg = 0.4455D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152311 0.000103940 -0.000019844 2 6 0.000152315 -0.000103941 -0.000019844 3 1 0.000148684 -0.000061892 -0.000051017 4 1 -0.000116414 -0.000057647 0.000046224 5 1 -0.000116417 0.000057650 0.000046225 6 1 0.000148681 0.000061889 -0.000051017 7 6 -0.000054080 -0.000001914 -0.000019325 8 6 -0.000107233 0.000002579 0.000038238 9 1 0.000000244 0.000000282 -0.000005859 10 1 -0.000009307 0.000000084 0.000003370 11 1 -0.000014205 0.000000100 0.000008213 12 6 -0.000054079 0.000001911 -0.000019327 13 6 -0.000107234 -0.000002577 0.000038240 14 1 0.000000243 -0.000000280 -0.000005864 15 1 -0.000009305 -0.000000084 0.000003367 16 1 -0.000014204 -0.000000101 0.000008219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152315 RMS 0.000064103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000005712 Magnitude of corrector gradient = 0.0002886066 Magnitude of analytic gradient = 0.0004441178 Magnitude of difference = 0.0003262225 Angle between gradients (degrees)= 47.2189 Pt 61 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.533233 -0.663028 -0.365391 2 6 0 2.533233 0.663027 -0.365391 3 1 0 3.455945 -1.257944 -0.394103 4 1 0 1.605793 -1.253818 -0.337119 5 1 0 1.605792 1.253817 -0.337119 6 1 0 3.455944 1.257944 -0.394103 7 6 0 -1.741554 -0.724800 -0.172930 8 6 0 -0.913678 -1.502954 0.528430 9 1 0 -2.506778 -1.183497 -0.825352 10 1 0 -0.965977 -2.598330 0.479605 11 1 0 -0.136592 -1.105497 1.194688 12 6 0 -1.741554 0.724800 -0.172930 13 6 0 -0.913678 1.502954 0.528430 14 1 0 -2.506777 1.183497 -0.825353 15 1 0 -0.965976 2.598330 0.479605 16 1 0 -0.136592 1.105497 1.194689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326055 0.000000 3 H 1.098247 2.131279 0.000000 4 H 1.099990 2.129610 1.851034 0.000000 5 H 2.129610 1.099991 3.120137 2.507635 0.000000 6 H 2.131279 1.098247 2.515888 3.120137 1.851034 7 C 4.279564 4.498546 5.229451 3.392867 3.891865 8 C 3.658632 4.167923 4.472661 2.675626 3.833626 9 H 5.087649 5.387293 5.978761 4.142047 4.805425 10 H 4.087039 4.857463 4.702488 3.014756 4.703198 11 H 3.123715 3.562231 3.931134 2.324723 3.308882 12 C 4.498546 4.279563 5.567242 3.891865 3.392866 13 C 4.167924 3.658632 5.250450 3.833627 2.675626 14 H 5.387293 5.087647 6.457605 4.805425 4.142046 15 H 4.857462 4.087038 5.931914 4.703198 3.014755 16 H 3.562232 3.123716 4.584369 3.308883 2.324724 6 7 8 9 10 6 H 0.000000 7 C 5.567242 0.000000 8 C 5.250450 1.335218 0.000000 9 H 6.457605 1.105271 2.114887 0.000000 10 H 5.931914 2.130125 1.097710 2.465508 0.000000 11 H 4.584368 2.142712 1.098059 3.115193 1.851424 12 C 5.229450 1.449601 2.477937 2.157040 3.474264 13 C 4.472661 2.477937 3.005908 3.404073 4.101907 14 H 5.978759 2.157040 3.404073 2.366994 4.287096 15 H 4.702487 3.474264 4.101907 4.287096 5.196659 16 H 3.931135 2.792181 2.802103 3.864950 3.862325 11 12 13 14 15 11 H 0.000000 12 C 2.792181 0.000000 13 C 2.802103 1.335218 0.000000 14 H 3.864950 1.105271 2.114887 0.000000 15 H 3.862325 2.130125 1.097710 2.465508 0.000000 16 H 2.210994 2.142712 1.098059 3.115193 1.851424 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3650428 1.6484530 1.2760535 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6459549488 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.746279553785E-01 A.U. after 9 cycles Convg = 0.3253D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000168971 -0.000071538 -0.000026844 2 6 0.000168967 0.000071539 -0.000026841 3 1 -0.000076639 0.000042412 -0.000040710 4 1 0.000100501 0.000039919 0.000036795 5 1 0.000100503 -0.000039922 0.000036794 6 1 -0.000076638 -0.000042411 -0.000040710 7 6 -0.000056319 0.000001667 -0.000025136 8 6 -0.000113347 -0.000001019 0.000050419 9 1 -0.000000779 -0.000000373 -0.000008533 10 1 -0.000008791 -0.000000003 0.000003579 11 1 -0.000013596 0.000000220 0.000010429 12 6 -0.000056317 -0.000001664 -0.000025137 13 6 -0.000113346 0.000001017 0.000050417 14 1 -0.000000777 0.000000371 -0.000008529 15 1 -0.000008793 0.000000002 0.000003582 16 1 -0.000013598 -0.000000219 0.000010423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168971 RMS 0.000056429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001914 Magnitude of corrector gradient = 0.0003348892 Magnitude of analytic gradient = 0.0003909487 Magnitude of difference = 0.0002242751 Angle between gradients (degrees)= 34.9243 Pt 61 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24796 NET REACTION COORDINATE UP TO THIS POINT = 15.21113 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 6 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001207 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 1.467162 -0.698351 -0.242060 2 6 0 1.467162 0.698351 -0.242060 3 1 0 2.038639 -1.238091 0.528761 4 1 0 1.338940 -1.238222 -1.192255 5 1 0 1.338940 1.238222 -1.192256 6 1 0 2.038639 1.238091 0.528760 7 6 0 -1.230258 -0.693790 -0.284970 8 6 0 -0.340732 -1.409651 0.511833 9 1 0 -1.822701 -1.225362 -1.046706 10 1 0 -0.241684 -2.495472 0.371421 11 1 0 -0.076928 -1.051482 1.519725 12 6 0 -1.230258 0.693790 -0.284970 13 6 0 -0.340732 1.409651 0.511833 14 1 0 -1.822701 1.225363 -1.046706 15 1 0 -0.241684 2.495472 0.371421 16 1 0 -0.076927 1.051481 1.519725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396703 0.000000 3 H 1.100940 2.161148 0.000000 4 H 1.100351 2.160932 1.857815 0.000000 5 H 2.160932 1.100351 3.095739 2.476444 0.000000 6 H 2.161148 1.100940 2.476182 3.095739 1.857815 7 C 2.697765 3.035782 3.412347 2.778552 3.340152 8 C 2.083934 2.877587 2.385608 2.398875 3.568815 9 H 3.427593 3.895039 4.170396 3.165015 4.010786 10 H 2.554634 3.673829 2.608761 2.554238 4.345564 11 H 2.369135 2.924041 2.343599 3.065027 3.821290 12 C 3.035782 2.697765 3.883299 3.340152 2.778552 13 C 2.877587 2.083934 3.559807 3.568815 2.398875 14 H 3.895039 3.427593 4.843619 4.010786 3.165015 15 H 3.673829 2.554634 4.377684 4.345564 2.554238 16 H 2.924040 2.369135 3.271051 3.821290 3.065027 6 7 8 9 10 6 H 0.000000 7 C 3.883299 0.000000 8 C 3.559808 1.392339 0.000000 9 H 4.843619 1.101726 2.158527 0.000000 10 H 4.377684 2.157356 1.099333 2.474647 0.000000 11 H 3.271051 2.171414 1.101692 3.108782 1.852256 12 C 3.412347 1.387580 2.418804 2.148110 3.402869 13 C 2.385608 2.418804 2.819302 3.401260 3.908901 14 H 4.170396 2.148110 3.401260 2.450725 4.284309 15 H 2.608761 3.402869 3.908901 4.284309 4.990944 16 H 2.343599 2.762801 2.672567 3.849456 3.731839 11 12 13 14 15 11 H 0.000000 12 C 2.762801 0.000000 13 C 2.672567 1.392339 0.000000 14 H 3.849456 1.101726 2.158527 0.000000 15 H 3.731839 2.157356 1.099333 2.474647 0.000000 16 H 2.102963 2.171414 1.101692 3.108782 1.852256 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3905062 3.8934439 2.4704996 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2996087419 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.110498921341 A.U. after 14 cycles Convg = 0.9019D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.58D-01 Max=4.02D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.71D-02 Max=2.69D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.00D-03 Max=2.96D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.78D-04 Max=9.67D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.66D-04 Max=2.03D-03 LinEq1: Iter= 5 NonCon= 51 RMS=2.10D-05 Max=9.39D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.51D-06 Max=1.06D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.16D-07 Max=9.97D-07 LinEq1: Iter= 8 NonCon= 11 RMS=2.68D-08 Max=1.96D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=1.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 61.38 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 -0.012846929 -0.006961898 0.005231624 2 6 -0.012846927 0.006961899 0.005231636 3 1 0.000734725 0.000391563 -0.000528360 4 1 0.000872390 0.000384590 -0.000122652 5 1 0.000872390 -0.000384589 -0.000122653 6 1 0.000734728 -0.000391564 -0.000528360 7 6 -0.001714435 0.004130092 -0.002158425 8 6 0.014323177 0.003649219 -0.003123256 9 1 -0.000466811 -0.000172205 0.000552320 10 1 0.000205315 0.000194501 -0.000144934 11 1 -0.001107434 -0.000432932 0.000293681 12 6 -0.001714436 -0.004130096 -0.002158427 13 6 0.014323175 -0.003649214 -0.003123260 14 1 -0.000466811 0.000172206 0.000552320 15 1 0.000205315 -0.000194503 -0.000144935 16 1 -0.001107432 0.000432932 0.000293681 ------------------------------------------------------------------- Cartesian Forces: Max 0.014323177 RMS 0.004554358 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: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 0.24948 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452136 -0.705990 -0.235904 2 6 0 1.452137 0.705990 -0.235904 3 1 0 2.050475 -1.234078 0.523245 4 1 0 1.350752 -1.234313 -1.196348 5 1 0 1.350752 1.234312 -1.196348 6 1 0 2.050475 1.234078 0.523244 7 6 0 -1.232162 -0.688984 -0.287402 8 6 0 -0.324201 -1.405464 0.507845 9 1 0 -1.829753 -1.228178 -1.039323 10 1 0 -0.239061 -2.493251 0.369406 11 1 0 -0.091412 -1.056382 1.527116 12 6 0 -1.232162 0.688984 -0.287402 13 6 0 -0.324201 1.405464 0.507845 14 1 0 -1.829752 1.228179 -1.039323 15 1 0 -0.239061 2.493251 0.369406 16 1 0 -0.091412 1.056382 1.527116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411981 0.000000 3 H 1.101450 2.167529 0.000000 4 H 1.100843 2.167373 1.856505 0.000000 5 H 2.167373 1.100843 3.088618 2.468625 0.000000 6 H 2.167529 1.101450 2.468156 3.088618 1.856505 7 C 2.684846 3.025568 3.424905 2.791954 3.346146 8 C 2.048853 2.857757 2.380902 2.395628 3.560640 9 H 3.418912 3.893236 4.183039 3.184384 4.025435 10 H 2.533940 3.669019 2.617472 2.562034 4.344401 11 H 2.369294 2.932019 2.372132 3.086868 3.839840 12 C 3.025568 2.684846 3.889861 3.346146 2.791954 13 C 2.857757 2.048853 3.550563 3.560640 2.395628 14 H 3.893236 3.418912 4.853915 4.025435 3.184384 15 H 3.669018 2.533940 4.377056 4.344401 2.562034 16 H 2.932019 2.369294 3.292664 3.839840 3.086868 6 7 8 9 10 6 H 0.000000 7 C 3.889861 0.000000 8 C 3.550563 1.403622 0.000000 9 H 4.853915 1.101468 2.166066 0.000000 10 H 4.377057 2.161718 1.099862 2.472898 0.000000 11 H 3.292665 2.174573 1.102253 3.104505 1.851131 12 C 3.424905 1.377968 2.417338 2.144298 3.397685 13 C 2.380902 2.417338 2.810927 3.405361 3.902101 14 H 4.183039 2.144298 3.405361 2.456357 4.285307 15 H 2.617472 3.397685 3.902101 4.285307 4.986503 16 H 2.372132 2.764071 2.674656 3.850669 3.736574 11 12 13 14 15 11 H 0.000000 12 C 2.764071 0.000000 13 C 2.674656 1.403622 0.000000 14 H 3.850669 1.101468 2.166066 0.000000 15 H 3.736574 2.161718 1.099862 2.472898 0.000000 16 H 2.112763 2.174573 1.102253 3.104505 1.851131 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4023079 3.9268305 2.4853095 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3860468993 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.106941070289 A.U. after 12 cycles Convg = 0.3235D-08 -V/T = 1.0050 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.93D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.48D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.65D-03 Max=2.07D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.26D-04 Max=5.72D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.07D-04 Max=1.46D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.63D-05 Max=1.01D-04 LinEq1: Iter= 6 NonCon= 51 RMS=2.25D-06 Max=1.29D-05 LinEq1: Iter= 7 NonCon= 51 RMS=1.87D-07 Max=8.60D-07 LinEq1: Iter= 8 NonCon= 7 RMS=2.12D-08 Max=1.38D-07 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=1.39D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 61.07 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 -0.025957580 -0.012823319 0.010727968 2 6 -0.025957574 0.012823321 0.010727976 3 1 0.001510026 0.000709213 -0.000926660 4 1 0.001627068 0.000687861 -0.000358922 5 1 0.001627066 -0.000687860 -0.000358921 6 1 0.001510027 -0.000709214 -0.000926660 7 6 -0.002901203 0.007071202 -0.003969820 8 6 0.028397297 0.007532766 -0.007052603 9 1 -0.001023483 -0.000400637 0.001147362 10 1 0.000418484 0.000379586 -0.000311618 11 1 -0.002070611 -0.000779941 0.000744291 12 6 -0.002901203 -0.007071204 -0.003969819 13 6 0.028397298 -0.007532767 -0.007052610 14 1 -0.001023483 0.000400638 0.001147362 15 1 0.000418483 -0.000379586 -0.000311618 16 1 -0.002070611 0.000779941 0.000744291 ------------------------------------------------------------------- Cartesian Forces: Max 0.028397298 RMS 0.009026976 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: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.49889 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436855 -0.713312 -0.229553 2 6 0 1.436855 0.713312 -0.229553 3 1 0 2.061352 -1.229575 0.517633 4 1 0 1.361588 -1.229917 -1.199578 5 1 0 1.361588 1.229917 -1.199578 6 1 0 2.061353 1.229575 0.517632 7 6 0 -1.233785 -0.684937 -0.289698 8 6 0 -0.307585 -1.401078 0.503531 9 1 0 -1.837260 -1.231212 -1.031273 10 1 0 -0.236035 -2.490785 0.367139 11 1 0 -0.105204 -1.061339 1.533251 12 6 0 -1.233785 0.684937 -0.289698 13 6 0 -0.307584 1.401078 0.503531 14 1 0 -1.837259 1.231213 -1.031273 15 1 0 -0.236034 2.490785 0.367139 16 1 0 -0.105203 1.061338 1.533251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426624 0.000000 3 H 1.102185 2.173268 0.000000 4 H 1.101588 2.173190 1.854315 0.000000 5 H 2.173190 1.101588 3.080192 2.459834 0.000000 6 H 2.173268 1.102185 2.459151 3.080192 1.854315 7 C 2.671468 3.015135 3.436037 2.803721 3.351196 8 C 2.013331 2.837451 2.375179 2.390819 3.550895 9 H 3.410396 3.891498 4.195031 3.203273 4.039568 10 H 2.512770 3.663446 2.625126 2.568422 4.341731 11 H 2.367814 2.938504 2.398697 3.106164 3.856123 12 C 3.015135 2.671468 3.895520 3.351196 2.803721 13 C 2.837450 2.013331 3.540113 3.550895 2.390819 14 H 3.891498 3.410396 4.863513 4.039569 3.203273 15 H 3.663446 2.512769 4.375125 4.341731 2.568422 16 H 2.938504 2.367814 3.312662 3.856123 3.106164 6 7 8 9 10 6 H 0.000000 7 C 3.895520 0.000000 8 C 3.540113 1.414185 0.000000 9 H 4.863513 1.101150 2.173565 0.000000 10 H 4.375125 2.165186 1.100538 2.471032 0.000000 11 H 3.312663 2.176814 1.103043 3.099300 1.849393 12 C 3.436037 1.369874 2.416303 2.141435 3.392956 13 C 2.375179 2.416303 2.802156 3.409470 3.894910 14 H 4.195031 2.141435 3.409470 2.462425 4.286344 15 H 2.625126 3.392956 3.894910 4.286344 4.981570 16 H 2.398698 2.765198 2.676710 3.851311 3.740925 11 12 13 14 15 11 H 0.000000 12 C 2.765198 0.000000 13 C 2.676710 1.414185 0.000000 14 H 3.851311 1.101150 2.173565 0.000000 15 H 3.740925 2.165186 1.100538 2.471032 0.000000 16 H 2.122677 2.176814 1.103043 3.099300 1.849393 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4153141 3.9621460 2.5004759 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4900517456 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.101289882846 A.U. after 12 cycles Convg = 0.2543D-08 -V/T = 1.0047 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.40D-01 Max=3.70D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.21D-02 Max=2.53D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.44D-03 Max=2.17D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.55D-04 Max=3.99D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.49D-05 Max=8.16D-04 LinEq1: Iter= 5 NonCon= 51 RMS=1.14D-05 Max=1.20D-04 LinEq1: Iter= 6 NonCon= 51 RMS=1.54D-06 Max=8.60D-06 LinEq1: Iter= 7 NonCon= 39 RMS=1.50D-07 Max=8.26D-07 LinEq1: Iter= 8 NonCon= 3 RMS=1.68D-08 Max=9.41D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.84D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.02 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 -0.036694373 -0.016807526 0.015393382 2 6 -0.036694367 0.016807529 0.015393391 3 1 0.001939432 0.001015662 -0.001214108 4 1 0.002026454 0.000986784 -0.000412186 5 1 0.002026452 -0.000986782 -0.000412185 6 1 0.001939434 -0.001015664 -0.001214108 7 6 -0.003317096 0.008223678 -0.005148457 8 6 0.039562598 0.010926693 -0.010747360 9 1 -0.001515018 -0.000613063 0.001706562 10 1 0.000665043 0.000549505 -0.000484957 11 1 -0.002667042 -0.001035567 0.000907123 12 6 -0.003317097 -0.008223679 -0.005148457 13 6 0.039562598 -0.010926696 -0.010747369 14 1 -0.001515018 0.000613063 0.001706562 15 1 0.000665041 -0.000549505 -0.000484956 16 1 -0.002667041 0.001035567 0.000907122 ------------------------------------------------------------------- Cartesian Forces: Max 0.039562598 RMS 0.012580161 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: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.74831 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421259 -0.720147 -0.222969 2 6 0 1.421259 0.720146 -0.222970 3 1 0 2.070871 -1.224655 0.512140 4 1 0 1.371051 -1.225105 -1.201816 5 1 0 1.371051 1.225104 -1.201816 6 1 0 2.070871 1.224655 0.512140 7 6 0 -1.235042 -0.681687 -0.291795 8 6 0 -0.290909 -1.396412 0.498781 9 1 0 -1.845110 -1.234476 -1.022543 10 1 0 -0.232398 -2.488018 0.364532 11 1 0 -0.117858 -1.066182 1.537990 12 6 0 -1.235042 0.681687 -0.291795 13 6 0 -0.290909 1.396412 0.498781 14 1 0 -1.845110 1.234476 -1.022543 15 1 0 -0.232397 2.488018 0.364532 16 1 0 -0.117857 1.066181 1.537990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440293 0.000000 3 H 1.103137 2.178218 0.000000 4 H 1.102562 2.178224 1.851322 0.000000 5 H 2.178224 1.102562 3.070621 2.450209 0.000000 6 H 2.178218 1.103137 2.449310 3.070621 1.851322 7 C 2.657471 3.004298 3.445314 2.813389 3.354953 8 C 1.977316 2.816427 2.368055 2.384006 3.539278 9 H 3.401914 3.889606 4.205979 3.221167 4.052822 10 H 2.491005 3.656782 2.631144 2.572828 4.337253 11 H 2.364233 2.942928 2.422398 3.122281 3.869544 12 C 3.004298 2.657471 3.899937 3.354953 2.813389 13 C 2.816427 1.977316 3.528197 3.539278 2.384007 14 H 3.889606 3.401914 4.872113 4.052822 3.221167 15 H 3.656782 2.491005 4.371587 4.337254 2.572828 16 H 2.942928 2.364233 3.330290 3.869544 3.122281 6 7 8 9 10 6 H 0.000000 7 C 3.899938 0.000000 8 C 3.528198 1.423808 0.000000 9 H 4.872113 1.100796 2.180870 0.000000 10 H 4.371587 2.167693 1.101385 2.469046 0.000000 11 H 3.330290 2.178084 1.104062 3.093227 1.847090 12 C 3.445314 1.363374 2.415552 2.139593 3.388671 13 C 2.368055 2.415552 2.792824 3.413435 3.887190 14 H 4.205979 2.139593 3.413435 2.468952 4.287398 15 H 2.631144 3.388671 3.887190 4.287398 4.976036 16 H 2.422399 2.766091 2.678482 3.851332 3.744657 11 12 13 14 15 11 H 0.000000 12 C 2.766091 0.000000 13 C 2.678482 1.423808 0.000000 14 H 3.851332 1.100796 2.180870 0.000000 15 H 3.744657 2.167693 1.101385 2.469046 0.000000 16 H 2.132363 2.178084 1.104062 3.093227 1.847090 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4301795 4.0001131 2.5163368 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6176917183 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.940856599844E-01 A.U. after 11 cycles Convg = 0.8805D-08 -V/T = 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.22D-01 Max=3.45D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.95D-02 Max=2.35D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.31D-03 Max=2.25D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.49D-04 Max=3.80D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.01D-05 Max=8.59D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.90D-06 Max=9.54D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.24D-06 Max=8.11D-06 LinEq1: Iter= 7 NonCon= 25 RMS=1.35D-07 Max=8.20D-07 LinEq1: Iter= 8 NonCon= 3 RMS=1.51D-08 Max=7.37D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.65D-09 Max=9.03D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 58.64 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 -0.044799805 -0.018725689 0.019077478 2 6 -0.044799799 0.018725694 0.019077489 3 1 0.001999613 0.001278102 -0.001368065 4 1 0.002067718 0.001245364 -0.000300668 5 1 0.002067716 -0.001245362 -0.000300667 6 1 0.001999614 -0.001278104 -0.001368065 7 6 -0.002964704 0.007908930 -0.005624108 8 6 0.047504342 0.013799088 -0.014126686 9 1 -0.001883630 -0.000789138 0.002192490 10 1 0.000952451 0.000717343 -0.000664931 11 1 -0.002875986 -0.001175236 0.000814490 12 6 -0.002964705 -0.007908931 -0.005624109 13 6 0.047504341 -0.013799092 -0.014126696 14 1 -0.001883630 0.000789138 0.002192490 15 1 0.000952450 -0.000717343 -0.000664931 16 1 -0.002875985 0.001175237 0.000814489 ------------------------------------------------------------------- Cartesian Forces: Max 0.047504342 RMS 0.015146251 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: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.99772 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405378 -0.726447 -0.216165 2 6 0 1.405378 0.726446 -0.216166 3 1 0 2.078766 -1.219414 0.506948 4 1 0 1.378891 -1.219963 -1.203030 5 1 0 1.378891 1.219963 -1.203030 6 1 0 2.078766 1.219414 0.506948 7 6 0 -1.235914 -0.679148 -0.293676 8 6 0 -0.274225 -1.391469 0.493583 9 1 0 -1.853147 -1.237933 -1.013183 10 1 0 -0.228049 -2.484943 0.361552 11 1 0 -0.129088 -1.070779 1.541295 12 6 0 -1.235914 0.679148 -0.293675 13 6 0 -0.274225 1.391469 0.493583 14 1 0 -1.853147 1.237934 -1.013183 15 1 0 -0.228048 2.484943 0.361552 16 1 0 -0.129087 1.070779 1.541295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452893 0.000000 3 H 1.104247 2.182365 0.000000 4 H 1.103704 2.182456 1.847660 0.000000 5 H 2.182456 1.103704 3.060132 2.439926 0.000000 6 H 2.182365 1.104247 2.438827 3.060132 1.847660 7 C 2.642852 2.993013 3.452534 2.820747 3.357194 8 C 1.940892 2.794705 2.359311 2.375016 3.525743 9 H 3.393352 3.887417 4.215576 3.237659 4.064894 10 H 2.468633 3.648954 2.635166 2.574946 4.330878 11 H 2.358350 2.945042 2.442659 3.134896 3.879796 12 C 2.993013 2.642852 3.902901 3.357195 2.820747 13 C 2.794704 1.940892 3.514748 3.525743 2.375016 14 H 3.887417 3.393352 4.879477 4.064895 3.237659 15 H 3.648954 2.468633 4.366325 4.330878 2.574946 16 H 2.945042 2.358350 3.345067 3.879796 3.134896 6 7 8 9 10 6 H 0.000000 7 C 3.902901 0.000000 8 C 3.514748 1.432489 0.000000 9 H 4.879477 1.100413 2.187901 0.000000 10 H 4.366325 2.169335 1.102384 2.466956 0.000000 11 H 3.345067 2.178430 1.105263 3.086369 1.844301 12 C 3.452534 1.358295 2.414969 2.138660 3.384758 13 C 2.359311 2.414969 2.782938 3.417176 3.878935 14 H 4.215576 2.138660 3.417176 2.475867 4.288432 15 H 2.635166 3.384758 3.878935 4.288432 4.969886 16 H 2.442659 2.766663 2.679819 3.850700 3.747632 11 12 13 14 15 11 H 0.000000 12 C 2.766663 0.000000 13 C 2.679819 1.432489 0.000000 14 H 3.850700 1.100413 2.187901 0.000000 15 H 3.747632 2.169335 1.102384 2.466956 0.000000 16 H 2.141558 2.178430 1.105263 3.086370 1.844301 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4471337 4.0409601 2.5330098 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7712162177 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.857935302610E-01 A.U. after 11 cycles Convg = 0.6209D-08 -V/T = 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.08D-01 Max=3.36D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.75D-02 Max=2.21D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.22D-03 Max=2.25D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.59D-04 Max=2.79D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.43D-05 Max=6.33D-04 LinEq1: Iter= 5 NonCon= 51 RMS=7.23D-06 Max=7.07D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.11D-06 Max=7.43D-06 LinEq1: Iter= 7 NonCon= 19 RMS=1.32D-07 Max=6.50D-07 LinEq1: Iter= 8 NonCon= 2 RMS=1.31D-08 Max=6.23D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.44D-09 Max=7.75D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 57.17 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 -0.050807995 -0.019192146 0.021945042 2 6 -0.050807988 0.019192152 0.021945054 3 1 0.001798056 0.001480537 -0.001401455 4 1 0.001854958 0.001448458 -0.000097335 5 1 0.001854955 -0.001448457 -0.000097334 6 1 0.001798058 -0.001480539 -0.001401455 7 6 -0.002128296 0.006874745 -0.005610838 8 6 0.052954140 0.016190190 -0.017166223 9 1 -0.002133367 -0.000927874 0.002601636 10 1 0.001258100 0.000873068 -0.000843255 11 1 -0.002795599 -0.001218450 0.000572428 12 6 -0.002128297 -0.006874745 -0.005610839 13 6 0.052954139 -0.016190195 -0.017166234 14 1 -0.002133366 0.000927874 0.002601636 15 1 0.001258099 -0.000873068 -0.000843255 16 1 -0.002795598 0.001218450 0.000572427 ------------------------------------------------------------------- Cartesian Forces: Max 0.052954140 RMS 0.016972273 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: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.24712 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389263 -0.732213 -0.209166 2 6 0 1.389263 0.732212 -0.209166 3 1 0 2.084920 -1.213958 0.502202 4 1 0 1.385006 -1.214589 -1.203270 5 1 0 1.385006 1.214589 -1.203270 6 1 0 2.084920 1.213958 0.502202 7 6 0 -1.236413 -0.677196 -0.295342 8 6 0 -0.257580 -1.386278 0.487955 9 1 0 -1.861224 -1.241539 -1.003258 10 1 0 -0.222968 -2.481585 0.358195 11 1 0 -0.138734 -1.075044 1.543224 12 6 0 -1.236413 0.677197 -0.295342 13 6 0 -0.257580 1.386278 0.487955 14 1 0 -1.861224 1.241540 -1.003258 15 1 0 -0.222968 2.481585 0.358195 16 1 0 -0.138734 1.075044 1.543224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464425 0.000000 3 H 1.105469 2.185764 0.000000 4 H 1.104965 2.185932 1.843506 0.000000 5 H 2.185932 1.104965 3.048993 2.429178 0.000000 6 H 2.185764 1.105469 2.427916 3.048992 1.843506 7 C 2.627666 2.981281 3.457664 2.825767 3.357830 8 C 1.904172 2.772377 2.348873 2.363854 3.510390 9 H 3.384621 3.884835 4.223651 3.252497 4.075607 10 H 2.445709 3.640011 2.637037 2.574690 4.322668 11 H 2.350144 2.944795 2.459199 3.143960 3.886827 12 C 2.981281 2.627666 3.904330 3.357830 2.825767 13 C 2.772376 1.904172 3.499819 3.510390 2.363854 14 H 3.884835 3.384621 4.885482 4.075608 3.252497 15 H 3.640011 2.445709 4.359372 4.322668 2.574690 16 H 2.944795 2.350144 3.356768 3.886827 3.143960 6 7 8 9 10 6 H 0.000000 7 C 3.904330 0.000000 8 C 3.499820 1.440300 0.000000 9 H 4.885482 1.100008 2.194616 0.000000 10 H 4.359372 2.170253 1.103510 2.464782 0.000000 11 H 3.356768 2.177959 1.106609 3.078841 1.841127 12 C 3.457664 1.354393 2.414455 2.138477 3.381136 13 C 2.348873 2.414455 2.772555 3.420645 3.870193 14 H 4.223651 2.138477 3.420645 2.483079 4.289416 15 H 2.637037 3.381136 3.870193 4.289416 4.963170 16 H 2.459199 2.766870 2.680638 3.849428 3.749799 11 12 13 14 15 11 H 0.000000 12 C 2.766870 0.000000 13 C 2.680638 1.440300 0.000000 14 H 3.849428 1.100008 2.194616 0.000000 15 H 3.749799 2.170253 1.103510 2.464782 0.000000 16 H 2.150087 2.177959 1.106609 3.078841 1.841127 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4662165 4.0846960 2.5505177 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9507947472 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.767369978969E-01 A.U. after 10 cycles Convg = 0.9776D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.99D-01 Max=3.30D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.58D-02 Max=2.11D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.13D-03 Max=2.23D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.66D-04 Max=1.93D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.75D-05 Max=4.74D-04 LinEq1: Iter= 5 NonCon= 51 RMS=7.31D-06 Max=5.14D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.06D-06 Max=6.58D-06 LinEq1: Iter= 7 NonCon= 15 RMS=1.25D-07 Max=6.39D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.21D-08 Max=4.41D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.24D-09 Max=4.75D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 55.73 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 -0.055244989 -0.018827591 0.024170095 2 6 -0.055244983 0.018827597 0.024170108 3 1 0.001444600 0.001624193 -0.001343511 4 1 0.001496444 0.001598424 0.000139000 5 1 0.001496442 -0.001598422 0.000139002 6 1 0.001444601 -0.001624195 -0.001343512 7 6 -0.001073480 0.005665691 -0.005325421 8 6 0.056639735 0.018130721 -0.019837374 9 1 -0.002285518 -0.001033457 0.002942907 10 1 0.001556960 0.001008076 -0.001011880 11 1 -0.002533752 -0.001195748 0.000266182 12 6 -0.001073482 -0.005665692 -0.005325421 13 6 0.056639734 -0.018130727 -0.019837386 14 1 -0.002285518 0.001033457 0.002942907 15 1 0.001556958 -0.001008076 -0.001011880 16 1 -0.002533751 0.001195748 0.000266182 ------------------------------------------------------------------- Cartesian Forces: Max 0.056639735 RMS 0.018281683 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: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.49653 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372971 -0.737480 -0.202003 2 6 0 1.372971 0.737480 -0.202003 3 1 0 2.089348 -1.208384 0.497998 4 1 0 1.389423 -1.209063 -1.202639 5 1 0 1.389423 1.209062 -1.202639 6 1 0 2.089348 1.208384 0.497998 7 6 0 -1.236567 -0.675706 -0.296808 8 6 0 -0.241015 -1.380881 0.481937 9 1 0 -1.869228 -1.245253 -0.992832 10 1 0 -0.217197 -2.477988 0.354479 11 1 0 -0.146765 -1.078937 1.543904 12 6 0 -1.236567 0.675706 -0.296808 13 6 0 -0.241015 1.380881 0.481937 14 1 0 -1.869228 1.245254 -0.992832 15 1 0 -0.217196 2.477988 0.354479 16 1 0 -0.146765 1.078937 1.543904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474960 0.000000 3 H 1.106773 2.188511 0.000000 4 H 1.106315 2.188737 1.839038 0.000000 5 H 2.188737 1.106315 3.037451 2.418125 0.000000 6 H 2.188511 1.106773 2.416768 3.037451 1.839038 7 C 2.611991 2.969137 3.460805 2.828573 3.356890 8 C 1.867268 2.749578 2.336793 2.350669 3.493413 9 H 3.375664 3.881817 4.230161 3.265600 4.084910 10 H 2.422328 3.630088 2.636786 2.572161 4.312793 11 H 2.339740 2.942305 2.472018 3.149651 3.890799 12 C 2.969137 2.611991 3.904257 3.356890 2.828573 13 C 2.749578 1.867268 3.483553 3.493413 2.350669 14 H 3.881817 3.375663 4.890116 4.084911 3.265599 15 H 3.630088 2.422328 4.350871 4.312793 2.572162 16 H 2.942305 2.339740 3.365406 3.890799 3.149651 6 7 8 9 10 6 H 0.000000 7 C 3.904257 0.000000 8 C 3.483553 1.447356 0.000000 9 H 4.890116 1.099588 2.201004 0.000000 10 H 4.350872 2.170601 1.104743 2.462537 0.000000 11 H 3.365406 2.176806 1.108073 3.070761 1.837671 12 C 3.460805 1.351413 2.413943 2.138877 3.377733 13 C 2.336793 2.413943 2.761762 3.423829 3.861047 14 H 4.230161 2.138877 3.423829 2.490507 4.290336 15 H 2.636786 3.377733 3.861047 4.290336 4.955976 16 H 2.472018 2.766706 2.680926 3.847567 3.751188 11 12 13 14 15 11 H 0.000000 12 C 2.766706 0.000000 13 C 2.680926 1.447356 0.000000 14 H 3.847567 1.099588 2.201004 0.000000 15 H 3.751188 2.170601 1.104743 2.462537 0.000000 16 H 2.157875 2.176806 1.108073 3.070761 1.837671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4873233 4.1311741 2.5688106 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1550383783 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.671403161079E-01 A.U. after 11 cycles Convg = 0.4097D-08 -V/T = 1.0031 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.92D-01 Max=3.25D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.45D-02 Max=2.01D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.04D-03 Max=2.18D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.66D-04 Max=2.03D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.80D-05 Max=4.76D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.96D-06 Max=4.75D-05 LinEq1: Iter= 6 NonCon= 51 RMS=9.91D-07 Max=5.98D-06 LinEq1: Iter= 7 NonCon= 13 RMS=1.16D-07 Max=6.24D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.11D-08 Max=3.90D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.14D-09 Max=4.62D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.39 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 -0.058424295 -0.018024495 0.025853230 2 6 -0.058424288 0.018024502 0.025853243 3 1 0.001020586 0.001717375 -0.001223731 4 1 0.001074546 0.001704218 0.000371968 5 1 0.001074544 -0.001704217 0.000371970 6 1 0.001020588 -0.001717378 -0.001223732 7 6 0.000030020 0.004544575 -0.004908401 8 6 0.059005214 0.019631558 -0.022102834 9 1 -0.002361885 -0.001111198 0.003226143 10 1 0.001829990 0.001117574 -0.001165518 11 1 -0.002174177 -0.001134222 -0.000050858 12 6 0.000030019 -0.004544576 -0.004908402 13 6 0.059005211 -0.019631564 -0.022102845 14 1 -0.002361885 0.001111198 0.003226143 15 1 0.001829989 -0.001117573 -0.001165518 16 1 -0.002174176 0.001134223 -0.000050859 ------------------------------------------------------------------- Cartesian Forces: Max 0.059005214 RMS 0.019198356 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: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 1.74595 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.356554 -0.742299 -0.194706 2 6 0 1.356554 0.742299 -0.194706 3 1 0 2.092154 -1.202759 0.494380 4 1 0 1.392267 -1.203434 -1.201263 5 1 0 1.392267 1.203433 -1.201263 6 1 0 2.092154 1.202759 0.494380 7 6 0 -1.236414 -0.674564 -0.298095 8 6 0 -0.224558 -1.375325 0.475576 9 1 0 -1.877093 -1.249048 -0.981943 10 1 0 -0.210801 -2.474201 0.350424 11 1 0 -0.153248 -1.082467 1.543493 12 6 0 -1.236414 0.674565 -0.298095 13 6 0 -0.224557 1.375325 0.475576 14 1 0 -1.877092 1.249048 -0.981943 15 1 0 -0.210801 2.474201 0.350424 16 1 0 -0.153248 1.082467 1.543493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484598 0.000000 3 H 1.108138 2.190707 0.000000 4 H 1.107735 2.190960 1.834407 0.000000 5 H 2.190960 1.107735 3.025691 2.406867 0.000000 6 H 2.190707 1.108138 2.405517 3.025691 1.834407 7 C 2.595913 2.956632 3.462134 2.829378 3.354482 8 C 1.830278 2.726449 2.323206 2.335692 3.475040 9 H 3.366453 3.878360 4.235161 3.277025 4.092857 10 H 2.398595 3.619343 2.634558 2.567569 4.301460 11 H 2.327349 2.937790 2.481318 3.152290 3.891997 12 C 2.956633 2.595913 3.902784 3.354482 2.829377 13 C 2.726449 1.830278 3.466125 3.475041 2.335692 14 H 3.878360 3.366453 4.893445 4.092857 3.277025 15 H 3.619343 2.398595 4.341009 4.301460 2.567569 16 H 2.937790 2.327349 3.371160 3.891997 3.152290 6 7 8 9 10 6 H 0.000000 7 C 3.902784 0.000000 8 C 3.466125 1.453783 0.000000 9 H 4.893445 1.099158 2.207075 0.000000 10 H 4.341009 2.170519 1.106066 2.460229 0.000000 11 H 3.371161 2.175105 1.109638 3.062224 1.834026 12 C 3.462134 1.349129 2.413394 2.139720 3.374490 13 C 2.323206 2.413394 2.750650 3.426743 3.851585 14 H 4.235161 2.139720 3.426743 2.498097 4.291190 15 H 2.634557 3.374490 3.851585 4.291190 4.948403 16 H 2.481318 2.766199 2.680722 3.845183 3.751881 11 12 13 14 15 11 H 0.000000 12 C 2.766199 0.000000 13 C 2.680722 1.453783 0.000000 14 H 3.845183 1.099158 2.207075 0.000000 15 H 3.751881 2.170519 1.106066 2.460229 0.000000 16 H 2.164934 2.175105 1.109638 3.062224 1.834026 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5102765 4.1801707 2.5877988 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3817892896 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.571826773504E-01 A.U. after 11 cycles Convg = 0.2840D-08 -V/T = 1.0027 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.86D-01 Max=3.22D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.35D-02 Max=1.91D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.96D-03 Max=2.13D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.63D-04 Max=2.00D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.70D-05 Max=4.63D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.54D-06 Max=4.37D-05 LinEq1: Iter= 6 NonCon= 51 RMS=9.19D-07 Max=5.47D-06 LinEq1: Iter= 7 NonCon= 13 RMS=1.08D-07 Max=5.91D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.03D-08 Max=3.70D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.06D-09 Max=4.32D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 53.15 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 -0.060443809 -0.016970530 0.027017002 2 6 -0.060443801 0.016970537 0.027017015 3 1 0.000580477 0.001769016 -0.001065521 4 1 0.000644788 0.001774836 0.000580939 5 1 0.000644786 -0.001774834 0.000580941 6 1 0.000580478 -0.001769018 -0.001065521 7 6 0.001087057 0.003597438 -0.004436456 8 6 0.060221474 0.020671519 -0.023905105 9 1 -0.002380064 -0.001165692 0.003458461 10 1 0.002064499 0.001198205 -0.001301225 11 1 -0.001774423 -0.001053942 -0.000348096 12 6 0.001087056 -0.003597439 -0.004436457 13 6 0.060221470 -0.020671524 -0.023905116 14 1 -0.002380063 0.001165692 0.003458461 15 1 0.002064498 -0.001198205 -0.001301225 16 1 -0.001774422 0.001053942 -0.000348097 ------------------------------------------------------------------- Cartesian Forces: Max 0.060443809 RMS 0.019758784 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: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 1.99538 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.340055 -0.746720 -0.187302 2 6 0 1.340055 0.746719 -0.187302 3 1 0 2.093490 -1.197115 0.491356 4 1 0 1.393707 -1.197718 -1.199265 5 1 0 1.393707 1.197717 -1.199265 6 1 0 2.093490 1.197115 0.491356 7 6 0 -1.235989 -0.673681 -0.299226 8 6 0 -0.208229 -1.369655 0.468917 9 1 0 -1.884795 -1.252916 -0.970586 10 1 0 -0.203844 -2.470271 0.346040 11 1 0 -0.158313 -1.085672 1.542149 12 6 0 -1.235988 0.673681 -0.299226 13 6 0 -0.208229 1.369655 0.468917 14 1 0 -1.884795 1.252916 -0.970585 15 1 0 -0.203844 2.470271 0.346041 16 1 0 -0.158313 1.085672 1.542149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493439 0.000000 3 H 1.109548 2.192426 0.000000 4 H 1.109210 2.192666 1.829726 0.000000 5 H 2.192666 1.109210 3.013821 2.395435 0.000000 6 H 2.192426 1.109548 2.394229 3.013821 1.829726 7 C 2.579508 2.943818 3.461853 2.828424 3.350746 8 C 1.793281 2.703118 2.308286 2.319179 3.455493 9 H 3.356996 3.874498 4.238766 3.286931 4.099569 10 H 2.374597 3.607923 2.630549 2.561158 4.288855 11 H 2.313222 2.931513 2.487409 3.152249 3.890756 12 C 2.943818 2.579508 3.900041 3.350746 2.828424 13 C 2.703118 1.793281 3.447712 3.455493 2.319179 14 H 3.874498 3.356996 4.895577 4.099570 3.286931 15 H 3.607923 2.374597 4.329963 4.288855 2.561158 16 H 2.931513 2.313222 3.374300 3.890756 3.152249 6 7 8 9 10 6 H 0.000000 7 C 3.900041 0.000000 8 C 3.447713 1.459696 0.000000 9 H 4.895577 1.098720 2.212842 0.000000 10 H 4.329963 2.170121 1.107463 2.457855 0.000000 11 H 3.374300 2.172966 1.111290 3.053284 1.830263 12 C 3.461853 1.347362 2.412790 2.140899 3.371369 13 C 2.308286 2.412790 2.739310 3.429420 3.841894 14 H 4.238766 2.140899 3.429420 2.505832 4.291995 15 H 2.630549 3.371369 3.841894 4.291995 4.940542 16 H 2.487409 2.765388 2.680103 3.842339 3.751997 11 12 13 14 15 11 H 0.000000 12 C 2.765388 0.000000 13 C 2.680103 1.459696 0.000000 14 H 3.842339 1.098720 2.212842 0.000000 15 H 3.751997 2.170121 1.107463 2.457855 0.000000 16 H 2.171344 2.172966 1.111290 3.053284 1.830263 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5348835 4.2314475 2.6073794 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6287587681 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.470399063484E-01 A.U. after 11 cycles Convg = 0.2216D-08 -V/T = 1.0022 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.82D-01 Max=3.20D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.26D-02 Max=1.80D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.89D-03 Max=2.07D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.57D-04 Max=1.88D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.54D-05 Max=4.44D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.14D-06 Max=4.02D-05 LinEq1: Iter= 6 NonCon= 51 RMS=8.51D-07 Max=4.97D-06 LinEq1: Iter= 7 NonCon= 3 RMS=1.01D-07 Max=5.19D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.68D-09 Max=3.53D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 52.04 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 -0.061227465 -0.015714965 0.027619703 2 6 -0.061227456 0.015714971 0.027619716 3 1 0.000159750 0.001785729 -0.000885175 4 1 0.000242434 0.001816456 0.000754081 5 1 0.000242432 -0.001816454 0.000754083 6 1 0.000159751 -0.001785731 -0.000885175 7 6 0.002044682 0.002827332 -0.003946646 8 6 0.060253488 0.021191465 -0.025159786 9 1 -0.002352927 -0.001199811 0.003643366 10 1 0.002252035 0.001246226 -0.001417509 11 1 -0.001371998 -0.000968604 -0.000608035 12 6 0.002044680 -0.002827333 -0.003946647 13 6 0.060253482 -0.021191470 -0.025159796 14 1 -0.002352926 0.001199810 0.003643366 15 1 0.002252034 -0.001246226 -0.001417510 16 1 -0.001371997 0.000968604 -0.000608036 ------------------------------------------------------------------- Cartesian Forces: Max 0.061227465 RMS 0.019936290 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: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.24481 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.323507 -0.750779 -0.179809 2 6 0 1.323507 0.750779 -0.179809 3 1 0 2.093517 -1.191451 0.488914 4 1 0 1.393924 -1.191896 -1.196753 5 1 0 1.393924 1.191896 -1.196753 6 1 0 2.093517 1.191451 0.488914 7 6 0 -1.235319 -0.672988 -0.300224 8 6 0 -0.192045 -1.363914 0.461994 9 1 0 -1.892361 -1.256869 -0.958698 10 1 0 -0.196360 -2.466238 0.341310 11 1 0 -0.162117 -1.088618 1.540011 12 6 0 -1.235319 0.672988 -0.300224 13 6 0 -0.192045 1.363914 0.461994 14 1 0 -1.892361 1.256869 -0.958698 15 1 0 -0.196360 2.466238 0.341311 16 1 0 -0.162117 1.088618 1.540011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501557 0.000000 3 H 1.110989 2.193710 0.000000 4 H 1.110729 2.193882 1.825077 0.000000 5 H 2.193882 1.110729 3.001874 2.383792 0.000000 6 H 2.193710 1.110989 2.382903 3.001874 1.825077 7 C 2.562839 2.930734 3.460158 2.825942 3.345814 8 C 1.756344 2.679689 2.292217 2.301375 3.434953 9 H 3.347328 3.870288 4.241118 3.295536 4.105214 10 H 2.350396 3.595936 2.624958 2.553153 4.275112 11 H 2.297606 2.923737 2.490635 3.149890 3.887401 12 C 2.930734 2.562839 3.896154 3.345814 2.825942 13 C 2.679689 1.756344 3.428470 3.434953 2.301375 14 H 3.870288 3.347328 4.896639 4.105215 3.295536 15 H 3.595936 2.350396 4.317871 4.275112 2.553153 16 H 2.923737 2.297606 3.375115 3.887401 3.149890 6 7 8 9 10 6 H 0.000000 7 C 3.896155 0.000000 8 C 3.428470 1.465188 0.000000 9 H 4.896639 1.098276 2.218310 0.000000 10 H 4.317871 2.169504 1.108919 2.455405 0.000000 11 H 3.375116 2.170478 1.113015 3.043945 1.826442 12 C 3.460158 1.345975 2.412129 2.142344 3.368343 13 C 2.292217 2.412129 2.727828 3.431901 3.832055 14 H 4.241118 2.142344 3.431901 2.513738 4.292780 15 H 2.624957 3.368343 3.832055 4.292780 4.932475 16 H 2.490635 2.764323 2.679166 3.839088 3.751673 11 12 13 14 15 11 H 0.000000 12 C 2.764323 0.000000 13 C 2.679166 1.465188 0.000000 14 H 3.839088 1.098276 2.218310 0.000000 15 H 3.751674 2.169504 1.108919 2.455405 0.000000 16 H 2.177236 2.170478 1.113015 3.043945 1.826442 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5609745 4.2847904 2.6274526 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8939360448 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.369129032403E-01 A.U. after 10 cycles Convg = 0.8762D-08 -V/T = 1.0017 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.78D-01 Max=3.18D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.19D-02 Max=1.73D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.83D-03 Max=2.02D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.49D-04 Max=1.73D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.34D-05 Max=4.23D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.80D-06 Max=3.65D-05 LinEq1: Iter= 6 NonCon= 49 RMS=7.89D-07 Max=4.43D-06 LinEq1: Iter= 7 NonCon= 3 RMS=9.44D-08 Max=4.25D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.16D-09 Max=3.84D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 51.05 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 -0.060570021 -0.014223649 0.027571180 2 6 -0.060570011 0.014223655 0.027571192 3 1 -0.000217460 0.001770584 -0.000692900 4 1 -0.000110217 0.001831369 0.000883456 5 1 -0.000110218 -0.001831367 0.000883457 6 1 -0.000217459 -0.001770586 -0.000692900 7 6 0.002868471 0.002207346 -0.003453878 8 6 0.058923868 0.021095514 -0.025755434 9 1 -0.002289251 -0.001214137 0.003780430 10 1 0.002385798 0.001256438 -0.001513400 11 1 -0.000991188 -0.000887347 -0.000819457 12 6 0.002868469 -0.002207347 -0.003453879 13 6 0.058923860 -0.021095517 -0.025755442 14 1 -0.002289251 0.001214137 0.003780430 15 1 0.002385797 -0.001256438 -0.001513400 16 1 -0.000991187 0.000887347 -0.000819457 ------------------------------------------------------------------- Cartesian Forces: Max 0.060570021 RMS 0.019661131 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= -0.0004755703 Current lowest Hessian eigenvalue = 0.0020902109 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: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.49426 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.306940 -0.754492 -0.172236 2 6 0 1.306940 0.754492 -0.172236 3 1 0 2.092380 -1.185738 0.487044 4 1 0 1.393082 -1.185916 -1.193815 5 1 0 1.393081 1.185916 -1.193815 6 1 0 2.092380 1.185738 0.487044 7 6 0 -1.234424 -0.672433 -0.301110 8 6 0 -0.176022 -1.358146 0.454831 9 1 0 -1.899866 -1.260940 -0.946141 10 1 0 -0.188340 -2.462136 0.336177 11 1 0 -0.164819 -1.091394 1.537188 12 6 0 -1.234424 0.672434 -0.301110 13 6 0 -0.176022 1.358146 0.454831 14 1 0 -1.899866 1.260941 -0.946141 15 1 0 -0.188340 2.462136 0.336177 16 1 0 -0.164819 1.091394 1.537188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508983 0.000000 3 H 1.112448 2.194552 0.000000 4 H 1.112282 2.194590 1.820524 0.000000 5 H 2.194590 1.112282 2.989824 2.371832 0.000000 6 H 2.194552 1.112448 2.371476 2.989824 1.820524 7 C 2.545953 2.917406 3.457209 2.822122 3.339786 8 C 1.719531 2.656243 2.275173 2.282495 3.413557 9 H 3.337518 3.865812 4.242370 3.303101 4.109982 10 H 2.326025 3.583439 2.617945 2.543719 4.260287 11 H 2.280725 2.914704 2.491315 3.145531 3.882212 12 C 2.917406 2.545953 3.891223 3.339786 2.822122 13 C 2.656243 1.719531 3.408523 3.413557 2.282495 14 H 3.865812 3.337518 4.896763 4.109982 3.303101 15 H 3.583439 2.326025 4.304814 4.260288 2.543719 16 H 2.914703 2.280725 3.373882 3.882212 3.145531 6 7 8 9 10 6 H 0.000000 7 C 3.891223 0.000000 8 C 3.408524 1.470328 0.000000 9 H 4.896763 1.097824 2.223468 0.000000 10 H 4.304815 2.168746 1.110416 2.452862 0.000000 11 H 3.373882 2.167699 1.114800 3.034148 1.822612 12 C 3.457209 1.344867 2.411414 2.144018 3.365405 13 C 2.275173 2.411414 2.716292 3.434236 3.822144 14 H 4.242370 2.144018 3.434236 2.521881 4.293595 15 H 2.617945 3.365405 3.822144 4.293595 4.924271 16 H 2.491315 2.763056 2.678034 3.835464 3.751073 11 12 13 14 15 11 H 0.000000 12 C 2.763056 0.000000 13 C 2.678034 1.470328 0.000000 14 H 3.835464 1.097824 2.223468 0.000000 15 H 3.751073 2.168746 1.110416 2.452862 0.000000 16 H 2.182787 2.167699 1.114800 3.034148 1.822612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5884230 4.3400310 2.6479289 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1758024706 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.270458336366E-01 A.U. after 10 cycles Convg = 0.6136D-08 -V/T = 1.0013 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.76D-01 Max=3.17D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.14D-02 Max=1.72D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.78D-03 Max=1.97D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.42D-04 Max=1.56D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.15D-05 Max=4.03D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.51D-06 Max=3.23D-05 LinEq1: Iter= 6 NonCon= 49 RMS=7.33D-07 Max=3.77D-06 LinEq1: Iter= 7 NonCon= 3 RMS=8.81D-08 Max=3.90D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.73D-09 Max=3.87D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.18 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 -0.058177424 -0.012418853 0.026747737 2 6 -0.058177412 0.012418857 0.026747747 3 1 -0.000532524 0.001722663 -0.000494574 4 1 -0.000397645 0.001817649 0.000962118 5 1 -0.000397646 -0.001817647 0.000962119 6 1 -0.000532523 -0.001722665 -0.000494574 7 6 0.003527178 0.001704708 -0.002960828 8 6 0.055965349 0.020257257 -0.025558373 9 1 -0.002194482 -0.001206477 0.003864758 10 1 0.002458251 0.001221727 -0.001587632 11 1 -0.000648703 -0.000816693 -0.000973209 12 6 0.003527176 -0.001704709 -0.002960829 13 6 0.055965339 -0.020257259 -0.025558379 14 1 -0.002194482 0.001206477 0.003864758 15 1 0.002458250 -0.001221727 -0.001587632 16 1 -0.000648702 0.000816693 -0.000973209 ------------------------------------------------------------------- Cartesian Forces: Max 0.058177424 RMS 0.018836229 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: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.74370 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.290383 -0.757842 -0.164584 2 6 0 1.290383 0.757842 -0.164584 3 1 0 2.090195 -1.179914 0.485755 4 1 0 1.391315 -1.179686 -1.190516 5 1 0 1.391315 1.179686 -1.190516 6 1 0 2.090195 1.179914 0.485755 7 6 0 -1.233310 -0.671982 -0.301902 8 6 0 -0.160189 -1.352404 0.447433 9 1 0 -1.907446 -1.265189 -0.932661 10 1 0 -0.179714 -2.458003 0.330521 11 1 0 -0.166568 -1.094117 1.533757 12 6 0 -1.233310 0.671982 -0.301901 13 6 0 -0.160188 1.352404 0.447433 14 1 0 -1.907446 1.265189 -0.932661 15 1 0 -0.179714 2.458003 0.330521 16 1 0 -0.166568 1.094117 1.533757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515684 0.000000 3 H 1.113906 2.194890 0.000000 4 H 1.113857 2.194707 1.816128 0.000000 5 H 2.194707 1.113857 2.977588 2.359372 0.000000 6 H 2.194890 1.113906 2.359829 2.977588 1.816128 7 C 2.528884 2.903839 3.453127 2.817101 3.332712 8 C 1.682922 2.632843 2.257310 2.262713 3.391389 9 H 3.327680 3.861179 4.242677 3.309928 4.114088 10 H 2.301491 3.570430 2.609616 2.532940 4.244345 11 H 2.262775 2.904621 2.489709 3.139425 3.875416 12 C 2.903839 2.528884 3.885307 3.332712 2.817101 13 C 2.632843 1.682922 3.387969 3.391389 2.262713 14 H 3.861179 3.327679 4.896077 4.114089 3.309928 15 H 3.570430 2.301491 4.290808 4.244346 2.532940 16 H 2.904620 2.262774 3.370832 3.875416 3.139425 6 7 8 9 10 6 H 0.000000 7 C 3.885307 0.000000 8 C 3.387969 1.475150 0.000000 9 H 4.896077 1.097366 2.228267 0.000000 10 H 4.290808 2.167924 1.111934 2.450202 0.000000 11 H 3.370832 2.164666 1.116626 3.023763 1.818828 12 C 3.453127 1.343964 2.410650 2.145915 3.362563 13 C 2.257310 2.410650 2.704809 3.436475 3.812251 14 H 4.242677 2.145915 3.436475 2.530378 4.294514 15 H 2.609616 3.362563 3.812251 4.294514 4.916006 16 H 2.489709 2.761646 2.676866 3.831475 3.750401 11 12 13 14 15 11 H 0.000000 12 C 2.761646 0.000000 13 C 2.676866 1.475150 0.000000 14 H 3.831475 1.097365 2.228267 0.000000 15 H 3.750401 2.167924 1.111934 2.450202 0.000000 16 H 2.188234 2.164666 1.116626 3.023763 1.818828 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6171536 4.3970544 2.6687262 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4733947810 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.177363969260E-01 A.U. after 10 cycles Convg = 0.5672D-08 -V/T = 1.0008 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.74D-01 Max=3.16D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.10D-02 Max=1.73D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.74D-03 Max=1.93D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.36D-04 Max=1.40D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.96D-05 Max=3.82D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.27D-06 Max=2.57D-05 LinEq1: Iter= 6 NonCon= 43 RMS=6.84D-07 Max=2.81D-06 LinEq1: Iter= 7 NonCon= 3 RMS=8.22D-08 Max=3.54D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.33D-09 Max=3.24D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.42 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 -0.053704583 -0.010211266 0.025006790 2 6 -0.053704569 0.010211268 0.025006798 3 1 -0.000768157 0.001636788 -0.000293711 4 1 -0.000606183 0.001768824 0.000982728 5 1 -0.000606183 -0.001768822 0.000982729 6 1 -0.000768156 -0.001636790 -0.000293711 7 6 0.003981842 0.001289398 -0.002462429 8 6 0.051067510 0.018529810 -0.024421336 9 1 -0.002071151 -0.001171072 0.003885683 10 1 0.002458736 0.001132996 -0.001637837 11 1 -0.000358014 -0.000762327 -0.001059889 12 6 0.003981840 -0.001289400 -0.002462430 13 6 0.051067497 -0.018529810 -0.024421341 14 1 -0.002071150 0.001171072 0.003885683 15 1 0.002458735 -0.001132995 -0.001637837 16 1 -0.000358014 0.000762327 -0.001059889 ------------------------------------------------------------------- Cartesian Forces: Max 0.053704583 RMS 0.017351080 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: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.99315 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273877 -0.760764 -0.156840 2 6 0 1.273877 0.760764 -0.156840 3 1 0 2.087038 -1.173885 0.485102 4 1 0 1.388727 -1.173062 -1.186902 5 1 0 1.388727 1.173061 -1.186902 6 1 0 2.087038 1.173885 0.485102 7 6 0 -1.231966 -0.671607 -0.302611 8 6 0 -0.144593 -1.346768 0.439777 9 1 0 -1.915332 -1.269705 -0.917819 10 1 0 -0.170325 -2.453892 0.324114 11 1 0 -0.167499 -1.096969 1.529758 12 6 0 -1.231966 0.671607 -0.302611 13 6 0 -0.144592 1.346768 0.439777 14 1 0 -1.915332 1.269705 -0.917819 15 1 0 -0.170324 2.453892 0.324114 16 1 0 -0.167499 1.096969 1.529758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521529 0.000000 3 H 1.115342 2.194581 0.000000 4 H 1.115441 2.194060 1.811971 0.000000 5 H 2.194060 1.115441 2.965028 2.346123 0.000000 6 H 2.194581 1.115342 2.347769 2.965028 1.811971 7 C 2.511663 2.890015 3.447980 2.810954 3.324576 8 C 1.646636 2.609540 2.238776 2.242170 3.368485 9 H 3.318006 3.856546 4.242209 3.316406 4.117804 10 H 2.276778 3.556832 2.600004 2.520781 4.227127 11 H 2.243928 2.893674 2.485993 3.131753 3.867185 12 C 2.890015 2.511663 3.878417 3.324576 2.810953 13 C 2.609540 1.646636 3.366885 3.368485 2.242170 14 H 3.856546 3.318006 4.894720 4.117805 3.316406 15 H 3.556832 2.276778 4.275788 4.227127 2.520781 16 H 2.893674 2.243928 3.366158 3.867185 3.131753 6 7 8 9 10 6 H 0.000000 7 C 3.878417 0.000000 8 C 3.366886 1.479650 0.000000 9 H 4.894720 1.096900 2.232605 0.000000 10 H 4.275789 2.167120 1.113447 2.447396 0.000000 11 H 3.366158 2.161389 1.118474 3.012539 1.815166 12 C 3.447980 1.343214 2.409846 2.148060 3.359853 13 C 2.238776 2.409846 2.693536 3.438679 3.802507 14 H 4.242208 2.148060 3.438679 2.539410 4.295652 15 H 2.600004 3.359853 3.802507 4.295652 4.907784 16 H 2.485993 2.760168 2.675898 3.827101 3.749960 11 12 13 14 15 11 H 0.000000 12 C 2.760168 0.000000 13 C 2.675898 1.479650 0.000000 14 H 3.827101 1.096900 2.232605 0.000000 15 H 3.749960 2.167120 1.113447 2.447396 0.000000 16 H 2.193937 2.161389 1.118474 3.012539 1.815166 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6471418 4.4557967 2.6897545 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7862339873 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.933820846350E-02 A.U. after 10 cycles Convg = 0.4520D-08 -V/T = 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.72D-01 Max=3.16D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.06D-02 Max=1.72D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.71D-03 Max=1.90D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.30D-04 Max=1.66D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.78D-05 Max=3.63D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.06D-06 Max=2.60D-05 LinEq1: Iter= 6 NonCon= 43 RMS=6.43D-07 Max=2.87D-06 LinEq1: Iter= 7 NonCon= 3 RMS=7.68D-08 Max=3.42D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.96D-09 Max=3.94D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.79 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 -0.046797248 -0.007535353 0.022203825 2 6 -0.046797233 0.007535353 0.022203831 3 1 -0.000905411 0.001502834 -0.000093638 4 1 -0.000719749 0.001672882 0.000937329 5 1 -0.000719749 -0.001672881 0.000937330 6 1 -0.000905410 -0.001502836 -0.000093637 7 6 0.004174580 0.000935595 -0.001946415 8 6 0.043928535 0.015760816 -0.022196736 9 1 -0.001918447 -0.001096814 0.003823903 10 1 0.002370469 0.000979590 -0.001659453 11 1 -0.000132728 -0.000730812 -0.001068817 12 6 0.004174577 -0.000935597 -0.001946416 13 6 0.043928520 -0.015760814 -0.022196738 14 1 -0.001918447 0.001096814 0.003823902 15 1 0.002370468 -0.000979590 -0.001659453 16 1 -0.000132728 0.000730813 -0.001068817 ------------------------------------------------------------------- Cartesian Forces: Max 0.046797248 RMS 0.015097589 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: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 3.24259 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257507 -0.763110 -0.148971 2 6 0 1.257507 0.763110 -0.148971 3 1 0 2.082935 -1.167504 0.485235 4 1 0 1.385403 -1.165807 -1.182998 5 1 0 1.385403 1.165807 -1.182998 6 1 0 2.082935 1.167504 0.485235 7 6 0 -1.230362 -0.671289 -0.303242 8 6 0 -0.129337 -1.341379 0.431795 9 1 0 -1.923947 -1.274624 -0.900817 10 1 0 -0.159868 -2.449902 0.316503 11 1 0 -0.167749 -1.100276 1.525182 12 6 0 -1.230361 0.671289 -0.303242 13 6 0 -0.129337 1.341379 0.431795 14 1 0 -1.923947 1.274625 -0.900817 15 1 0 -0.159868 2.449902 0.316503 16 1 0 -0.167749 1.100276 1.525182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526220 0.000000 3 H 1.116728 2.193357 0.000000 4 H 1.117020 2.192325 1.808191 0.000000 5 H 2.192325 1.117020 2.951930 2.331614 0.000000 6 H 2.193357 1.116728 2.335008 2.951930 1.808191 7 C 2.494338 2.875898 3.441781 2.803702 3.315285 8 C 1.610907 2.586407 2.219737 2.220995 3.344843 9 H 3.308862 3.852179 4.241193 3.323141 4.121544 10 H 2.251862 3.542465 2.589050 2.507043 4.208291 11 H 2.224370 2.882074 2.480239 3.122629 3.857674 12 C 2.875898 2.494338 3.870502 3.315285 2.803702 13 C 2.586407 1.610907 3.345369 3.344843 2.220995 14 H 3.852179 3.308862 4.892876 4.121545 3.323141 15 H 3.542465 2.251862 4.259607 4.208291 2.507043 16 H 2.882074 2.224370 3.360043 3.857674 3.122629 6 7 8 9 10 6 H 0.000000 7 C 3.870502 0.000000 8 C 3.345369 1.483764 0.000000 9 H 4.892876 1.096435 2.236278 0.000000 10 H 4.259607 2.166450 1.114920 2.444406 0.000000 11 H 3.360044 2.157848 1.120313 3.000017 1.811755 12 C 3.441781 1.342578 2.409018 2.150520 3.357361 13 C 2.219737 2.409018 2.682759 3.440924 3.793156 14 H 4.241193 2.150520 3.440924 2.549249 4.297201 15 H 2.589049 3.357361 3.793156 4.297201 4.899803 16 H 2.480239 2.758754 2.675566 3.822284 3.750297 11 12 13 14 15 11 H 0.000000 12 C 2.758754 0.000000 13 C 2.675566 1.483764 0.000000 14 H 3.822284 1.096435 2.236278 0.000000 15 H 3.750297 2.166450 1.114920 2.444406 0.000000 16 H 2.200552 2.157848 1.120313 3.000017 1.811755 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6783893 4.5162070 2.7108592 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1139095957 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.225300781534E-02 A.U. after 10 cycles Convg = 0.4391D-08 -V/T = 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.71D-01 Max=3.15D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.04D-02 Max=1.65D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.68D-03 Max=1.88D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.25D-04 Max=1.37D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.62D-05 Max=3.44D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.90D-06 Max=2.66D-05 LinEq1: Iter= 6 NonCon= 41 RMS=6.09D-07 Max=2.70D-06 LinEq1: Iter= 7 NonCon= 3 RMS=7.19D-08 Max=3.19D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.61D-09 Max=2.83D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.27 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 -0.037157471 -0.004409457 0.018219391 2 6 -0.037157456 0.004409455 0.018219395 3 1 -0.000921311 0.001303905 0.000099436 4 1 -0.000715041 0.001509517 0.000818610 5 1 -0.000715041 -0.001509516 0.000818611 6 1 -0.000921310 -0.001303906 0.000099437 7 6 0.004010134 0.000619871 -0.001389354 8 6 0.034337508 0.011820719 -0.018760914 9 1 -0.001729607 -0.000962977 0.003644820 10 1 0.002165378 0.000750786 -0.001643717 11 1 0.000010410 -0.000731572 -0.000988274 12 6 0.004010131 -0.000619872 -0.001389355 13 6 0.034337493 -0.011820715 -0.018760914 14 1 -0.001729607 0.000962977 0.003644819 15 1 0.002165378 -0.000750786 -0.001643718 16 1 0.000010410 0.000731573 -0.000988273 ------------------------------------------------------------------- Cartesian Forces: Max 0.037157471 RMS 0.011996382 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: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 3.49200 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241499 -0.764555 -0.140906 2 6 0 1.241499 0.764555 -0.140906 3 1 0 2.077854 -1.160549 0.486536 4 1 0 1.381501 -1.157508 -1.178795 5 1 0 1.381501 1.157507 -1.178795 6 1 0 2.077854 1.160549 0.486536 7 6 0 -1.228440 -0.671017 -0.303760 8 6 0 -0.114671 -1.336576 0.423307 9 1 0 -1.934197 -1.280146 -0.880027 10 1 0 -0.147766 -2.446276 0.306667 11 1 0 -0.167522 -1.104809 1.519934 12 6 0 -1.228440 0.671017 -0.303760 13 6 0 -0.114671 1.336576 0.423307 14 1 0 -1.934197 1.280147 -0.880027 15 1 0 -0.147765 2.446276 0.306667 16 1 0 -0.167522 1.104808 1.519934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529110 0.000000 3 H 1.118027 2.190707 0.000000 4 H 1.118583 2.188867 1.805061 0.000000 5 H 2.188867 1.118583 2.937962 2.315015 0.000000 6 H 2.190707 1.118027 2.321099 2.937962 1.805061 7 C 2.477069 2.861466 3.434500 2.795381 3.304691 8 C 1.576306 2.563646 2.200488 2.199393 3.320499 9 H 3.301088 3.848655 4.240088 3.331390 4.126169 10 H 2.226783 3.527012 2.576592 2.491220 4.187184 11 H 2.204428 2.870235 2.472394 3.112137 3.847167 12 C 2.861466 2.477069 3.861448 3.304691 2.795381 13 C 2.563646 1.576306 3.323672 3.320499 2.199393 14 H 3.848655 3.301088 4.890914 4.126169 3.331389 15 H 3.527012 2.226783 4.242042 4.187184 2.491220 16 H 2.870235 2.204428 3.352830 3.847166 3.112137 6 7 8 9 10 6 H 0.000000 7 C 3.861449 0.000000 8 C 3.323672 1.487306 0.000000 9 H 4.890914 1.095999 2.238870 0.000000 10 H 4.242042 2.166108 1.116304 2.441195 0.000000 11 H 3.352831 2.153969 1.122097 2.985246 1.808851 12 C 3.434500 1.342034 2.408223 2.153419 3.355293 13 C 2.200488 2.408223 2.673151 3.443340 3.784794 14 H 4.240088 2.153419 3.443340 2.560293 4.299512 15 H 2.576592 3.355293 3.784794 4.299512 4.892551 16 H 2.472394 2.757710 2.676890 3.816931 3.752680 11 12 13 14 15 11 H 0.000000 12 C 2.757710 0.000000 13 C 2.676890 1.487306 0.000000 14 H 3.816931 1.095999 2.238870 0.000000 15 H 3.752680 2.166108 1.116304 2.441195 0.000000 16 H 2.209617 2.153970 1.122097 2.985246 1.808851 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7107666 4.5780252 2.7315932 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4540669953 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.309981429893E-02 A.U. after 10 cycles Convg = 0.4145D-08 -V/T = 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.70D-01 Max=3.14D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=1.58D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.67D-03 Max=1.86D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.23D-04 Max=1.76D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.49D-05 Max=3.28D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.77D-06 Max=2.40D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.83D-07 Max=2.37D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.78D-08 Max=2.83D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.28D-09 Max=2.86D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.85 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 -0.024710569 -0.001084267 0.013027169 2 6 -0.024710558 0.001084263 0.013027171 3 1 -0.000787373 0.001012342 0.000270524 4 1 -0.000554317 0.001243227 0.000624906 5 1 -0.000554317 -0.001243227 0.000624906 6 1 -0.000787373 -0.001012344 0.000270525 7 6 0.003314048 0.000317555 -0.000743687 8 6 0.022377488 0.006681898 -0.014079132 9 1 -0.001481665 -0.000727967 0.003281979 10 1 0.001793237 0.000441496 -0.001572852 11 1 0.000049153 -0.000779249 -0.000808908 12 6 0.003314045 -0.000317556 -0.000743688 13 6 0.022377477 -0.006681893 -0.014079131 14 1 -0.001481665 0.000727967 0.003281979 15 1 0.001793236 -0.000441496 -0.001572852 16 1 0.000049152 0.000779250 -0.000808908 ------------------------------------------------------------------- Cartesian Forces: Max 0.024710569 RMS 0.008065770 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: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24926 NET REACTION COORDINATE UP TO THIS POINT = 3.74126 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226796 -0.764362 -0.132504 2 6 0 1.226796 0.764362 -0.132504 3 1 0 2.071777 -1.152780 0.490130 4 1 0 1.377859 -1.147437 -1.174175 5 1 0 1.377859 1.147437 -1.174176 6 1 0 2.071777 1.152780 0.490130 7 6 0 -1.226205 -0.670793 -0.303943 8 6 0 -0.101431 -1.333469 0.413793 9 1 0 -1.948539 -1.286378 -0.851566 10 1 0 -0.132976 -2.443849 0.291633 11 1 0 -0.167437 -1.113101 1.513712 12 6 0 -1.226205 0.670793 -0.303943 13 6 0 -0.101430 1.333469 0.413793 14 1 0 -1.948539 1.286378 -0.851566 15 1 0 -0.132975 2.443849 0.291634 16 1 0 -0.167437 1.113101 1.513712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528725 0.000000 3 H 1.119167 2.185658 0.000000 4 H 1.120110 2.182402 1.803182 0.000000 5 H 2.182402 1.120110 2.922745 2.294875 0.000000 6 H 2.185658 1.119167 2.305561 2.922745 1.803182 7 C 2.460764 2.847152 3.426303 2.786690 3.293085 8 C 1.544833 2.542346 2.182042 2.178199 3.296185 9 H 3.297317 3.847770 4.240394 3.344893 4.134302 10 H 2.202168 3.510198 2.562653 2.472225 4.162758 11 H 2.185299 2.859857 2.462392 3.100622 3.837019 12 C 2.847152 2.460764 3.851319 3.293086 2.786690 13 C 2.542346 1.544833 3.303043 3.296186 2.178199 14 H 3.847770 3.297317 4.890050 4.134303 3.344892 15 H 3.510198 2.202168 4.223278 4.162758 2.472226 16 H 2.859856 2.185299 3.346045 3.837018 3.100622 6 7 8 9 10 6 H 0.000000 7 C 3.851319 0.000000 8 C 3.303043 1.489766 0.000000 9 H 4.890050 1.095720 2.239456 0.000000 10 H 4.223278 2.166469 1.117524 2.437810 0.000000 11 H 3.346045 2.149534 1.123717 2.965956 1.807084 12 C 3.426303 1.341585 2.407764 2.156890 3.354229 13 C 2.182042 2.407764 2.666938 3.446236 3.779424 14 H 4.240394 2.156890 3.446236 2.572756 4.303228 15 H 2.562653 3.354229 3.779424 4.303228 4.887697 16 H 2.462392 2.758104 2.683259 3.811084 3.761190 11 12 13 14 15 11 H 0.000000 12 C 2.758104 0.000000 13 C 2.683260 1.489766 0.000000 14 H 3.811084 1.095720 2.239456 0.000000 15 H 3.761190 2.166469 1.117524 2.437810 0.000000 16 H 2.226201 2.149534 1.123717 2.965956 1.807084 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7427717 4.6390684 2.7498839 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7886324322 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.639403465280E-02 A.U. after 10 cycles Convg = 0.4337D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.70D-01 Max=3.14D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=1.56D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.66D-03 Max=1.81D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.22D-04 Max=1.87D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.41D-05 Max=3.15D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.70D-06 Max=2.45D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.67D-07 Max=2.62D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.52D-08 Max=2.70D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.06D-09 Max=2.54D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.55 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 -0.010355632 0.001474879 0.006992541 2 6 -0.010355627 -0.001474882 0.006992543 3 1 -0.000478660 0.000588382 0.000383050 4 1 -0.000179906 0.000811158 0.000380760 5 1 -0.000179906 -0.000811158 0.000380760 6 1 -0.000478659 -0.000588383 0.000383050 7 6 0.001739307 -0.000000444 0.000097488 8 6 0.009236746 0.000783143 -0.008499281 9 1 -0.001090459 -0.000300392 0.002596953 10 1 0.001163616 0.000083257 -0.001406866 11 1 -0.000035010 -0.000889641 -0.000544647 12 6 0.001739304 0.000000443 0.000097488 13 6 0.009236740 -0.000783139 -0.008499280 14 1 -0.001090459 0.000300392 0.002596952 15 1 0.001163616 -0.000083257 -0.001406866 16 1 -0.000035010 0.000889642 -0.000544647 ------------------------------------------------------------------- Cartesian Forces: Max 0.010355632 RMS 0.003727843 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: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24807 NET REACTION COORDINATE UP TO THIS POINT = 3.98933 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218728 -0.761912 -0.124207 2 6 0 1.218728 0.761912 -0.124207 3 1 0 2.066012 -1.145893 0.499369 4 1 0 1.380618 -1.136685 -1.168583 5 1 0 1.380618 1.136685 -1.168584 6 1 0 2.066012 1.145893 0.499369 7 6 0 -1.225059 -0.670644 -0.302212 8 6 0 -0.093406 -1.336433 0.402178 9 1 0 -1.972008 -1.290586 -0.811050 10 1 0 -0.117270 -2.445924 0.262905 11 1 0 -0.169801 -1.134447 1.505996 12 6 0 -1.225059 0.670644 -0.302212 13 6 0 -0.093406 1.336433 0.402178 14 1 0 -1.972008 1.290586 -0.811050 15 1 0 -0.117270 2.445924 0.262905 16 1 0 -0.169801 1.134447 1.505996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523823 0.000000 3 H 1.119901 2.178636 0.000000 4 H 1.121332 2.172924 1.803307 0.000000 5 H 2.172924 1.121332 2.908951 2.273370 0.000000 6 H 2.178636 1.119901 2.291787 2.908950 1.803307 7 C 2.451961 2.838309 3.420459 2.785201 3.287337 8 C 1.526058 2.530183 2.169985 2.163316 3.279687 9 H 3.306365 3.855554 4.247792 3.375147 4.154464 10 H 2.184180 3.496420 2.552002 2.450905 4.138588 11 H 2.173559 2.860376 2.451996 3.091469 3.836041 12 C 2.838309 2.451961 3.843629 3.287338 2.785201 13 C 2.530183 1.526058 3.291576 3.279687 2.163316 14 H 3.855554 3.306364 4.894817 4.154464 3.375146 15 H 3.496420 2.184180 4.209962 4.138588 2.450905 16 H 2.860376 2.173559 3.348448 3.836041 3.091469 6 7 8 9 10 6 H 0.000000 7 C 3.843629 0.000000 8 C 3.291576 1.489993 0.000000 9 H 4.894817 1.095982 2.236777 0.000000 10 H 4.209962 2.167527 1.118453 2.434797 0.000000 11 H 3.348449 2.144365 1.124744 2.939563 1.807762 12 C 3.420459 1.341288 2.409390 2.159461 3.355525 13 C 2.169985 2.409390 2.672865 3.449970 3.784995 14 H 4.247792 2.159461 3.449970 2.581172 4.307544 15 H 2.552002 3.355525 3.784995 4.307544 4.891847 16 H 2.451996 2.764334 2.707304 3.807550 3.790394 11 12 13 14 15 11 H 0.000000 12 C 2.764334 0.000000 13 C 2.707304 1.489993 0.000000 14 H 3.807550 1.095982 2.236777 0.000000 15 H 3.790394 2.167527 1.118453 2.434797 0.000000 16 H 2.268895 2.144365 1.124744 2.939563 1.807762 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7610738 4.6802537 2.7535269 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9771698008 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.789256182065E-02 A.U. after 10 cycles Convg = 0.4018D-08 -V/T = 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.70D-01 Max=3.15D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=1.55D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.66D-03 Max=1.71D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.24D-04 Max=1.71D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.42D-05 Max=3.11D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.70D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.65D-07 Max=2.54D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.51D-08 Max=2.80D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.11D-09 Max=2.51D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.43 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 -0.000394807 0.000962338 0.002597615 2 6 -0.000394806 -0.000962339 0.002597616 3 1 -0.000139077 0.000136680 0.000390405 4 1 0.000306812 0.000265215 0.000223225 5 1 0.000306813 -0.000265215 0.000223226 6 1 -0.000139077 -0.000136680 0.000390405 7 6 -0.000623373 -0.000264328 0.001176259 8 6 0.001012104 -0.002912584 -0.004429068 9 1 -0.000407781 0.000294173 0.001507976 10 1 0.000359778 -0.000064280 -0.001102043 11 1 -0.000113657 -0.000974996 -0.000364370 12 6 -0.000623374 0.000264328 0.001176258 13 6 0.001012103 0.002912585 -0.004429067 14 1 -0.000407781 -0.000294173 0.001507976 15 1 0.000359778 0.000064280 -0.001102043 16 1 -0.000113657 0.000974996 -0.000364370 ------------------------------------------------------------------- Cartesian Forces: Max 0.004429068 RMS 0.001356646 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: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23863 NET REACTION COORDINATE UP TO THIS POINT = 4.22796 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220092 -0.760738 -0.117875 2 6 0 1.220092 0.760738 -0.117875 3 1 0 2.062474 -1.143497 0.513682 4 1 0 1.395504 -1.131808 -1.161887 5 1 0 1.395503 1.131807 -1.161887 6 1 0 2.062474 1.143497 0.513682 7 6 0 -1.227578 -0.670492 -0.296940 8 6 0 -0.091688 -1.345181 0.389969 9 1 0 -1.993682 -1.288039 -0.779393 10 1 0 -0.110561 -2.451899 0.225578 11 1 0 -0.172899 -1.167369 1.497856 12 6 0 -1.227578 0.670493 -0.296940 13 6 0 -0.091688 1.345181 0.389969 14 1 0 -1.993682 1.288039 -0.779392 15 1 0 -0.110561 2.451899 0.225578 16 1 0 -0.172898 1.167368 1.497856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521475 0.000000 3 H 1.120257 2.175909 0.000000 4 H 1.121794 2.168515 1.803473 0.000000 5 H 2.168515 1.121794 2.903341 2.263615 0.000000 6 H 2.175909 1.120257 2.286994 2.903341 1.803473 7 C 2.455870 2.841051 3.421298 2.800268 3.298025 8 C 1.523236 2.532502 2.167116 2.159982 3.279553 9 H 3.323251 3.868260 4.259734 3.414277 4.181929 10 H 2.179134 3.494228 2.552841 2.436376 4.127498 11 H 2.171718 2.875518 2.442552 3.087942 3.849718 12 C 2.841051 2.455870 3.843449 3.298026 2.800267 13 C 2.532502 1.523236 3.293817 3.279553 2.159982 14 H 3.868260 3.323251 4.902734 4.181930 3.414277 15 H 3.494228 2.179134 4.210933 4.127498 2.436377 16 H 2.875518 2.171718 3.362378 3.849718 3.087942 6 7 8 9 10 6 H 0.000000 7 C 3.843450 0.000000 8 C 3.293818 1.489058 0.000000 9 H 4.902734 1.095919 2.233440 0.000000 10 H 4.210933 2.166601 1.119020 2.431189 0.000000 11 H 3.362378 2.140217 1.125000 2.918163 1.809032 12 C 3.421298 1.340985 2.413510 2.157666 3.357094 13 C 2.167116 2.413510 2.690362 3.452366 3.800683 14 H 4.259734 2.157666 3.452366 2.576078 4.306186 15 H 2.552841 3.357094 3.800683 4.306186 4.903797 16 H 2.442552 2.776936 2.747164 3.811842 3.836883 11 12 13 14 15 11 H 0.000000 12 C 2.776936 0.000000 13 C 2.747165 1.489058 0.000000 14 H 3.811842 1.095919 2.233440 0.000000 15 H 3.836883 2.166601 1.119020 2.431189 0.000000 16 H 2.334737 2.140217 1.125000 2.918163 1.809032 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7545640 4.6840637 2.7367133 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9133797897 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.874186798558E-02 A.U. after 10 cycles Convg = 0.3657D-08 -V/T = 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.70D-01 Max=3.16D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=1.55D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.67D-03 Max=1.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.26D-04 Max=1.64D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.47D-05 Max=3.14D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.73D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.69D-07 Max=2.60D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.59D-08 Max=2.77D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.21D-09 Max=2.95D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.48 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 0.000680544 0.000070877 0.001647759 2 6 0.000680544 -0.000070878 0.001647760 3 1 -0.000111173 0.000046769 0.000345213 4 1 0.000406120 0.000083971 0.000221127 5 1 0.000406120 -0.000083971 0.000221127 6 1 -0.000111173 -0.000046769 0.000345214 7 6 -0.001093304 -0.000126603 0.001666196 8 6 0.000283858 -0.002618834 -0.003402981 9 1 -0.000229593 0.000238441 0.000741829 10 1 0.000097767 0.000061628 -0.000858990 11 1 -0.000034218 -0.000864299 -0.000360153 12 6 -0.001093304 0.000126604 0.001666196 13 6 0.000283858 0.002618835 -0.003402981 14 1 -0.000229593 -0.000238441 0.000741829 15 1 0.000097766 -0.000061628 -0.000858990 16 1 -0.000034218 0.000864299 -0.000360153 ------------------------------------------------------------------- Cartesian Forces: Max 0.003402981 RMS 0.001086538 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: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24683 NET REACTION COORDINATE UP TO THIS POINT = 4.47479 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.222827 -0.760422 -0.112052 2 6 0 1.222827 0.760422 -0.112052 3 1 0 2.058405 -1.141714 0.529982 4 1 0 1.414356 -1.129341 -1.154241 5 1 0 1.414356 1.129340 -1.154242 6 1 0 2.058405 1.141714 0.529982 7 6 0 -1.231335 -0.670278 -0.290187 8 6 0 -0.090650 -1.354268 0.377400 9 1 0 -2.010848 -1.284276 -0.755769 10 1 0 -0.107067 -2.457239 0.186622 11 1 0 -0.174190 -1.202842 1.489161 12 6 0 -1.231335 0.670278 -0.290187 13 6 0 -0.090649 1.354268 0.377400 14 1 0 -2.010847 1.284277 -0.755769 15 1 0 -0.107066 2.457239 0.186622 16 1 0 -0.174190 1.202842 1.489161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520844 0.000000 3 H 1.120617 2.174516 0.000000 4 H 1.122027 2.166574 1.803208 0.000000 5 H 2.166574 1.122027 2.899844 2.258681 0.000000 6 H 2.174516 1.120617 2.283428 2.899844 1.803208 7 C 2.462269 2.846321 3.423057 2.820817 3.314347 8 C 1.522312 2.537064 2.164924 2.159064 3.283181 9 H 3.338480 3.879667 4.269929 3.451783 4.209079 10 H 2.176467 3.494448 2.556906 2.424037 4.120218 11 H 2.170547 2.893085 2.430687 3.084876 3.866540 12 C 2.846321 2.462269 3.844267 3.314348 2.820817 13 C 2.537064 1.522312 3.297217 3.283181 2.159064 14 H 3.879667 3.338480 4.908911 4.209079 3.451783 15 H 3.494448 2.176467 4.214217 4.120218 2.424037 16 H 2.893085 2.170547 3.376603 3.866540 3.084876 6 7 8 9 10 6 H 0.000000 7 C 3.844267 0.000000 8 C 3.297217 1.488180 0.000000 9 H 4.908911 1.096084 2.230725 0.000000 10 H 4.214218 2.164384 1.119470 2.426587 0.000000 11 H 3.376603 2.137116 1.125132 2.901664 1.809593 12 C 3.423057 1.340556 2.417772 2.155154 3.357483 13 C 2.164924 2.417772 2.708535 3.454439 3.816314 14 H 4.269929 2.155154 3.454439 2.568553 4.302490 15 H 2.556906 3.357483 3.816314 4.302490 4.914478 16 H 2.430687 2.791454 2.789588 3.820836 3.885526 11 12 13 14 15 11 H 0.000000 12 C 2.791454 0.000000 13 C 2.789588 1.488180 0.000000 14 H 3.820836 1.096084 2.230725 0.000000 15 H 3.885526 2.164384 1.119470 2.426587 0.000000 16 H 2.405684 2.137116 1.125132 2.901665 1.809593 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7438326 4.6810076 2.7170384 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8073719914 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.941157763626E-02 A.U. after 10 cycles Convg = 0.3724D-08 -V/T = 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.70D-01 Max=3.17D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=1.62D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.68D-03 Max=1.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.28D-04 Max=1.59D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.51D-05 Max=3.16D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.74D-06 Max=2.52D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.72D-07 Max=2.63D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.63D-08 Max=2.70D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.25D-09 Max=3.15D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.56 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 0.000583264 -0.000009296 0.001232775 2 6 0.000583264 0.000009296 0.001232776 3 1 -0.000119674 0.000045871 0.000270316 4 1 0.000337691 0.000057005 0.000215129 5 1 0.000337691 -0.000057005 0.000215129 6 1 -0.000119674 -0.000045871 0.000270317 7 6 -0.000852741 -0.000066989 0.001506829 8 6 0.000181366 -0.002029586 -0.002664923 9 1 -0.000185526 0.000134401 0.000469233 10 1 0.000058081 0.000129064 -0.000675420 11 1 -0.000002462 -0.000712640 -0.000353938 12 6 -0.000852741 0.000066989 0.001506828 13 6 0.000181366 0.002029586 -0.002664924 14 1 -0.000185526 -0.000134401 0.000469233 15 1 0.000058081 -0.000129064 -0.000675421 16 1 -0.000002462 0.000712640 -0.000353938 ------------------------------------------------------------------- Cartesian Forces: Max 0.002664924 RMS 0.000860020 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: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 4.72416 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225501 -0.760167 -0.106319 2 6 0 1.225501 0.760167 -0.106319 3 1 0 2.053811 -1.139815 0.546612 4 1 0 1.433615 -1.127267 -1.146160 5 1 0 1.433615 1.127266 -1.146160 6 1 0 2.053812 1.139815 0.546612 7 6 0 -1.235105 -0.670051 -0.283061 8 6 0 -0.089683 -1.363239 0.364750 9 1 0 -2.026324 -1.280650 -0.733963 10 1 0 -0.103963 -2.461663 0.146858 11 1 0 -0.174942 -1.239611 1.479912 12 6 0 -1.235105 0.670051 -0.283061 13 6 0 -0.089683 1.363239 0.364750 14 1 0 -2.026324 1.280650 -0.733963 15 1 0 -0.103963 2.461663 0.146858 16 1 0 -0.174942 1.239611 1.479912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520334 0.000000 3 H 1.120959 2.173097 0.000000 4 H 1.122204 2.164945 1.802853 0.000000 5 H 2.164945 1.122204 2.896512 2.254533 0.000000 6 H 2.173097 1.120959 2.279631 2.896512 1.802853 7 C 2.468591 2.851552 3.424326 2.841840 3.331270 8 C 1.521615 2.541746 2.162767 2.158465 3.287234 9 H 3.352492 3.890146 4.278693 3.487781 4.235463 10 H 2.174089 3.494533 2.561850 2.411775 4.112962 11 H 2.169616 2.911439 2.418336 3.081611 3.884046 12 C 2.851552 2.468591 3.844600 3.331270 2.841840 13 C 2.541746 1.521615 3.300443 3.287234 2.158465 14 H 3.890146 3.352492 4.913861 4.235463 3.487780 15 H 3.494533 2.174089 4.217397 4.112962 2.411775 16 H 2.911439 2.169616 3.391173 3.884046 3.081611 6 7 8 9 10 6 H 0.000000 7 C 3.844600 0.000000 8 C 3.300443 1.487334 0.000000 9 H 4.913861 1.096435 2.228131 0.000000 10 H 4.217397 2.161987 1.119918 2.422005 0.000000 11 H 3.391174 2.134576 1.125228 2.886267 1.809829 12 C 3.424326 1.340103 2.421967 2.152807 3.357372 13 C 2.162767 2.421967 2.726479 3.456574 3.831130 14 H 4.278693 2.152807 3.456574 2.561301 4.298398 15 H 2.561850 3.357372 3.831130 4.298398 4.923326 16 H 2.418336 2.806925 2.832964 3.831523 3.934653 11 12 13 14 15 11 H 0.000000 12 C 2.806925 0.000000 13 C 2.832964 1.487334 0.000000 14 H 3.831523 1.096435 2.228131 0.000000 15 H 3.934653 2.161987 1.119918 2.422005 0.000000 16 H 2.479221 2.134576 1.125228 2.886267 1.809829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7322827 4.6779136 2.6978286 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7000715553 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.993638136416E-02 A.U. after 10 cycles Convg = 0.3648D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.71D-01 Max=3.18D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=1.68D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.70D-03 Max=1.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.30D-04 Max=1.54D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.55D-05 Max=3.17D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.75D-06 Max=2.50D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.73D-07 Max=2.65D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.66D-08 Max=2.63D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.27D-09 Max=3.29D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.65 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 0.000405787 -0.000032564 0.000940534 2 6 0.000405787 0.000032564 0.000940534 3 1 -0.000109747 0.000039623 0.000194938 4 1 0.000249700 0.000047577 0.000190475 5 1 0.000249700 -0.000047577 0.000190475 6 1 -0.000109747 -0.000039623 0.000194938 7 6 -0.000598517 -0.000069145 0.001199452 8 6 0.000124928 -0.001564598 -0.002020310 9 1 -0.000119249 0.000100023 0.000351213 10 1 0.000041361 0.000176303 -0.000509760 11 1 0.000005737 -0.000571074 -0.000346542 12 6 -0.000598517 0.000069145 0.001199453 13 6 0.000124928 0.001564598 -0.002020310 14 1 -0.000119249 -0.000100023 0.000351213 15 1 0.000041361 -0.000176303 -0.000509760 16 1 0.000005737 0.000571074 -0.000346542 ------------------------------------------------------------------- Cartesian Forces: Max 0.002020310 RMS 0.000659426 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: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 4.97362 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227917 -0.759936 -0.100591 2 6 0 1.227917 0.759936 -0.100591 3 1 0 2.048931 -1.137942 0.562958 4 1 0 1.452356 -1.125196 -1.137874 5 1 0 1.452356 1.125195 -1.137874 6 1 0 2.048931 1.137942 0.562958 7 6 0 -1.238600 -0.669826 -0.275828 8 6 0 -0.088749 -1.372168 0.352127 9 1 0 -2.040770 -1.277114 -0.712558 10 1 0 -0.100990 -2.465238 0.106654 11 1 0 -0.175609 -1.277414 1.470064 12 6 0 -1.238600 0.669826 -0.275828 13 6 0 -0.088749 1.372168 0.352127 14 1 0 -2.040769 1.277115 -0.712558 15 1 0 -0.100989 2.465238 0.106654 16 1 0 -0.175609 1.277414 1.470064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519872 0.000000 3 H 1.121272 2.171705 0.000000 4 H 1.122382 2.163342 1.802469 0.000000 5 H 2.163342 1.122382 2.893185 2.250391 0.000000 6 H 2.171705 1.121272 2.275883 2.893185 1.802469 7 C 2.474375 2.856332 3.424989 2.862120 3.347606 8 C 1.520984 2.546455 2.160784 2.157801 3.291191 9 H 3.365455 3.899793 4.286253 3.522201 4.260741 10 H 2.171865 3.494380 2.567506 2.399468 4.105234 11 H 2.169015 2.930468 2.406423 3.078113 3.901813 12 C 2.856332 2.474375 3.844404 3.347607 2.862119 13 C 2.546455 1.520984 3.303752 3.291191 2.157801 14 H 3.899793 3.365455 4.917834 4.260741 3.522201 15 H 3.494380 2.171865 4.220577 4.105234 2.399468 16 H 2.930467 2.169015 3.406664 3.901813 3.078113 6 7 8 9 10 6 H 0.000000 7 C 3.844404 0.000000 8 C 3.303752 1.486529 0.000000 9 H 4.917834 1.096817 2.225528 0.000000 10 H 4.220578 2.159619 1.120361 2.417745 0.000000 11 H 3.406665 2.132428 1.125302 2.871003 1.809801 12 C 3.424990 1.339652 2.426155 2.150532 3.356945 13 C 2.160784 2.426155 2.744337 3.458705 3.845269 14 H 4.286253 2.150532 3.458705 2.554229 4.294072 15 H 2.567506 3.356945 3.845269 4.294072 4.930476 16 H 2.406423 2.823089 2.877084 3.842952 3.983955 11 12 13 14 15 11 H 0.000000 12 C 2.823089 0.000000 13 C 2.877084 1.486529 0.000000 14 H 3.842952 1.096817 2.225528 0.000000 15 H 3.983955 2.159619 1.120361 2.417745 0.000000 16 H 2.554828 2.132428 1.125302 2.871003 1.809801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7198117 4.6759103 2.6794163 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5957306013 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.103342896305E-01 A.U. after 10 cycles Convg = 0.3427D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.71D-01 Max=3.20D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=1.72D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.71D-03 Max=1.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.31D-04 Max=1.49D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.60D-05 Max=3.19D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.76D-06 Max=2.48D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.75D-07 Max=2.67D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.68D-08 Max=2.55D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.28D-09 Max=3.40D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.74 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 0.000255565 -0.000049030 0.000700137 2 6 0.000255565 0.000049029 0.000700137 3 1 -0.000094583 0.000031872 0.000132443 4 1 0.000173329 0.000040046 0.000161859 5 1 0.000173329 -0.000040046 0.000161859 6 1 -0.000094583 -0.000031872 0.000132443 7 6 -0.000391658 -0.000079478 0.000910508 8 6 0.000078496 -0.001182235 -0.001469670 9 1 -0.000060099 0.000081324 0.000266642 10 1 0.000028440 0.000209973 -0.000363695 11 1 0.000010511 -0.000441473 -0.000338224 12 6 -0.000391658 0.000079478 0.000910508 13 6 0.000078496 0.001182235 -0.001469670 14 1 -0.000060099 -0.000081324 0.000266642 15 1 0.000028440 -0.000209973 -0.000363695 16 1 0.000010511 0.000441473 -0.000338223 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469670 RMS 0.000490054 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: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 5.22309 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230061 -0.759732 -0.094850 2 6 0 1.230061 0.759732 -0.094850 3 1 0 2.043809 -1.136122 0.578973 4 1 0 1.470491 -1.123076 -1.129425 5 1 0 1.470491 1.123075 -1.129425 6 1 0 2.043809 1.136122 0.578973 7 6 0 -1.241789 -0.669605 -0.268521 8 6 0 -0.087846 -1.381066 0.339531 9 1 0 -2.054330 -1.273637 -0.691340 10 1 0 -0.098136 -2.467955 0.066116 11 1 0 -0.176239 -1.316088 1.459534 12 6 0 -1.241789 0.669606 -0.268521 13 6 0 -0.087845 1.381066 0.339531 14 1 0 -2.054330 1.273638 -0.691340 15 1 0 -0.098136 2.467955 0.066116 16 1 0 -0.176239 1.316088 1.459534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519463 0.000000 3 H 1.121559 2.170365 0.000000 4 H 1.122573 2.161739 1.802079 0.000000 5 H 2.161739 1.122573 2.889860 2.246151 0.000000 6 H 2.170365 1.121559 2.272244 2.889860 1.802079 7 C 2.479582 2.860631 3.425060 2.881537 3.363231 8 C 1.520402 2.551192 2.159000 2.157036 3.294992 9 H 3.377444 3.908659 4.292709 3.555131 4.284917 10 H 2.169803 3.493992 2.573855 2.387176 4.096999 11 H 2.168714 2.950054 2.395076 3.074359 3.919687 12 C 2.860631 2.479582 3.843703 3.363231 2.881536 13 C 2.551192 1.520402 3.307192 3.294992 2.157036 14 H 3.908659 3.377444 4.920913 4.284918 3.555131 15 H 3.493992 2.169803 4.223780 4.097000 2.387176 16 H 2.950054 2.168714 3.423059 3.919687 3.074359 6 7 8 9 10 6 H 0.000000 7 C 3.843703 0.000000 8 C 3.307192 1.485762 0.000000 9 H 4.920913 1.097203 2.222903 0.000000 10 H 4.223780 2.157309 1.120798 2.413883 0.000000 11 H 3.423059 2.130612 1.125362 2.855746 1.809560 12 C 3.425060 1.339211 2.430343 2.148300 3.356219 13 C 2.159000 2.430343 2.762132 3.460810 3.858733 14 H 4.292709 2.148300 3.460810 2.547275 4.289516 15 H 2.573855 3.356219 3.858733 4.289516 4.935909 16 H 2.395076 2.839815 2.921790 3.854888 4.033199 11 12 13 14 15 11 H 0.000000 12 C 2.839815 0.000000 13 C 2.921790 1.485762 0.000000 14 H 3.854888 1.097203 2.222903 0.000000 15 H 4.033199 2.157309 1.120798 2.413883 0.000000 16 H 2.632177 2.130612 1.125362 2.855746 1.809560 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7064559 4.6750983 2.6617988 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4947744108 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.106239198979E-01 A.U. after 10 cycles Convg = 0.3547D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.72D-01 Max=3.22D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=1.75D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.72D-03 Max=1.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.33D-04 Max=1.44D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.64D-05 Max=3.20D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.77D-06 Max=2.46D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.76D-07 Max=2.69D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.49D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.30D-09 Max=3.50D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.84 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 0.000143704 -0.000061600 0.000496295 2 6 0.000143704 0.000061600 0.000496295 3 1 -0.000079980 0.000025278 0.000081825 4 1 0.000111602 0.000033096 0.000135906 5 1 0.000111602 -0.000033096 0.000135906 6 1 -0.000079980 -0.000025278 0.000081825 7 6 -0.000235132 -0.000089507 0.000659351 8 6 0.000040755 -0.000855176 -0.001005258 9 1 -0.000013493 0.000066783 0.000197317 10 1 0.000017823 0.000235201 -0.000235537 11 1 0.000014723 -0.000322495 -0.000329901 12 6 -0.000235133 0.000089507 0.000659352 13 6 0.000040755 0.000855176 -0.001005258 14 1 -0.000013493 -0.000066783 0.000197317 15 1 0.000017823 -0.000235201 -0.000235536 16 1 0.000014723 0.000322495 -0.000329901 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005258 RMS 0.000349155 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: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.47256 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231981 -0.759553 -0.089088 2 6 0 1.231981 0.759552 -0.089088 3 1 0 2.038435 -1.134350 0.594760 4 1 0 1.488155 -1.120932 -1.120785 5 1 0 1.488154 1.120932 -1.120785 6 1 0 2.038435 1.134350 0.594760 7 6 0 -1.244725 -0.669391 -0.261138 8 6 0 -0.086967 -1.389863 0.326930 9 1 0 -2.067141 -1.270236 -0.670180 10 1 0 -0.095408 -2.469739 0.025359 11 1 0 -0.176809 -1.355339 1.448223 12 6 0 -1.244725 0.669391 -0.261138 13 6 0 -0.086967 1.389863 0.326930 14 1 0 -2.067140 1.270236 -0.670180 15 1 0 -0.095408 2.469739 0.025359 16 1 0 -0.176809 1.355339 1.448223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519105 0.000000 3 H 1.121824 2.169074 0.000000 4 H 1.122773 2.160149 1.801690 0.000000 5 H 2.160149 1.122773 2.886555 2.241864 0.000000 6 H 2.169074 1.121824 2.268700 2.886555 1.801690 7 C 2.484312 2.864534 3.424600 2.900261 3.378295 8 C 1.519864 2.555911 2.157394 2.156203 3.298633 9 H 3.388609 3.916876 4.298173 3.586845 4.308230 10 H 2.167902 3.493335 2.580846 2.374995 4.088305 11 H 2.168635 2.969980 2.384227 3.070318 3.937490 12 C 2.864534 2.484312 3.842549 3.378295 2.900261 13 C 2.555911 1.519864 3.310697 3.298633 2.156203 14 H 3.916876 3.388609 4.923196 4.308231 3.586845 15 H 3.493335 2.167902 4.226933 4.088305 2.374995 16 H 2.969980 2.168635 3.440095 3.937490 3.070318 6 7 8 9 10 6 H 0.000000 7 C 3.842549 0.000000 8 C 3.310697 1.485028 0.000000 9 H 4.923196 1.097587 2.220277 0.000000 10 H 4.226933 2.155056 1.121227 2.410459 0.000000 11 H 3.440095 2.129057 1.125416 2.840462 1.809159 12 C 3.424600 1.338781 2.434493 2.146121 3.355167 13 C 2.157394 2.434493 2.779726 3.462866 3.871375 14 H 4.298173 2.146121 3.462866 2.540472 4.284731 15 H 2.580846 3.355167 3.871375 4.284731 4.939479 16 H 2.384228 2.856902 2.966732 3.867121 4.081959 11 12 13 14 15 11 H 0.000000 12 C 2.856902 0.000000 13 C 2.966733 1.485028 0.000000 14 H 3.867121 1.097587 2.220277 0.000000 15 H 4.081959 2.155056 1.121227 2.410459 0.000000 16 H 2.710678 2.129057 1.125416 2.840462 1.809159 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6925628 4.6752145 2.6449382 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3974041354 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.108213695183E-01 A.U. after 10 cycles Convg = 0.3525D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.72D-01 Max=3.24D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=1.78D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.73D-03 Max=1.69D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.35D-04 Max=1.39D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.68D-05 Max=3.21D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.78D-06 Max=2.44D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.77D-07 Max=2.71D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.45D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.32D-09 Max=3.58D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.94 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 0.000064407 -0.000071020 0.000322333 2 6 0.000064407 0.000071020 0.000322333 3 1 -0.000067076 0.000020033 0.000040268 4 1 0.000061997 0.000026870 0.000113721 5 1 0.000061997 -0.000026869 0.000113721 6 1 -0.000067076 -0.000020033 0.000040269 7 6 -0.000119985 -0.000098309 0.000442047 8 6 0.000010420 -0.000574292 -0.000614638 9 1 0.000022770 0.000054897 0.000139737 10 1 0.000009140 0.000252465 -0.000123721 11 1 0.000018327 -0.000213870 -0.000319745 12 6 -0.000119985 0.000098309 0.000442045 13 6 0.000010420 0.000574292 -0.000614638 14 1 0.000022770 -0.000054897 0.000139737 15 1 0.000009140 -0.000252465 -0.000123722 16 1 0.000018327 0.000213870 -0.000319745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614638 RMS 0.000234056 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: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.72203 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233740 -0.759395 -0.083296 2 6 0 1.233740 0.759394 -0.083296 3 1 0 2.032783 -1.132618 0.610448 4 1 0 1.505527 -1.118804 -1.111904 5 1 0 1.505527 1.118803 -1.111904 6 1 0 2.032783 1.132618 0.610448 7 6 0 -1.247481 -0.669181 -0.253674 8 6 0 -0.086106 -1.398470 0.314281 9 1 0 -2.079342 -1.266941 -0.648925 10 1 0 -0.092811 -2.470512 -0.015506 11 1 0 -0.177298 -1.394835 1.436045 12 6 0 -1.247481 0.669182 -0.253674 13 6 0 -0.086106 1.398470 0.314281 14 1 0 -2.079342 1.266942 -0.648925 15 1 0 -0.092810 2.470512 -0.015506 16 1 0 -0.177297 1.394835 1.436045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518789 0.000000 3 H 1.122072 2.167824 0.000000 4 H 1.122977 2.158594 1.801301 0.000000 5 H 2.158594 1.122977 2.883296 2.237607 0.000000 6 H 2.167824 1.122072 2.265235 2.883295 1.801301 7 C 2.488699 2.868156 3.423684 2.918522 3.393008 8 C 1.519367 2.560554 2.155941 2.155344 3.302115 9 H 3.399125 3.924600 4.302747 3.617676 4.330983 10 H 2.166161 3.492367 2.588422 2.363025 4.079210 11 H 2.168688 2.990005 2.373778 3.065964 3.955037 12 C 2.868156 2.488699 3.841005 3.393008 2.918522 13 C 2.560554 1.519367 3.314182 3.302115 2.155344 14 H 3.924600 3.399125 4.924782 4.330983 3.617676 15 H 3.492367 2.166161 4.229954 4.079210 2.363025 16 H 2.990005 2.168688 3.457467 3.955037 3.065964 6 7 8 9 10 6 H 0.000000 7 C 3.841005 0.000000 8 C 3.314183 1.484327 0.000000 9 H 4.924782 1.097968 2.217669 0.000000 10 H 4.229954 2.152854 1.121641 2.407511 0.000000 11 H 3.457467 2.127678 1.125470 2.825107 1.808651 12 C 3.423684 1.338363 2.438554 2.144012 3.353754 13 C 2.155941 2.438554 2.796939 3.464848 3.883017 14 H 4.302747 2.144012 3.464848 2.533883 4.279729 15 H 2.588422 3.353754 3.883017 4.279729 4.941024 16 H 2.373778 2.874127 3.011515 3.879423 4.129775 11 12 13 14 15 11 H 0.000000 12 C 2.874127 0.000000 13 C 3.011515 1.484327 0.000000 14 H 3.879423 1.097968 2.217669 0.000000 15 H 4.129775 2.152854 1.121641 2.407511 0.000000 16 H 2.789670 2.127678 1.125470 2.825107 1.808651 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6785656 4.6758936 2.6287922 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3037691069 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.109401892569E-01 A.U. after 10 cycles Convg = 0.3380D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.73D-01 Max=3.26D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.03D-02 Max=1.80D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.74D-03 Max=1.69D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.37D-04 Max=1.34D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.73D-05 Max=3.22D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.79D-06 Max=2.43D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.78D-07 Max=2.73D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.39D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.33D-09 Max=3.64D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.04 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 0.000007757 -0.000078122 0.000172504 2 6 0.000007758 0.000078123 0.000172503 3 1 -0.000055828 0.000015938 0.000005175 4 1 0.000021265 0.000021554 0.000094884 5 1 0.000021264 -0.000021555 0.000094884 6 1 -0.000055828 -0.000015937 0.000005174 7 6 -0.000034018 -0.000106048 0.000252777 8 6 -0.000014260 -0.000337230 -0.000283417 9 1 0.000051806 0.000045485 0.000091146 10 1 0.000002096 0.000262279 -0.000026526 11 1 0.000021183 -0.000116306 -0.000306544 12 6 -0.000034019 0.000106048 0.000252780 13 6 -0.000014260 0.000337231 -0.000283416 14 1 0.000051805 -0.000045485 0.000091146 15 1 0.000002096 -0.000262280 -0.000026526 16 1 0.000021183 0.000116306 -0.000306545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337231 RMS 0.000145816 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: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 5.97151 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235385 -0.759254 -0.077468 2 6 0 1.235385 0.759254 -0.077468 3 1 0 2.026825 -1.130918 0.626138 4 1 0 1.522751 -1.116723 -1.102734 5 1 0 1.522750 1.116722 -1.102734 6 1 0 2.026825 1.130918 0.626137 7 6 0 -1.250114 -0.668978 -0.246123 8 6 0 -0.085257 -1.406815 0.301546 9 1 0 -2.091036 -1.263779 -0.627456 10 1 0 -0.090346 -2.470216 -0.056402 11 1 0 -0.177685 -1.434310 1.422941 12 6 0 -1.250114 0.668978 -0.246123 13 6 0 -0.085257 1.406815 0.301547 14 1 0 -2.091036 1.263779 -0.627455 15 1 0 -0.090346 2.470216 -0.056401 16 1 0 -0.177685 1.434310 1.422941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518508 0.000000 3 H 1.122307 2.166608 0.000000 4 H 1.123179 2.157090 1.800913 0.000000 5 H 2.157090 1.123179 2.880100 2.233445 0.000000 6 H 2.166608 1.122307 2.261837 2.880100 1.800913 7 C 2.492850 2.871584 3.422361 2.936500 3.407533 8 C 1.518909 2.565074 2.154616 2.154494 3.305440 9 H 3.409122 3.931949 4.306498 3.647872 4.353404 10 H 2.164578 3.491057 2.596534 2.351347 4.069768 11 H 2.168800 3.009937 2.363643 3.061270 3.972188 12 C 2.871584 2.492850 3.839113 3.407534 2.936500 13 C 2.565074 1.518909 3.317581 3.305440 2.154494 14 H 3.931950 3.409122 4.925733 4.353405 3.647871 15 H 3.491058 2.164578 4.232781 4.069769 2.351348 16 H 3.009936 2.168800 3.474932 3.972188 3.061270 6 7 8 9 10 6 H 0.000000 7 C 3.839114 0.000000 8 C 3.317581 1.483657 0.000000 9 H 4.925734 1.098341 2.215097 0.000000 10 H 4.232782 2.150701 1.122040 2.405068 0.000000 11 H 3.474933 2.126408 1.125533 2.809647 1.808088 12 C 3.422361 1.337956 2.442489 2.141988 3.351954 13 C 2.154616 2.442489 2.813631 3.466737 3.893523 14 H 4.306498 2.141988 3.466737 2.527558 4.274527 15 H 2.596534 3.351954 3.893523 4.274527 4.940432 16 H 2.363643 2.891314 3.055824 3.891622 4.176291 11 12 13 14 15 11 H 0.000000 12 C 2.891314 0.000000 13 C 3.055824 1.483657 0.000000 14 H 3.891622 1.098341 2.215097 0.000000 15 H 4.176291 2.150701 1.122040 2.405068 0.000000 16 H 2.868620 2.126408 1.125533 2.809647 1.808088 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768483 4.6647993 2.6133306 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2139815539 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.109916627201E-01 A.U. after 10 cycles Convg = 0.3964D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.74D-01 Max=3.29D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.03D-02 Max=1.82D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.76D-03 Max=1.70D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.38D-04 Max=1.28D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.77D-05 Max=3.23D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.80D-06 Max=2.41D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.78D-07 Max=2.74D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.32D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.34D-09 Max=3.68D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.14 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 -0.000033997 -0.000083558 0.000042162 2 6 -0.000033998 0.000083554 0.000042162 3 1 -0.000045838 0.000012731 -0.000025222 4 1 -0.000013078 0.000017163 0.000078595 5 1 -0.000013075 -0.000017161 0.000078592 6 1 -0.000045836 -0.000012731 -0.000025218 7 6 0.000032324 -0.000112866 0.000086519 8 6 -0.000034688 -0.000141206 0.000001150 9 1 0.000075546 0.000038173 0.000049194 10 1 -0.000003572 0.000265919 0.000058061 11 1 0.000023301 -0.000030105 -0.000290454 12 6 0.000032325 0.000112865 0.000086511 13 6 -0.000034689 0.000141204 0.000001147 14 1 0.000075547 -0.000038174 0.000049193 15 1 -0.000003572 -0.000265915 0.000058059 16 1 0.000023300 0.000030105 -0.000290450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290454 RMS 0.000098184 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: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24952 NET REACTION COORDINATE UP TO THIS POINT = 6.22103 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000845 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.111655 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.12265 -6.22103 2 -0.12260 -5.97151 3 -0.12248 -5.72203 4 -0.12228 -5.47256 5 -0.12199 -5.22309 6 -0.12159 -4.97362 7 -0.12107 -4.72416 8 -0.12039 -4.47479 9 -0.11953 -4.22796 10 -0.11805 -3.98933 11 -0.11475 -3.74126 12 -0.10940 -3.49200 13 -0.10232 -3.24259 14 -0.09392 -2.99315 15 -0.08461 -2.74370 16 -0.07474 -2.49426 17 -0.06461 -2.24481 18 -0.05447 -1.99538 19 -0.04451 -1.74595 20 -0.03492 -1.49653 21 -0.02586 -1.24712 22 -0.01757 -0.99772 23 -0.01037 -0.74831 24 -0.00471 -0.49889 25 -0.00116 -0.24948 26 0.00000 0.00000 27 -0.00095 0.24942 28 -0.00328 0.49875 29 -0.00627 0.74809 30 -0.00942 0.99742 31 -0.01247 1.24677 32 -0.01527 1.49614 33 -0.01777 1.74554 34 -0.01997 1.99496 35 -0.02186 2.24440 36 -0.02348 2.49384 37 -0.02485 2.74328 38 -0.02600 2.99271 39 -0.02696 3.24211 40 -0.02777 3.49149 41 -0.02846 3.74084 42 -0.02904 3.99018 43 -0.02954 4.23953 44 -0.02999 4.48888 45 -0.03038 4.73825 46 -0.03075 4.98764 47 -0.03108 5.23705 48 -0.03139 5.48647 49 -0.03168 5.73590 50 -0.03195 5.98533 51 -0.03221 6.23477 52 -0.03245 6.48421 53 -0.03269 6.73365 54 -0.03291 6.98309 55 -0.03312 7.23252 56 -0.03333 7.48196 57 -0.03353 7.73139 58 -0.03372 7.98081 59 -0.03391 8.23024 60 -0.03409 8.47966 61 -0.03427 8.72909 62 -0.03444 8.97852 63 -0.03461 9.22796 64 -0.03478 9.47740 65 -0.03494 9.72683 66 -0.03510 9.97625 67 -0.03525 10.22565 68 -0.03539 10.47504 69 -0.03552 10.72443 70 -0.03565 10.97383 71 -0.03577 11.22325 72 -0.03589 11.47268 73 -0.03600 11.72211 74 -0.03610 11.97154 75 -0.03620 12.22097 76 -0.03630 12.47039 77 -0.03639 12.71981 78 -0.03648 12.96922 79 -0.03656 13.21863 80 -0.03663 13.46803 81 -0.03671 13.71743 82 -0.03678 13.96674 83 -0.03684 14.21612 84 -0.03690 14.46517 85 -0.03695 14.71452 86 -0.03699 14.96316 87 -0.03703 15.21113 -------------------------------------------------------------------------- Total number of points: 86 Total number of gradient calculations: 95 Total number of Hessian calculations: 87 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235385 -0.759254 -0.077468 2 6 0 1.235385 0.759254 -0.077468 3 1 0 2.026825 -1.130918 0.626138 4 1 0 1.522751 -1.116723 -1.102734 5 1 0 1.522750 1.116722 -1.102734 6 1 0 2.026825 1.130918 0.626137 7 6 0 -1.250114 -0.668978 -0.246123 8 6 0 -0.085257 -1.406815 0.301546 9 1 0 -2.091036 -1.263779 -0.627456 10 1 0 -0.090346 -2.470216 -0.056402 11 1 0 -0.177685 -1.434310 1.422941 12 6 0 -1.250114 0.668978 -0.246123 13 6 0 -0.085257 1.406815 0.301547 14 1 0 -2.091036 1.263779 -0.627455 15 1 0 -0.090346 2.470216 -0.056401 16 1 0 -0.177685 1.434310 1.422941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518508 0.000000 3 H 1.122307 2.166608 0.000000 4 H 1.123179 2.157090 1.800913 0.000000 5 H 2.157090 1.123179 2.880100 2.233445 0.000000 6 H 2.166608 1.122307 2.261837 2.880100 1.800913 7 C 2.492850 2.871584 3.422361 2.936500 3.407533 8 C 1.518909 2.565074 2.154616 2.154494 3.305440 9 H 3.409122 3.931949 4.306498 3.647872 4.353404 10 H 2.164578 3.491057 2.596534 2.351347 4.069768 11 H 2.168800 3.009937 2.363643 3.061270 3.972188 12 C 2.871584 2.492850 3.839113 3.407534 2.936500 13 C 2.565074 1.518909 3.317581 3.305440 2.154494 14 H 3.931950 3.409122 4.925733 4.353405 3.647871 15 H 3.491058 2.164578 4.232781 4.069769 2.351348 16 H 3.009936 2.168800 3.474932 3.972188 3.061270 6 7 8 9 10 6 H 0.000000 7 C 3.839114 0.000000 8 C 3.317581 1.483657 0.000000 9 H 4.925734 1.098341 2.215097 0.000000 10 H 4.232782 2.150701 1.122040 2.405068 0.000000 11 H 3.474933 2.126408 1.125533 2.809647 1.808088 12 C 3.422361 1.337956 2.442489 2.141988 3.351954 13 C 2.154616 2.442489 2.813631 3.466737 3.893523 14 H 4.306498 2.141988 3.466737 2.527558 4.274527 15 H 2.596534 3.351954 3.893523 4.274527 4.940432 16 H 2.363643 2.891314 3.055824 3.891622 4.176291 11 12 13 14 15 11 H 0.000000 12 C 2.891314 0.000000 13 C 3.055824 1.483657 0.000000 14 H 3.891622 1.098341 2.215097 0.000000 15 H 4.176291 2.150701 1.122040 2.405068 0.000000 16 H 2.868620 2.126408 1.125533 2.809647 1.808088 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768483 4.6647993 2.6133306 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.42144 -1.15782 -1.15350 -0.88313 -0.83610 Alpha occ. eigenvalues -- -0.64910 -0.62438 -0.60059 -0.53205 -0.50180 Alpha occ. eigenvalues -- -0.50072 -0.47877 -0.47295 -0.42308 -0.42023 Alpha occ. eigenvalues -- -0.39661 -0.35164 Alpha virt. eigenvalues -- 0.04862 0.13675 0.14331 0.14439 0.15820 Alpha virt. eigenvalues -- 0.15968 0.16479 0.16617 0.17336 0.17788 Alpha virt. eigenvalues -- 0.18067 0.18472 0.18956 0.19431 0.19504 Alpha virt. eigenvalues -- 0.21304 0.22242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149957 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149957 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.924555 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.922199 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.922199 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.924555 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.167291 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.129435 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.875938 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.917461 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913163 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167291 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.129435 0.000000 0.000000 0.000000 14 H 0.000000 0.875938 0.000000 0.000000 15 H 0.000000 0.000000 0.917461 0.000000 16 H 0.000000 0.000000 0.000000 0.913163 Mulliken atomic charges: 1 1 C -0.149957 2 C -0.149957 3 H 0.075445 4 H 0.077801 5 H 0.077801 6 H 0.075445 7 C -0.167291 8 C -0.129435 9 H 0.124062 10 H 0.082539 11 H 0.086837 12 C -0.167291 13 C -0.129435 14 H 0.124062 15 H 0.082539 16 H 0.086837 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003288 2 C 0.003288 7 C -0.043229 8 C 0.039941 12 C -0.043229 13 C 0.039941 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.023387 2 C -0.023387 3 H 0.011026 4 H 0.014424 5 H 0.014424 6 H 0.011026 7 C -0.129248 8 C -0.015031 9 H 0.097314 10 H 0.024775 11 H 0.020129 12 C -0.129248 13 C -0.015031 14 H 0.097314 15 H 0.024775 16 H 0.020129 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002063 2 C 0.002063 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.031934 8 C 0.029873 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.031934 13 C 0.029873 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2041 Y= 0.0000 Z= 0.1330 Tot= 0.2436 N-N= 1.452139815539D+02 E-N=-2.460016758685D+02 KE=-2.164044770038D+01 Exact polarizability: 43.672 0.000 63.455 4.367 0.000 37.293 Approx polarizability: 26.955 0.000 43.767 2.905 0.000 24.595 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033997 -0.000083558 0.000042162 2 6 -0.000033998 0.000083554 0.000042162 3 1 -0.000045838 0.000012731 -0.000025222 4 1 -0.000013078 0.000017163 0.000078595 5 1 -0.000013075 -0.000017161 0.000078592 6 1 -0.000045836 -0.000012731 -0.000025218 7 6 0.000032324 -0.000112866 0.000086519 8 6 -0.000034688 -0.000141206 0.000001150 9 1 0.000075546 0.000038173 0.000049194 10 1 -0.000003572 0.000265919 0.000058061 11 1 0.000023301 -0.000030105 -0.000290454 12 6 0.000032325 0.000112865 0.000086511 13 6 -0.000034689 0.000141204 0.000001147 14 1 0.000075547 -0.000038174 0.000049193 15 1 -0.000003572 -0.000265915 0.000058059 16 1 0.000023300 0.000030105 -0.000290450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290454 RMS 0.000098184 This type of calculation cannot be archived. FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS. Job cpu time: 0 days 0 hours 3 minutes 23.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 17:25:26 2013.