Entering Link 1 = C:\G09W\l1.exe PID= 3212. 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 07-Feb-2013 ****************************************** %chk=H:\homework\lab\3rd year\Computational\Mod 3\datransitionstateirc.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; ------ TS irc ------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.45597 -0.69157 -0.2521 C -1.45605 0.69136 -0.25207 C 0.3836 1.41423 0.51231 C 1.25501 0.69885 -0.28668 H 1.84303 1.22286 -1.0572 C 1.25515 -0.69862 -0.28664 C 0.38384 -1.41422 0.51228 H 1.84322 -1.22253 -1.0572 H 0.27254 -2.49818 0.37025 H 0.08944 -1.04731 1.50747 H 0.08932 1.0473 1.50752 H 0.27203 2.49817 0.37029 H -1.30076 1.24139 -1.19152 H -2.00095 1.24125 0.52971 H -1.30064 -1.24157 -1.19156 H -2.00073 -1.24156 0.52971 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 -1.455967 -0.691573 -0.252102 2 6 0 -1.456054 0.691363 -0.252073 3 6 0 0.383603 1.414231 0.512306 4 6 0 1.255007 0.698852 -0.286684 5 1 0 1.843029 1.222863 -1.057198 6 6 0 1.255149 -0.698624 -0.286641 7 6 0 0.383845 -1.414218 0.512282 8 1 0 1.843216 -1.222531 -1.057196 9 1 0 0.272535 -2.498182 0.370249 10 1 0 0.089441 -1.047313 1.507466 11 1 0 0.089322 1.047298 1.507518 12 1 0 0.272033 2.498175 0.370290 13 1 0 -1.300756 1.241393 -1.191519 14 1 0 -2.000952 1.241249 0.529714 15 1 0 -1.300636 -1.241573 -1.191559 16 1 0 -2.000728 -1.241556 0.529710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382936 0.000000 3 C 2.898749 2.119234 0.000000 4 C 3.046942 2.711292 1.381846 0.000000 5 H 3.898284 3.437247 2.151718 1.101839 0.000000 6 C 2.711345 3.046946 2.421170 1.397476 2.152086 7 C 2.119293 2.898781 2.828448 2.421226 3.398041 8 H 3.437252 3.898256 3.397988 2.152067 2.445395 9 H 2.576602 3.680829 3.916566 3.408495 4.283717 10 H 2.368737 2.916766 2.671342 2.761632 3.847892 11 H 2.916822 2.368763 1.100767 2.167810 3.111926 12 H 3.680740 2.576469 1.098886 2.153002 2.476321 13 H 2.154751 1.099640 2.402074 2.764960 3.146708 14 H 2.155005 1.100218 2.390884 3.400289 4.158703 15 H 1.099639 2.154769 3.576746 3.333970 3.996765 16 H 1.100216 2.155001 3.569109 3.877047 4.833850 6 7 8 9 10 6 C 0.000000 7 C 1.381856 0.000000 8 H 1.101842 2.151691 0.000000 9 H 2.153008 1.098883 2.476272 0.000000 10 H 2.167783 1.100765 3.111900 1.852515 0.000000 11 H 2.761595 2.671385 3.847861 3.727919 2.094610 12 H 3.408460 3.916565 4.283688 4.996357 3.727867 13 H 3.333935 3.576742 3.996690 4.347274 3.802018 14 H 3.877078 3.569182 4.833852 4.379215 3.250116 15 H 2.765087 2.402156 3.146780 2.548171 3.042168 16 H 3.400286 2.390879 4.158671 2.602358 2.315717 11 12 13 14 15 11 H 0.000000 12 H 1.852489 0.000000 13 H 3.042169 2.548021 0.000000 14 H 2.315807 2.602256 1.858202 0.000000 15 H 3.802095 4.347226 2.482966 3.101230 0.000000 16 H 3.250119 4.379092 3.101230 2.482805 1.858197 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): 4.3764686 3.8582967 2.4541454 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 142.1995736474 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) = 0.111654649361 A.U. after 14 cycles Convg = 0.5644D-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=3.32D-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 -- -1.36476 -1.17079 -1.10552 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58399 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 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 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212134 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.212137 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169135 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165123 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878530 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165123 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169145 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878544 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897617 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890071 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.890067 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897626 13 H 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 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891994 0.000000 0.000000 0.000000 14 H 0.000000 0.895380 0.000000 0.000000 15 H 0.000000 0.000000 0.891991 0.000000 16 H 0.000000 0.000000 0.000000 0.895384 Mulliken atomic charges: 1 1 C -0.212134 2 C -0.212137 3 C -0.169135 4 C -0.165123 5 H 0.121470 6 C -0.165123 7 C -0.169145 8 H 0.121456 9 H 0.102383 10 H 0.109929 11 H 0.109933 12 H 0.102374 13 H 0.108006 14 H 0.104620 15 H 0.108009 16 H 0.104616 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000492 2 C 0.000489 3 C 0.043173 4 C -0.043654 6 C -0.043666 7 C 0.043167 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.129067 2 C -0.129090 3 C -0.032804 4 C -0.168946 5 H 0.101541 6 C -0.168935 7 C -0.032824 8 H 0.101523 9 H 0.067330 10 H 0.044896 11 H 0.044903 12 H 0.067320 13 H 0.052434 14 H 0.064624 15 H 0.052438 16 H 0.064618 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012011 2 C -0.012032 3 C 0.079418 4 C -0.067405 5 H 0.000000 6 C -0.067412 7 C 0.079402 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5459 Y= 0.0000 Z= 0.1267 Tot= 0.5604 N-N= 1.421995736474D+02 E-N=-2.403668335980D+02 KE=-2.140087277803D+01 Exact polarizability: 66.764 -0.001 74.362 -8.393 -0.001 41.026 Approx polarizability: 55.348 0.000 63.270 -7.301 -0.001 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 0.000004342 0.000019688 0.000001084 2 6 0.000002452 -0.000022569 -0.000004529 3 6 -0.000016532 0.000025199 0.000007167 4 6 0.000017877 -0.000016005 0.000008065 5 1 -0.000004761 0.000000109 -0.000003186 6 6 0.000005239 -0.000001823 -0.000012644 7 6 -0.000003519 -0.000001141 0.000003636 8 1 0.000000623 -0.000000134 -0.000000627 9 1 -0.000004383 -0.000002428 -0.000000076 10 1 0.000000081 -0.000000714 0.000000261 11 1 0.000001183 -0.000004329 -0.000003152 12 1 -0.000001271 0.000003403 0.000000238 13 1 -0.000003454 -0.000005460 0.000000278 14 1 0.000002351 -0.000000133 0.000001242 15 1 0.000000486 0.000006955 0.000001636 16 1 -0.000000714 -0.000000619 0.000000606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025199 RMS 0.000007860 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 -1.467121 -0.698469 -0.242081 2 6 0 -1.467208 0.698256 -0.242051 3 6 0 0.340616 1.409621 0.511857 4 6 0 1.230180 0.693901 -0.285004 5 1 0 1.822640 1.225541 -1.046675 6 6 0 1.230321 -0.693677 -0.284962 7 6 0 0.340858 -1.409615 0.511833 8 1 0 1.822827 -1.225212 -1.046675 9 1 0 0.241982 -2.495451 0.371443 10 1 0 0.076982 -1.051460 1.519711 11 1 0 0.076862 1.051445 1.519762 12 1 0 0.241482 2.495439 0.371485 13 1 0 -1.338967 1.238187 -1.192215 14 1 0 -2.038788 1.237920 0.528746 15 1 0 -1.338849 -1.238373 -1.192254 16 1 0 -2.038565 -1.238234 0.528745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396725 0.000000 3 C 2.877565 2.083901 0.000000 4 C 3.035781 2.697733 1.392324 0.000000 5 H 3.895089 3.427616 2.158542 1.101723 0.000000 6 C 2.697787 3.035784 2.418751 1.387578 2.148126 7 C 2.083964 2.877598 2.819236 2.418806 3.401275 8 H 3.427622 3.895059 3.401223 2.148108 2.450753 9 H 2.554719 3.673891 3.908840 3.402855 4.284311 10 H 2.369128 2.924011 2.672488 2.762815 3.849467 11 H 2.924068 2.369152 1.101694 2.171442 3.108802 12 H 3.673805 2.554587 1.099333 2.157323 2.474647 13 H 2.160976 1.100355 2.398801 2.778452 3.164981 14 H 2.161153 1.100940 2.385651 3.412374 4.170460 15 H 1.100354 2.160994 3.568819 3.340164 4.010871 16 H 1.100938 2.161150 3.559764 3.883300 4.843659 6 7 8 9 10 6 C 0.000000 7 C 1.392333 0.000000 8 H 1.101726 2.158514 0.000000 9 H 2.157329 1.099329 2.474598 0.000000 10 H 2.171415 1.101691 3.108778 1.852256 0.000000 11 H 2.762778 2.672533 3.849436 3.731805 2.102905 12 H 3.402821 3.908839 4.284282 4.990890 3.731753 13 H 3.340127 3.568816 4.010793 4.345627 3.821248 14 H 3.883331 3.559838 4.843660 4.377753 3.271049 15 H 2.778580 2.398885 3.165053 2.554294 3.065007 16 H 3.412370 2.385647 4.170427 2.608875 2.343595 11 12 13 14 15 11 H 0.000000 12 H 1.852231 0.000000 13 H 3.065006 2.554145 0.000000 14 H 2.343685 2.608777 1.857809 0.000000 15 H 3.821326 4.345582 2.476561 3.095769 0.000000 16 H 3.271050 4.377631 3.095771 2.476154 1.857804 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): 4.3905652 3.8934240 2.4705203 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 142.2997211558 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) = 0.110498806223 A.U. after 13 cycles Convg = 0.3287D-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=9.68D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.66D-04 Max=2.03D-03 LinEq1: Iter= 5 NonCon= 51 RMS=2.10D-05 Max=9.38D-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=2.69D-08 Max=1.96D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-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 0.012851528 -0.006941649 0.005232530 2 6 0.012849533 0.006940668 0.005227674 3 6 -0.014340468 -0.003625287 -0.003116392 4 6 0.001732797 -0.004145643 -0.002150258 5 1 0.000462081 0.000172375 0.000549165 6 6 0.001719424 0.004128466 -0.002171061 7 6 -0.014326772 0.003646635 -0.003119608 8 1 0.000467435 -0.000172300 0.000551611 9 1 -0.000209850 0.000192052 -0.000145081 10 1 0.001107658 -0.000433469 0.000294094 11 1 0.001108652 0.000428707 0.000290546 12 1 -0.000206565 -0.000191050 -0.000144712 13 1 -0.000875784 -0.000390052 -0.000122572 14 1 -0.000732268 -0.000391669 -0.000527175 15 1 -0.000872021 0.000391430 -0.000121155 16 1 -0.000735379 0.000390785 -0.000527608 ------------------------------------------------------------------- Cartesian Forces: Max 0.014340468 RMS 0.004554659 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 = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 0.24948 # 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 -1.452092 -0.706098 -0.235921 2 6 0 -1.452183 0.705886 -0.235897 3 6 0 0.324076 1.405452 0.507868 4 6 0 1.232094 0.689089 -0.287423 5 1 0 1.829643 1.228353 -1.039323 6 6 0 1.232226 -0.688877 -0.287403 7 6 0 0.324326 -1.405432 0.507845 8 1 0 1.829879 -1.228030 -1.039304 9 1 0 0.239309 -2.493231 0.369422 10 1 0 0.091476 -1.056363 1.527107 11 1 0 0.091348 1.056318 1.527136 12 1 0 0.238846 2.493239 0.369475 13 1 0 -1.350815 1.234237 -1.196329 14 1 0 -2.050592 1.233910 0.523240 15 1 0 -1.350652 -1.234419 -1.196359 16 1 0 -2.050394 -1.234230 0.523225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411984 0.000000 3 C 2.857733 2.048823 0.000000 4 C 3.025566 2.684824 1.403623 0.000000 5 H 3.893243 3.418895 2.166079 1.101465 0.000000 6 C 2.684867 3.025569 2.417314 1.377966 2.144309 7 C 2.048882 2.857761 2.810884 2.417336 3.405368 8 H 3.418943 3.893254 3.405350 2.144299 2.456383 9 H 2.533993 3.669046 3.902061 3.397679 4.285313 10 H 2.369294 2.931994 2.674599 2.764078 3.850677 11 H 2.932011 2.369299 1.102254 2.174576 3.104509 12 H 3.668996 2.533907 1.099862 2.161715 2.472910 13 H 2.167382 1.100845 2.395592 2.791901 3.184336 14 H 2.167524 1.101450 2.380906 3.424913 4.183044 15 H 1.100842 2.167389 3.560621 3.346135 4.025442 16 H 1.101449 2.167526 3.550530 3.889862 4.853922 6 7 8 9 10 6 C 0.000000 7 C 1.403622 0.000000 8 H 1.101467 2.166064 0.000000 9 H 2.161711 1.099861 2.472884 0.000000 10 H 2.174581 1.102253 3.104510 1.851129 0.000000 11 H 2.764030 2.674593 3.850630 3.736508 2.112682 12 H 3.397669 3.902062 4.285311 4.986469 3.736509 13 H 3.346135 3.560641 4.025448 4.344432 3.839812 14 H 3.889878 3.550577 4.853942 4.377086 3.292652 15 H 2.791967 2.395644 3.184413 2.562080 3.086859 16 H 3.424927 2.380933 4.183068 2.617533 2.372134 11 12 13 14 15 11 H 0.000000 12 H 1.851128 0.000000 13 H 3.086867 2.562000 0.000000 14 H 2.372184 2.617457 1.856503 0.000000 15 H 3.839826 4.344395 2.468656 3.088621 0.000000 16 H 3.292644 4.377017 3.088625 2.468139 1.856504 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): 4.4023528 3.9268120 2.4853288 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 142.3861667818 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) = 0.106940896557 A.U. after 13 cycles Convg = 0.3369D-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=4.25D-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 0.025960688 -0.012819754 0.010729475 2 6 0.025957669 0.012823244 0.010727231 3 6 -0.028399705 -0.007528638 -0.007054781 4 6 0.002904184 -0.007072537 -0.003962928 5 1 0.001022314 0.000400571 0.001146332 6 6 0.002900924 0.007068680 -0.003972616 7 6 -0.028397755 0.007529188 -0.007052997 8 1 0.001023221 -0.000400533 0.001146710 9 1 -0.000420325 0.000379387 -0.000312092 10 1 0.002071417 -0.000779896 0.000744338 11 1 0.002070279 0.000779974 0.000743942 12 1 -0.000418752 -0.000379044 -0.000311561 13 1 -0.001628275 -0.000689339 -0.000359085 14 1 -0.001509252 -0.000708746 -0.000926068 15 1 -0.001626958 0.000688923 -0.000359224 16 1 -0.001509675 0.000708518 -0.000926677 ------------------------------------------------------------------- Cartesian Forces: Max 0.028399705 RMS 0.009027133 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.49889 # 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 -1.436809 -0.713418 -0.229569 2 6 0 -1.436902 0.713207 -0.229546 3 6 0 0.307459 1.401068 0.503553 4 6 0 1.233719 0.685042 -0.289716 5 1 0 1.837143 1.231386 -1.031278 6 6 0 1.233850 -0.684832 -0.289700 7 6 0 0.307710 -1.401049 0.503531 8 1 0 1.837385 -1.231063 -1.031258 9 1 0 0.236273 -2.490765 0.367152 10 1 0 0.105272 -1.061319 1.533243 11 1 0 0.105137 1.061276 1.533269 12 1 0 0.235818 2.490775 0.367208 13 1 0 -1.361657 1.229836 -1.199562 14 1 0 -2.061465 1.229408 0.517629 15 1 0 -1.361488 -1.230018 -1.199591 16 1 0 -2.061269 -1.229731 0.517613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426626 0.000000 3 C 2.837426 2.013301 0.000000 4 C 3.015133 2.671446 1.414187 0.000000 5 H 3.891499 3.410374 2.173576 1.101149 0.000000 6 C 2.671489 3.015136 2.416283 1.369873 2.141446 7 C 2.013360 2.837455 2.802116 2.416300 3.409475 8 H 3.410426 3.891514 3.409462 2.141438 2.462449 9 H 2.512815 3.663468 3.894872 3.392951 4.286350 10 H 2.367816 2.938481 2.676656 2.765203 3.851317 11 H 2.938492 2.367815 1.103044 2.176814 3.099304 12 H 3.663424 2.512738 1.100538 2.165185 2.471046 13 H 2.173193 1.101589 2.390789 2.803676 3.203225 14 H 2.173263 1.102186 2.375177 3.436041 4.195028 15 H 1.101586 2.173201 3.550873 3.351183 4.039565 16 H 1.102184 2.173267 3.540081 3.895520 4.863515 6 7 8 9 10 6 C 0.000000 7 C 1.414185 0.000000 8 H 1.101150 2.173564 0.000000 9 H 2.165181 1.100538 2.471024 0.000000 10 H 2.176822 1.103043 3.099305 1.849390 0.000000 11 H 2.765158 2.676647 3.851273 3.740858 2.122595 12 H 3.392945 3.894874 4.286351 4.981540 3.740863 13 H 3.351187 3.550897 4.039581 4.341755 3.856098 14 H 3.895535 3.540126 4.863538 4.375149 3.312650 15 H 2.803731 2.390836 3.203299 2.568463 3.106159 16 H 3.436056 2.375207 4.195057 2.625175 2.398701 11 12 13 14 15 11 H 0.000000 12 H 1.849389 0.000000 13 H 3.106165 2.568398 0.000000 14 H 2.398740 2.625106 1.854313 0.000000 15 H 3.856105 4.341722 2.459854 3.080193 0.000000 16 H 3.312640 4.375088 3.080197 2.459139 1.854314 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): 4.4153555 3.9621295 2.5004949 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 142.4901722578 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) = 0.101289697562 A.U. after 13 cycles Convg = 0.2372D-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=3.54D-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=1.69D-08 Max=9.41D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=1.05D-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 0.036697049 -0.016804027 0.015394449 2 6 0.036693536 0.016809454 0.015393764 3 6 -0.039563794 -0.010925157 -0.010749682 4 6 0.003319118 -0.008224159 -0.005142954 5 1 0.001514139 0.000612926 0.001706043 6 6 0.003316308 0.008221798 -0.005150221 7 6 -0.039562580 0.010921804 -0.010747873 8 1 0.001514663 -0.000612841 0.001705945 9 1 -0.000666495 0.000549504 -0.000485426 10 1 0.002667811 -0.001035400 0.000907307 11 1 0.002666560 0.001035969 0.000906792 12 1 -0.000665066 -0.000549151 -0.000485042 13 1 -0.002027210 -0.000987606 -0.000412613 14 1 -0.001938609 -0.001015473 -0.001213903 15 1 -0.002026408 0.000987306 -0.000412494 16 1 -0.001939022 0.001015052 -0.001214092 ------------------------------------------------------------------- Cartesian Forces: Max 0.039563794 RMS 0.012580229 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.74830 # 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 -1.421212 -0.720251 -0.222985 2 6 0 -1.421306 0.720043 -0.222962 3 6 0 0.290784 1.396402 0.498803 4 6 0 1.234976 0.681791 -0.291810 5 1 0 1.844990 1.234649 -1.022550 6 6 0 1.235106 -0.681582 -0.291798 7 6 0 0.291035 -1.396385 0.498782 8 1 0 1.845234 -1.234325 -1.022531 9 1 0 0.232630 -2.487997 0.364543 10 1 0 0.117930 -1.066161 1.537983 11 1 0 0.117789 1.066121 1.538006 12 1 0 0.232182 2.488009 0.364601 13 1 0 -1.371122 1.225020 -1.201801 14 1 0 -2.070979 1.224489 0.512138 15 1 0 -1.370950 -1.225204 -1.201830 16 1 0 -2.070785 -1.224813 0.512120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440294 0.000000 3 C 2.816403 1.977285 0.000000 4 C 3.004296 2.657449 1.423811 0.000000 5 H 3.889603 3.401889 2.180880 1.100795 0.000000 6 C 2.657491 3.004300 2.415536 1.363374 2.139602 7 C 1.977345 2.816432 2.792787 2.415549 3.413439 8 H 3.401942 3.889620 3.413429 2.139596 2.468974 9 H 2.491046 3.656800 3.887154 3.388666 4.287403 10 H 2.364237 2.942906 2.678431 2.766094 3.851337 11 H 2.942913 2.364232 1.104063 2.178083 3.093230 12 H 3.656761 2.490975 1.101386 2.167694 2.469059 13 H 2.178226 1.102563 2.383979 2.813348 3.221119 14 H 2.178214 1.103138 2.368049 3.445315 4.205971 15 H 1.102561 2.178233 3.539255 3.354939 4.052812 16 H 1.103136 2.178219 3.528166 3.899937 4.872111 6 7 8 9 10 6 C 0.000000 7 C 1.423808 0.000000 8 H 1.100796 2.180869 0.000000 9 H 2.167690 1.101385 2.469040 0.000000 10 H 2.178091 1.104062 3.093233 1.847088 0.000000 11 H 2.766053 2.678421 3.851295 3.744591 2.132283 12 H 3.388662 3.887157 4.287406 4.976007 3.744597 13 H 3.354946 3.539281 4.052834 4.337275 3.869522 14 H 3.899951 3.528210 4.872135 4.371607 3.330279 15 H 2.813399 2.384025 3.221191 2.572866 3.122280 16 H 3.445331 2.368081 4.206002 2.631185 2.422403 11 12 13 14 15 11 H 0.000000 12 H 1.847087 0.000000 13 H 3.122283 2.572808 0.000000 14 H 2.422435 2.631122 1.851320 0.000000 15 H 3.869524 4.337244 2.450223 3.070622 0.000000 16 H 3.330267 4.371553 3.070625 2.449302 1.851322 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): 4.4302185 4.0000980 2.5163555 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 142.6178129697 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) = 0.940855079343E-01 A.U. after 11 cycles Convg = 0.8933D-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=8.19D-07 LinEq1: Iter= 8 NonCon= 3 RMS=1.51D-08 Max=7.37D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.67D-09 Max=9.07D-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 0.044802218 -0.018721614 0.019078210 2 6 0.044798650 0.018728476 0.019078086 3 6 -0.047504993 -0.013798853 -0.014129006 4 6 0.002966257 -0.007909313 -0.005619458 5 1 0.001882958 0.000789057 0.002192132 6 6 0.002963820 0.007907486 -0.005625417 7 6 -0.047504170 0.013793408 -0.014127029 8 1 0.001883268 -0.000788848 0.002191899 9 1 -0.000953685 0.000717298 -0.000665382 10 1 0.002876728 -0.001175073 0.000814686 11 1 0.002875401 0.001175744 0.000814175 12 1 -0.000952332 -0.000717068 -0.000665089 13 1 -0.002068242 -0.001245982 -0.000300987 14 1 -0.001998892 -0.001277972 -0.001367911 15 1 -0.002067724 0.001245693 -0.000300903 16 1 -0.001999262 0.001277561 -0.001368006 ------------------------------------------------------------------- Cartesian Forces: Max 0.047504993 RMS 0.015146262 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.99771 # 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 -1.405330 -0.726550 -0.216181 2 6 0 -1.405425 0.726344 -0.216158 3 6 0 0.274099 1.391459 0.493603 4 6 0 1.235849 0.679252 -0.293690 5 1 0 1.853025 1.238106 -1.013191 6 6 0 1.235978 -0.679043 -0.293679 7 6 0 0.274350 -1.391444 0.493583 8 1 0 1.853269 -1.237781 -1.013173 9 1 0 0.228276 -2.484923 0.361561 10 1 0 0.129162 -1.070758 1.541288 11 1 0 0.129016 1.070721 1.541309 12 1 0 0.227833 2.484936 0.361620 13 1 0 -1.378965 1.219877 -1.203016 14 1 0 -2.078872 1.219248 0.506946 15 1 0 -1.378791 -1.220062 -1.203045 16 1 0 -2.078679 -1.219574 0.506928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452893 0.000000 3 C 2.794680 1.940861 0.000000 4 C 2.993010 2.642831 1.432491 0.000000 5 H 3.887412 3.393325 2.187910 1.100411 0.000000 6 C 2.642872 2.993014 2.414954 1.358295 2.138669 7 C 1.940921 2.794710 2.782902 2.414965 3.417179 8 H 3.393379 3.887429 3.417171 2.138663 2.475887 9 H 2.468670 3.648969 3.878900 3.384754 4.288437 10 H 2.358357 2.945022 2.679769 2.766665 3.850703 11 H 2.945025 2.358347 1.105265 2.178428 3.086372 12 H 3.648933 2.468604 1.102385 2.169336 2.466969 13 H 2.182456 1.103705 2.374991 2.820709 3.237610 14 H 2.182361 1.104248 2.359303 3.452533 4.215564 15 H 1.103702 2.182464 3.525720 3.357180 4.064882 16 H 1.104246 2.182366 3.514717 3.902900 4.879472 6 7 8 9 10 6 C 0.000000 7 C 1.432489 0.000000 8 H 1.100412 2.187901 0.000000 9 H 2.169332 1.102383 2.466953 0.000000 10 H 2.178437 1.105263 3.086375 1.844299 0.000000 11 H 2.766626 2.679759 3.850663 3.747567 2.141479 12 H 3.384750 3.878904 4.288440 4.969858 3.747574 13 H 3.357189 3.525747 4.064905 4.330897 3.879776 14 H 3.902914 3.514761 4.879496 4.366343 3.345057 15 H 2.820756 2.375036 3.237680 2.574982 3.134897 16 H 3.452550 2.359336 4.215597 2.635201 2.442665 11 12 13 14 15 11 H 0.000000 12 H 1.844298 0.000000 13 H 3.134897 2.574930 0.000000 14 H 2.442691 2.635142 1.847659 0.000000 15 H 3.879774 4.330868 2.439938 3.060132 0.000000 16 H 3.345043 4.366292 3.060136 2.438821 1.847661 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): 4.4471707 4.0409463 2.5330284 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 142.7713379336 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) = 0.857934366748E-01 A.U. after 11 cycles Convg = 0.6732D-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=1.45D-09 Max=7.78D-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 0.050810221 -0.019187642 0.021945591 2 6 0.050806669 0.019195534 0.021945753 3 6 -0.052954381 -0.016190769 -0.017168537 4 6 0.002129497 -0.006875157 -0.005606802 5 1 0.002132828 0.000927839 0.002601371 6 6 0.002127451 0.006873578 -0.005611870 7 6 -0.052953985 0.016183988 -0.017166416 8 1 0.002133022 -0.000927543 0.002601073 9 1 -0.001259169 0.000872969 -0.000843681 10 1 0.002796311 -0.001218329 0.000572623 11 1 0.002794952 0.001218987 0.000572134 12 1 -0.001257889 -0.000872853 -0.000843458 13 1 -0.001855329 -0.001448933 -0.000097569 14 1 -0.001797418 -0.001480431 -0.001401321 15 1 -0.001855002 0.001448687 -0.000097517 16 1 -0.001797778 0.001480075 -0.001401375 ------------------------------------------------------------------- Cartesian Forces: Max 0.052954381 RMS 0.016972253 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.24712 # 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 -1.389215 -0.732314 -0.209181 2 6 0 -1.389311 0.732111 -0.209159 3 6 0 0.257454 1.386267 0.487975 4 6 0 1.236348 0.677301 -0.295355 5 1 0 1.861100 1.241712 -1.003267 6 6 0 1.236476 -0.677092 -0.295346 7 6 0 0.257706 -1.386254 0.487955 8 1 0 1.861344 -1.241386 -1.003250 9 1 0 0.223192 -2.481565 0.358203 10 1 0 0.138811 -1.075023 1.543218 11 1 0 0.138660 1.074988 1.543237 12 1 0 0.222754 2.481578 0.358263 13 1 0 -1.385081 1.214501 -1.203257 14 1 0 -2.085024 1.213792 0.502201 15 1 0 -1.384906 -1.214687 -1.203285 16 1 0 -2.084833 -1.214120 0.502183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464425 0.000000 3 C 2.772352 1.904141 0.000000 4 C 2.981278 2.627645 1.440302 0.000000 5 H 3.884829 3.384593 2.194625 1.100006 0.000000 6 C 2.627685 2.981282 2.414442 1.354393 2.138485 7 C 1.904202 2.772382 2.772522 2.414451 3.420646 8 H 3.384647 3.884847 3.420640 2.138480 2.483098 9 H 2.445743 3.640025 3.870160 3.381132 4.289421 10 H 2.350152 2.944777 2.680590 2.766871 3.849431 11 H 2.944777 2.350139 1.106610 2.177956 3.078844 12 H 3.639992 2.445681 1.103511 2.170255 2.464794 13 H 2.185931 1.104966 2.363830 2.825731 3.252449 14 H 2.185760 1.105471 2.348862 3.457662 4.223636 15 H 1.104963 2.185939 3.510366 3.357815 4.075592 16 H 1.105468 2.185766 3.499789 3.904328 4.885475 6 7 8 9 10 6 C 0.000000 7 C 1.440300 0.000000 8 H 1.100007 2.194616 0.000000 9 H 2.170252 1.103509 2.464780 0.000000 10 H 2.177965 1.106608 3.078847 1.841125 0.000000 11 H 2.766834 2.680579 3.849393 3.749736 2.150010 12 H 3.381130 3.870164 4.289424 4.963143 3.749743 13 H 3.357825 3.510395 4.075618 4.322685 3.886810 14 H 3.904342 3.499833 4.885500 4.359388 3.356759 15 H 2.825775 2.363874 3.252517 2.574724 3.143962 16 H 3.457679 2.348897 4.223670 2.637068 2.459206 11 12 13 14 15 11 H 0.000000 12 H 1.841123 0.000000 13 H 3.143960 2.574676 0.000000 14 H 2.459227 2.637013 1.843504 0.000000 15 H 3.886804 4.322658 2.429188 3.048993 0.000000 16 H 3.356743 4.359341 3.048996 2.427912 1.843507 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): 4.4662519 4.0846833 2.5505361 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 142.9509164903 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) = 0.767369750877E-01 A.U. after 11 cycles Convg = 0.3106D-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 0.055247142 -0.018822822 0.024170579 2 6 0.055243506 0.018831395 0.024170820 3 6 -0.056639575 -0.018131806 -0.019839645 4 6 0.001074413 -0.005666174 -0.005321860 5 1 0.002285077 0.001033457 0.002942702 6 6 0.001072717 0.005664701 -0.005326263 7 6 -0.056639754 0.018124207 -0.019837484 8 1 0.002285206 -0.001033104 0.002942375 9 1 -0.001557896 0.001007927 -0.001012282 10 1 0.002534431 -0.001195687 0.000266371 11 1 0.002533079 0.001196282 0.000265918 12 1 -0.001556691 -0.001007911 -0.001012113 13 1 -0.001496714 -0.001598782 0.000138828 14 1 -0.001444034 -0.001624095 -0.001343386 15 1 -0.001496515 0.001598598 0.000138863 16 1 -0.001444392 0.001623814 -0.001343423 ------------------------------------------------------------------- Cartesian Forces: Max 0.056639754 RMS 0.018281646 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.49653 # 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 -1.372922 -0.737580 -0.202018 2 6 0 -1.373020 0.737379 -0.201995 3 6 0 0.240889 1.380870 0.481957 4 6 0 1.236502 0.675810 -0.296820 5 1 0 1.869103 1.245426 -0.992842 6 6 0 1.236631 -0.675602 -0.296812 7 6 0 0.241140 -1.380860 0.481937 8 1 0 1.869348 -1.245099 -0.992826 9 1 0 0.217418 -2.477968 0.354485 10 1 0 0.146844 -1.078916 1.543899 11 1 0 0.146689 1.078883 1.543917 12 1 0 0.216983 2.477981 0.354545 13 1 0 -1.389499 1.208973 -1.202627 14 1 0 -2.089450 1.208219 0.497997 15 1 0 -1.389323 -1.209160 -1.202655 16 1 0 -2.089259 -1.208547 0.497979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474960 0.000000 3 C 2.749553 1.867236 0.000000 4 C 2.969134 2.611970 1.447359 0.000000 5 H 3.881809 3.375635 2.201012 1.099587 0.000000 6 C 2.612010 2.969138 2.413931 1.351413 2.138885 7 C 1.867298 2.749584 2.761730 2.413939 3.423830 8 H 3.375688 3.881827 3.423825 2.138880 2.490524 9 H 2.422360 3.630100 3.861015 3.377729 4.290340 10 H 2.339749 2.942289 2.680880 2.766707 3.847570 11 H 2.942286 2.339732 1.108075 2.176804 3.070764 12 H 3.630069 2.422301 1.104744 2.170603 2.462549 13 H 2.188736 1.106317 2.350645 2.828538 3.265551 14 H 2.188507 1.106775 2.336781 3.460802 4.230145 15 H 1.106314 2.188744 3.493388 3.356875 4.084893 16 H 1.106772 2.188514 3.483523 3.904254 4.890108 6 7 8 9 10 6 C 0.000000 7 C 1.447356 0.000000 8 H 1.099588 2.201004 0.000000 9 H 2.170600 1.104742 2.462537 0.000000 10 H 2.176813 1.108072 3.070767 1.837670 0.000000 11 H 2.766672 2.680868 3.847533 3.751126 2.157799 12 H 3.377727 3.861019 4.290343 4.955950 3.751134 13 H 3.356886 3.493419 4.084920 4.312809 3.890783 14 H 3.904268 3.483566 4.890133 4.350886 3.365399 15 H 2.828581 2.350690 3.265618 2.572193 3.149656 16 H 3.460819 2.336817 4.230178 2.636813 2.472026 11 12 13 14 15 11 H 0.000000 12 H 1.837667 0.000000 13 H 3.149650 2.572149 0.000000 14 H 2.472042 2.636761 1.839036 0.000000 15 H 3.890775 4.312784 2.418133 3.037451 0.000000 16 H 3.365381 4.350841 3.037454 2.416765 1.839040 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): 4.4873573 4.1311622 2.5688287 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 143.1551596027 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) = 0.671403697909E-01 A.U. after 11 cycles Convg = 0.4381D-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 0.058426530 -0.018019628 0.025853756 2 6 0.058422561 0.018028542 0.025853872 3 6 -0.059004570 -0.019632905 -0.022104976 4 6 -0.000029282 -0.004545131 -0.004905233 5 1 0.002361518 0.001111223 0.003225980 6 6 -0.000030711 0.004543696 -0.004909114 7 6 -0.059005579 0.019624916 -0.022102944 8 1 0.002361608 -0.001110836 0.003225643 9 1 -0.001830807 0.001117382 -0.001165892 10 1 0.002174815 -0.001134223 -0.000050687 11 1 0.002173504 0.001134732 -0.000051093 12 1 -0.001829676 -0.001117447 -0.001165765 13 1 -0.001074749 -0.001704482 0.000371839 14 1 -0.001020090 -0.001717277 -0.001223611 15 1 -0.001074630 0.001704363 0.000371869 16 1 -0.001020442 0.001717076 -0.001223642 ------------------------------------------------------------------- Cartesian Forces: Max 0.059005579 RMS 0.019198310 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 1.74594 # 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 -1.356505 -0.742398 -0.194721 2 6 0 -1.356603 0.742200 -0.194698 3 6 0 0.224432 1.375314 0.475595 4 6 0 1.236349 0.674668 -0.298107 5 1 0 1.876966 1.249221 -0.981953 6 6 0 1.236477 -0.674461 -0.298099 7 6 0 0.224683 -1.375306 0.475576 8 1 0 1.877211 -1.248892 -0.981938 9 1 0 0.211020 -2.474182 0.350430 10 1 0 0.153330 -1.082446 1.543489 11 1 0 0.153170 1.082414 1.543505 12 1 0 0.210589 2.474195 0.350490 13 1 0 -1.392343 1.203344 -1.201251 14 1 0 -2.092254 1.202594 0.494379 15 1 0 -1.392167 -1.203530 -1.201279 16 1 0 -2.092065 -1.202922 0.494361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484597 0.000000 3 C 2.726424 1.830246 0.000000 4 C 2.956629 2.595892 1.453786 0.000000 5 H 3.878352 3.366424 2.207082 1.099157 0.000000 6 C 2.595931 2.956634 2.413382 1.349129 2.139727 7 C 1.830308 2.726456 2.750620 2.413389 3.426743 8 H 3.366477 3.878370 3.426739 2.139723 2.498113 9 H 2.398625 3.619354 3.851554 3.374487 4.291194 10 H 2.327360 2.937775 2.680678 2.766198 3.845185 11 H 2.937769 2.327340 1.109640 2.175102 3.062227 12 H 3.619324 2.398569 1.106066 2.170520 2.460240 13 H 2.190958 1.107736 2.335669 2.829344 3.276977 14 H 2.190703 1.108139 2.323192 3.462129 4.235143 15 H 1.107733 2.190966 3.475016 3.354467 4.092838 16 H 1.108137 2.190709 3.466095 3.902780 4.893436 6 7 8 9 10 6 C 0.000000 7 C 1.453783 0.000000 8 H 1.099158 2.207075 0.000000 9 H 2.170518 1.106064 2.460230 0.000000 10 H 2.175111 1.109637 3.062230 1.834026 0.000000 11 H 2.766165 2.680667 3.845149 3.751820 2.164860 12 H 3.374485 3.851559 4.291198 4.948378 3.751829 13 H 3.354479 3.475047 4.092865 4.301474 3.891983 14 H 3.902795 3.466138 4.893460 4.341022 3.371154 15 H 2.829385 2.335713 3.277042 2.567599 3.152296 16 H 3.462147 2.323229 4.235178 2.634581 2.481326 11 12 13 14 15 11 H 0.000000 12 H 1.834022 0.000000 13 H 3.152288 2.567558 0.000000 14 H 2.481338 2.634533 1.834404 0.000000 15 H 3.891972 4.301451 2.406874 3.025692 0.000000 16 H 3.371134 4.340980 3.025695 2.405516 1.834408 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): 4.5103091 4.1801596 2.5878167 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 143.3819094520 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) = 0.571828104044E-01 A.U. after 11 cycles Convg = 0.3118D-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 0.060446323 -0.016965746 0.027017680 2 6 0.060441659 0.016974628 0.027017455 3 6 -0.060220186 -0.020672911 -0.023907015 4 6 -0.001086447 -0.003598055 -0.004433614 5 1 0.002379759 0.001165733 0.003458327 6 6 -0.001087702 0.003596628 -0.004437064 7 6 -0.060222388 0.020664946 -0.023905335 8 1 0.002379823 -0.001165332 0.003457993 9 1 -0.002065220 0.001197984 -0.001301576 10 1 0.001775015 -0.001054003 -0.000347946 11 1 0.001773772 0.001054424 -0.000348294 12 1 -0.002064158 -0.001198106 -0.001301482 13 1 -0.000644951 -0.001775024 0.000580836 14 1 -0.000580047 -0.001768915 -0.001065406 15 1 -0.000644875 0.001774963 0.000580875 16 1 -0.000580378 0.001768787 -0.001065435 ------------------------------------------------------------------- Cartesian Forces: Max 0.060446323 RMS 0.019758731 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 1.99537 # 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 -1.340005 -0.746817 -0.187317 2 6 0 -1.340105 0.746621 -0.187294 3 6 0 0.208104 1.369644 0.468935 4 6 0 1.235924 0.673785 -0.299237 5 1 0 1.884667 1.253089 -0.970596 6 6 0 1.236051 -0.673578 -0.299230 7 6 0 0.208354 -1.369637 0.468917 8 1 0 1.884913 -1.252759 -0.970582 9 1 0 0.204060 -2.470253 0.346045 10 1 0 0.158397 -1.085651 1.542145 11 1 0 0.158233 1.085621 1.542160 12 1 0 0.203633 2.470266 0.346106 13 1 0 -1.393783 1.197627 -1.199254 14 1 0 -2.093589 1.196950 0.491355 15 1 0 -1.393607 -1.197814 -1.199281 16 1 0 -2.093401 -1.197279 0.491337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493438 0.000000 3 C 2.703093 1.793249 0.000000 4 C 2.943814 2.579488 1.459699 0.000000 5 H 3.874488 3.356967 2.212848 1.098719 0.000000 6 C 2.579526 2.943820 2.412780 1.347362 2.140906 7 C 1.793310 2.703125 2.739281 2.412785 3.429419 8 H 3.357019 3.874506 3.429416 2.140902 2.505848 9 H 2.374625 3.607932 3.841865 3.371365 4.291999 10 H 2.313235 2.931499 2.680060 2.765387 3.842341 11 H 2.931491 2.313212 1.111292 2.172963 3.053287 12 H 3.607905 2.374572 1.107464 2.170123 2.457865 13 H 2.192663 1.109211 2.319156 2.828392 3.286883 14 H 2.192422 1.109549 2.308271 3.461848 4.238747 15 H 1.109208 2.192672 3.455468 3.350730 4.099549 16 H 1.109546 2.192429 3.447683 3.900037 4.895567 6 7 8 9 10 6 C 0.000000 7 C 1.459696 0.000000 8 H 1.098720 2.212842 0.000000 9 H 2.170122 1.107461 2.457858 0.000000 10 H 2.172972 1.111289 3.053290 1.830263 0.000000 11 H 2.765356 2.680048 3.842307 3.751937 2.171272 12 H 3.371364 3.841869 4.292002 4.940519 3.751946 13 H 3.350743 3.455500 4.099577 4.288869 3.890744 14 H 3.900052 3.447726 4.895591 4.329975 3.374295 15 H 2.828431 2.319200 3.286947 2.561186 3.152256 16 H 3.461866 2.308308 4.238782 2.630571 2.487419 11 12 13 14 15 11 H 0.000000 12 H 1.830259 0.000000 13 H 3.152246 2.561148 0.000000 14 H 2.487426 2.630524 1.829723 0.000000 15 H 3.890731 4.288846 2.395441 3.013821 0.000000 16 H 3.374273 4.329935 3.013825 2.394229 1.829728 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): 4.5349148 4.2314370 2.6073970 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 143.6288773047 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) = 0.470401205285E-01 A.U. after 11 cycles Convg = 0.2610D-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 0.061230480 -0.015710468 0.027620643 2 6 0.061224696 0.015718901 0.027619852 3 6 -0.060251361 -0.021192678 -0.025161334 4 6 -0.002044135 -0.002827990 -0.003944084 5 1 0.002352676 0.001199860 0.003643252 6 6 -0.002045320 0.002826566 -0.003947169 7 6 -0.060255171 0.021185176 -0.025160264 8 1 0.002352720 -0.001199460 0.003642933 9 1 -0.002252675 0.001245988 -0.001417841 10 1 0.001372538 -0.000968719 -0.000607914 11 1 0.001371388 0.000969056 -0.000608191 12 1 -0.002251675 -0.001246142 -0.001417771 13 1 -0.000242578 -0.001816585 0.000753991 14 1 -0.000159390 -0.001785630 -0.000885065 15 1 -0.000242512 0.001816566 0.000754053 16 1 -0.000159680 0.001785559 -0.000885093 ------------------------------------------------------------------- Cartesian Forces: Max 0.061230480 RMS 0.019936230 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.24481 # 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 -1.323456 -0.750875 -0.179823 2 6 0 -1.323558 0.750682 -0.179801 3 6 0 0.191920 1.363902 0.462012 4 6 0 1.235255 0.673091 -0.300234 5 1 0 1.892233 1.257042 -0.958709 6 6 0 1.235382 -0.672884 -0.300229 7 6 0 0.192169 -1.363898 0.461994 8 1 0 1.892479 -1.256711 -0.958696 9 1 0 0.196574 -2.466220 0.341314 10 1 0 0.162202 -1.088598 1.540007 11 1 0 0.162035 1.088568 1.540021 12 1 0 0.196150 2.466232 0.341375 13 1 0 -1.394001 1.191805 -1.196742 14 1 0 -2.093615 1.191287 0.488914 15 1 0 -1.393824 -1.191992 -1.196770 16 1 0 -2.093428 -1.191616 0.488896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501557 0.000000 3 C 2.679664 1.756314 0.000000 4 C 2.930730 2.562820 1.465191 0.000000 5 H 3.870278 3.347299 2.218317 1.098275 0.000000 6 C 2.562856 2.930736 2.412120 1.345976 2.142350 7 C 1.756373 2.679697 2.727800 2.412124 3.431900 8 H 3.347349 3.870296 3.431898 2.142347 2.513752 9 H 2.350422 3.595945 3.832026 3.368340 4.292784 10 H 2.297619 2.923725 2.679125 2.764322 3.839090 11 H 2.923714 2.297595 1.113017 2.170475 3.043948 12 H 3.595918 2.350372 1.108920 2.169506 2.455414 13 H 2.193880 1.110731 2.301354 2.825911 3.295489 14 H 2.193706 1.110990 2.292202 3.460152 4.241098 15 H 1.110728 2.193888 3.434929 3.345798 4.105193 16 H 1.110988 2.193713 3.428442 3.896150 4.896629 6 7 8 9 10 6 C 0.000000 7 C 1.465188 0.000000 8 H 1.098276 2.218311 0.000000 9 H 2.169505 1.108917 2.455408 0.000000 10 H 2.170484 1.113014 3.043951 1.826442 0.000000 11 H 2.764292 2.679112 3.839057 3.751615 2.177166 12 H 3.368339 3.832031 4.292787 4.932452 3.751625 13 H 3.345812 3.434961 4.105221 4.275125 3.887390 14 H 3.896165 3.428484 4.896653 4.317883 3.375112 15 H 2.825948 2.301396 3.295551 2.553180 3.149898 16 H 3.460169 2.292238 4.241133 2.624977 2.490645 11 12 13 14 15 11 H 0.000000 12 H 1.826438 0.000000 13 H 3.149886 2.553144 0.000000 14 H 2.490650 2.624933 1.825074 0.000000 15 H 3.887375 4.275103 2.383797 3.001875 0.000000 16 H 3.375088 4.317845 3.001878 2.382903 1.825079 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): 4.5610046 4.2847806 2.6274699 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 143.8940523982 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) = 0.369131996706E-01 A.U. after 11 cycles Convg = 0.2190D-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=7.88D-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 0.060573738 -0.014219666 0.027572480 2 6 0.060566442 0.014227194 0.027570914 3 6 -0.058920715 -0.021096319 -0.025756487 4 6 -0.002867927 -0.002208026 -0.003451561 5 1 0.002289054 0.001214188 0.003780331 6 6 -0.002869142 0.002206616 -0.003454327 7 6 -0.058926522 0.021089745 -0.025756286 8 1 0.002289072 -0.001213805 0.003780034 9 1 -0.002386372 0.001256197 -0.001513715 10 1 0.000991666 -0.000887507 -0.000819371 11 1 0.000990632 0.000887771 -0.000819564 12 1 -0.002385424 -0.001256356 -0.001513659 13 1 0.000110075 -0.001831459 0.000883367 14 1 0.000217746 -0.001770493 -0.000692796 15 1 0.000110157 0.001831461 0.000883465 16 1 0.000217519 0.001770459 -0.000692824 ------------------------------------------------------------------- Cartesian Forces: Max 0.060573738 RMS 0.019661066 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= -0.0004754838 Current lowest Hessian eigenvalue = 0.0020902500 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 = 2.49425 # 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 -1.306888 -0.754587 -0.172250 2 6 0 -1.306992 0.754395 -0.172228 3 6 0 0.175899 1.358134 0.454849 4 6 0 1.234360 0.672537 -0.301120 5 1 0 1.899737 1.261113 -0.946152 6 6 0 1.234487 -0.672331 -0.301115 7 6 0 0.176146 -1.358131 0.454830 8 1 0 1.899983 -1.260781 -0.946141 9 1 0 0.188552 -2.462119 0.336179 10 1 0 0.164906 -1.091374 1.537184 11 1 0 0.164736 1.091345 1.537198 12 1 0 0.188131 2.462131 0.336241 13 1 0 -1.393159 1.185825 -1.193804 14 1 0 -2.092477 1.185574 0.487044 15 1 0 -1.392983 -1.186011 -1.193831 16 1 0 -2.092290 -1.185904 0.487026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508983 0.000000 3 C 2.656219 1.719503 0.000000 4 C 2.917401 2.545934 1.470330 0.000000 5 H 3.865801 3.337489 2.223473 1.097823 0.000000 6 C 2.545969 2.917408 2.411405 1.344867 2.144024 7 C 1.719559 2.656251 2.716265 2.411409 3.434234 8 H 3.337538 3.865820 3.434233 2.144021 2.521895 9 H 2.326050 3.583448 3.822117 3.365402 4.293598 10 H 2.280738 2.914693 2.677995 2.763055 3.835465 11 H 2.914679 2.280713 1.114801 2.167697 3.034152 12 H 3.583423 2.326003 1.110417 2.168748 2.452869 13 H 2.194588 1.112283 2.282475 2.822093 3.303054 14 H 2.194549 1.112449 2.275158 3.457203 4.242350 15 H 1.112280 2.194595 3.413534 3.339770 4.109960 16 H 1.112446 2.194555 3.408496 3.891218 4.896752 6 7 8 9 10 6 C 0.000000 7 C 1.470327 0.000000 8 H 1.097824 2.223468 0.000000 9 H 2.168747 1.110415 2.452866 0.000000 10 H 2.167705 1.114798 3.034155 1.822612 0.000000 11 H 2.763026 2.677982 3.835434 3.751016 2.182719 12 H 3.365402 3.822121 4.293601 4.924250 3.751026 13 H 3.339784 3.413565 4.109988 4.260300 3.882203 14 H 3.891233 3.408537 4.896775 4.304825 3.373879 15 H 2.822128 2.282515 3.303114 2.543745 3.145540 16 H 3.457220 2.275193 4.242384 2.617962 2.491326 11 12 13 14 15 11 H 0.000000 12 H 1.822608 0.000000 13 H 3.145527 2.543713 0.000000 14 H 2.491327 2.617921 1.820521 0.000000 15 H 3.882185 4.260279 2.371836 2.989825 0.000000 16 H 3.373854 4.304789 2.989828 2.371478 1.820526 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): 4.5884518 4.3400217 2.6479458 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 144.1759160488 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) = 0.270462125027E-01 A.U. after 10 cycles Convg = 0.7716D-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=4.02D-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 0.058181958 -0.012415612 0.026749453 2 6 0.058172927 0.012421787 0.026746976 3 6 -0.055961062 -0.020257442 -0.025558821 4 6 -0.003526580 -0.001705385 -0.002958733 5 1 0.002194335 0.001206521 0.003864667 6 6 -0.003527932 0.001704015 -0.002961215 7 6 -0.055969095 0.020252247 -0.025559690 8 1 0.002194323 -0.001206169 0.003864402 9 1 -0.002458771 0.001221498 -0.001587934 10 1 0.000649114 -0.000816887 -0.000973167 11 1 0.000648218 0.000817094 -0.000973264 12 1 -0.002457864 -0.001221635 -0.001587883 13 1 0.000397492 -0.001817717 0.000962021 14 1 0.000532731 -0.001722590 -0.000494476 15 1 0.000397615 0.001817713 0.000962166 16 1 0.000532590 0.001722563 -0.000494502 ------------------------------------------------------------------- Cartesian Forces: Max 0.058181958 RMS 0.018836157 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.74369 # 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 -1.290329 -0.757937 -0.164597 2 6 0 -1.290436 0.757746 -0.164576 3 6 0 0.160067 1.352392 0.447450 4 6 0 1.233246 0.672085 -0.301910 5 1 0 1.907317 1.265362 -0.932672 6 6 0 1.233373 -0.671879 -0.301906 7 6 0 0.160311 -1.352391 0.447432 8 1 0 1.907562 -1.265029 -0.932662 9 1 0 0.179925 -2.457987 0.330522 10 1 0 0.166656 -1.094098 1.533754 11 1 0 0.166483 1.094070 1.533768 12 1 0 0.179507 2.457998 0.330584 13 1 0 -1.391393 1.179595 -1.190506 14 1 0 -2.090292 1.179750 0.485756 15 1 0 -1.391216 -1.179781 -1.190532 16 1 0 -2.090105 -1.180080 0.485737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515683 0.000000 3 C 2.632819 1.682895 0.000000 4 C 2.903833 2.528867 1.475152 0.000000 5 H 3.861167 3.327652 2.228272 1.097365 0.000000 6 C 2.528899 2.903842 2.410643 1.343965 2.145920 7 C 1.682947 2.632850 2.704784 2.410645 3.436473 8 H 3.327698 3.861187 3.436473 2.145917 2.530391 9 H 2.301513 3.570438 3.812225 3.362560 4.294517 10 H 2.262787 2.904612 2.676829 2.761645 3.831476 11 H 2.904595 2.262763 1.116628 2.164664 3.023767 12 H 3.570414 2.301471 1.111935 2.167925 2.450209 13 H 2.194705 1.113858 2.262695 2.817073 3.309882 14 H 2.194887 1.113907 2.257296 3.453121 4.242657 15 H 1.113855 2.194711 3.391367 3.332696 4.114066 16 H 1.113904 2.194892 3.387943 3.885302 4.896065 6 7 8 9 10 6 C 0.000000 7 C 1.475149 0.000000 8 H 1.097365 2.228268 0.000000 9 H 2.167925 1.111933 2.450207 0.000000 10 H 2.164671 1.116625 3.023769 1.818828 0.000000 11 H 2.761617 2.676815 3.831446 3.750345 2.188168 12 H 3.362560 3.812229 4.294519 4.915986 3.750356 13 H 3.332711 3.391397 4.114094 4.244357 3.875408 14 H 3.885317 3.387982 4.896089 4.290818 3.370831 15 H 2.817106 2.262732 3.309940 2.532963 3.139433 16 H 3.453137 2.257328 4.242690 2.609632 2.489720 11 12 13 14 15 11 H 0.000000 12 H 1.818824 0.000000 13 H 3.139420 2.532934 0.000000 14 H 2.489719 2.609594 1.816126 0.000000 15 H 3.875389 4.244338 2.359376 2.977589 0.000000 16 H 3.370804 4.290784 2.977592 2.359831 1.816130 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): 4.6171810 4.3970456 2.6687427 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 144.4735049224 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) = 0.177368566438E-01 A.U. after 10 cycles Convg = 0.7077D-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 0.053709886 -0.010208960 0.025008913 2 6 0.053699234 0.010213403 0.025005528 3 6 -0.051062157 -0.018529208 -0.024421138 4 6 -0.003981139 -0.001290048 -0.002460530 5 1 0.002071062 0.001171102 0.003885596 6 6 -0.003982722 0.001288755 -0.002462765 7 6 -0.051072295 0.018525770 -0.024423148 8 1 0.002071000 -0.001170797 0.003885368 9 1 -0.002459210 0.001132791 -0.001638129 10 1 0.000358346 -0.000762542 -0.001059895 11 1 0.000357612 0.000762710 -0.001059888 12 1 -0.002458340 -0.001132883 -0.001638076 13 1 0.000606010 -0.001768891 0.000982617 14 1 0.000768280 -0.001636748 -0.000293622 15 1 0.000606188 0.001768851 0.000982812 16 1 0.000768244 0.001636696 -0.000293644 ------------------------------------------------------------------- Cartesian Forces: Max 0.053709886 RMS 0.017351006 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.99314 # 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 -1.273822 -0.760858 -0.156852 2 6 0 -1.273932 0.760669 -0.156833 3 6 0 0.144473 1.346756 0.439795 4 6 0 1.231902 0.671710 -0.302620 5 1 0 1.915202 1.269878 -0.917831 6 6 0 1.232028 -0.671504 -0.302616 7 6 0 0.144713 -1.346756 0.439775 8 1 0 1.915448 -1.269544 -0.917821 9 1 0 0.170534 -2.453877 0.324114 10 1 0 0.167588 -1.096950 1.529755 11 1 0 0.167413 1.096923 1.529769 12 1 0 0.170119 2.453888 0.324176 13 1 0 -1.388806 1.172970 -1.186892 14 1 0 -2.087134 1.173721 0.485103 15 1 0 -1.388628 -1.173157 -1.186918 16 1 0 -2.086948 -1.174051 0.485084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521528 0.000000 3 C 2.609518 1.646613 0.000000 4 C 2.890009 2.511648 1.479652 0.000000 5 H 3.856534 3.317980 2.232609 1.096900 0.000000 6 C 2.511676 2.890020 2.409840 1.343214 2.148065 7 C 1.646658 2.609547 2.693512 2.409841 3.438677 8 H 3.318022 3.856554 3.438677 2.148062 2.539422 9 H 2.276797 3.556838 3.802483 3.359850 4.295654 10 H 2.243940 2.893667 2.675864 2.760167 3.827102 11 H 2.893648 2.243918 1.118475 2.161387 3.012545 12 H 3.556817 2.276761 1.113448 2.167121 2.447402 13 H 2.194059 1.115442 2.242154 2.810927 3.316362 14 H 2.194580 1.115343 2.238764 3.447974 4.242189 15 H 1.115440 2.194064 3.368465 3.324559 4.117781 16 H 1.115341 2.194583 3.366862 3.878412 4.894708 6 7 8 9 10 6 C 0.000000 7 C 1.479650 0.000000 8 H 1.096900 2.232606 0.000000 9 H 2.167121 1.113446 2.447401 0.000000 10 H 2.161393 1.118473 3.012545 1.815166 0.000000 11 H 2.760141 2.675849 3.827073 3.749906 2.193873 12 H 3.359851 3.802486 4.295657 4.907765 3.749917 13 H 3.324575 3.368493 4.117810 4.227138 3.867179 14 H 3.878427 3.366897 4.894731 4.275798 3.366158 15 H 2.810958 2.242187 3.316416 2.520803 3.131761 16 H 3.447989 2.238792 4.242220 2.600017 2.486003 11 12 13 14 15 11 H 0.000000 12 H 1.815163 0.000000 13 H 3.131748 2.520778 0.000000 14 H 2.486002 2.599984 1.811969 0.000000 15 H 3.867158 4.227120 2.346127 2.965029 0.000000 16 H 3.366130 4.275767 2.965032 2.347771 1.811972 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): 4.6471677 4.4557884 2.6897705 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 144.7863398136 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) = 0.933874431456E-02 A.U. after 10 cycles Convg = 0.5841D-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 0.046802993 -0.007534091 0.022206224 2 6 0.046791402 0.007536597 0.022202169 3 6 -0.043922467 -0.015759366 -0.022195964 4 6 -0.004173727 -0.000936181 -0.001944693 5 1 0.001918422 0.001096824 0.003823822 6 6 -0.004175626 0.000935026 -0.001946711 7 6 -0.043934034 0.015757873 -0.022198950 8 1 0.001918295 -0.001096581 0.003823630 9 1 -0.002370901 0.000979420 -0.001659737 10 1 0.000132979 -0.000731033 -0.001068872 11 1 0.000132417 0.000731184 -0.001068762 12 1 -0.002370073 -0.000979452 -0.001659675 13 1 0.000719551 -0.001672967 0.000937204 14 1 0.000905449 -0.001502842 -0.000093560 15 1 0.000719794 0.001672860 0.000937446 16 1 0.000905527 0.001502729 -0.000093572 ------------------------------------------------------------------- Cartesian Forces: Max 0.046802993 RMS 0.015097517 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 3.24258 # 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 -1.257449 -0.763204 -0.148983 2 6 0 -1.257564 0.763015 -0.148964 3 6 0 0.129219 1.341368 0.431813 4 6 0 1.230298 0.671392 -0.303249 5 1 0 1.923818 1.274797 -0.900829 6 6 0 1.230423 -0.671187 -0.303247 7 6 0 0.129455 -1.341368 0.431793 8 1 0 1.924062 -1.274462 -0.900820 9 1 0 0.160075 -2.449887 0.316502 10 1 0 0.167839 -1.100259 1.525178 11 1 0 0.167661 1.100232 1.525193 12 1 0 0.159664 2.449898 0.316564 13 1 0 -1.385483 1.165715 -1.182989 14 1 0 -2.083031 1.167340 0.485236 15 1 0 -1.385304 -1.165902 -1.183013 16 1 0 -2.082844 -1.167670 0.485218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526219 0.000000 3 C 2.586387 1.610889 0.000000 4 C 2.875891 2.494325 1.483766 0.000000 5 H 3.852166 3.308838 2.236281 1.096435 0.000000 6 C 2.494348 2.875903 2.409012 1.342578 2.150524 7 C 1.610924 2.586413 2.682737 2.409013 3.440921 8 H 3.308876 3.852187 3.440922 2.150522 2.549260 9 H 2.251877 3.542471 3.793134 3.357358 4.297204 10 H 2.224380 2.882068 2.675534 2.758752 3.822285 11 H 2.882047 2.224362 1.120314 2.157847 3.000023 12 H 3.542452 2.251849 1.114920 2.166451 2.444411 13 H 2.192325 1.117021 2.220982 2.803677 3.323099 14 H 2.193357 1.116729 2.219728 3.441776 4.241174 15 H 1.117019 2.192327 3.344825 3.315269 4.121520 16 H 1.116727 2.193358 3.345348 3.870496 4.892863 6 7 8 9 10 6 C 0.000000 7 C 1.483764 0.000000 8 H 1.096435 2.236280 0.000000 9 H 2.166451 1.114919 2.444411 0.000000 10 H 2.157852 1.120312 3.000022 1.811755 0.000000 11 H 2.758728 2.675518 3.822258 3.750245 2.200491 12 H 3.357359 3.793137 4.297206 4.899785 3.750257 13 H 3.315285 3.344850 4.121550 4.208301 3.857669 14 H 3.870512 3.345380 4.892887 4.259615 3.360044 15 H 2.803705 2.221009 3.323149 2.507061 3.122637 16 H 3.441789 2.219750 4.241203 2.589060 2.480249 11 12 13 14 15 11 H 0.000000 12 H 1.811752 0.000000 13 H 3.122626 2.507042 0.000000 14 H 2.480247 2.589032 1.808190 0.000000 15 H 3.857648 4.208286 2.331617 2.951931 0.000000 16 H 3.360015 4.259587 2.951933 2.335010 1.808192 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): 4.6784133 4.5161994 2.7108745 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 145.1140097968 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) = 0.225360976680E-02 A.U. after 10 cycles Convg = 0.4840D-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 0.037162965 -0.004409201 0.018221778 2 6 0.037151864 0.004409853 0.018217616 3 6 -0.034331481 -0.011818531 -0.018759808 4 6 -0.004009114 -0.000620347 -0.001387788 5 1 0.001729655 0.000962962 0.003644749 6 6 -0.004011364 0.000619414 -0.001389630 7 6 -0.034343011 0.011818865 -0.018763274 8 1 0.001729442 -0.000962795 0.003644588 9 1 -0.002165759 0.000750651 -0.001643988 10 1 -0.000010242 -0.000731780 -0.000988368 11 1 -0.000010628 0.000731939 -0.000988176 12 1 -0.002165000 -0.000750626 -0.001643924 13 1 0.000714823 -0.001509635 0.000818480 14 1 0.000921275 -0.001303976 0.000099499 15 1 0.000715121 0.001509436 0.000818746 16 1 0.000921453 0.001303770 0.000099501 ------------------------------------------------------------------- Cartesian Forces: Max 0.037162965 RMS 0.011996321 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 3.49198 # 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 -1.241439 -0.764649 -0.140916 2 6 0 -1.241559 0.764460 -0.140900 3 6 0 0.114556 1.336566 0.423326 4 6 0 1.228377 0.671119 -0.303767 5 1 0 1.934068 1.280319 -0.880039 6 6 0 1.228501 -0.670915 -0.303765 7 6 0 0.114786 -1.336565 0.423303 8 1 0 1.934311 -1.279983 -0.880031 9 1 0 0.147971 -2.446262 0.306664 10 1 0 0.167613 -1.104792 1.519930 11 1 0 0.167433 1.104767 1.519946 12 1 0 0.147564 2.446273 0.306726 13 1 0 -1.381583 1.157415 -1.178787 14 1 0 -2.077951 1.160384 0.486537 15 1 0 -1.381401 -1.157604 -1.178810 16 1 0 -2.077762 -1.160717 0.486519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529109 0.000000 3 C 2.563629 1.576295 0.000000 4 C 2.861458 2.477060 1.487307 0.000000 5 H 3.848641 3.301067 2.238872 1.095999 0.000000 6 C 2.477077 2.861472 2.408218 1.342034 2.153423 7 C 1.576318 2.563651 2.673131 2.408218 3.443337 8 H 3.301098 3.848664 3.443338 2.153421 2.560302 9 H 2.226794 3.527016 3.784774 3.355290 4.299513 10 H 2.204436 2.870231 2.676861 2.757708 3.816932 11 H 2.870209 2.204422 1.122097 2.153969 2.985254 12 H 3.527000 2.226775 1.116304 2.166110 2.441200 13 H 2.188868 1.118583 2.199384 2.795359 3.331350 14 H 2.190708 1.118027 2.200482 3.434496 4.240071 15 H 1.118582 2.188868 3.320483 3.304674 4.126145 16 H 1.118026 2.190707 3.323654 3.861442 4.890902 6 7 8 9 10 6 C 0.000000 7 C 1.487306 0.000000 8 H 1.095999 2.238872 0.000000 9 H 2.166109 1.116303 2.441201 0.000000 10 H 2.153973 1.122096 2.985251 1.808851 0.000000 11 H 2.757686 2.676845 3.816907 3.752631 2.209559 12 H 3.355292 3.784776 4.299517 4.892535 3.752643 13 H 3.304692 3.320504 4.126174 4.187193 3.847163 14 H 3.861458 3.323680 4.890925 4.242049 3.352832 15 H 2.795382 2.199402 3.331395 2.491235 3.112143 16 H 3.434506 2.200497 4.240096 2.576599 2.472403 11 12 13 14 15 11 H 0.000000 12 H 1.808849 0.000000 13 H 3.112134 2.491223 0.000000 14 H 2.472403 2.576578 1.805060 0.000000 15 H 3.847141 4.187180 2.315018 2.937964 0.000000 16 H 3.352804 4.242025 2.937966 2.321101 1.805062 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): 4.7107882 4.5780181 2.7316076 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 145.4541591614 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) = -0.309916621583E-02 A.U. after 10 cycles Convg = 0.4944D-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 0.024714739 -0.001084771 0.013029085 2 6 0.024706367 0.001084049 0.013025738 3 6 -0.022372720 -0.006679343 -0.014078147 4 6 -0.003312903 -0.000317858 -0.000742271 5 1 0.001481790 0.000727926 0.003281930 6 6 -0.003315421 0.000317272 -0.000743961 7 6 -0.022381866 0.006680925 -0.014081186 8 1 0.001481482 -0.000727844 0.003281785 9 1 -0.001793541 0.000441390 -0.001573098 10 1 -0.000049055 -0.000779425 -0.000809018 11 1 -0.000049285 0.000779614 -0.000808797 12 1 -0.001792915 -0.000441333 -0.001573047 13 1 0.000554103 -0.001243386 0.000624797 14 1 0.000787295 -0.001012479 0.000270570 15 1 0.000554411 0.001243089 0.000625032 16 1 0.000787519 0.001012174 0.000270588 ------------------------------------------------------------------- Cartesian Forces: Max 0.024714739 RMS 0.008065742 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 = 0.24926 NET REACTION COORDINATE UP TO THIS POINT = 3.74124 # 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 -1.226733 -0.764457 -0.132514 2 6 0 -1.226858 0.764267 -0.132500 3 6 0 0.101319 1.333462 0.413813 4 6 0 1.226143 0.670895 -0.303949 5 1 0 1.948412 1.286550 -0.851578 6 6 0 1.226265 -0.670691 -0.303948 7 6 0 0.101543 -1.333459 0.413788 8 1 0 1.948651 -1.286213 -0.851572 9 1 0 0.133178 -2.443836 0.291628 10 1 0 0.167528 -1.113086 1.513707 11 1 0 0.167347 1.113063 1.513725 12 1 0 0.132776 2.443848 0.291691 13 1 0 -1.377942 1.147343 -1.174168 14 1 0 -2.071874 1.152614 0.490132 15 1 0 -1.377758 -1.147535 -1.174189 16 1 0 -2.071684 -1.152950 0.490114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528724 0.000000 3 C 2.542333 1.544828 0.000000 4 C 2.847143 2.460758 1.489767 0.000000 5 H 3.847756 3.297301 2.239457 1.095720 0.000000 6 C 2.460768 2.847158 2.407760 1.341585 2.156893 7 C 1.544839 2.542349 2.666921 2.407760 3.446234 8 H 3.297323 3.847778 3.446234 2.156892 2.572764 9 H 2.202173 3.510201 3.779407 3.354226 4.303229 10 H 2.185303 2.859854 2.683234 2.758102 3.811086 11 H 2.859832 2.185296 1.123718 2.149534 2.965965 12 H 3.510190 2.202166 1.117524 2.166472 2.437813 13 H 2.182404 1.120110 2.178196 2.786672 3.344857 14 H 2.185661 1.119167 2.182040 3.426301 4.240380 15 H 1.120109 2.182402 3.296174 3.293070 4.134278 16 H 1.119167 2.185658 3.303030 3.851313 4.890038 6 7 8 9 10 6 C 0.000000 7 C 1.489767 0.000000 8 H 1.095720 2.239459 0.000000 9 H 2.166470 1.117524 2.437814 0.000000 10 H 2.149537 1.123717 2.965960 1.807084 0.000000 11 H 2.758082 2.683218 3.811063 3.761145 2.226149 12 H 3.354229 3.779409 4.303232 4.887684 3.761158 13 H 3.293087 3.296189 4.134306 4.162764 3.837016 14 H 3.851328 3.303049 4.890059 4.223282 3.346046 15 H 2.786689 2.178204 3.344893 2.472235 3.100626 16 H 3.426306 2.182047 4.240398 2.562655 2.462398 11 12 13 14 15 11 H 0.000000 12 H 1.807083 0.000000 13 H 3.100622 2.472233 0.000000 14 H 2.462401 2.562645 1.803181 0.000000 15 H 3.836995 4.162757 2.294878 2.922746 0.000000 16 H 3.346020 4.223265 2.922748 2.305564 1.803182 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): 4.7427896 4.6390620 2.7498969 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 145.7887105874 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) = -0.639338498220E-02 A.U. after 10 cycles Convg = 0.5290D-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 0.010357417 0.001474093 0.006993507 2 6 0.010354164 -0.001475315 0.006992040 3 6 -0.009234695 -0.000780963 -0.008499049 4 6 -0.001738239 0.000000395 0.000098732 5 1 0.001090661 0.000300344 0.002596963 6 6 -0.001740655 -0.000000461 0.000097192 7 6 -0.009238790 0.000782645 -0.008500480 8 1 0.001090276 -0.000300338 0.002596788 9 1 -0.001163789 0.000083173 -0.001407055 10 1 0.000035069 -0.000889764 -0.000544736 11 1 0.000034930 0.000889990 -0.000544570 12 1 -0.001163432 -0.000083133 -0.001407068 13 1 0.000179754 -0.000811335 0.000380714 14 1 0.000478607 -0.000588552 0.000383085 15 1 0.000179967 0.000811003 0.000380834 16 1 0.000478756 0.000588217 0.000383102 ------------------------------------------------------------------- Cartesian Forces: Max 0.010357417 RMS 0.003727918 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 = 0.24807 NET REACTION COORDINATE UP TO THIS POINT = 3.98932 # 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 -1.218664 -0.762008 -0.124216 2 6 0 -1.218792 0.761816 -0.124203 3 6 0 0.093297 1.336428 0.402198 4 6 0 1.224999 0.670747 -0.302216 5 1 0 1.971883 1.290758 -0.811063 6 6 0 1.225117 -0.670542 -0.302218 7 6 0 0.093518 -1.336423 0.402172 8 1 0 1.972114 -1.290419 -0.811061 9 1 0 0.117472 -2.445912 0.262899 10 1 0 0.169893 -1.134433 1.505991 11 1 0 0.169709 1.134415 1.506010 12 1 0 0.117073 2.445925 0.262960 13 1 0 -1.380702 1.136588 -1.168577 14 1 0 -2.066109 1.145724 0.499371 15 1 0 -1.380516 -1.136786 -1.168596 16 1 0 -2.065918 -1.146066 0.499353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523824 0.000000 3 C 2.530175 1.526058 0.000000 4 C 2.838302 2.451957 1.489993 0.000000 5 H 3.855541 3.306352 2.236778 1.095982 0.000000 6 C 2.451961 2.838314 2.409387 1.341288 2.159463 7 C 1.526060 2.530184 2.672851 2.409386 3.449968 8 H 3.306364 3.855558 3.449968 2.159462 2.581177 9 H 2.184182 3.496422 3.784981 3.355523 4.307544 10 H 2.173561 2.860373 2.707282 2.764332 3.807552 11 H 2.860355 2.173559 1.124744 2.144366 2.939575 12 H 3.496417 2.184182 1.118452 2.167529 2.434801 13 H 2.172926 1.121332 2.163317 2.785187 3.375117 14 H 2.178638 1.119901 2.169987 3.420459 4.247782 15 H 1.121332 2.172925 3.279681 3.287323 4.154441 16 H 1.119901 2.178636 3.291568 3.843625 4.894807 6 7 8 9 10 6 C 0.000000 7 C 1.489993 0.000000 8 H 1.095981 2.236779 0.000000 9 H 2.167527 1.118453 2.434801 0.000000 10 H 2.144367 1.124743 2.939568 1.807762 0.000000 11 H 2.764316 2.707268 3.807533 3.790355 2.268847 12 H 3.355525 3.784982 4.307548 4.891837 3.790366 13 H 3.287337 3.279689 4.154463 4.138593 3.836038 14 H 3.843636 3.291579 4.894822 4.209964 3.348448 15 H 2.785196 2.163318 3.375139 2.450910 3.091470 16 H 3.420460 2.169987 4.247791 2.552000 2.452001 11 12 13 14 15 11 H 0.000000 12 H 1.807762 0.000000 13 H 3.091471 2.450916 0.000000 14 H 2.452006 2.551999 1.803307 0.000000 15 H 3.836022 4.138592 2.273374 2.908953 0.000000 16 H 3.348429 4.209956 2.908954 2.291790 1.803307 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): 4.7610860 4.6802489 2.7535384 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 145.9772304188 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) = -0.789200207524E-02 A.U. after 10 cycles Convg = 0.4827D-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 0.000394973 0.000961867 0.002597888 2 6 0.000395412 -0.000962847 0.002597967 3 6 -0.001012354 0.002913705 -0.004429633 4 6 0.000623906 0.000264524 0.001177178 5 1 0.000408036 -0.000294178 0.001508129 6 6 0.000622379 -0.000264036 0.001175941 7 6 -0.001012327 -0.002912984 -0.004429492 8 1 0.000407748 0.000294111 0.001507851 9 1 -0.000359825 -0.000064335 -0.001102142 10 1 0.000113734 -0.000975062 -0.000364408 11 1 0.000113579 0.000975283 -0.000364370 12 1 -0.000359805 0.000064323 -0.001102274 13 1 -0.000306841 -0.000265354 0.000223254 14 1 0.000139114 -0.000136785 0.000390453 15 1 -0.000306815 0.000265144 0.000223233 16 1 0.000139085 0.000136625 0.000390425 ------------------------------------------------------------------- Cartesian Forces: Max 0.004429633 RMS 0.001356839 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 = 0.23863 NET REACTION COORDINATE UP TO THIS POINT = 4.22794 # 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 -1.220028 -0.760835 -0.117884 2 6 0 -1.220154 0.760640 -0.117871 3 6 0 0.091578 1.345178 0.389989 4 6 0 1.227518 0.670596 -0.296942 5 1 0 1.993561 1.288212 -0.779403 6 6 0 1.227633 -0.670390 -0.296948 7 6 0 0.091799 -1.345172 0.389964 8 1 0 1.993783 -1.287871 -0.779409 9 1 0 0.110763 -2.451888 0.225574 10 1 0 0.172994 -1.167351 1.497851 11 1 0 0.172804 1.167340 1.497871 12 1 0 0.110363 2.451902 0.225630 13 1 0 -1.395587 1.131707 -1.161880 14 1 0 -2.062571 1.143326 0.513684 15 1 0 -1.395401 -1.131911 -1.161900 16 1 0 -2.062381 -1.143670 0.513664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521476 0.000000 3 C 2.532496 1.523236 0.000000 4 C 2.841045 2.455866 1.489059 0.000000 5 H 3.868249 3.323239 2.233442 1.095919 0.000000 6 C 2.455868 2.841052 2.413507 1.340985 2.157667 7 C 1.523237 2.532501 2.690349 2.413507 3.452365 8 H 3.323246 3.868259 3.452365 2.157667 2.576083 9 H 2.179135 3.494229 3.800672 3.357092 4.306188 10 H 2.171719 2.875512 2.747142 2.776933 3.811842 11 H 2.875501 2.171718 1.125001 2.140218 2.918174 12 H 3.494227 2.179136 1.119019 2.166603 2.431192 13 H 2.168517 1.121794 2.159983 2.800254 3.414250 14 H 2.175910 1.120257 2.167118 3.421297 4.259726 15 H 1.121794 2.168516 3.279548 3.298012 4.181908 16 H 1.120257 2.175909 3.293812 3.843447 4.902727 6 7 8 9 10 6 C 0.000000 7 C 1.489059 0.000000 8 H 1.095919 2.233441 0.000000 9 H 2.166602 1.119020 2.431191 0.000000 10 H 2.140219 1.125000 2.918169 1.809031 0.000000 11 H 2.776921 2.747132 3.811828 3.836848 2.334692 12 H 3.357094 3.800673 4.306190 4.903789 3.836856 13 H 3.298021 3.279553 4.181922 4.127502 3.849712 14 H 3.843453 3.293818 4.902736 4.210932 3.362375 15 H 2.800259 2.159983 3.414263 2.436381 3.087943 16 H 3.421298 2.167117 4.259730 2.552839 2.442557 11 12 13 14 15 11 H 0.000000 12 H 1.809031 0.000000 13 H 3.087944 2.436387 0.000000 14 H 2.442560 2.552839 1.803473 0.000000 15 H 3.849702 4.127502 2.263618 2.903343 0.000000 16 H 3.362363 4.210928 2.903344 2.286996 1.803474 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): 4.7545735 4.6840629 2.7367251 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 145.9134448243 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) = -0.874141874982E-02 A.U. after 10 cycles Convg = 0.4523D-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 -0.000680657 0.000070569 0.001647932 2 6 -0.000680373 -0.000071250 0.001648031 3 6 -0.000284020 0.002619571 -0.003403447 4 6 0.001093678 0.000126803 0.001666818 5 1 0.000229726 -0.000238475 0.000742012 6 6 0.001092900 -0.000126376 0.001666008 7 6 -0.000283802 -0.002619209 -0.003403330 8 1 0.000229617 0.000238422 0.000741771 9 1 -0.000097780 0.000061565 -0.000859059 10 1 0.000034305 -0.000864349 -0.000360149 11 1 0.000034153 0.000864518 -0.000360186 12 1 -0.000097794 -0.000061622 -0.000859180 13 1 -0.000406149 -0.000084053 0.000221149 14 1 0.000111202 -0.000046798 0.000345263 15 1 -0.000406159 0.000083927 0.000221127 16 1 0.000111154 0.000046756 0.000345239 ------------------------------------------------------------------- Cartesian Forces: Max 0.003403447 RMS 0.001086687 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 = 0.24683 NET REACTION COORDINATE UP TO THIS POINT = 4.47477 # 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 -1.222762 -0.760520 -0.112061 2 6 0 -1.222888 0.760324 -0.112047 3 6 0 0.090539 1.354265 0.377420 4 6 0 1.231277 0.670382 -0.290189 5 1 0 2.010729 1.284451 -0.755777 6 6 0 1.231389 -0.670175 -0.290197 7 6 0 0.090762 -1.354258 0.377395 8 1 0 2.010946 -1.284107 -0.755790 9 1 0 0.107270 -2.457229 0.186620 10 1 0 0.174288 -1.202822 1.489156 11 1 0 0.174092 1.202817 1.489177 12 1 0 0.106867 2.457243 0.186671 13 1 0 -1.414439 1.129237 -1.154235 14 1 0 -2.058502 1.141542 0.529984 15 1 0 -1.414253 -1.129446 -1.154255 16 1 0 -2.058313 -1.141888 0.529963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520844 0.000000 3 C 2.537060 1.522313 0.000000 4 C 2.846317 2.462265 1.488180 0.000000 5 H 3.879658 3.338470 2.230726 1.096084 0.000000 6 C 2.462266 2.846320 2.417769 1.340556 2.155156 7 C 1.522313 2.537062 2.708524 2.417770 3.454438 8 H 3.338473 3.879663 3.454438 2.155156 2.568558 9 H 2.176469 3.494448 3.816304 3.357482 4.302492 10 H 2.170547 2.893077 2.789564 2.791448 3.820833 11 H 2.893071 2.170547 1.125132 2.137117 2.901675 12 H 3.494447 2.176469 1.119469 2.164386 2.426590 13 H 2.166576 1.122027 2.159065 2.820804 3.451759 14 H 2.174517 1.120617 2.164925 3.423057 4.269923 15 H 1.122027 2.166575 3.283177 3.314335 4.209060 16 H 1.120617 2.174517 3.297214 3.844265 4.908906 6 7 8 9 10 6 C 0.000000 7 C 1.488180 0.000000 8 H 1.096084 2.230726 0.000000 9 H 2.164385 1.119469 2.426589 0.000000 10 H 2.137117 1.125132 2.901672 1.809593 0.000000 11 H 2.791441 2.789559 3.820825 3.885493 2.405640 12 H 3.357483 3.816304 4.302494 4.914472 3.885498 13 H 3.314340 3.283180 4.209068 4.120222 3.866532 14 H 3.844268 3.297216 4.908910 4.214216 3.376597 15 H 2.820806 2.159065 3.451765 2.424043 3.084877 16 H 3.423057 2.164925 4.269925 2.556903 2.430694 11 12 13 14 15 11 H 0.000000 12 H 1.809593 0.000000 13 H 3.084878 2.424046 0.000000 14 H 2.430696 2.556903 1.803208 0.000000 15 H 3.866526 4.120222 2.258684 2.899846 0.000000 16 H 3.376591 4.214214 2.899846 2.283431 1.803209 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): 4.7438406 4.6810085 2.7170500 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 145.8074370928 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) = -0.941122143288E-02 A.U. after 10 cycles Convg = 0.4718D-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 -0.000583402 -0.000009473 0.001232932 2 6 -0.000583262 0.000009096 0.001232986 3 6 -0.000181520 0.002030068 -0.002665323 4 6 0.000853027 0.000067102 0.001507273 5 1 0.000185602 -0.000134425 0.000469359 6 6 0.000852660 -0.000066861 0.001506800 7 6 -0.000181282 -0.002029859 -0.002665294 8 1 0.000185552 0.000134406 0.000469221 9 1 -0.000058097 0.000129006 -0.000675494 10 1 0.000002532 -0.000712691 -0.000353925 11 1 0.000002402 0.000712798 -0.000353971 12 1 -0.000058088 -0.000129069 -0.000675564 13 1 -0.000337734 -0.000057056 0.000215146 14 1 0.000119693 -0.000045880 0.000270364 15 1 -0.000337745 0.000056970 0.000215135 16 1 0.000119663 0.000045869 0.000270357 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665323 RMS 0.000860150 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 = 4.72414 # 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 -1.225437 -0.760266 -0.106328 2 6 0 -1.225562 0.760068 -0.106315 3 6 0 0.089572 1.363238 0.364770 4 6 0 1.235048 0.670155 -0.283061 5 1 0 2.026208 1.280825 -0.733968 6 6 0 1.235159 -0.669948 -0.283071 7 6 0 0.089796 -1.363230 0.364745 8 1 0 2.026421 -1.280480 -0.733986 9 1 0 0.104167 -2.461653 0.146859 10 1 0 0.175044 -1.239589 1.479906 11 1 0 0.174841 1.239587 1.479928 12 1 0 0.103763 2.461668 0.146906 13 1 0 -1.433698 1.127161 -1.146153 14 1 0 -2.053908 1.139643 0.546614 15 1 0 -1.433512 -1.127374 -1.146174 16 1 0 -2.053720 -1.139990 0.546593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520335 0.000000 3 C 2.541742 1.521615 0.000000 4 C 2.851548 2.468587 1.487334 0.000000 5 H 3.890139 3.352484 2.228133 1.096435 0.000000 6 C 2.468588 2.851550 2.421964 1.340103 2.152808 7 C 1.521615 2.541743 2.726468 2.421964 3.456572 8 H 3.352485 3.890142 3.456572 2.152808 2.561305 9 H 2.174090 3.494534 3.831121 3.357372 4.298400 10 H 2.169617 2.911429 2.832938 2.806917 3.831519 11 H 2.911427 2.169616 1.125228 2.134578 2.886277 12 H 3.494533 2.174090 1.119917 2.161988 2.422008 13 H 2.164946 1.122204 2.158465 2.841827 3.487758 14 H 2.173098 1.120959 2.162768 3.424326 4.278688 15 H 1.122204 2.164946 3.287231 3.331259 4.235446 16 H 1.120959 2.173098 3.300441 3.844599 4.913858 6 7 8 9 10 6 C 0.000000 7 C 1.487334 0.000000 8 H 1.096435 2.228133 0.000000 9 H 2.161988 1.119917 2.422007 0.000000 10 H 2.134578 1.125228 2.886276 1.809829 0.000000 11 H 2.806913 2.832935 3.831514 3.934622 2.479176 12 H 3.357373 3.831122 4.298401 4.923321 3.934625 13 H 3.331262 3.287232 4.235450 4.112967 3.884037 14 H 3.844601 3.300442 4.913859 4.217396 3.391165 15 H 2.841828 2.158465 3.487761 2.411781 3.081613 16 H 3.424326 2.162768 4.278688 2.561847 2.418343 11 12 13 14 15 11 H 0.000000 12 H 1.809829 0.000000 13 H 3.081613 2.411783 0.000000 14 H 2.418343 2.561847 1.802853 0.000000 15 H 3.884034 4.112967 2.254535 2.896514 0.000000 16 H 3.391163 4.217395 2.896514 2.279633 1.802853 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): 4.7322904 4.6779148 2.6978399 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 145.7001354395 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) = -0.993610535920E-02 A.U. after 10 cycles Convg = 0.4468D-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=3.69D-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 -0.000405901 -0.000032648 0.000940680 2 6 -0.000405845 0.000032459 0.000940700 3 6 -0.000125068 0.001564926 -0.002020656 4 6 0.000598714 0.000069204 0.001199762 5 1 0.000119301 -0.000100040 0.000351297 6 6 0.000598561 -0.000069069 0.001199519 7 6 -0.000124850 -0.001564816 -0.002020663 8 1 0.000119281 0.000100029 0.000351229 9 1 -0.000041382 0.000176256 -0.000509838 10 1 -0.000005682 -0.000571132 -0.000346530 11 1 -0.000005786 0.000571188 -0.000346568 12 1 -0.000041358 -0.000176305 -0.000509870 13 1 -0.000249744 -0.000047610 0.000190493 14 1 0.000109763 -0.000039626 0.000194979 15 1 -0.000249752 0.000047554 0.000190488 16 1 0.000109747 0.000039630 0.000194978 ------------------------------------------------------------------- Cartesian Forces: Max 0.002020663 RMS 0.000659537 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 4.97361 # 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 -1.227853 -0.760036 -0.100601 2 6 0 -1.227978 0.759837 -0.100587 3 6 0 0.088637 1.372167 0.352147 4 6 0 1.238542 0.669930 -0.275828 5 1 0 2.040655 1.277290 -0.712562 6 6 0 1.238653 -0.669722 -0.275839 7 6 0 0.088862 -1.372159 0.352123 8 1 0 2.040866 -1.276943 -0.712583 9 1 0 0.101193 -2.465229 0.106656 10 1 0 0.175714 -1.277390 1.470058 11 1 0 0.175505 1.277391 1.470081 12 1 0 0.100789 2.465243 0.106701 13 1 0 -1.452439 1.125088 -1.137867 14 1 0 -2.049027 1.137770 0.562960 15 1 0 -1.452253 -1.125305 -1.137888 16 1 0 -2.048840 -1.138116 0.562939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519873 0.000000 3 C 2.546452 1.520984 0.000000 4 C 2.856329 2.474372 1.486530 0.000000 5 H 3.899787 3.365447 2.225529 1.096817 0.000000 6 C 2.474372 2.856329 2.426152 1.339652 2.150533 7 C 1.520984 2.546452 2.744326 2.426152 3.458703 8 H 3.365448 3.899788 3.458703 2.150533 2.554233 9 H 2.171866 3.494380 3.845261 3.356945 4.294075 10 H 2.169015 2.930456 2.877058 2.823080 3.842945 11 H 2.930455 2.169015 1.125302 2.132429 2.871013 12 H 3.494380 2.171866 1.120360 2.159620 2.417748 13 H 2.163343 1.122382 2.157801 2.862107 3.522180 14 H 2.171706 1.121272 2.160785 3.424989 4.286248 15 H 1.122382 2.163343 3.291188 3.347596 4.260725 16 H 1.121272 2.171706 3.303750 3.844405 4.917831 6 7 8 9 10 6 C 0.000000 7 C 1.486530 0.000000 8 H 1.096817 2.225529 0.000000 9 H 2.159620 1.120360 2.417748 0.000000 10 H 2.132430 1.125302 2.871012 1.809801 0.000000 11 H 2.823078 2.877057 3.842943 3.983925 2.554782 12 H 3.356945 3.845261 4.294075 4.930472 3.983926 13 H 3.347598 3.291189 4.260727 4.105239 3.901802 14 H 3.844405 3.303750 4.917832 4.220576 3.406655 15 H 2.862107 2.157801 3.522181 2.399475 3.078115 16 H 3.424989 2.160785 4.286249 2.567502 2.406430 11 12 13 14 15 11 H 0.000000 12 H 1.809801 0.000000 13 H 3.078115 2.399476 0.000000 14 H 2.406430 2.567502 1.802469 0.000000 15 H 3.901801 4.105239 2.250393 2.893187 0.000000 16 H 3.406655 4.220576 2.893187 2.275886 1.802469 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): 4.7198196 4.6759110 2.6794272 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 145.5957929363 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) = -0.103340828776E-01 A.U. after 10 cycles Convg = 0.4402D-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 -0.000255647 -0.000049065 0.000700267 2 6 -0.000255633 0.000048976 0.000700274 3 6 -0.000078612 0.001182480 -0.001469965 4 6 0.000391786 0.000079508 0.000910722 5 1 0.000060137 -0.000081337 0.000266700 6 6 0.000391742 -0.000079433 0.000910623 7 6 -0.000078432 -0.001182427 -0.001469984 8 1 0.000060129 0.000081329 0.000266672 9 1 -0.000028464 0.000209939 -0.000363773 10 1 -0.000010469 -0.000441536 -0.000338217 11 1 -0.000010548 0.000441562 -0.000338239 12 1 -0.000028430 -0.000209970 -0.000363785 13 1 -0.000173366 -0.000040069 0.000161875 14 1 0.000094596 -0.000031871 0.000132477 15 1 -0.000173374 0.000040033 0.000161874 16 1 0.000094587 0.000031880 0.000132478 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469984 RMS 0.000490147 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 5.22307 # 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 -1.229998 -0.759832 -0.094860 2 6 0 -1.230123 0.759632 -0.094846 3 6 0 0.087733 1.381065 0.339551 4 6 0 1.241732 0.669710 -0.268521 5 1 0 2.054217 1.273814 -0.691344 6 6 0 1.241842 -0.669501 -0.268532 7 6 0 0.087960 -1.381056 0.339527 8 1 0 2.054426 -1.273465 -0.691365 9 1 0 0.098340 -2.467946 0.066119 10 1 0 0.176347 -1.316063 1.459529 11 1 0 0.176132 1.316066 1.459552 12 1 0 0.097935 2.467961 0.066163 13 1 0 -1.470574 1.122966 -1.129419 14 1 0 -2.043905 1.135950 0.578976 15 1 0 -1.470389 -1.123187 -1.129440 16 1 0 -2.043719 -1.136296 0.578954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519464 0.000000 3 C 2.551189 1.520402 0.000000 4 C 2.860628 2.479579 1.485762 0.000000 5 H 3.908654 3.377437 2.222905 1.097203 0.000000 6 C 2.479579 2.860629 2.430340 1.339211 2.148301 7 C 1.520402 2.551189 2.762121 2.430340 3.460809 8 H 3.377437 3.908654 3.460809 2.148301 2.547279 9 H 2.169804 3.493992 3.858725 3.356220 4.289519 10 H 2.168715 2.950042 2.921763 2.839805 3.854881 11 H 2.950042 2.168715 1.125362 2.130613 2.855756 12 H 3.493992 2.169804 1.120798 2.157311 2.413885 13 H 2.161740 1.122573 2.157037 2.881525 3.555111 14 H 2.170366 1.121558 2.159001 3.425060 4.292706 15 H 1.122573 2.161740 3.294989 3.363221 4.284902 16 H 1.121558 2.170366 3.307190 3.843703 4.920911 6 7 8 9 10 6 C 0.000000 7 C 1.485762 0.000000 8 H 1.097203 2.222905 0.000000 9 H 2.157311 1.120798 2.413885 0.000000 10 H 2.130613 1.125362 2.855756 1.809561 0.000000 11 H 2.839804 2.921763 3.854881 4.033169 2.632129 12 H 3.356220 3.858725 4.289519 4.935906 4.033169 13 H 3.363222 3.294990 4.284904 4.097005 3.919676 14 H 3.843703 3.307190 4.920911 4.223778 3.423049 15 H 2.881525 2.157037 3.555111 2.387183 3.074361 16 H 3.425060 2.159001 4.292706 2.573851 2.395082 11 12 13 14 15 11 H 0.000000 12 H 1.809561 0.000000 13 H 3.074361 2.387183 0.000000 14 H 2.395082 2.573851 1.802079 0.000000 15 H 3.919676 4.097005 2.246154 2.889862 0.000000 16 H 3.423049 4.223778 2.889862 2.272246 1.802079 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): 4.7064642 4.6750985 2.6618093 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 145.4948350226 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) = -0.106237727161E-01 A.U. after 10 cycles Convg = 0.4219D-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 -0.000143759 -0.000061613 0.000496409 2 6 -0.000143762 0.000061572 0.000496411 3 6 -0.000040844 0.000855374 -0.001005508 4 6 0.000235213 0.000089519 0.000659508 5 1 0.000013522 -0.000066794 0.000197359 6 6 0.000235215 -0.000089482 0.000659480 7 6 -0.000040708 -0.000855349 -0.001005528 8 1 0.000013516 0.000066788 0.000197351 9 1 -0.000017849 0.000235179 -0.000235607 10 1 -0.000014693 -0.000322559 -0.000329900 11 1 -0.000014748 0.000322570 -0.000329909 12 1 -0.000017809 -0.000235194 -0.000235613 13 1 -0.000111632 -0.000033111 0.000135920 14 1 0.000079991 -0.000025276 0.000081852 15 1 -0.000111638 0.000033089 0.000135920 16 1 0.000079986 0.000025286 0.000081853 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005528 RMS 0.000349233 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.47254 # 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 -1.231918 -0.759653 -0.089098 2 6 0 -1.232043 0.759452 -0.089084 3 6 0 0.086853 1.389862 0.326950 4 6 0 1.244668 0.669495 -0.261137 5 1 0 2.067028 1.270413 -0.670183 6 6 0 1.244778 -0.669286 -0.261149 7 6 0 0.087081 -1.389853 0.326926 8 1 0 2.067237 -1.270062 -0.670206 9 1 0 0.095612 -2.469731 0.025362 10 1 0 0.176921 -1.355313 1.448218 11 1 0 0.176699 1.355316 1.448242 12 1 0 0.095207 2.469746 0.025406 13 1 0 -1.488237 1.120821 -1.120779 14 1 0 -2.038531 1.134178 0.594763 15 1 0 -1.488052 -1.121045 -1.120800 16 1 0 -2.038345 -1.134524 0.594741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519105 0.000000 3 C 2.555908 1.519864 0.000000 4 C 2.864531 2.484309 1.485029 0.000000 5 H 3.916871 3.388602 2.220278 1.097587 0.000000 6 C 2.484309 2.864532 2.434490 1.338782 2.146122 7 C 1.519864 2.555908 2.779715 2.434490 3.462865 8 H 3.388602 3.916871 3.462865 2.146122 2.540476 9 H 2.167903 3.493335 3.871368 3.355168 4.284734 10 H 2.168635 2.969968 2.966705 2.856891 3.867114 11 H 2.969968 2.168635 1.125416 2.129058 2.840472 12 H 3.493335 2.167903 1.121226 2.155057 2.410461 13 H 2.160150 1.122773 2.156203 2.900250 3.586826 14 H 2.169075 1.121824 2.157395 3.424601 4.298170 15 H 1.122773 2.160150 3.298630 3.378286 4.308216 16 H 1.121824 2.169075 3.310695 3.842549 4.923195 6 7 8 9 10 6 C 0.000000 7 C 1.485029 0.000000 8 H 1.097587 2.220278 0.000000 9 H 2.155057 1.121226 2.410461 0.000000 10 H 2.129058 1.125416 2.840472 1.809159 0.000000 11 H 2.856891 2.966705 3.867113 4.081929 2.710629 12 H 3.355168 3.871368 4.284734 4.939477 4.081929 13 H 3.378286 3.298631 4.308217 4.088311 3.937479 14 H 3.842549 3.310695 4.923194 4.226931 3.440084 15 H 2.900249 2.156203 3.586826 2.375002 3.070321 16 H 3.424601 2.157395 4.298169 2.580842 2.384234 11 12 13 14 15 11 H 0.000000 12 H 1.809159 0.000000 13 H 3.070321 2.375002 0.000000 14 H 2.384234 2.580842 1.801690 0.000000 15 H 3.937479 4.088310 2.241866 2.886557 0.000000 16 H 3.440085 4.226931 2.886557 2.268702 1.801690 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): 4.6925715 4.6752143 2.6449483 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 145.3974628923 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) = -0.108212736097E-01 A.U. after 10 cycles Convg = 0.3893D-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 -0.000064443 -0.000071022 0.000322432 2 6 -0.000064452 0.000071006 0.000322433 3 6 -0.000010484 0.000574457 -0.000614855 4 6 0.000120040 0.000098311 0.000442176 5 1 -0.000022746 -0.000054907 0.000139770 6 6 0.000120052 -0.000098295 0.000442165 7 6 -0.000010390 -0.000574445 -0.000614864 8 1 -0.000022753 0.000054899 0.000139768 9 1 -0.000009166 0.000252452 -0.000123784 10 1 -0.000018307 -0.000213932 -0.000319749 11 1 -0.000018344 0.000213935 -0.000319752 12 1 -0.000009125 -0.000252458 -0.000123788 13 1 -0.000062023 -0.000026879 0.000113732 14 1 0.000067085 -0.000020030 0.000040292 15 1 -0.000062027 0.000026867 0.000113733 16 1 0.000067081 0.000020041 0.000040292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614864 RMS 0.000234119 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.72201 # 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 -1.233677 -0.759495 -0.083306 2 6 0 -1.233801 0.759294 -0.083292 3 6 0 0.085992 1.398469 0.314301 4 6 0 1.247424 0.669286 -0.253673 5 1 0 2.079230 1.267120 -0.648929 6 6 0 1.247534 -0.669077 -0.253685 7 6 0 0.086221 -1.398460 0.314276 8 1 0 2.079438 -1.266767 -0.648951 9 1 0 0.093015 -2.470504 -0.015503 10 1 0 0.177412 -1.394809 1.436040 11 1 0 0.177184 1.394812 1.436065 12 1 0 0.092609 2.470519 -0.015459 13 1 0 -1.505609 1.118691 -1.111898 14 1 0 -2.032879 1.132446 0.610450 15 1 0 -1.505425 -1.118918 -1.111919 16 1 0 -2.032693 -1.132791 0.610429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518789 0.000000 3 C 2.560551 1.519368 0.000000 4 C 2.868153 2.488697 1.484327 0.000000 5 H 3.924595 3.399119 2.217671 1.097967 0.000000 6 C 2.488697 2.868153 2.438552 1.338363 2.144013 7 C 1.519368 2.560551 2.796929 2.438552 3.464847 8 H 3.399119 3.924595 3.464847 2.144013 2.533887 9 H 2.166162 3.492368 3.883010 3.353755 4.279733 10 H 2.168688 2.989992 3.011487 2.874116 3.879416 11 H 2.989993 2.168688 1.125470 2.127679 2.825117 12 H 3.492368 2.166162 1.121641 2.152855 2.407513 13 H 2.158595 1.122976 2.155345 2.918511 3.617657 14 H 2.167825 1.122072 2.155941 3.423684 4.302745 15 H 1.122976 2.158595 3.302112 3.392998 4.330968 16 H 1.122072 2.167825 3.314181 3.841006 4.924781 6 7 8 9 10 6 C 0.000000 7 C 1.484327 0.000000 8 H 1.097967 2.217671 0.000000 9 H 2.152855 1.121641 2.407513 0.000000 10 H 2.127679 1.125470 2.825117 1.808651 0.000000 11 H 2.874116 3.011487 3.879416 4.129746 2.789621 12 H 3.353755 3.883010 4.279733 4.941023 4.129746 13 H 3.392999 3.302113 4.330969 4.079216 3.955026 14 H 3.841006 3.314180 4.924781 4.229952 3.457456 15 H 2.918511 2.155345 3.617657 2.363032 3.065966 16 H 3.423685 2.155942 4.302745 2.588417 2.373784 11 12 13 14 15 11 H 0.000000 12 H 1.808651 0.000000 13 H 3.065966 2.363032 0.000000 14 H 2.373784 2.588417 1.801301 0.000000 15 H 3.955026 4.079216 2.237610 2.883298 0.000000 16 H 3.457457 4.229952 2.883297 2.265237 1.801301 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): 4.6785742 4.6758931 2.6288020 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 145.3038258967 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) = -0.109401376539E-01 A.U. after 10 cycles Convg = 0.3442D-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 -0.000007782 -0.000078121 0.000172589 2 6 -0.000007793 0.000078115 0.000172591 3 6 0.000014218 0.000337367 -0.000283603 4 6 0.000034057 0.000106044 0.000252890 5 1 -0.000051785 -0.000045495 0.000091174 6 6 0.000034073 -0.000106042 0.000252885 7 6 0.000014273 -0.000337360 -0.000283610 8 1 -0.000051792 0.000045484 0.000091173 9 1 -0.000002121 0.000262273 -0.000026579 10 1 -0.000021172 -0.000116361 -0.000306552 11 1 -0.000021191 0.000116364 -0.000306551 12 1 -0.000002078 -0.000262274 -0.000026586 13 1 -0.000021286 -0.000021560 0.000094894 14 1 0.000055835 -0.000015935 0.000005195 15 1 -0.000021289 0.000021555 0.000094894 16 1 0.000055833 0.000015944 0.000005195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337367 RMS 0.000145860 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 = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 5.97149 # 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 -1.235322 -0.759355 -0.077478 2 6 0 -1.235447 0.759153 -0.077464 3 6 0 0.085142 1.406815 0.301567 4 6 0 1.250057 0.669083 -0.246123 5 1 0 2.090925 1.263958 -0.627459 6 6 0 1.250167 -0.668873 -0.246135 7 6 0 0.085373 -1.406806 0.301542 8 1 0 2.091132 -1.263604 -0.627482 9 1 0 0.090550 -2.470208 -0.056398 10 1 0 0.177803 -1.434283 1.422936 11 1 0 0.177568 1.434288 1.422962 12 1 0 0.090145 2.470224 -0.056354 13 1 0 -1.522833 1.116609 -1.102728 14 1 0 -2.026921 1.130747 0.626139 15 1 0 -1.522648 -1.116839 -1.102749 16 1 0 -2.026736 -1.131091 0.626118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518508 0.000000 3 C 2.565071 1.518909 0.000000 4 C 2.871582 2.492847 1.483657 0.000000 5 H 3.931945 3.409116 2.215098 1.098341 0.000000 6 C 2.492847 2.871582 2.442486 1.337956 2.141989 7 C 1.518909 2.565071 2.813620 2.442486 3.466736 8 H 3.409115 3.931945 3.466736 2.141989 2.527561 9 H 2.164579 3.491058 3.893517 3.351955 4.274530 10 H 2.168800 3.009924 3.055797 2.891304 3.891614 11 H 3.009924 2.168800 1.125533 2.126409 2.809657 12 H 3.491058 2.164579 1.122040 2.150702 2.405070 13 H 2.157091 1.123179 2.154495 2.936489 3.647853 14 H 2.166609 1.122307 2.154617 3.422362 4.306496 15 H 1.123179 2.157091 3.305438 3.407524 4.353390 16 H 1.122307 2.166609 3.317579 3.839115 4.925733 6 7 8 9 10 6 C 0.000000 7 C 1.483657 0.000000 8 H 1.098341 2.215098 0.000000 9 H 2.150702 1.122040 2.405070 0.000000 10 H 2.126409 1.125533 2.809657 1.808088 0.000000 11 H 2.891304 3.055797 3.891614 4.176262 2.868571 12 H 3.351955 3.893517 4.274530 4.940433 4.176262 13 H 3.407525 3.305438 4.353391 4.069775 3.972178 14 H 3.839115 3.317579 4.925733 4.232780 3.474921 15 H 2.936488 2.154495 3.647853 2.351355 3.061273 16 H 3.422362 2.154617 4.306496 2.596529 2.363649 11 12 13 14 15 11 H 0.000000 12 H 1.808088 0.000000 13 H 3.061273 2.351355 0.000000 14 H 2.363649 2.596529 1.800913 0.000000 15 H 3.972178 4.069774 2.233447 2.880102 0.000000 16 H 3.474922 4.232780 2.880102 2.261839 1.800913 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): 4.6768477 4.6648078 2.6133401 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 145.2140363016 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) = -0.109916496050E-01 A.U. after 10 cycles Convg = 0.3838D-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 0.000033982 -0.000083549 0.000042237 2 6 0.000033968 0.000083556 0.000042238 3 6 0.000034665 0.000141318 0.000000985 4 6 -0.000032296 0.000112858 0.000086617 5 1 -0.000075529 -0.000038184 0.000049218 6 6 -0.000032279 -0.000112863 0.000086608 7 6 0.000034689 -0.000141311 0.000000981 8 1 -0.000075536 0.000038171 0.000049217 9 1 0.000003547 0.000265912 0.000058011 10 1 -0.000023297 -0.000030155 -0.000290459 11 1 -0.000023303 0.000030155 -0.000290463 12 1 0.000003591 -0.000265917 0.000058009 13 1 0.000013059 -0.000017164 0.000078603 14 1 0.000045844 -0.000012729 -0.000025203 15 1 0.000013054 0.000017164 0.000078601 16 1 0.000045841 0.000012737 -0.000025200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290463 RMS 0.000098194 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 = 0.24952 NET REACTION COORDINATE UP TO THIS POINT = 6.22101 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000846 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 -1.497843 -0.684682 -0.254447 2 6 0 -1.497930 0.684464 -0.254420 3 6 0 0.373559 1.418836 0.520431 4 6 0 1.226804 0.703798 -0.280689 5 1 0 1.810387 1.220182 -1.060045 6 6 0 1.226947 -0.703575 -0.280646 7 6 0 0.373800 -1.418824 0.520406 8 1 0 1.810575 -1.219855 -1.060042 9 1 0 0.250058 -2.500918 0.376730 10 1 0 0.048869 -1.043170 1.502897 11 1 0 0.048750 1.043146 1.502951 12 1 0 0.249554 2.500906 0.376771 13 1 0 -1.315576 1.244595 -1.183147 14 1 0 -2.016146 1.244573 0.538357 15 1 0 -1.315453 -1.244778 -1.183188 16 1 0 -2.015923 -1.244883 0.538350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369146 0.000000 3 C 2.920166 2.154569 0.000000 4 C 3.058147 2.724929 1.371532 0.000000 5 H 3.901522 3.446881 2.145191 1.102097 0.000000 6 C 2.724981 3.058153 2.423763 1.407373 2.156086 7 C 2.154625 2.920198 2.837660 2.423818 3.394991 8 H 3.446886 3.901496 3.394938 2.156066 2.440036 9 H 2.598511 3.687882 3.924331 3.414152 4.283168 10 H 2.368352 2.909548 2.670606 2.760544 3.846346 11 H 2.909603 2.368380 1.100903 2.164333 3.115068 12 H 3.687791 2.598377 1.098586 2.148690 2.478083 13 H 2.148910 1.099788 2.405352 2.751470 3.128481 14 H 2.149233 1.100347 2.396117 3.388214 4.147027 15 H 1.099787 2.148926 3.584679 3.327841 3.982721 16 H 1.100346 2.149228 3.578456 3.870848 4.824112 6 7 8 9 10 6 C 0.000000 7 C 1.371541 0.000000 8 H 1.102100 2.145164 0.000000 9 H 2.148696 1.098582 2.478033 0.000000 10 H 2.164305 1.100901 3.115041 1.853041 0.000000 11 H 2.760507 2.670646 3.846314 3.724150 2.086316 12 H 3.414117 3.924328 4.283139 5.001824 3.724098 13 H 3.327807 3.584674 3.982648 4.348942 3.782910 14 H 3.870878 3.578526 4.824114 4.380698 3.229302 15 H 2.751596 2.405432 3.128552 2.542058 3.019449 16 H 3.388211 2.396112 4.146996 2.595846 2.287882 11 12 13 14 15 11 H 0.000000 12 H 1.853015 0.000000 13 H 3.019452 2.541907 0.000000 14 H 2.287971 2.595742 1.858595 0.000000 15 H 3.782987 4.348892 2.489372 3.106695 0.000000 16 H 3.229305 4.380574 3.106693 2.489456 1.858589 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): 4.3623771 3.8229249 2.4375475 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 142.0960006574 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) = 0.110703219371 A.U. after 15 cycles Convg = 0.7030D-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=3.17D-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 -0.010504646 0.002907080 -0.004196583 2 6 -0.010506919 -0.002911502 -0.004202625 3 6 0.010448570 0.003589583 0.003658995 4 6 -0.000542571 0.002687836 0.000899267 5 1 -0.000324700 -0.000177607 -0.000316347 6 6 -0.000554669 -0.002705970 0.000878684 7 6 0.010461039 -0.003563557 0.003655128 8 1 -0.000319255 0.000177494 -0.000313690 9 1 0.000343577 -0.000174991 0.000214860 10 1 -0.000616842 0.000078069 -0.000732059 11 1 -0.000615718 -0.000083290 -0.000735407 12 1 0.000346570 0.000175949 0.000215138 13 1 0.000547313 0.000015820 0.000422716 14 1 0.000645041 0.000031233 0.000064322 15 1 0.000551329 -0.000014244 0.000424026 16 1 0.000641881 -0.000031903 0.000063574 ------------------------------------------------------------------- Cartesian Forces: Max 0.010506919 RMS 0.003431239 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: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 0.24942 # 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 -1.513958 -0.679356 -0.260848 2 6 0 -1.514050 0.679133 -0.260828 3 6 0 0.389968 1.424297 0.525487 4 6 0 1.225757 0.708133 -0.279082 5 1 0 1.805255 1.217493 -1.066248 6 6 0 1.225893 -0.707925 -0.279065 7 6 0 0.390215 -1.424263 0.525462 8 1 0 1.805500 -1.217177 -1.066223 9 1 0 0.257215 -2.504810 0.380827 10 1 0 0.036613 -1.040362 1.494357 11 1 0 0.036487 1.040304 1.494390 12 1 0 0.256746 2.504820 0.380879 13 1 0 -1.305515 1.247091 -1.178941 14 1 0 -2.007027 1.247267 0.541879 15 1 0 -1.305341 -1.247266 -1.178971 16 1 0 -2.006833 -1.247582 0.541855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358488 0.000000 3 C 2.944250 2.190627 0.000000 4 C 3.071075 2.740022 1.363366 0.000000 5 H 3.906902 3.457792 2.139960 1.102223 0.000000 6 C 2.740061 3.071083 2.427436 1.416058 2.159294 7 C 2.190673 2.944275 2.848560 2.427455 3.393340 8 H 3.457844 3.906925 3.393325 2.159285 2.434670 9 H 2.623183 3.699540 3.934010 3.420024 4.283223 10 H 2.369671 2.905494 2.671725 2.759780 3.844828 11 H 2.905507 2.369684 1.100533 2.160996 3.117179 12 H 3.699484 2.623098 1.098267 2.145371 2.479772 13 H 2.144187 1.099543 2.410630 2.739993 3.112952 14 H 2.144613 1.100064 2.403579 3.378689 4.137688 15 H 1.099542 2.144192 3.593953 3.322626 3.970334 16 H 1.100063 2.144613 3.589409 3.866316 4.816078 6 7 8 9 10 6 C 0.000000 7 C 1.363365 0.000000 8 H 1.102224 2.139948 0.000000 9 H 2.145366 1.098267 2.479746 0.000000 10 H 2.161002 1.100532 3.117177 1.852895 0.000000 11 H 2.759735 2.671710 3.844784 3.722442 2.080666 12 H 3.420015 3.934007 4.283223 5.009630 3.722446 13 H 3.322633 3.593971 3.970358 4.353363 3.765670 14 H 3.866329 3.589445 4.816102 4.385296 3.211998 15 H 2.740048 2.410670 3.113029 2.540860 2.998388 16 H 3.378707 2.403607 4.137720 2.594700 2.264039 11 12 13 14 15 11 H 0.000000 12 H 1.852898 0.000000 13 H 2.998405 2.540783 0.000000 14 H 2.264081 2.594616 1.858316 0.000000 15 H 3.765679 4.353320 2.494357 3.110689 0.000000 16 H 3.211993 4.385228 3.110688 2.494849 1.858315 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): 4.3436093 3.7829074 2.4180956 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 141.9501325372 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) = 0.108373115267 A.U. after 12 cycles Convg = 0.9271D-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 -0.016614661 0.003983825 -0.006609474 2 6 -0.016618134 -0.003987491 -0.006611292 3 6 0.016277890 0.005900501 0.005808884 4 6 -0.000566787 0.003600359 0.001179878 5 1 -0.000428986 -0.000256708 -0.000493050 6 6 -0.000567567 -0.003603448 0.001172069 7 6 0.016277766 -0.005894263 0.005808460 8 1 -0.000428063 0.000256166 -0.000493152 9 1 0.000742476 -0.000370033 0.000420041 10 1 -0.000875107 0.000106998 -0.000908763 11 1 -0.000875634 -0.000106720 -0.000909225 12 1 0.000743248 0.000370728 0.000420226 13 1 0.000728651 0.000094719 0.000480423 14 1 0.000737918 0.000119063 0.000126896 15 1 0.000729694 -0.000094321 0.000481168 16 1 0.000737296 -0.000119374 0.000126910 ------------------------------------------------------------------- Cartesian Forces: Max 0.016618134 RMS 0.005354754 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: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 0.49875 # 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 -1.530563 -0.675240 -0.267418 2 6 0 -1.530658 0.675013 -0.267400 3 6 0 0.406273 1.430237 0.531079 4 6 0 1.225211 0.711719 -0.277889 5 1 0 1.800777 1.214729 -1.072188 6 6 0 1.225346 -0.711513 -0.277878 7 6 0 0.406520 -1.430198 0.531054 8 1 0 1.801027 -1.214416 -1.072163 9 1 0 0.267393 -2.509681 0.386269 10 1 0 0.026269 -1.038710 1.486368 11 1 0 0.026138 1.038654 1.486401 12 1 0 0.266931 2.509695 0.386321 13 1 0 -1.297445 1.249272 -1.175345 14 1 0 -2.000374 1.249634 0.544248 15 1 0 -1.297262 -1.249446 -1.175373 16 1 0 -2.000182 -1.249949 0.544222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350253 0.000000 3 C 2.970179 2.227023 0.000000 4 C 3.085134 2.756133 1.356966 0.000000 5 H 3.913753 3.469501 2.135779 1.102364 0.000000 6 C 2.756168 3.085146 2.431540 1.423232 2.161587 7 C 2.227063 2.970202 2.860435 2.431553 3.392635 8 H 3.469556 3.913784 3.392626 2.161581 2.429145 9 H 2.650496 3.715178 3.945023 3.425775 4.283642 10 H 2.373099 2.904577 2.674449 2.759359 3.843576 11 H 2.904587 2.373113 1.100218 2.158097 3.118770 12 H 3.715127 2.650422 1.097999 2.142940 2.481304 13 H 2.140659 1.099330 2.418117 2.730968 3.100131 14 H 2.141182 1.099815 2.413450 3.371892 4.130718 15 H 1.099329 2.140662 3.604818 3.318812 3.959880 16 H 1.099815 2.141183 3.602026 3.863569 4.809855 6 7 8 9 10 6 C 0.000000 7 C 1.356966 0.000000 8 H 1.102365 2.135771 0.000000 9 H 2.142935 1.097999 2.481283 0.000000 10 H 2.158103 1.100218 3.118769 1.852597 0.000000 11 H 2.759323 2.674436 3.843541 3.722791 2.077364 12 H 3.425770 3.945021 4.283647 5.019376 3.722795 13 H 3.318826 3.604838 3.959916 4.360859 3.751240 14 H 3.863581 3.602056 4.809883 4.393196 3.198654 15 H 2.731011 2.418148 3.100205 2.544615 2.980102 16 H 3.371912 2.413478 4.130757 2.598802 2.244719 11 12 13 14 15 11 H 0.000000 12 H 1.852598 0.000000 13 H 2.980122 2.544551 0.000000 14 H 2.244752 2.598724 1.857716 0.000000 15 H 3.751244 4.360818 2.498718 3.113978 0.000000 16 H 3.198652 4.393138 3.113978 2.499583 1.857715 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): 4.3218923 3.7393248 2.3966969 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 141.7683356409 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) = 0.105387107682 A.U. after 12 cycles Convg = 0.3355D-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 -0.019249243 0.003392609 -0.007617405 2 6 -0.019252282 -0.003396552 -0.007619248 3 6 0.018317285 0.007122835 0.006976741 4 6 -0.000158376 0.003356861 0.000967969 5 1 -0.000406009 -0.000284200 -0.000531932 6 6 -0.000158802 -0.003359122 0.000962765 7 6 0.018316944 -0.007117126 0.006975805 8 1 -0.000405717 0.000283951 -0.000532073 9 1 0.001160726 -0.000527235 0.000612808 10 1 -0.000797022 0.000018204 -0.000885164 11 1 -0.000797498 -0.000017918 -0.000885242 12 1 0.001161241 0.000527691 0.000612748 13 1 0.000605131 0.000102179 0.000420360 14 1 0.000528980 0.000133788 0.000060686 15 1 0.000605817 -0.000102098 0.000420598 16 1 0.000528828 -0.000133868 0.000060584 ------------------------------------------------------------------- Cartesian Forces: Max 0.019252282 RMS 0.006096690 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: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 0.74809 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.547527 -0.672258 -0.274091 2 6 0 -1.547625 0.672028 -0.274075 3 6 0 0.422379 1.436543 0.537078 4 6 0 1.225137 0.714584 -0.277055 5 1 0 1.797100 1.211953 -1.077705 6 6 0 1.225272 -0.714380 -0.277048 7 6 0 0.422626 -1.436500 0.537052 8 1 0 1.797351 -1.211642 -1.077682 9 1 0 0.281188 -2.515594 0.393261 10 1 0 0.018298 -1.038450 1.479345 11 1 0 0.018163 1.038397 1.479379 12 1 0 0.280730 2.515613 0.393312 13 1 0 -1.291983 1.251075 -1.172649 14 1 0 -1.996860 1.251648 0.545244 15 1 0 -1.291794 -1.251248 -1.172675 16 1 0 -1.996668 -1.251964 0.545218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344286 0.000000 3 C 2.997594 2.263486 0.000000 4 C 3.100162 2.773089 1.352204 0.000000 5 H 3.922063 3.482028 2.132561 1.102524 0.000000 6 C 2.773121 3.100176 2.435961 1.428964 2.163053 7 C 2.263520 2.997616 2.873043 2.435971 3.392775 8 H 3.482083 3.922099 3.392769 2.163049 2.423596 9 H 2.680942 3.735081 3.957273 3.431387 4.284430 10 H 2.379170 2.907290 2.678944 2.759444 3.842780 11 H 2.907298 2.379184 1.099929 2.155621 3.119842 12 H 3.735033 2.680875 1.097782 2.141262 2.482498 13 H 2.138204 1.099129 2.428292 2.725033 3.090789 14 H 2.138837 1.099570 2.426308 3.368364 4.126702 15 H 1.099128 2.138206 3.617439 3.316862 3.951916 16 H 1.099570 2.138837 3.616618 3.863091 4.805979 6 7 8 9 10 6 C 0.000000 7 C 1.352204 0.000000 8 H 1.102524 2.132556 0.000000 9 H 2.141258 1.097782 2.482482 0.000000 10 H 2.155626 1.099928 3.119842 1.852200 0.000000 11 H 2.759415 2.678934 3.842753 3.725545 2.076847 12 H 3.431384 3.957271 4.284437 5.031208 3.725548 13 H 3.316879 3.617460 3.951959 4.372041 3.740567 14 H 3.863102 3.616644 4.806009 4.405078 3.190291 15 H 2.725068 2.428316 3.090859 2.554408 2.965609 16 H 3.368385 2.426336 4.126743 2.609306 2.231204 11 12 13 14 15 11 H 0.000000 12 H 1.852201 0.000000 13 H 2.965631 2.554352 0.000000 14 H 2.231232 2.609235 1.856881 0.000000 15 H 3.740568 4.372001 2.502323 3.116545 0.000000 16 H 3.190290 4.405026 3.116545 2.503612 1.856880 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): 4.2977106 3.6925455 2.3735768 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 141.5506014702 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) = 0.102234004434 A.U. after 11 cycles Convg = 0.8805D-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 -0.019518829 0.002372041 -0.007676039 2 6 -0.019521456 -0.002375909 -0.007677407 3 6 0.018079617 0.007375079 0.007237398 4 6 0.000277781 0.002661756 0.000660732 5 1 -0.000319782 -0.000277508 -0.000486270 6 6 0.000277469 -0.002663263 0.000657061 7 6 0.018079275 -0.007370232 0.007236364 8 1 -0.000319745 0.000277360 -0.000486497 9 1 0.001519347 -0.000624931 0.000760492 10 1 -0.000571381 -0.000108551 -0.000742656 11 1 -0.000571744 0.000108877 -0.000742649 12 1 0.001519681 0.000625353 0.000760342 13 1 0.000341925 0.000083943 0.000298934 14 1 0.000192738 0.000120158 -0.000049441 15 1 0.000342352 -0.000083929 0.000299087 16 1 0.000192751 -0.000120247 -0.000049453 ------------------------------------------------------------------- Cartesian Forces: Max 0.019521456 RMS 0.006095252 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= -0.0027860630 Current lowest Hessian eigenvalue = 0.0001581207 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: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 0.99742 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.564684 -0.670177 -0.280789 2 6 0 -1.564783 0.669944 -0.280773 3 6 0 0.438220 1.443011 0.543287 4 6 0 1.225444 0.716823 -0.276484 5 1 0 1.794322 1.209220 -1.082634 6 6 0 1.225579 -0.716620 -0.276480 7 6 0 0.438466 -1.442964 0.543261 8 1 0 1.794573 -1.208910 -1.082613 9 1 0 0.298809 -2.522436 0.401803 10 1 0 0.012762 -1.039637 1.473506 11 1 0 0.012623 1.039587 1.473540 12 1 0 0.298354 2.522459 0.401852 13 1 0 -1.289396 1.252518 -1.170971 14 1 0 -1.996741 1.253326 0.544830 15 1 0 -1.289202 -1.252691 -1.170996 16 1 0 -1.996549 -1.253643 0.544803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340121 0.000000 3 C 3.025936 2.299724 0.000000 4 C 3.115863 2.790625 1.348739 0.000000 5 H 3.931667 3.495338 2.130092 1.102703 0.000000 6 C 2.790653 3.115879 2.440484 1.433443 2.163842 7 C 2.299754 3.025958 2.885975 2.440491 3.393517 8 H 3.495392 3.931706 3.393514 2.163840 2.418130 9 H 2.714664 3.759012 3.970419 3.436790 4.285483 10 H 2.387967 2.913557 2.685120 2.760112 3.842547 11 H 2.913565 2.387983 1.099661 2.153531 3.120457 12 H 3.758967 2.714603 1.097622 2.140083 2.483187 13 H 2.136578 1.098946 2.441234 2.722406 3.085286 14 H 2.137330 1.099337 2.442338 3.368215 4.125862 15 H 1.098946 2.136578 3.631745 3.317015 3.946763 16 H 1.099337 2.137331 3.633187 3.865034 4.804679 6 7 8 9 10 6 C 0.000000 7 C 1.348739 0.000000 8 H 1.102703 2.130088 0.000000 9 H 2.140080 1.097622 2.483174 0.000000 10 H 2.153536 1.099660 3.120457 1.851773 0.000000 11 H 2.760090 2.685111 3.842526 3.730755 2.079225 12 H 3.436789 3.970417 4.285490 5.044895 3.730756 13 H 3.317035 3.631765 3.946809 4.387059 3.734013 14 H 3.865046 3.633210 4.804710 4.421129 3.187197 15 H 2.722436 2.441254 3.085352 2.570550 2.955317 16 H 3.368235 2.442364 4.125905 2.626586 2.223874 11 12 13 14 15 11 H 0.000000 12 H 1.851774 0.000000 13 H 2.955339 2.570500 0.000000 14 H 2.223900 2.626519 1.855885 0.000000 15 H 3.734014 4.387020 2.505209 3.118460 0.000000 16 H 3.187197 4.421081 3.118459 2.506968 1.855884 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): 4.2720757 3.6433818 2.3492100 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 141.3027575837 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) = 0.991889566744E-01 A.U. after 11 cycles Convg = 0.5928D-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 -0.018416850 0.001497004 -0.007180658 2 6 -0.018418967 -0.001500570 -0.007181662 3 6 0.016681461 0.006962884 0.006858675 4 6 0.000587018 0.001937578 0.000424143 5 1 -0.000213031 -0.000251235 -0.000398231 6 6 0.000586685 -0.001938589 0.000421427 7 6 0.016681278 -0.006958804 0.006857765 8 1 -0.000213115 0.000251155 -0.000398473 9 1 0.001767978 -0.000655492 0.000846671 10 1 -0.000329842 -0.000223631 -0.000564156 11 1 -0.000330122 0.000223936 -0.000564119 12 1 0.001768206 0.000655906 0.000846509 13 1 0.000062082 0.000059435 0.000168290 14 1 -0.000137615 0.000097208 -0.000152298 15 1 0.000062362 -0.000059470 0.000168390 16 1 -0.000137530 -0.000097314 -0.000152273 ------------------------------------------------------------------- Cartesian Forces: Max 0.018418967 RMS 0.005686883 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: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 1.24676 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.581895 -0.668743 -0.287436 2 6 0 -1.581996 0.668506 -0.287421 3 6 0 0.453759 1.449455 0.549530 4 6 0 1.226049 0.718552 -0.276080 5 1 0 1.792522 1.206577 -1.086835 6 6 0 1.226183 -0.718350 -0.276078 7 6 0 0.454005 -1.449404 0.549502 8 1 0 1.792771 -1.206268 -1.086817 9 1 0 0.320137 -2.529981 0.411739 10 1 0 0.009426 -1.042191 1.468869 11 1 0 0.009284 1.042144 1.468904 12 1 0 0.319684 2.530009 0.411786 13 1 0 -1.289665 1.253639 -1.170312 14 1 0 -1.999940 1.254695 0.543107 15 1 0 -1.289469 -1.253813 -1.170336 16 1 0 -1.999746 -1.255013 0.543081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337249 0.000000 3 C 3.054695 2.335523 0.000000 4 C 3.131974 2.808513 1.346210 0.000000 5 H 3.942404 3.509409 2.128136 1.102898 0.000000 6 C 2.808539 3.131991 2.444923 1.436902 2.164119 7 C 2.335549 3.054715 2.898859 2.444928 3.394622 8 H 3.509461 3.942444 3.394621 2.164117 2.412846 9 H 2.751504 3.786456 3.984062 3.441909 4.286666 10 H 2.399244 2.922955 2.692753 2.761383 3.842917 11 H 2.922963 2.399261 1.099413 2.151789 3.120701 12 H 3.786413 2.751449 1.097518 2.139166 2.483261 13 H 2.135514 1.098787 2.456771 2.723010 3.083676 14 H 2.136393 1.099123 2.461424 3.371278 4.128170 15 H 1.098787 2.135514 3.647525 3.319299 3.944510 16 H 1.099123 2.136393 3.651558 3.869333 4.805970 6 7 8 9 10 6 C 0.000000 7 C 1.346210 0.000000 8 H 1.102898 2.128133 0.000000 9 H 2.139163 1.097518 2.483251 0.000000 10 H 2.151793 1.099413 3.120701 1.851373 0.000000 11 H 2.761367 2.692748 3.842902 3.738222 2.084336 12 H 3.441908 3.984060 4.286673 5.059990 3.738221 13 H 3.319320 3.647545 3.944557 4.405692 3.731454 14 H 3.869346 3.651580 4.806001 4.441147 3.189086 15 H 2.723035 2.456787 3.083738 2.592758 2.949121 16 H 3.371298 2.461448 4.128212 2.650406 2.222420 11 12 13 14 15 11 H 0.000000 12 H 1.851374 0.000000 13 H 2.949145 2.592712 0.000000 14 H 2.222444 2.650344 1.854803 0.000000 15 H 3.731456 4.405654 2.507452 3.119818 0.000000 16 H 3.189088 4.441102 3.119818 2.509708 1.854802 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): 4.2459994 3.5926695 2.3240674 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 141.0323383764 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) = 0.963870845158E-01 A.U. after 11 cycles Convg = 0.4407D-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 -0.016650870 0.000905632 -0.006413635 2 6 -0.016652468 -0.000908792 -0.006414350 3 6 0.014809219 0.006191932 0.006127011 4 6 0.000762001 0.001345193 0.000284120 5 1 -0.000109117 -0.000216305 -0.000297934 6 6 0.000761624 -0.001345853 0.000282071 7 6 0.014809209 -0.006188552 0.006126303 8 1 -0.000109256 0.000216271 -0.000298163 9 1 0.001886945 -0.000625516 0.000869793 10 1 -0.000139527 -0.000303244 -0.000402826 11 1 -0.000139747 0.000303506 -0.000402785 12 1 0.001887104 0.000625917 0.000869650 13 1 -0.000165666 0.000038060 0.000058143 14 1 -0.000392039 0.000074009 -0.000222823 15 1 -0.000165479 -0.000038128 0.000058211 16 1 -0.000391932 -0.000074131 -0.000222785 ------------------------------------------------------------------- Cartesian Forces: Max 0.016652468 RMS 0.005091866 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: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 1.49613 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.599080 -0.667740 -0.293976 2 6 0 -1.599183 0.667500 -0.293962 3 6 0 0.468992 1.455736 0.555674 4 6 0 1.226893 0.719880 -0.275767 5 1 0 1.791757 1.204059 -1.090220 6 6 0 1.227027 -0.719679 -0.275767 7 6 0 0.469238 -1.455681 0.555646 8 1 0 1.792004 -1.203751 -1.090205 9 1 0 0.344747 -2.537940 0.422802 10 1 0 0.007848 -1.045924 1.465276 11 1 0 0.007703 1.045880 1.465311 12 1 0 0.344296 2.537973 0.422847 13 1 0 -1.292536 1.254491 -1.170573 14 1 0 -2.006124 1.255789 0.540285 15 1 0 -1.292338 -1.254666 -1.170597 16 1 0 -2.005929 -1.256108 0.540260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335240 0.000000 3 C 3.083501 2.370768 0.000000 4 C 3.148324 2.826619 1.344318 0.000000 5 H 3.954164 3.524258 2.126503 1.103102 0.000000 6 C 2.826643 3.148342 2.449151 1.439559 2.164029 7 C 2.370791 3.083520 2.911417 2.449154 3.395902 8 H 3.524307 3.954204 3.395902 2.164028 2.407810 9 H 2.791036 3.816734 3.997817 3.446676 4.287847 10 H 2.412510 2.934840 2.701542 2.763216 3.843867 11 H 2.934848 2.412528 1.099185 2.150361 3.120674 12 H 3.816692 2.790984 1.097465 2.138340 2.482708 13 H 2.134798 1.098653 2.474553 2.726538 3.085751 14 H 2.135799 1.098932 2.483227 3.377208 4.133415 15 H 1.098653 2.134799 3.664502 3.323564 3.945051 16 H 1.098932 2.135799 3.671454 3.875767 4.809710 6 7 8 9 10 6 C 0.000000 7 C 1.344318 0.000000 8 H 1.103102 2.126501 0.000000 9 H 2.138338 1.097465 2.482701 0.000000 10 H 2.150364 1.099185 3.120674 1.851044 0.000000 11 H 2.763205 2.701539 3.843856 3.747557 2.091804 12 H 3.446675 3.997814 4.287853 5.075913 3.747555 13 H 3.323586 3.664521 3.945098 4.427423 3.732373 14 H 3.875781 3.671474 4.809741 4.464613 3.195242 15 H 2.726560 2.474565 3.085810 2.620259 2.946503 16 H 3.377227 2.483248 4.133456 2.680031 2.226012 11 12 13 14 15 11 H 0.000000 12 H 1.851045 0.000000 13 H 2.946528 2.620216 0.000000 14 H 2.226036 2.679974 1.853711 0.000000 15 H 3.732376 4.427386 2.509157 3.120735 0.000000 16 H 3.195244 4.464571 3.120735 2.511897 1.853711 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): 4.2203071 3.5410939 2.2985251 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 140.7466489776 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) = 0.938833445105E-01 A.U. after 11 cycles Convg = 0.3489D-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 -0.014668605 0.000547840 -0.005556167 2 6 -0.014669740 -0.000550573 -0.005556660 3 6 0.012841498 0.005293341 0.005266268 4 6 0.000851234 0.000908883 0.000214300 5 1 -0.000019236 -0.000180072 -0.000203951 6 6 0.000850823 -0.000909284 0.000212751 7 6 0.012841630 -0.005290577 0.005265768 8 1 -0.000019393 0.000180068 -0.000204153 9 1 0.001882901 -0.000550884 0.000839479 10 1 -0.000016777 -0.000343048 -0.000281654 11 1 -0.000016954 0.000343257 -0.000281621 12 1 0.001883013 0.000551262 0.000839368 13 1 -0.000318474 0.000022376 -0.000020069 14 1 -0.000551836 0.000053682 -0.000256837 15 1 -0.000318349 -0.000022460 -0.000020022 16 1 -0.000551734 -0.000053811 -0.000256800 ------------------------------------------------------------------- Cartesian Forces: Max 0.014669740 RMS 0.004443624 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: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 1.74553 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.616225 -0.667014 -0.300372 2 6 0 -1.616329 0.666772 -0.300359 3 6 0 0.483938 1.461768 0.561643 4 6 0 1.227964 0.720901 -0.275490 5 1 0 1.792068 1.201682 -1.092760 6 6 0 1.228098 -0.720699 -0.275492 7 6 0 0.484185 -1.461710 0.561615 8 1 0 1.792313 -1.201373 -1.092748 9 1 0 0.371997 -2.546006 0.434663 10 1 0 0.007531 -1.050589 1.462465 11 1 0 0.007384 1.050547 1.462501 12 1 0 0.371548 2.546045 0.434707 13 1 0 -1.297629 1.255130 -1.171598 14 1 0 -2.014849 1.256639 0.536618 15 1 0 -1.297429 -1.255307 -1.171621 16 1 0 -2.014652 -1.256961 0.536593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333786 0.000000 3 C 3.112149 2.405450 0.000000 4 C 3.164860 2.844917 1.342852 0.000000 5 H 3.966908 3.539943 2.125064 1.103310 0.000000 6 C 2.844938 3.164879 2.453106 1.441600 2.163686 7 C 2.405469 3.112168 2.923478 2.453109 3.397230 8 H 3.539990 3.966949 3.397230 2.163686 2.403055 9 H 2.832652 3.849109 4.011347 3.451040 4.288914 10 H 2.427202 2.948525 2.711159 2.765524 3.845318 11 H 2.948533 2.427222 1.098977 2.149209 3.120464 12 H 3.849069 2.832603 1.097452 2.137518 2.481601 13 H 2.134287 1.098542 2.494154 2.732587 3.091164 14 H 2.135391 1.098768 2.507317 3.385612 4.141317 15 H 1.098542 2.134287 3.682386 3.329573 3.948164 16 H 1.098768 2.135391 3.692569 3.884067 4.815686 6 7 8 9 10 6 C 0.000000 7 C 1.342852 0.000000 8 H 1.103310 2.125063 0.000000 9 H 2.137516 1.097452 2.481596 0.000000 10 H 2.149211 1.098977 3.120464 1.850807 0.000000 11 H 2.765516 2.711157 3.845311 3.758270 2.101136 12 H 3.451040 4.011345 4.288920 5.092051 3.758267 13 H 3.329595 3.682405 3.948210 4.451558 3.736051 14 H 3.884082 3.692589 4.815718 4.490828 3.204764 15 H 2.732607 2.494165 3.091219 2.651988 2.946735 16 H 3.385630 2.507336 4.141356 2.714429 2.233620 11 12 13 14 15 11 H 0.000000 12 H 1.850807 0.000000 13 H 2.946760 2.651948 0.000000 14 H 2.233643 2.714376 1.852677 0.000000 15 H 3.736055 4.451522 2.510437 3.121321 0.000000 16 H 3.204767 4.490788 3.121321 2.513600 1.852676 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): 4.1955803 3.4891029 2.2728253 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 140.4515676128 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) = 0.916895611396E-01 A.U. after 11 cycles Convg = 0.3933D-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 -0.012723055 0.000340060 -0.004712938 2 6 -0.012723819 -0.000342390 -0.004713268 3 6 0.010967359 0.004405404 0.004412482 4 6 0.000905016 0.000605275 0.000186284 5 1 0.000052176 -0.000146818 -0.000125553 6 6 0.000904593 -0.000605482 0.000185126 7 6 0.010967580 -0.004403161 0.004412156 8 1 0.000052018 0.000146834 -0.000125723 9 1 0.001779387 -0.000451118 0.000770669 10 1 0.000050120 -0.000349314 -0.000201541 11 1 0.000049973 0.000349470 -0.000201524 12 1 0.001779469 0.000451460 0.000770591 13 1 -0.000401658 0.000011829 -0.000067020 14 1 -0.000628834 0.000036956 -0.000261392 15 1 -0.000401576 -0.000011919 -0.000066989 16 1 -0.000628750 -0.000037085 -0.000261362 ------------------------------------------------------------------- Cartesian Forces: Max 0.012723819 RMS 0.003815468 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: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 1.99495 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.633371 -0.666465 -0.306606 2 6 0 -1.633476 0.666219 -0.306593 3 6 0 0.498633 1.467501 0.567395 4 6 0 1.229298 0.721687 -0.275209 5 1 0 1.793475 1.199443 -1.094481 6 6 0 1.229431 -0.721486 -0.275212 7 6 0 0.498879 -1.467440 0.567366 8 1 0 1.793718 -1.199134 -1.094472 9 1 0 0.401128 -2.553896 0.446976 10 1 0 0.008058 -1.055929 1.460165 11 1 0 0.007909 1.055890 1.460201 12 1 0 0.400679 2.553940 0.447019 13 1 0 -1.304547 1.255608 -1.173209 14 1 0 -2.025683 1.257276 0.532344 15 1 0 -1.304346 -1.255786 -1.173232 16 1 0 -2.025486 -1.257599 0.532319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332685 0.000000 3 C 3.140562 2.439630 0.000000 4 C 3.181640 2.863484 1.341675 0.000000 5 H 3.980658 3.556556 2.123748 1.103518 0.000000 6 C 2.863503 3.181658 2.456770 1.443174 2.163173 7 C 2.439648 3.140581 2.934941 2.456771 3.398526 8 H 3.556601 3.980698 3.398528 2.163173 2.398577 9 H 2.875668 3.882862 4.024380 3.454977 4.289788 10 H 2.442837 2.963421 2.721286 2.768189 3.847160 11 H 2.963430 2.442857 1.098789 2.148286 3.120138 12 H 3.882824 2.875623 1.097468 2.136673 2.480074 13 H 2.133892 1.098452 2.515166 2.740775 3.099531 14 H 2.135070 1.098631 2.533297 3.396160 4.151611 15 H 1.098452 2.133892 3.700920 3.337095 3.953587 16 H 1.098631 2.135070 3.714643 3.894008 4.823692 6 7 8 9 10 6 C 0.000000 7 C 1.341675 0.000000 8 H 1.103518 2.123747 0.000000 9 H 2.136672 1.097468 2.480071 0.000000 10 H 2.148288 1.098789 3.120138 1.850665 0.000000 11 H 2.768184 2.721286 3.847155 3.769854 2.111819 12 H 3.454977 4.024379 4.289792 5.107836 3.769850 13 H 3.337117 3.700938 3.953632 4.477349 3.741764 14 H 3.894023 3.714663 4.823723 4.519040 3.216811 15 H 2.740793 2.515175 3.099583 2.686783 2.949089 16 H 3.396176 2.533314 4.151649 2.752475 2.244297 11 12 13 14 15 11 H 0.000000 12 H 1.850665 0.000000 13 H 2.949115 2.686745 0.000000 14 H 2.244320 2.752426 1.851743 0.000000 15 H 3.741768 4.477314 2.511395 3.121666 0.000000 16 H 3.216814 4.519002 3.121666 2.514875 1.851743 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): 4.1721982 3.4369024 2.2470835 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 140.1511595247 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) = 0.897949918128E-01 A.U. after 11 cycles Convg = 0.3197D-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 -0.010938346 0.000218536 -0.003936687 2 6 -0.010938830 -0.000220508 -0.003936901 3 6 0.009266687 0.003592867 0.003630168 4 6 0.000957812 0.000401182 0.000182800 5 1 0.000104357 -0.000118389 -0.000065626 6 6 0.000957399 -0.000401243 0.000181951 7 6 0.009266950 -0.003591057 0.003629974 8 1 0.000104208 0.000118416 -0.000065766 9 1 0.001607099 -0.000344445 0.000678575 10 1 0.000081624 -0.000331861 -0.000152356 11 1 0.000081499 0.000331972 -0.000152355 12 1 0.001607162 0.000344742 0.000678526 13 1 -0.000432501 0.000005016 -0.000089252 14 1 -0.000646365 0.000023878 -0.000246921 15 1 -0.000432451 -0.000005105 -0.000089231 16 1 -0.000646303 -0.000024001 -0.000246898 ------------------------------------------------------------------- Cartesian Forces: Max 0.010938830 RMS 0.003242103 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: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.24439 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.650600 -0.666031 -0.312668 2 6 0 -1.650705 0.665782 -0.312655 3 6 0 0.513107 1.472900 0.572904 4 6 0 1.230978 0.722300 -0.274885 5 1 0 1.795983 1.197334 -1.095446 6 6 0 1.231111 -0.722099 -0.274890 7 6 0 0.513355 -1.472837 0.572875 8 1 0 1.796222 -1.197024 -1.095439 9 1 0 0.431336 -2.561369 0.459400 10 1 0 0.009163 -1.061701 1.458156 11 1 0 0.009011 1.061663 1.458193 12 1 0 0.430888 2.561418 0.459442 13 1 0 -1.312957 1.255965 -1.175238 14 1 0 -2.038294 1.257727 0.527653 15 1 0 -1.312756 -1.256144 -1.175261 16 1 0 -2.038096 -1.258053 0.527629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331812 0.000000 3 C 3.168737 2.473407 0.000000 4 C 3.198810 2.882486 1.340704 0.000000 5 H 3.995472 3.574209 2.122522 1.103724 0.000000 6 C 2.882504 3.198828 2.460143 1.444398 2.162548 7 C 2.473423 3.168755 2.945737 2.460144 3.399741 8 H 3.574251 3.995511 3.399743 2.162548 2.394357 9 H 2.919393 3.917329 4.036694 3.458480 4.290414 10 H 2.459103 2.979116 2.731636 2.771087 3.849266 11 H 2.979124 2.459122 1.098619 2.147541 3.119734 12 H 3.917292 2.919350 1.097500 2.135823 2.478283 13 H 2.133564 1.098381 2.537237 2.750826 3.110516 14 H 2.134781 1.098518 2.560859 3.408650 4.164106 15 H 1.098380 2.133564 3.719884 3.345968 3.961083 16 H 1.098518 2.134781 3.737485 3.905467 4.833576 6 7 8 9 10 6 C 0.000000 7 C 1.340704 0.000000 8 H 1.103724 2.122521 0.000000 9 H 2.135822 1.097500 2.478281 0.000000 10 H 2.147542 1.098619 3.119734 1.850607 0.000000 11 H 2.771084 2.731637 3.849263 3.781839 2.123364 12 H 3.458480 4.036692 4.290418 5.122787 3.781835 13 H 3.345989 3.719902 3.961126 4.504069 3.748912 14 H 3.905483 3.737504 4.833606 4.548541 3.230737 15 H 2.750841 2.537245 3.110564 2.723524 2.952992 16 H 3.408665 2.560875 4.164142 2.793095 2.257367 11 12 13 14 15 11 H 0.000000 12 H 1.850607 0.000000 13 H 2.953017 2.723487 0.000000 14 H 2.257389 2.793049 1.850934 0.000000 15 H 3.748916 4.504035 2.512109 3.121838 0.000000 16 H 3.230740 4.548505 3.121838 2.515780 1.850934 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): 4.1504176 3.3845040 2.2213197 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 139.8478407946 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) = 0.881772534651E-01 A.U. after 11 cycles Convg = 0.2791D-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 -0.009362194 0.000144675 -0.003248466 2 6 -0.009362482 -0.000146338 -0.003248601 3 6 0.007761879 0.002876409 0.002940560 4 6 0.001026755 0.000266385 0.000194836 5 1 0.000138843 -0.000094940 -0.000023196 6 6 0.001026370 -0.000266338 0.000194227 7 6 0.007762149 -0.002874952 0.002940455 8 1 0.000138710 0.000094972 -0.000023308 9 1 0.001396316 -0.000244764 0.000575866 10 1 0.000095326 -0.000299818 -0.000121918 11 1 0.000095220 0.000299893 -0.000121929 12 1 0.001396365 0.000245014 0.000575840 13 1 -0.000429508 0.000000684 -0.000094587 14 1 -0.000627156 0.000014263 -0.000222610 15 1 -0.000429480 -0.000000767 -0.000094575 16 1 -0.000627114 -0.000014377 -0.000222594 ------------------------------------------------------------------- Cartesian Forces: Max 0.009362482 RMS 0.002736144 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: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.49383 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.668017 -0.665673 -0.318546 2 6 0 -1.668123 0.665421 -0.318533 3 6 0 0.527376 1.477929 0.578142 4 6 0 1.233133 0.722781 -0.274478 5 1 0 1.799579 1.195344 -1.095740 6 6 0 1.233265 -0.722580 -0.274483 7 6 0 0.527623 -1.477863 0.578113 8 1 0 1.799816 -1.195033 -1.095735 9 1 0 0.461827 -2.568237 0.471600 10 1 0 0.010740 -1.067680 1.456301 11 1 0 0.010586 1.067644 1.456337 12 1 0 0.461380 2.568292 0.471642 13 1 0 -1.322617 1.256228 -1.177538 14 1 0 -2.052466 1.258022 0.522685 15 1 0 -1.322415 -1.256410 -1.177561 16 1 0 -2.052267 -1.258351 0.522661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331094 0.000000 3 C 3.196690 2.506872 0.000000 4 C 3.216585 2.902157 1.339889 0.000000 5 H 4.011439 3.593024 2.121376 1.103924 0.000000 6 C 2.902174 3.216603 2.463228 1.445361 2.161852 7 C 2.506888 3.196708 2.955793 2.463228 3.400837 8 H 3.593065 4.011475 3.400838 2.161852 2.390377 9 H 2.963160 3.951903 4.048099 3.461552 4.290766 10 H 2.475867 2.995373 2.741935 2.774093 3.851511 11 H 2.995381 2.475886 1.098468 2.146922 3.119279 12 H 3.951867 2.963119 1.097537 2.134996 2.476378 13 H 2.133278 1.098325 2.560086 2.762597 3.123861 14 H 2.134496 1.098428 2.589791 3.423027 4.178694 15 H 1.098324 2.133278 3.739095 3.356126 3.970471 16 H 1.098428 2.134496 3.760966 3.918440 4.845261 6 7 8 9 10 6 C 0.000000 7 C 1.339889 0.000000 8 H 1.103924 2.121376 0.000000 9 H 2.134996 1.097537 2.476377 0.000000 10 H 2.146922 1.098468 3.119279 1.850617 0.000000 11 H 2.774092 2.741936 3.851510 3.793804 2.135324 12 H 3.461553 4.048098 4.290769 5.136528 3.793801 13 H 3.356147 3.739112 3.970512 4.531052 3.757061 14 H 3.918455 3.760984 4.845291 4.578704 3.246129 15 H 2.762612 2.560093 3.123907 2.761185 2.958065 16 H 3.423041 2.589806 4.178727 2.835327 2.272452 11 12 13 14 15 11 H 0.000000 12 H 1.850617 0.000000 13 H 2.958090 2.761150 0.000000 14 H 2.272474 2.835284 1.850255 0.000000 15 H 3.757065 4.531019 2.512638 3.121887 0.000000 16 H 3.246131 4.578670 3.121886 2.516373 1.850255 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): 4.1304478 3.3317947 2.1954960 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 139.5428266819 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) = 0.868081504942E-01 A.U. after 10 cycles Convg = 0.9604D-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 -0.008001632 0.000097399 -0.002652087 2 6 -0.008001779 -0.000098803 -0.002652168 3 6 0.006449476 0.002256698 0.002344616 4 6 0.001114916 0.000177290 0.000216378 5 1 0.000158859 -0.000075707 0.000004783 6 6 0.001114575 -0.000177165 0.000215952 7 6 0.006449722 -0.002255526 0.002344566 8 1 0.000158746 0.000075741 0.000004696 9 1 0.001172558 -0.000160779 0.000472045 10 1 0.000101710 -0.000259987 -0.000100961 11 1 0.000101620 0.000260036 -0.000100981 12 1 0.001172596 0.000160981 0.000472035 13 1 -0.000407439 -0.000002031 -0.000089671 14 1 -0.000588264 0.000007697 -0.000194777 15 1 -0.000407427 0.000001954 -0.000089663 16 1 -0.000588238 -0.000007800 -0.000194765 ------------------------------------------------------------------- Cartesian Forces: Max 0.008001779 RMS 0.002299246 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: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.74327 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.685731 -0.665371 -0.324223 2 6 0 -1.685837 0.665116 -0.324211 3 6 0 0.541421 1.482539 0.583067 4 6 0 1.235930 0.723163 -0.273941 5 1 0 1.804265 1.193477 -1.095446 6 6 0 1.236061 -0.722961 -0.273947 7 6 0 0.541670 -1.482470 0.583038 8 1 0 1.804499 -1.193165 -1.095443 9 1 0 0.491836 -2.574361 0.483251 10 1 0 0.012797 -1.073648 1.454530 11 1 0 0.012640 1.073612 1.454566 12 1 0 0.491389 2.574421 0.483293 13 1 0 -1.333370 1.256420 -1.179985 14 1 0 -2.068078 1.258190 0.517539 15 1 0 -1.333168 -1.256603 -1.180007 16 1 0 -2.067878 -1.258522 0.517515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330487 0.000000 3 C 3.224423 2.540082 0.000000 4 C 3.235222 2.922777 1.339200 0.000000 5 H 4.028669 3.613140 2.120315 1.104114 0.000000 6 C 2.922793 3.235240 2.466015 1.446124 2.161122 7 C 2.540096 3.224440 2.965009 2.466015 3.401785 8 H 3.613178 4.028704 3.401787 2.161122 2.386642 9 H 3.006336 3.986034 4.058430 3.464200 4.290845 10 H 2.493121 3.012072 2.751906 2.777085 3.853776 11 H 3.012080 2.493140 1.098336 2.146390 3.118790 12 H 3.986000 3.006298 1.097573 2.134222 2.474483 13 H 2.133018 1.098282 2.583471 2.776074 3.139405 14 H 2.134207 1.098357 2.619945 3.439355 4.195348 15 H 1.098282 2.133018 3.758379 3.367595 3.981649 16 H 1.098357 2.134207 3.784990 3.933018 4.858748 6 7 8 9 10 6 C 0.000000 7 C 1.339200 0.000000 8 H 1.104114 2.120315 0.000000 9 H 2.134221 1.097573 2.474482 0.000000 10 H 2.146391 1.098336 3.118790 1.850676 0.000000 11 H 2.777084 2.751907 3.853776 3.805363 2.147261 12 H 3.464200 4.058429 4.290848 5.148782 3.805360 13 H 3.367615 3.758396 3.981688 4.557698 3.765907 14 H 3.933033 3.785009 4.858776 4.608989 3.262738 15 H 2.776087 2.583478 3.139447 2.798849 2.964099 16 H 3.439368 2.619959 4.195380 2.878323 2.289407 11 12 13 14 15 11 H 0.000000 12 H 1.850676 0.000000 13 H 2.964123 2.798815 0.000000 14 H 2.289427 2.878282 1.849699 0.000000 15 H 3.765911 4.557667 2.513023 3.121849 0.000000 16 H 3.262740 4.608956 3.121849 2.516712 1.849699 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): 4.1125012 3.2786146 2.1695530 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 139.2366780702 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) = 0.856568929420E-01 A.U. after 10 cycles Convg = 0.7958D-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 -0.006844389 0.000065655 -0.002143166 2 6 -0.006844456 -0.000066841 -0.002143216 3 6 0.005317259 0.001728596 0.001836250 4 6 0.001215600 0.000117316 0.000241686 5 1 0.000168670 -0.000059694 0.000022218 6 6 0.001215310 -0.000117137 0.000241389 7 6 0.005317474 -0.001727655 0.001836231 8 1 0.000168576 0.000059728 0.000022152 9 1 0.000955202 -0.000096497 0.000374047 10 1 0.000104760 -0.000216964 -0.000084504 11 1 0.000104687 0.000217000 -0.000084527 12 1 0.000955234 0.000096658 0.000374046 13 1 -0.000376301 -0.000003657 -0.000079233 14 1 -0.000540669 0.000003551 -0.000167076 15 1 -0.000376300 0.000003587 -0.000079230 16 1 -0.000540656 -0.000003644 -0.000167069 ------------------------------------------------------------------- Cartesian Forces: Max 0.006844456 RMS 0.001928441 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: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 2.99269 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.703839 -0.665111 -0.329668 2 6 0 -1.703945 0.664853 -0.329656 3 6 0 0.555189 1.486667 0.587618 4 6 0 1.239559 0.723468 -0.273229 5 1 0 1.810075 1.191750 -1.094621 6 6 0 1.239689 -0.723266 -0.273236 7 6 0 0.555438 -1.486596 0.587589 8 1 0 1.810306 -1.191438 -1.094621 9 1 0 0.520649 -2.579651 0.494047 10 1 0 0.015370 -1.079380 1.452801 11 1 0 0.015212 1.079345 1.452836 12 1 0 0.520202 2.579717 0.494088 13 1 0 -1.345116 1.256556 -1.182465 14 1 0 -2.085062 1.258259 0.512297 15 1 0 -1.344914 -1.256741 -1.182487 16 1 0 -2.084862 -1.258594 0.512274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329964 0.000000 3 C 3.251888 2.573025 0.000000 4 C 3.254986 2.944629 1.338616 0.000000 5 H 4.047305 3.634712 2.119349 1.104292 0.000000 6 C 2.944644 3.255002 2.468484 1.446733 2.160393 7 C 2.573040 3.251904 2.973263 2.468483 3.402570 8 H 3.634747 4.047338 3.402571 2.160393 2.383188 9 H 3.048330 4.019218 4.067542 3.466430 4.290682 10 H 2.510875 3.029116 2.761257 2.779942 3.855950 11 H 3.029123 2.510893 1.098222 2.145921 3.118286 12 H 4.019184 3.048293 1.097602 2.133521 2.472695 13 H 2.132779 1.098250 2.607164 2.791315 3.157078 14 H 2.133914 1.098302 2.651182 3.457768 4.214107 15 H 1.098250 2.132779 3.777559 3.380456 3.994594 16 H 1.098302 2.133914 3.809462 3.949349 4.874098 6 7 8 9 10 6 C 0.000000 7 C 1.338616 0.000000 8 H 1.104292 2.119349 0.000000 9 H 2.133521 1.097602 2.472694 0.000000 10 H 2.145921 1.098222 3.118286 1.850765 0.000000 11 H 2.779941 2.761259 3.855950 3.816149 2.158724 12 H 3.466431 4.067541 4.290684 5.159368 3.816147 13 H 3.380475 3.777576 3.994631 4.583476 3.775201 14 H 3.949364 3.809480 4.874124 4.638924 3.280384 15 H 2.791327 2.607171 3.157118 2.835697 2.970955 16 H 3.457780 2.651196 4.214137 2.921337 2.308177 11 12 13 14 15 11 H 0.000000 12 H 1.850765 0.000000 13 H 2.970978 2.835665 0.000000 14 H 2.308197 2.921298 1.849254 0.000000 15 H 3.775204 4.583446 2.513297 3.121753 0.000000 16 H 3.280384 4.638892 3.121753 2.516853 1.849254 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): 4.0968109 3.2248407 2.1434431 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 138.9298392124 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) = 0.846919898333E-01 A.U. after 10 cycles Convg = 0.7322D-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 -0.005870572 0.000043631 -0.001714203 2 6 -0.005870585 -0.000044638 -0.001714233 3 6 0.004351821 0.001287148 0.001408037 4 6 0.001316869 0.000075801 0.000265268 5 1 0.000172654 -0.000046154 0.000033003 6 6 0.001316633 -0.000075589 0.000265065 7 6 0.004351995 -0.001286391 0.001408032 8 1 0.000172579 0.000046187 0.000032952 9 1 0.000757762 -0.000052121 0.000286830 10 1 0.000104614 -0.000174038 -0.000071088 11 1 0.000104555 0.000174065 -0.000071111 12 1 0.000757788 0.000052245 0.000286834 13 1 -0.000342192 -0.000004515 -0.000066328 14 1 -0.000490866 0.000001123 -0.000141368 15 1 -0.000342196 0.000004452 -0.000066327 16 1 -0.000490861 -0.000001205 -0.000141364 ------------------------------------------------------------------- Cartesian Forces: Max 0.005870585 RMS 0.001619059 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: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 3.24210 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.722398 -0.664885 -0.334832 2 6 0 -1.722504 0.664623 -0.334820 3 6 0 0.568586 1.490252 0.591717 4 6 0 1.244205 0.723711 -0.272301 5 1 0 1.817101 1.190197 -1.093274 6 6 0 1.244334 -0.723508 -0.272308 7 6 0 0.568836 -1.490178 0.591688 8 1 0 1.817330 -1.189883 -1.093275 9 1 0 0.547644 -2.584067 0.503732 10 1 0 0.018449 -1.084645 1.451047 11 1 0 0.018289 1.084611 1.451082 12 1 0 0.547197 2.584137 0.503774 13 1 0 -1.357773 1.256649 -1.184868 14 1 0 -2.103355 1.258255 0.507041 15 1 0 -1.357571 -1.256837 -1.184890 16 1 0 -2.103155 -1.258592 0.507018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329508 0.000000 3 C 3.278981 2.605614 0.000000 4 C 3.276101 2.967955 1.338122 0.000000 5 H 4.067508 3.657907 2.118494 1.104453 0.000000 6 C 2.967970 3.276117 2.470608 1.447219 2.159703 7 C 2.605628 3.278997 2.980430 2.470608 3.403186 8 H 3.657941 4.067539 3.403187 2.159703 2.380081 9 H 3.088614 4.051015 4.075322 3.468259 4.290341 10 H 2.529053 3.046338 2.769692 2.782545 3.857930 11 H 3.046344 2.529069 1.098126 2.145499 3.117791 12 H 4.050983 3.088578 1.097624 2.132908 2.471090 13 H 2.132559 1.098228 2.630910 2.808396 3.176890 14 H 2.133622 1.098260 2.683331 3.478400 4.235047 15 H 1.098228 2.132559 3.796434 3.394794 4.009353 16 H 1.098260 2.133622 3.834256 3.967579 4.891413 6 7 8 9 10 6 C 0.000000 7 C 1.338122 0.000000 8 H 1.104453 2.118494 0.000000 9 H 2.132908 1.097624 2.471090 0.000000 10 H 2.145499 1.098126 3.117791 1.850869 0.000000 11 H 2.782544 2.769693 3.857930 3.825818 2.169256 12 H 3.468259 4.075321 4.290342 5.168204 3.825816 13 H 3.394812 3.796450 4.009387 4.607937 3.784666 14 H 3.967593 3.834273 4.891438 4.668109 3.298845 15 H 2.808408 2.630916 3.176928 2.871032 2.978464 16 H 3.478412 2.683344 4.235076 2.963719 2.328659 11 12 13 14 15 11 H 0.000000 12 H 1.850869 0.000000 13 H 2.978485 2.871001 0.000000 14 H 2.328677 2.963681 1.848906 0.000000 15 H 3.784669 4.607908 2.513486 3.121620 0.000000 16 H 3.298845 4.668078 3.121620 2.516847 1.848906 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): 4.0836135 3.1704672 2.1171581 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 138.6230744267 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) = 0.838825704331E-01 A.U. after 10 cycles Convg = 0.6013D-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 -0.005058473 0.000028102 -0.001357050 2 6 -0.005058455 -0.000028963 -0.001357068 3 6 0.003540591 0.000928454 0.001052686 4 6 0.001405929 0.000046402 0.000283189 5 1 0.000174296 -0.000034747 0.000040338 6 6 0.001405743 -0.000046167 0.000283047 7 6 0.003540725 -0.000927845 0.001052687 8 1 0.000174238 0.000034777 0.000040300 9 1 0.000588589 -0.000024928 0.000213515 10 1 0.000100261 -0.000133953 -0.000061207 11 1 0.000100213 0.000133976 -0.000061229 12 1 0.000588611 0.000025021 0.000213521 13 1 -0.000308513 -0.000004831 -0.000052827 14 1 -0.000442616 -0.000000222 -0.000118539 15 1 -0.000308520 0.000004774 -0.000052827 16 1 -0.000442616 0.000000149 -0.000118537 ------------------------------------------------------------------- Cartesian Forces: Max 0.005058473 RMS 0.001365659 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: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 3.49147 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.741408 -0.664688 -0.339650 2 6 0 -1.741514 0.664423 -0.339638 3 6 0 0.581490 1.493246 0.595277 4 6 0 1.250010 0.723905 -0.271128 5 1 0 1.825491 1.188854 -1.091355 6 6 0 1.250139 -0.723701 -0.271136 7 6 0 0.581740 -1.493170 0.595248 8 1 0 1.825717 -1.188538 -1.091358 9 1 0 0.572361 -2.587618 0.512139 10 1 0 0.021908 -1.089241 1.449145 11 1 0 0.021746 1.089207 1.449180 12 1 0 0.571915 2.587693 0.512181 13 1 0 -1.371241 1.256712 -1.187085 14 1 0 -2.122867 1.258196 0.501856 15 1 0 -1.371039 -1.256902 -1.187107 16 1 0 -2.122667 -1.258537 0.501834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329111 0.000000 3 C 3.305544 2.637681 0.000000 4 C 3.298707 2.992900 1.337708 0.000000 5 H 4.089431 3.682883 2.117763 1.104594 0.000000 6 C 2.992914 3.298722 2.472371 1.447606 2.159086 7 C 2.637695 3.305560 2.986416 2.472371 3.403645 8 H 3.682915 4.089460 3.403646 2.159086 2.377392 9 H 3.126777 4.081092 4.081721 3.469712 4.289903 10 H 2.547414 3.063452 2.776951 2.784793 3.859633 11 H 3.063457 2.547429 1.098049 2.145120 3.117329 12 H 4.081061 3.126742 1.097639 2.132391 2.469723 13 H 2.132357 1.098214 2.654416 2.827334 3.198885 14 H 2.133337 1.098230 2.716159 3.501324 4.258246 15 H 1.098214 2.132357 3.814785 3.410648 4.026002 16 H 1.098230 2.133337 3.859210 3.987794 4.910796 6 7 8 9 10 6 C 0.000000 7 C 1.337708 0.000000 8 H 1.104594 2.117763 0.000000 9 H 2.132391 1.097639 2.469723 0.000000 10 H 2.145120 1.098048 3.117330 1.850976 0.000000 11 H 2.784793 2.776952 3.859633 3.834092 2.178447 12 H 3.469712 4.081720 4.289904 5.175311 3.834090 13 H 3.410664 3.814800 4.026034 4.630748 3.793951 14 H 3.987807 3.859228 4.910820 4.696237 3.317812 15 H 2.827346 2.654423 3.198920 2.904315 2.986342 16 H 3.501336 2.716173 4.258273 3.004952 2.350588 11 12 13 14 15 11 H 0.000000 12 H 1.850976 0.000000 13 H 2.986363 2.904285 0.000000 14 H 2.350604 3.004915 1.848639 0.000000 15 H 3.793954 4.630720 2.513614 3.121468 0.000000 16 H 3.317811 4.696207 3.121468 2.516733 1.848639 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): 4.0730998 3.1156611 2.0907467 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 138.3176935755 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) = 0.831995751392E-01 A.U. after 10 cycles Convg = 0.5291D-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 -0.004387089 0.000017133 -0.001063814 2 6 -0.004387061 -0.000017874 -0.001063827 3 6 0.002871313 0.000648119 0.000762744 4 6 0.001472735 0.000025634 0.000294190 5 1 0.000175572 -0.000025450 0.000046371 6 6 0.001472591 -0.000025388 0.000294089 7 6 0.002871411 -0.000647628 0.000762745 8 1 0.000175528 0.000025479 0.000046341 9 1 0.000451258 -0.000010370 0.000155169 10 1 0.000091344 -0.000099099 -0.000055771 11 1 0.000091308 0.000099120 -0.000055791 12 1 0.000451275 0.000010441 0.000155176 13 1 -0.000276961 -0.000004798 -0.000039824 14 1 -0.000398125 -0.000000958 -0.000098987 15 1 -0.000276971 0.000004747 -0.000039825 16 1 -0.000398128 0.000000894 -0.000098985 ------------------------------------------------------------------- Cartesian Forces: Max 0.004387089 RMS 0.001162073 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: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 3.74083 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.760810 -0.664515 -0.344057 2 6 0 -1.760915 0.664247 -0.344045 3 6 0 0.593774 1.495642 0.598216 4 6 0 1.257046 0.724060 -0.269698 5 1 0 1.835404 1.187742 -1.088775 6 6 0 1.257174 -0.723855 -0.269706 7 6 0 0.594024 -1.495564 0.598187 8 1 0 1.835627 -1.187425 -1.088780 9 1 0 0.594568 -2.590368 0.519204 10 1 0 0.025498 -1.093034 1.446910 11 1 0 0.025334 1.093001 1.446944 12 1 0 0.594123 2.590447 0.519247 13 1 0 -1.385377 1.256755 -1.189008 14 1 0 -2.143461 1.258101 0.496824 15 1 0 -1.385176 -1.256948 -1.189030 16 1 0 -2.143261 -1.258445 0.496801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328763 0.000000 3 C 3.331399 2.669014 0.000000 4 C 3.322818 3.019469 1.337364 0.000000 5 H 4.113175 3.709741 2.117164 1.104711 0.000000 6 C 3.019482 3.322832 2.473773 1.447914 2.158570 7 C 2.669027 3.331415 2.991206 2.473773 3.403968 8 H 3.709771 4.113203 3.403968 2.158570 2.375166 9 H 3.162583 4.109261 4.086774 3.470832 4.289450 10 H 2.565558 3.080070 2.782887 2.786625 3.861010 11 H 3.080074 2.565571 1.097990 2.144782 3.116921 12 H 4.109231 3.162550 1.097649 2.131971 2.468621 13 H 2.132175 1.098206 2.677364 2.848033 3.223079 14 H 2.133063 1.098210 2.749393 3.526500 4.283741 15 H 1.098206 2.132175 3.832394 3.427958 4.044588 16 H 1.098210 2.133063 3.884152 4.009979 4.932307 6 7 8 9 10 6 C 0.000000 7 C 1.337364 0.000000 8 H 1.104711 2.117164 0.000000 9 H 2.131971 1.097649 2.468621 0.000000 10 H 2.144782 1.097990 3.116921 1.851077 0.000000 11 H 2.786625 2.782888 3.861010 3.840825 2.186035 12 H 3.470832 4.086774 4.289451 5.180815 3.840823 13 H 3.427974 3.832408 4.044617 4.651723 3.802649 14 H 4.009992 3.884169 4.932330 4.723137 3.336897 15 H 2.848044 2.677371 3.223113 2.935211 2.994169 16 H 3.526511 2.749406 4.283768 3.044705 2.373517 11 12 13 14 15 11 H 0.000000 12 H 1.851077 0.000000 13 H 2.994188 2.935181 0.000000 14 H 2.373532 3.044670 1.848438 0.000000 15 H 3.802651 4.651696 2.513702 3.121309 0.000000 16 H 3.336895 4.723107 3.121309 2.516546 1.848438 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): 4.0653484 3.0607636 2.0643102 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 138.0154658601 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) = 0.826169194902E-01 A.U. after 10 cycles Convg = 0.4956D-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 -0.003836639 0.000009415 -0.000826810 2 6 -0.003836599 -0.000010059 -0.000826818 3 6 0.002330460 0.000439195 0.000529973 4 6 0.001512267 0.000011655 0.000299620 5 1 0.000176972 -0.000018325 0.000052204 6 6 0.001512158 -0.000011403 0.000299549 7 6 0.002330528 -0.000438799 0.000529973 8 1 0.000176940 0.000018353 0.000052182 9 1 0.000345036 -0.000003578 0.000110837 10 1 0.000078801 -0.000071130 -0.000055047 11 1 0.000078774 0.000071148 -0.000055064 12 1 0.000345050 0.000003631 0.000110843 13 1 -0.000248230 -0.000004597 -0.000027887 14 1 -0.000358638 -0.000001399 -0.000082835 15 1 -0.000248239 0.000004551 -0.000027888 16 1 -0.000358643 0.000001342 -0.000082833 ------------------------------------------------------------------- Cartesian Forces: Max 0.003836639 RMS 0.001001307 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: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 3.99017 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.780494 -0.664365 -0.347998 2 6 0 -1.780599 0.664094 -0.347986 3 6 0 0.605338 1.497481 0.600472 4 6 0 1.265289 0.724183 -0.268008 5 1 0 1.846960 1.186861 -1.085434 6 6 0 1.265417 -0.723977 -0.268017 7 6 0 0.605588 -1.497402 0.600443 8 1 0 1.847182 -1.186542 -1.085439 9 1 0 0.614279 -2.592426 0.524957 10 1 0 0.028896 -1.096005 1.444125 11 1 0 0.028730 1.095972 1.444159 12 1 0 0.613834 2.592508 0.524999 13 1 0 -1.399987 1.256786 -1.190543 14 1 0 -2.164974 1.257982 0.492007 15 1 0 -1.399787 -1.256982 -1.190565 16 1 0 -2.164775 -1.258329 0.491984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328459 0.000000 3 C 3.356393 2.699408 0.000000 4 C 3.348322 3.047531 1.337080 0.000000 5 H 4.138752 3.738489 2.116693 1.104806 0.000000 6 C 3.047544 3.348335 2.474844 1.448160 2.158162 7 C 2.699422 3.356408 2.994883 2.474844 3.404182 8 H 3.738518 4.138778 3.404182 2.158162 2.373403 9 H 3.195999 4.135504 4.090615 3.471672 4.289041 10 H 2.583004 3.095785 2.787509 2.788038 3.862059 11 H 3.095788 2.583017 1.097950 2.144486 3.116578 12 H 4.135476 3.195966 1.097657 2.131641 2.467780 13 H 2.132015 1.098203 2.699444 2.870267 3.249401 14 H 2.132804 1.098196 2.782760 3.553768 4.311495 15 H 1.098203 2.132015 3.849078 3.446557 4.065069 16 H 1.098196 2.132804 3.908937 4.034016 4.955928 6 7 8 9 10 6 C 0.000000 7 C 1.337080 0.000000 8 H 1.104806 2.116693 0.000000 9 H 2.131641 1.097657 2.467780 0.000000 10 H 2.144486 1.097950 3.116578 1.851168 0.000000 11 H 2.788038 2.787510 3.862059 3.846047 2.191977 12 H 3.471672 4.090614 4.289042 5.184934 3.846046 13 H 3.446571 3.849093 4.065096 4.670829 3.810355 14 H 4.034028 3.908953 4.955949 4.748787 3.355719 15 H 2.870279 2.699452 3.249434 2.963594 3.001440 16 H 3.553780 2.782774 4.311521 3.082863 2.396897 11 12 13 14 15 11 H 0.000000 12 H 1.851168 0.000000 13 H 3.001457 2.963565 0.000000 14 H 2.396910 3.082828 1.848291 0.000000 15 H 3.810357 4.670803 2.513767 3.121154 0.000000 16 H 3.355717 4.748759 3.121154 2.516311 1.848291 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): 4.0602806 3.0062250 2.0379774 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 137.7182598046 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) = 0.821124258471E-01 A.U. after 10 cycles Convg = 0.4084D-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 -0.003388270 0.000003976 -0.000638209 2 6 -0.003388229 -0.000004542 -0.000638217 3 6 0.001902023 0.000291221 0.000345330 4 6 0.001524922 0.000003315 0.000302113 5 1 0.000178050 -0.000013315 0.000058205 6 6 0.001524840 -0.000003062 0.000302062 7 6 0.001902069 -0.000290899 0.000345331 8 1 0.000178027 0.000013343 0.000058188 9 1 0.000265959 -0.000000723 0.000078153 10 1 0.000064483 -0.000050516 -0.000058348 11 1 0.000064463 0.000050531 -0.000058361 12 1 0.000265970 0.000000764 0.000078157 13 1 -0.000222474 -0.000004381 -0.000017217 14 1 -0.000324673 -0.000001731 -0.000069986 15 1 -0.000222483 0.000004340 -0.000017217 16 1 -0.000324680 0.000001680 -0.000069986 ------------------------------------------------------------------- Cartesian Forces: Max 0.003388270 RMS 0.000875790 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: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 4.23951 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.800335 -0.664234 -0.351445 2 6 0 -1.800440 0.663960 -0.351433 3 6 0 0.616129 1.498851 0.602016 4 6 0 1.274640 0.724282 -0.266067 5 1 0 1.860194 1.186184 -1.081257 6 6 0 1.274767 -0.724074 -0.266076 7 6 0 0.616380 -1.498769 0.601987 8 1 0 1.860414 -1.185863 -1.081263 9 1 0 0.631702 -2.593930 0.529486 10 1 0 0.031790 -1.098239 1.440598 11 1 0 0.031623 1.098207 1.440631 12 1 0 0.631257 2.594015 0.529529 13 1 0 -1.414851 1.256810 -1.191612 14 1 0 -2.187245 1.257849 0.487433 15 1 0 -1.414651 -1.257009 -1.191634 16 1 0 -2.187046 -1.258200 0.487411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328194 0.000000 3 C 3.380433 2.728721 0.000000 4 C 3.375017 3.076856 1.336847 0.000000 5 H 4.166071 3.769032 2.116333 1.104881 0.000000 6 C 3.076869 3.375030 2.475638 1.448357 2.157854 7 C 2.728735 3.380448 2.997620 2.475638 3.404315 8 H 3.769061 4.166096 3.404315 2.157854 2.372048 9 H 3.227161 4.159949 4.093453 3.472291 4.288700 10 H 2.599320 3.110272 2.790976 2.789080 3.862824 11 H 3.110275 2.599331 1.097925 2.144232 3.116301 12 H 4.159921 3.227129 1.097664 2.131387 2.467165 13 H 2.131875 1.098204 2.720398 2.893714 3.277665 14 H 2.132563 1.098189 2.816047 3.582890 4.341392 15 H 1.098204 2.131875 3.864714 3.466190 4.087296 16 H 1.098189 2.132563 3.933479 4.059709 4.981555 6 7 8 9 10 6 C 0.000000 7 C 1.336847 0.000000 8 H 1.104881 2.116333 0.000000 9 H 2.131387 1.097664 2.467165 0.000000 10 H 2.144232 1.097925 3.116301 1.851245 0.000000 11 H 2.789080 2.790977 3.862824 3.849955 2.196446 12 H 3.472291 4.093452 4.288701 5.187944 3.849954 13 H 3.466204 3.864727 4.087321 4.688150 3.816747 14 H 4.059720 3.933495 4.981575 4.773304 3.373988 15 H 2.893726 2.720406 3.277697 2.989510 3.007664 16 H 3.582902 2.816061 4.341418 3.119500 2.420204 11 12 13 14 15 11 H 0.000000 12 H 1.851245 0.000000 13 H 3.007681 2.989481 0.000000 14 H 2.420216 3.119465 1.848185 0.000000 15 H 3.816749 4.688126 2.513819 3.121006 0.000000 16 H 3.373985 4.773276 3.121006 2.516050 1.848185 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): 4.0576671 2.9525029 2.0118733 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 137.4276314768 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) = 0.816682377400E-01 A.U. after 10 cycles Convg = 0.3271D-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 -0.003024052 0.000000074 -0.000489991 2 6 -0.003024009 -0.000000577 -0.000489996 3 6 0.001567793 0.000191170 0.000199748 4 6 0.001515075 -0.000000440 0.000303942 5 1 0.000178133 -0.000010175 0.000064357 6 6 0.001515015 0.000000690 0.000303905 7 6 0.001567823 -0.000190905 0.000199748 8 1 0.000178116 0.000010202 0.000064344 9 1 0.000208473 0.000000448 0.000054289 10 1 0.000050339 -0.000036548 -0.000064364 11 1 0.000050325 0.000036560 -0.000064375 12 1 0.000208481 -0.000000416 0.000054292 13 1 -0.000199585 -0.000004263 -0.000007769 14 1 -0.000296163 -0.000002061 -0.000060179 15 1 -0.000199593 0.000004226 -0.000007770 16 1 -0.000296169 0.000002015 -0.000060179 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024052 RMS 0.000778049 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: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 4.48886 # 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 -1.820217 -0.664120 -0.354396 2 6 0 -1.820321 0.663842 -0.354384 3 6 0 0.626148 1.499858 0.602853 4 6 0 1.284951 0.724363 -0.263883 5 1 0 1.875044 1.185670 -1.076213 6 6 0 1.285078 -0.724153 -0.263893 7 6 0 0.626399 -1.499775 0.602824 8 1 0 1.875263 -1.185346 -1.076220 9 1 0 0.647148 -2.595020 0.532904 10 1 0 0.033948 -1.099893 1.436195 11 1 0 0.033780 1.099861 1.436227 12 1 0 0.646704 2.595108 0.532947 13 1 0 -1.429741 1.256832 -1.192161 14 1 0 -2.210140 1.257712 0.483098 15 1 0 -1.429542 -1.257033 -1.192183 16 1 0 -2.209941 -1.258066 0.483076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327963 0.000000 3 C 3.403502 2.756889 0.000000 4 C 3.402667 3.107180 1.336655 0.000000 5 H 4.194960 3.801192 2.116061 1.104941 0.000000 6 C 3.107193 3.402679 2.476219 1.448516 2.157626 7 C 2.756903 3.403517 2.999633 2.476219 3.404394 8 H 3.801220 4.194984 3.404394 2.157626 2.371017 9 H 3.256311 4.182807 4.095529 3.472746 4.288427 10 H 2.614199 3.123339 2.793540 2.789835 3.863369 11 H 3.123341 2.614209 1.097912 2.144016 3.116083 12 H 4.182779 3.256280 1.097670 2.131193 2.466724 13 H 2.131755 1.098207 2.740039 2.918009 3.307584 14 H 2.132340 1.098187 2.849123 3.613599 4.373255 15 H 1.098207 2.131755 3.879235 3.486566 4.111026 16 H 1.098187 2.132340 3.957764 4.086837 5.009025 6 7 8 9 10 6 C 0.000000 7 C 1.336655 0.000000 8 H 1.104941 2.116061 0.000000 9 H 2.131193 1.097670 2.466724 0.000000 10 H 2.144016 1.097912 3.116083 1.851312 0.000000 11 H 2.789835 2.793540 3.863370 3.852837 2.199753 12 H 3.472746 4.095529 4.288427 5.190128 3.852837 13 H 3.486577 3.879248 4.111049 4.703837 3.821621 14 H 4.086848 3.957779 5.009044 4.796886 3.391551 15 H 2.918021 2.740048 3.307616 3.013101 3.012452 16 H 3.613611 2.849138 4.373281 3.154820 2.443050 11 12 13 14 15 11 H 0.000000 12 H 1.851312 0.000000 13 H 3.012467 3.013073 0.000000 14 H 2.443061 3.154785 1.848111 0.000000 15 H 3.821622 4.703813 2.513864 3.120871 0.000000 16 H 3.391548 4.796859 3.120871 2.515778 1.848111 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): 4.0571858 2.8999766 1.9860981 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 137.1445988031 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) = 0.812706314036E-01 A.U. after 10 cycles Convg = 0.2622D-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 -0.002727449 -0.000002853 -0.000374310 2 6 -0.002727408 0.000002401 -0.000374314 3 6 0.001309047 0.000125708 0.000085055 4 6 0.001488788 -0.000000753 0.000306190 5 1 0.000176797 -0.000008512 0.000070496 6 6 0.001488745 0.000000998 0.000306165 7 6 0.001309065 -0.000125488 0.000085053 8 1 0.000176784 0.000008540 0.000070486 9 1 0.000166990 0.000000958 0.000036743 10 1 0.000037769 -0.000027794 -0.000071740 11 1 0.000037758 0.000027803 -0.000071747 12 1 0.000166996 -0.000000932 0.000036746 13 1 -0.000179323 -0.000004307 0.000000641 14 1 -0.000272612 -0.000002455 -0.000053052 15 1 -0.000179331 0.000004273 0.000000640 16 1 -0.000272618 0.000002413 -0.000053052 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727449 RMS 0.000701427 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: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 4.73823 # 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 -1.840045 -0.664021 -0.356870 2 6 0 -1.840150 0.663740 -0.356858 3 6 0 0.635432 1.500609 0.603012 4 6 0 1.296059 0.724428 -0.261472 5 1 0 1.891373 1.185273 -1.070313 6 6 0 1.296186 -0.724216 -0.261481 7 6 0 0.635683 -1.500525 0.602983 8 1 0 1.891591 -1.184947 -1.070321 9 1 0 0.660948 -2.595822 0.535327 10 1 0 0.035244 -1.101133 1.430851 11 1 0 0.035075 1.101101 1.430883 12 1 0 0.660504 2.595912 0.535370 13 1 0 -1.444453 1.256850 -1.192153 14 1 0 -2.233568 1.257574 0.478965 15 1 0 -1.444255 -1.257054 -1.192175 16 1 0 -2.233370 -1.257932 0.478942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327760 0.000000 3 C 3.425636 2.783919 0.000000 4 C 3.431041 3.138246 1.336494 0.000000 5 H 4.225206 3.834746 2.115854 1.104989 0.000000 6 C 3.138259 3.431052 2.476650 1.448645 2.157454 7 C 2.783933 3.425650 3.001134 2.476650 3.404437 8 H 3.834773 4.225229 3.404437 2.157454 2.370220 9 H 3.283723 4.204311 4.097070 3.473085 4.288206 10 H 2.627493 3.134928 2.795461 2.790391 3.863766 11 H 3.134931 2.627502 1.097910 2.143835 3.115912 12 H 4.204284 3.283692 1.097676 2.131042 2.466406 13 H 2.131651 1.098214 2.758252 2.942796 3.338817 14 H 2.132137 1.098188 2.881946 3.645649 4.406884 15 H 1.098214 2.131651 3.892621 3.507392 4.135967 16 H 1.098188 2.132137 3.981830 4.115196 5.038149 6 7 8 9 10 6 C 0.000000 7 C 1.336494 0.000000 8 H 1.104989 2.115854 0.000000 9 H 2.131042 1.097676 2.466406 0.000000 10 H 2.143835 1.097910 3.115912 1.851369 0.000000 11 H 2.790391 2.795461 3.863766 3.854994 2.202234 12 H 3.473085 4.097070 4.288206 5.191735 3.854994 13 H 3.507403 3.892633 4.135989 4.718049 3.824883 14 H 4.115206 3.981845 5.038167 4.819758 3.408386 15 H 2.942808 2.758262 3.338849 3.034541 3.015541 16 H 3.645661 2.881961 4.406909 3.189076 2.465223 11 12 13 14 15 11 H 0.000000 12 H 1.851369 0.000000 13 H 3.015556 3.034513 0.000000 14 H 2.465233 3.189041 1.848063 0.000000 15 H 3.824885 4.718026 2.513905 3.120750 0.000000 16 H 3.408383 4.819732 3.120750 2.515507 1.848063 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): 4.0584971 2.8489070 1.9607228 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 136.8696592939 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) = 0.809094017374E-01 A.U. after 10 cycles Convg = 0.2355D-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 -0.002483982 -0.000005221 -0.000284038 2 6 -0.002483944 0.000004810 -0.000284042 3 6 0.001108561 0.000083302 -0.000005538 4 6 0.001451838 0.000001275 0.000308903 5 1 0.000173989 -0.000007898 0.000076427 6 6 0.001451809 -0.000001037 0.000308887 7 6 0.001108571 -0.000083116 -0.000005541 8 1 0.000173980 0.000007924 0.000076420 9 1 0.000136835 0.000001201 0.000023652 10 1 0.000027435 -0.000022672 -0.000079437 11 1 0.000027427 0.000022679 -0.000079442 12 1 0.000136840 -0.000001179 0.000023654 13 1 -0.000161381 -0.000004549 0.000008270 14 1 -0.000253291 -0.000002960 -0.000048221 15 1 -0.000161389 0.000004519 0.000008269 16 1 -0.000253297 0.000002921 -0.000048221 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483982 RMS 0.000640492 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: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 4.98763 # 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 -1.859756 -0.663934 -0.358902 2 6 0 -1.859860 0.663649 -0.358890 3 6 0 0.644042 1.501190 0.602540 4 6 0 1.307814 0.724482 -0.258847 5 1 0 1.909007 1.184956 -1.063596 6 6 0 1.307940 -0.724268 -0.258856 7 6 0 0.644292 -1.501104 0.602511 8 1 0 1.909224 -1.184627 -1.063604 9 1 0 0.673396 -2.596433 0.536864 10 1 0 0.035642 -1.102102 1.424557 11 1 0 0.035473 1.102070 1.424589 12 1 0 0.672952 2.596525 0.536908 13 1 0 -1.458808 1.256867 -1.191562 14 1 0 -2.257482 1.257442 0.474977 15 1 0 -1.458610 -1.257073 -1.191584 16 1 0 -2.257284 -1.257803 0.474954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327583 0.000000 3 C 3.446901 2.809865 0.000000 4 C 3.459943 3.169837 1.336359 0.000000 5 H 4.256590 3.869461 2.115691 1.105030 0.000000 6 C 3.169850 3.459954 2.476980 1.448750 2.157319 7 C 2.809880 3.446915 3.002293 2.476980 3.404458 8 H 3.869488 4.256611 3.404458 2.157319 2.369583 9 H 3.309654 4.224677 4.098254 3.473344 4.288020 10 H 2.639176 3.145073 2.796960 2.790820 3.864070 11 H 3.145075 2.639185 1.097915 2.143684 3.115777 12 H 4.224651 3.309622 1.097681 2.130920 2.466165 13 H 2.131562 1.098222 2.774972 2.967758 3.371012 14 H 2.131953 1.098192 2.914536 3.678841 4.442081 15 H 1.098222 2.131562 3.904874 3.528408 4.161819 16 H 1.098192 2.131953 4.005747 4.144616 5.068747 6 7 8 9 10 6 C 0.000000 7 C 1.336359 0.000000 8 H 1.105030 2.115691 0.000000 9 H 2.130920 1.097681 2.466165 0.000000 10 H 2.143684 1.097915 3.115777 1.851419 0.000000 11 H 2.790820 2.796961 3.864070 3.856673 2.204172 12 H 3.473344 4.098254 4.288020 5.192958 3.856673 13 H 3.528418 3.904885 4.161839 4.730927 3.826511 14 H 4.144625 4.005762 5.068764 4.842130 3.424553 15 H 2.967771 2.774982 3.371044 3.053992 3.016786 16 H 3.678854 2.914552 4.442107 3.222522 2.486664 11 12 13 14 15 11 H 0.000000 12 H 1.851419 0.000000 13 H 3.016800 3.053964 0.000000 14 H 2.486673 3.222487 1.848034 0.000000 15 H 3.826513 4.730905 2.513940 3.120642 0.000000 16 H 3.424550 4.842104 3.120642 2.515245 1.848034 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): 4.0613006 2.7994411 1.9357943 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 136.6029443787 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) = 0.805770977023E-01 A.U. after 10 cycles Convg = 0.2644D-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 -0.002281620 -0.000007338 -0.000213142 2 6 -0.002281584 0.000006961 -0.000213144 3 6 0.000951902 0.000055255 -0.000077457 4 6 0.001408735 0.000004735 0.000311662 5 1 0.000169908 -0.000007950 0.000081987 6 6 0.001408713 -0.000004505 0.000311651 7 6 0.000951908 -0.000055095 -0.000077459 8 1 0.000169901 0.000007976 0.000081983 9 1 0.000114508 0.000001335 0.000013737 10 1 0.000019418 -0.000019854 -0.000086828 11 1 0.000019411 0.000019860 -0.000086832 12 1 0.000114511 -0.000001317 0.000013739 13 1 -0.000145426 -0.000005011 0.000015400 14 1 -0.000237423 -0.000003617 -0.000045348 15 1 -0.000145433 0.000004983 0.000015399 16 1 -0.000237429 0.000003581 -0.000045348 ------------------------------------------------------------------- Cartesian Forces: Max 0.002281620 RMS 0.000591084 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: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 5.23703 # 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 -1.879305 -0.663857 -0.360529 2 6 0 -1.879409 0.663570 -0.360518 3 6 0 0.652044 1.501660 0.601488 4 6 0 1.320085 0.724526 -0.256025 5 1 0 1.927765 1.184691 -1.056115 6 6 0 1.320211 -0.724311 -0.256035 7 6 0 0.652294 -1.501572 0.601459 8 1 0 1.927982 -1.184359 -1.056124 9 1 0 0.684731 -2.596920 0.537620 10 1 0 0.035168 -1.102902 1.417338 11 1 0 0.034998 1.102871 1.417370 12 1 0 0.684288 2.597013 0.537663 13 1 0 -1.472654 1.256880 -1.190366 14 1 0 -2.281868 1.257316 0.471066 15 1 0 -1.472457 -1.257090 -1.190388 16 1 0 -2.281672 -1.257681 0.471044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327427 0.000000 3 C 3.467372 2.834802 0.000000 4 C 3.489216 3.201780 1.336243 0.000000 5 H 4.288911 3.905125 2.115558 1.105066 0.000000 6 C 3.201793 3.489226 2.477244 1.448837 2.157206 7 C 2.834817 3.467385 3.003232 2.477244 3.404466 8 H 3.905151 4.288931 3.404466 2.157206 2.369050 9 H 3.334319 4.244085 4.099207 3.473550 4.287855 10 H 2.649298 3.153854 2.798193 2.791173 3.864321 11 H 3.153856 2.649306 1.097926 2.143559 3.115668 12 H 4.244059 3.334288 1.097686 2.130818 2.465972 13 H 2.131485 1.098233 2.790161 2.992622 3.403834 14 H 2.131787 1.098199 2.946957 3.713031 4.478680 15 H 1.098233 2.131485 3.915995 3.549384 4.188297 16 H 1.098199 2.131787 4.029598 4.174977 5.100663 6 7 8 9 10 6 C 0.000000 7 C 1.336243 0.000000 8 H 1.105066 2.115558 0.000000 9 H 2.130818 1.097686 2.465972 0.000000 10 H 2.143559 1.097926 3.115668 1.851466 0.000000 11 H 2.791173 2.798194 3.864321 3.858051 2.205773 12 H 3.473550 4.099207 4.287856 5.193933 3.858051 13 H 3.549393 3.916006 4.188316 4.742575 3.826515 14 H 4.174985 4.029613 5.100679 4.864183 3.440162 15 H 2.992635 2.790171 3.403865 3.071582 3.016114 16 H 3.713043 2.946973 4.478705 3.255386 2.507424 11 12 13 14 15 11 H 0.000000 12 H 1.851466 0.000000 13 H 3.016127 3.071553 0.000000 14 H 2.507432 3.255351 1.848022 0.000000 15 H 3.826517 4.742554 2.513970 3.120547 0.000000 16 H 3.440159 4.864158 3.120547 2.514997 1.848022 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): 4.0653602 2.7516381 1.9113426 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 136.3443867676 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) = 0.802683091249E-01 A.U. after 10 cycles Convg = 0.3047D-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 -0.002110774 -0.000009443 -0.000156783 2 6 -0.002110741 0.000009096 -0.000156784 3 6 0.000827764 0.000035724 -0.000134990 4 6 0.001362543 0.000008965 0.000314043 5 1 0.000164846 -0.000008382 0.000087081 6 6 0.001362529 -0.000008743 0.000314038 7 6 0.000827765 -0.000035584 -0.000134993 8 1 0.000164842 0.000008407 0.000087079 9 1 0.000097559 0.000001443 0.000006130 10 1 0.000013480 -0.000018383 -0.000093620 11 1 0.000013476 0.000018388 -0.000093622 12 1 0.000097561 -0.000001427 0.000006131 13 1 -0.000131133 -0.000005715 0.000022323 14 1 -0.000224286 -0.000004469 -0.000044177 15 1 -0.000131140 0.000005690 0.000022322 16 1 -0.000224292 0.000004435 -0.000044178 ------------------------------------------------------------------- Cartesian Forces: Max 0.002110774 RMS 0.000550134 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: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 5.48645 # 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 -1.898668 -0.663790 -0.361788 2 6 0 -1.898771 0.663499 -0.361776 3 6 0 0.659501 1.502058 0.599908 4 6 0 1.332766 0.724564 -0.253024 5 1 0 1.947477 1.184461 -1.047925 6 6 0 1.332892 -0.724346 -0.253034 7 6 0 0.659752 -1.501969 0.599879 8 1 0 1.947693 -1.184126 -1.047933 9 1 0 0.695141 -2.597324 0.537685 10 1 0 0.033878 -1.103597 1.409233 11 1 0 0.033707 1.103565 1.409265 12 1 0 0.694699 2.597420 0.537728 13 1 0 -1.485857 1.256891 -1.188538 14 1 0 -2.306746 1.257199 0.467160 15 1 0 -1.485661 -1.257103 -1.188560 16 1 0 -2.306550 -1.257568 0.467138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327289 0.000000 3 C 3.487117 2.858807 0.000000 4 C 3.518738 3.233943 1.336142 0.000000 5 H 4.321995 3.941551 2.115443 1.105098 0.000000 6 C 3.233956 3.518748 2.477466 1.448910 2.157107 7 C 2.858821 3.487130 3.004027 2.477466 3.404467 8 H 3.941578 4.322015 3.404467 2.157107 2.368587 9 H 3.357894 4.262673 4.100009 3.473719 4.287703 10 H 2.657946 3.161366 2.799258 2.791484 3.864543 11 H 3.161368 2.657954 1.097941 2.143456 3.115580 12 H 4.262648 3.357863 1.097690 2.130730 2.465806 13 H 2.131418 1.098247 2.803785 3.017150 3.436976 14 H 2.131638 1.098207 2.979295 3.748121 4.516545 15 H 1.098247 2.131418 3.925978 3.570120 4.215145 16 H 1.098207 2.131638 4.053470 4.206198 5.133777 6 7 8 9 10 6 C 0.000000 7 C 1.336142 0.000000 8 H 1.105098 2.115443 0.000000 9 H 2.130730 1.097690 2.465806 0.000000 10 H 2.143456 1.097941 3.115580 1.851509 0.000000 11 H 2.791484 2.799259 3.864543 3.859240 2.207162 12 H 3.473719 4.100009 4.287704 5.194744 3.859239 13 H 3.570129 3.925988 4.215163 4.753059 3.824907 14 H 4.206205 4.053484 5.133792 4.886066 3.455340 15 H 3.017164 2.803796 3.437008 3.087396 3.013484 16 H 3.748134 2.979312 4.516571 3.287867 2.527617 11 12 13 14 15 11 H 0.000000 12 H 1.851509 0.000000 13 H 3.013497 3.087367 0.000000 14 H 2.527624 3.287832 1.848024 0.000000 15 H 3.824909 4.753039 2.513994 3.120465 0.000000 16 H 3.455338 4.886042 3.120465 2.514767 1.848024 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): 4.0705056 2.7055007 1.8873867 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 136.0938444407 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) = 0.799790898891E-01 A.U. after 10 cycles Convg = 0.3358D-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 -0.001964032 -0.000011741 -0.000111231 2 6 -0.001964002 0.000011418 -0.000111231 3 6 0.000727665 0.000021113 -0.000181528 4 6 0.001315162 0.000013541 0.000315806 5 1 0.000159083 -0.000009015 0.000091681 6 6 0.001315154 -0.000013329 0.000315805 7 6 0.000727664 -0.000020989 -0.000181530 8 1 0.000159079 0.000009040 0.000091681 9 1 0.000084331 0.000001568 0.000000219 10 1 0.000009272 -0.000017655 -0.000099731 11 1 0.000009267 0.000017659 -0.000099731 12 1 0.000084333 -0.000001554 0.000000220 13 1 -0.000118219 -0.000006699 0.000029335 14 1 -0.000213264 -0.000005568 -0.000044548 15 1 -0.000118225 0.000006676 0.000029333 16 1 -0.000213270 0.000005536 -0.000044549 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964032 RMS 0.000515427 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: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 5.73588 # 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 -1.917825 -0.663731 -0.362709 2 6 0 -1.917928 0.663437 -0.362697 3 6 0 0.666471 1.502406 0.597842 4 6 0 1.345772 0.724595 -0.249859 5 1 0 1.967994 1.184255 -1.039073 6 6 0 1.345898 -0.724375 -0.249869 7 6 0 0.666722 -1.502317 0.597813 8 1 0 1.968210 -1.183917 -1.039081 9 1 0 0.704766 -2.597672 0.537140 10 1 0 0.031837 -1.104222 1.400283 11 1 0 0.031666 1.104191 1.400315 12 1 0 0.704324 2.597769 0.537183 13 1 0 -1.498295 1.256898 -1.186039 14 1 0 -2.332152 1.257092 0.463179 15 1 0 -1.498099 -1.257113 -1.186062 16 1 0 -2.331957 -1.257465 0.463157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327168 0.000000 3 C 3.506194 2.881948 0.000000 4 C 3.548415 3.266222 1.336053 0.000000 5 H 4.355699 3.978584 2.115343 1.105127 0.000000 6 C 3.266236 3.548424 2.477659 1.448970 2.157016 7 C 2.881963 3.506207 3.004723 2.477659 3.404464 8 H 3.978610 4.355718 3.404464 2.157016 2.368172 9 H 3.380509 4.280545 4.100707 3.473862 4.287560 10 H 2.665212 3.167697 2.800212 2.791768 3.864750 11 H 3.167699 2.665219 1.097960 2.143372 3.115508 12 H 4.280520 3.380478 1.097694 2.130651 2.465658 13 H 2.131360 1.098263 2.815798 3.041134 3.470163 14 H 2.131506 1.098216 3.011653 3.784059 4.555582 15 H 1.098263 2.131360 3.934796 3.590437 4.242132 16 H 1.098216 2.131506 4.077450 4.238235 5.168004 6 7 8 9 10 6 C 0.000000 7 C 1.336053 0.000000 8 H 1.105127 2.115343 0.000000 9 H 2.130651 1.097694 2.465658 0.000000 10 H 2.143372 1.097960 3.115508 1.851551 0.000000 11 H 2.791768 2.800212 3.864750 3.860301 2.208413 12 H 3.473862 4.100707 4.287560 5.195441 3.860301 13 H 3.590444 3.934806 4.242149 4.762409 3.821683 14 H 4.238243 4.077463 5.168019 4.907907 3.470218 15 H 3.041148 2.815810 3.470196 3.101473 3.008863 16 H 3.784073 3.011671 4.555608 3.320138 2.547393 11 12 13 14 15 11 H 0.000000 12 H 1.851551 0.000000 13 H 3.008875 3.101444 0.000000 14 H 2.547399 3.320102 1.848037 0.000000 15 H 3.821686 4.762389 2.514011 3.120395 0.000000 16 H 3.470216 4.907882 3.120395 2.514556 1.848037 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): 4.0766217 2.6610009 1.8639388 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 135.8511769391 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) = 0.797065245342E-01 A.U. after 10 cycles Convg = 0.3403D-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 -0.001835784 -0.000014421 -0.000073672 2 6 -0.001835757 0.000014119 -0.000073671 3 6 0.000645398 0.000009358 -0.000219737 4 6 0.001267685 0.000018219 0.000316897 5 1 0.000152836 -0.000009740 0.000095815 6 6 0.001267681 -0.000018016 0.000316899 7 6 0.000645394 -0.000009248 -0.000219740 8 1 0.000152833 0.000009763 0.000095815 9 1 0.000073722 0.000001724 -0.000004440 10 1 0.000006446 -0.000017326 -0.000105194 11 1 0.000006442 0.000017330 -0.000105194 12 1 0.000073724 -0.000001712 -0.000004440 13 1 -0.000106458 -0.000008017 0.000036737 14 1 -0.000203847 -0.000006981 -0.000046405 15 1 -0.000106464 0.000007997 0.000036736 16 1 -0.000203852 0.000006951 -0.000046406 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835784 RMS 0.000485385 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: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 5.98531 # 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 -1.936763 -0.663679 -0.363317 2 6 0 -1.936866 0.663382 -0.363305 3 6 0 0.672998 1.502719 0.595328 4 6 0 1.359034 0.724622 -0.246544 5 1 0 1.989190 1.184068 -1.029601 6 6 0 1.359160 -0.724400 -0.246554 7 6 0 0.673249 -1.502628 0.595299 8 1 0 1.989406 -1.183726 -1.029609 9 1 0 0.713711 -2.597978 0.536049 10 1 0 0.029111 -1.104797 1.390523 11 1 0 0.028940 1.104765 1.390555 12 1 0 0.713268 2.598077 0.536093 13 1 0 -1.509841 1.256902 -1.182821 14 1 0 -2.358146 1.256994 0.459041 15 1 0 -1.509646 -1.257118 -1.182843 16 1 0 -2.357951 -1.257371 0.459018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327061 0.000000 3 C 3.524646 2.904282 0.000000 4 C 3.578169 3.298536 1.335975 0.000000 5 H 4.389899 4.016091 2.115253 1.105155 0.000000 6 C 3.298550 3.578178 2.477830 1.449021 2.156931 7 C 2.904297 3.524659 3.005346 2.477830 3.404458 8 H 4.016118 4.389918 3.404458 2.156931 2.367795 9 H 3.402262 4.297775 4.101328 3.473984 4.287422 10 H 2.671180 3.172922 2.801083 2.792034 3.864947 11 H 3.172925 2.671187 1.097982 2.143304 3.115449 12 H 4.297750 3.402231 1.097698 2.130580 2.465521 13 H 2.131310 1.098282 2.826133 3.064372 3.503142 14 H 2.131389 1.098228 3.044140 3.820824 4.595727 15 H 1.098282 2.131310 3.942401 3.610162 4.269043 16 H 1.098228 2.131389 4.101625 4.271076 5.203293 6 7 8 9 10 6 C 0.000000 7 C 1.335975 0.000000 8 H 1.105155 2.115253 0.000000 9 H 2.130580 1.097698 2.465521 0.000000 10 H 2.143304 1.097982 3.115449 1.851592 0.000000 11 H 2.792034 2.801083 3.864947 3.861270 2.209563 12 H 3.473984 4.101327 4.287422 5.196056 3.861269 13 H 3.610169 3.942410 4.269060 4.770618 3.816817 14 H 4.271083 4.101638 5.203307 4.929812 3.484927 15 H 3.064388 2.826145 3.503174 3.113810 3.002197 16 H 3.820838 3.044158 4.595753 3.352353 2.566914 11 12 13 14 15 11 H 0.000000 12 H 1.851592 0.000000 13 H 3.002209 3.113780 0.000000 14 H 2.566919 3.352317 1.848061 0.000000 15 H 3.816821 4.770599 2.514020 3.120336 0.000000 16 H 3.484925 4.929788 3.120336 2.514366 1.848061 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): 4.0836350 2.6180988 1.8410075 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 135.6162894668 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) = 0.794484139876E-01 A.U. after 10 cycles Convg = 0.3290D-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 -0.001721837 -0.000017690 -0.000042012 2 6 -0.001721813 0.000017407 -0.000042010 3 6 0.000576475 -0.000000672 -0.000251699 4 6 0.001220702 0.000022876 0.000317382 5 1 0.000146266 -0.000010502 0.000099539 6 6 0.001220702 -0.000022681 0.000317386 7 6 0.000576469 0.000000772 -0.000251702 8 1 0.000146262 0.000010525 0.000099540 9 1 0.000064993 0.000001914 -0.000008178 10 1 0.000004706 -0.000017213 -0.000110095 11 1 0.000004702 0.000017215 -0.000110094 12 1 0.000064995 -0.000001903 -0.000008179 13 1 -0.000095699 -0.000009754 0.000044855 14 1 -0.000195606 -0.000008797 -0.000049792 15 1 -0.000095705 0.000009735 0.000044854 16 1 -0.000195611 0.000008768 -0.000049793 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721837 RMS 0.000458895 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: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.23474 # 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 -1.955470 -0.663633 -0.363629 2 6 0 -1.955573 0.663333 -0.363617 3 6 0 0.679119 1.503001 0.592391 4 6 0 1.372496 0.724644 -0.243090 5 1 0 2.010958 1.183897 -1.019541 6 6 0 1.372622 -0.724421 -0.243100 7 6 0 0.679369 -1.502909 0.592362 8 1 0 2.011174 -1.183552 -1.019549 9 1 0 0.722053 -2.598252 0.534463 10 1 0 0.025758 -1.105331 1.379980 11 1 0 0.025587 1.105298 1.380013 12 1 0 0.721610 2.598352 0.534507 13 1 0 -1.520366 1.256902 -1.178812 14 1 0 -2.384800 1.256907 0.454654 15 1 0 -1.520172 -1.257120 -1.178835 16 1 0 -2.384606 -1.257288 0.454632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326966 0.000000 3 C 3.542504 2.925849 0.000000 4 C 3.607936 3.330815 1.335905 0.000000 5 H 4.424494 4.053960 2.115171 1.105180 0.000000 6 C 3.330829 3.607945 2.477983 1.449065 2.156852 7 C 2.925865 3.542516 3.005910 2.477983 3.404451 8 H 4.053987 4.424512 3.404451 2.156852 2.367448 9 H 3.423222 4.314413 4.101887 3.474091 4.287290 10 H 2.675917 3.177101 2.801887 2.792287 3.865137 11 H 3.177104 2.675924 1.098007 2.143251 3.115403 12 H 4.314389 3.423191 1.097702 2.130514 2.465394 13 H 2.131266 1.098304 2.834689 3.086669 3.535668 14 H 2.131287 1.098241 3.076870 3.858422 4.636946 15 H 1.098304 2.131266 3.948720 3.629123 4.295674 16 H 1.098241 2.131287 4.126085 4.304728 5.239614 6 7 8 9 10 6 C 0.000000 7 C 1.335905 0.000000 8 H 1.105180 2.115171 0.000000 9 H 2.130514 1.097702 2.465393 0.000000 10 H 2.143251 1.098007 3.115403 1.851631 0.000000 11 H 2.792287 2.801887 3.865137 3.862163 2.210629 12 H 3.474091 4.101887 4.287290 5.196604 3.862163 13 H 3.629129 3.948728 4.295690 4.777653 3.810257 14 H 4.304734 4.126098 5.239628 4.951884 3.499597 15 H 3.086685 2.834702 3.535701 3.124355 2.993404 16 H 3.858437 3.076888 4.636973 3.384654 2.586351 11 12 13 14 15 11 H 0.000000 12 H 1.851631 0.000000 13 H 2.993416 3.124326 0.000000 14 H 2.586356 3.384617 1.848096 0.000000 15 H 3.810261 4.777634 2.514021 3.120288 0.000000 16 H 3.499596 4.951860 3.120288 2.514195 1.848096 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): 4.0915030 2.5767542 1.8185996 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 135.3891587476 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) = 0.792030508118E-01 A.U. after 10 cycles Convg = 0.4105D-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 -0.001619097 -0.000021784 -0.000014703 2 6 -0.001619077 0.000021517 -0.000014700 3 6 0.000517676 -0.000009591 -0.000279018 4 6 0.001174525 0.000027463 0.000317381 5 1 0.000139482 -0.000011277 0.000102921 6 6 0.001174525 -0.000027276 0.000317386 7 6 0.000517668 0.000009683 -0.000279021 8 1 0.000139479 0.000011298 0.000102923 9 1 0.000057643 0.000002129 -0.000011244 10 1 0.000003819 -0.000017221 -0.000114530 11 1 0.000003815 0.000017223 -0.000114528 12 1 0.000057645 -0.000002119 -0.000011244 13 1 -0.000085879 -0.000012022 0.000054048 14 1 -0.000188169 -0.000011131 -0.000054857 15 1 -0.000085884 0.000012004 0.000054046 16 1 -0.000188173 0.000011103 -0.000054858 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619097 RMS 0.000435176 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: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.48418 # 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 -1.973930 -0.663593 -0.363656 2 6 0 -1.974033 0.663289 -0.363645 3 6 0 0.684859 1.503258 0.589053 4 6 0 1.386110 0.724664 -0.239508 5 1 0 2.033206 1.183739 -1.008918 6 6 0 1.386236 -0.724438 -0.239517 7 6 0 0.685110 -1.503165 0.589024 8 1 0 2.033422 -1.183390 -1.008925 9 1 0 0.729848 -2.598497 0.532420 10 1 0 0.021826 -1.105826 1.368674 11 1 0 0.021655 1.105794 1.368707 12 1 0 0.729406 2.598599 0.532463 13 1 0 -1.529729 1.256897 -1.173926 14 1 0 -2.412200 1.256830 0.449919 15 1 0 -1.529535 -1.257117 -1.173948 16 1 0 -2.412006 -1.257216 0.449897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326882 0.000000 3 C 3.559783 2.946673 0.000000 4 C 3.637656 3.362995 1.335842 0.000000 5 H 4.459388 4.092091 2.115098 1.105204 0.000000 6 C 3.363009 3.637664 2.478122 1.449102 2.156777 7 C 2.946689 3.559795 3.006423 2.478122 3.404443 8 H 4.092118 4.459406 3.404443 2.156777 2.367129 9 H 3.443432 4.330491 4.102393 3.474184 4.287164 10 H 2.679475 3.180275 2.802632 2.792529 3.865321 11 H 3.180279 2.679482 1.098034 2.143211 3.115367 12 H 4.330467 3.443401 1.097706 2.130453 2.465274 13 H 2.131228 1.098331 2.841335 3.107817 3.567504 14 H 2.131199 1.098256 3.109961 3.896879 4.679228 15 H 1.098331 2.131228 3.953654 3.647138 4.321821 16 H 1.098256 2.131199 4.150921 4.339217 5.276960 6 7 8 9 10 6 C 0.000000 7 C 1.335842 0.000000 8 H 1.105204 2.115098 0.000000 9 H 2.130453 1.097706 2.465274 0.000000 10 H 2.143211 1.098034 3.115367 1.851670 0.000000 11 H 2.792529 2.802632 3.865321 3.862989 2.211620 12 H 3.474184 4.102393 4.287164 5.197096 3.862989 13 H 3.647144 3.953662 4.321836 4.783447 3.801920 14 H 4.339223 4.150933 5.276974 4.974215 3.514362 15 H 3.107833 2.841348 3.567538 3.133018 2.982371 16 H 3.896894 3.109979 4.679256 3.417176 2.605879 11 12 13 14 15 11 H 0.000000 12 H 1.851670 0.000000 13 H 2.982383 3.132988 0.000000 14 H 2.605884 3.417139 1.848142 0.000000 15 H 3.801925 4.783429 2.514014 3.120252 0.000000 16 H 3.514361 4.974192 3.120252 2.514046 1.848142 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): 4.1002049 2.5369333 1.7967230 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 135.1698479580 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) = 0.789690587224E-01 A.U. after 10 cycles Convg = 0.3943D-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 -0.001525307 -0.000026993 0.000009387 2 6 -0.001525292 0.000026741 0.000009389 3 6 0.000466700 -0.000017738 -0.000302905 4 6 0.001129312 0.000031965 0.000317017 5 1 0.000132561 -0.000012053 0.000106023 6 6 0.001129315 -0.000031786 0.000317024 7 6 0.000466690 0.000017822 -0.000302908 8 1 0.000132558 0.000012073 0.000106025 9 1 0.000051332 0.000002361 -0.000013819 10 1 0.000003606 -0.000017303 -0.000118582 11 1 0.000003602 0.000017305 -0.000118580 12 1 0.000051333 -0.000002352 -0.000013820 13 1 -0.000077027 -0.000014974 0.000064723 14 1 -0.000181174 -0.000014138 -0.000061847 15 1 -0.000077032 0.000014958 0.000064721 16 1 -0.000181179 0.000014111 -0.000061849 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525307 RMS 0.000413695 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: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.73362 # 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 -1.992124 -0.663557 -0.363407 2 6 0 -1.992226 0.663251 -0.363395 3 6 0 0.690238 1.503492 0.585325 4 6 0 1.399833 0.724681 -0.235804 5 1 0 2.055852 1.183594 -0.997751 6 6 0 1.399959 -0.724453 -0.235813 7 6 0 0.690489 -1.503398 0.585296 8 1 0 2.056067 -1.183242 -0.997758 9 1 0 0.737136 -2.598718 0.529944 10 1 0 0.017359 -1.106287 1.356622 11 1 0 0.017188 1.106254 1.356655 12 1 0 0.736694 2.598821 0.529987 13 1 0 -1.537773 1.256887 -1.168050 14 1 0 -2.440441 1.256763 0.444722 15 1 0 -1.537579 -1.257109 -1.168073 16 1 0 -2.440247 -1.257153 0.444699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326808 0.000000 3 C 3.576487 2.966764 0.000000 4 C 3.667268 3.395013 1.335785 0.000000 5 H 4.494493 4.130387 2.115033 1.105226 0.000000 6 C 3.395028 3.667276 2.478248 1.449135 2.156708 7 C 2.966780 3.576499 3.006890 2.478248 3.404435 8 H 4.130414 4.494511 3.404435 2.156708 2.366835 9 H 3.462916 4.346023 4.102852 3.474266 4.287044 10 H 2.681889 3.182476 2.803322 2.792758 3.865499 11 H 3.182480 2.681896 1.098064 2.143182 3.115342 12 H 4.346000 3.462885 1.097709 2.130396 2.465163 13 H 2.131195 1.098363 2.845904 3.127595 3.598404 14 H 2.131124 1.098274 3.143532 3.936232 4.722576 15 H 1.098363 2.131195 3.957081 3.664015 4.347274 16 H 1.098274 2.131124 4.176227 4.374582 5.315338 6 7 8 9 10 6 C 0.000000 7 C 1.335785 0.000000 8 H 1.105226 2.115033 0.000000 9 H 2.130396 1.097709 2.465163 0.000000 10 H 2.143182 1.098064 3.115342 1.851709 0.000000 11 H 2.792758 2.803322 3.865499 3.863754 2.212541 12 H 3.474266 4.102852 4.287044 5.197539 3.863754 13 H 3.664020 3.957089 4.347288 4.787911 3.791701 14 H 4.374587 4.176239 5.315351 4.996899 3.529355 15 H 3.127612 2.845918 3.598438 3.139667 2.968950 16 H 3.936248 3.143551 4.722604 3.450048 2.625679 11 12 13 14 15 11 H 0.000000 12 H 1.851709 0.000000 13 H 2.968961 3.139637 0.000000 14 H 2.625683 3.450011 1.848200 0.000000 15 H 3.791706 4.787894 2.513997 3.120227 0.000000 16 H 3.529355 4.996876 3.120228 2.513916 1.848200 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): 4.1097360 2.4986117 1.7753876 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 134.9585133870 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) = 0.787452775255E-01 A.U. after 10 cycles Convg = 0.3989D-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 -0.001438847 -0.000033672 0.000031071 2 6 -0.001438836 0.000033434 0.000031076 3 6 0.000421917 -0.000025299 -0.000324255 4 6 0.001085159 0.000036382 0.000316400 5 1 0.000125559 -0.000012825 0.000108886 6 6 0.001085162 -0.000036211 0.000316408 7 6 0.000421905 0.000025376 -0.000324257 8 1 0.000125555 0.000012844 0.000108889 9 1 0.000045821 0.000002601 -0.000016040 10 1 0.000003934 -0.000017430 -0.000122299 11 1 0.000003930 0.000017433 -0.000122296 12 1 0.000045823 -0.000002593 -0.000016041 13 1 -0.000069289 -0.000018807 0.000077344 14 1 -0.000174247 -0.000018010 -0.000071114 15 1 -0.000069295 0.000018793 0.000077342 16 1 -0.000174251 0.000017985 -0.000071116 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438847 RMS 0.000394095 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: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.98306 # 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 -2.010027 -0.663526 -0.362883 2 6 0 -2.010129 0.663217 -0.362871 3 6 0 0.695270 1.503705 0.581218 4 6 0 1.413622 0.724697 -0.231988 5 1 0 2.078816 1.183460 -0.986060 6 6 0 1.413748 -0.724466 -0.231997 7 6 0 0.695520 -1.503610 0.581189 8 1 0 2.079031 -1.183104 -0.986067 9 1 0 0.743946 -2.598917 0.527056 10 1 0 0.012396 -1.106714 1.343836 11 1 0 0.012225 1.106680 1.343870 12 1 0 0.743504 2.599021 0.527099 13 1 0 -1.544331 1.256873 -1.161052 14 1 0 -2.469625 1.256706 0.438930 15 1 0 -1.544138 -1.257096 -1.161075 16 1 0 -2.469432 -1.257101 0.438907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326743 0.000000 3 C 3.592610 2.986119 0.000000 4 C 3.696711 3.426804 1.335735 0.000000 5 H 4.529718 4.168751 2.114974 1.105247 0.000000 6 C 3.426818 3.696719 2.478362 1.449163 2.156643 7 C 2.986135 3.592621 3.007315 2.478362 3.404427 8 H 4.168779 4.529736 3.404427 2.156643 2.366565 9 H 3.481681 4.361011 4.103268 3.474338 4.286931 10 H 2.683189 3.183727 2.803960 2.792977 3.865670 11 H 3.183731 2.683196 1.098096 2.143164 3.115327 12 H 4.360988 3.481649 1.097713 2.130343 2.465059 13 H 2.131168 1.098402 2.848200 3.145769 3.628114 14 H 2.131063 1.098295 3.177706 3.976528 4.766999 15 H 1.098402 2.131168 3.958858 3.679545 4.371812 16 H 1.098295 2.131063 4.202099 4.410866 5.354758 6 7 8 9 10 6 C 0.000000 7 C 1.335735 0.000000 8 H 1.105247 2.114974 0.000000 9 H 2.130343 1.097713 2.465059 0.000000 10 H 2.143164 1.098096 3.115327 1.851746 0.000000 11 H 2.792977 2.803960 3.865670 3.864460 2.213394 12 H 3.474338 4.103268 4.286931 5.197938 3.864460 13 H 3.679549 3.958864 4.371826 4.790933 3.779472 14 H 4.410871 4.202110 5.354771 5.020024 3.544721 15 H 3.145786 2.848214 3.628148 3.144137 2.952964 16 H 3.976544 3.177725 4.767027 3.483395 2.645938 11 12 13 14 15 11 H 0.000000 12 H 1.851746 0.000000 13 H 2.952975 3.144107 0.000000 14 H 2.645942 3.483358 1.848272 0.000000 15 H 3.779478 4.790916 2.513969 3.120215 0.000000 16 H 3.544721 5.020002 3.120216 2.513807 1.848272 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): 4.1201019 2.4617755 1.7546062 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 134.7554010003 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) = 0.785306798452E-01 A.U. after 10 cycles Convg = 0.5143D-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 -0.001358596 -0.000042252 0.000050913 2 6 -0.001358588 0.000042027 0.000050919 3 6 0.000382224 -0.000032372 -0.000343663 4 6 0.001042109 0.000040700 0.000315580 5 1 0.000118522 -0.000013582 0.000111519 6 6 0.001042113 -0.000040537 0.000315589 7 6 0.000382210 0.000032443 -0.000343665 8 1 0.000118519 0.000013600 0.000111523 9 1 0.000040947 0.000002840 -0.000018004 10 1 0.000004695 -0.000017577 -0.000125685 11 1 0.000004691 0.000017580 -0.000125682 12 1 0.000040949 -0.000002833 -0.000018005 13 1 -0.000062938 -0.000023767 0.000092437 14 1 -0.000166954 -0.000022990 -0.000083104 15 1 -0.000062944 0.000023753 0.000092435 16 1 -0.000166959 0.000022965 -0.000083106 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358596 RMS 0.000376154 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: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 7.23249 # 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 -2.027611 -0.663499 -0.362087 2 6 0 -2.027713 0.663186 -0.362074 3 6 0 0.699963 1.503898 0.576741 4 6 0 1.427436 0.724711 -0.228068 5 1 0 2.102016 1.183338 -0.973868 6 6 0 1.427562 -0.724478 -0.228077 7 6 0 0.700214 -1.503802 0.576712 8 1 0 2.102231 -1.182979 -0.973875 9 1 0 0.750296 -2.599096 0.523768 10 1 0 0.006981 -1.107108 1.330339 11 1 0 0.006810 1.107073 1.330373 12 1 0 0.749855 2.599201 0.523810 13 1 0 -1.549229 1.256853 -1.152773 14 1 0 -2.499858 1.256660 0.432392 15 1 0 -1.549036 -1.257077 -1.152796 16 1 0 -2.499665 -1.257059 0.432369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326685 0.000000 3 C 3.608138 3.004727 0.000000 4 C 3.725914 3.458294 1.335690 0.000000 5 H 4.564964 4.207078 2.114923 1.105267 0.000000 6 C 3.458308 3.725921 2.478465 1.449188 2.156584 7 C 3.004743 3.608149 3.007699 2.478465 3.404419 8 H 4.207105 4.564982 3.404419 2.156584 2.366317 9 H 3.499720 4.375447 4.103644 3.474401 4.286824 10 H 2.683404 3.184051 2.804547 2.793185 3.865835 11 H 3.184056 2.683411 1.098131 2.143156 3.115321 12 H 4.375424 3.499689 1.097716 2.130294 2.464964 13 H 2.131146 1.098449 2.848002 3.162087 3.656364 14 H 2.131014 1.098321 3.212603 4.017812 4.812502 15 H 1.098449 2.131146 3.958823 3.693507 4.395204 16 H 1.098321 2.131014 4.228634 4.448113 5.395230 6 7 8 9 10 6 C 0.000000 7 C 1.335690 0.000000 8 H 1.105267 2.114923 0.000000 9 H 2.130294 1.097716 2.464964 0.000000 10 H 2.143156 1.098131 3.115321 1.851784 0.000000 11 H 2.793185 2.804547 3.865835 3.865109 2.214181 12 H 3.474401 4.103644 4.286824 5.198296 3.865109 13 H 3.693511 3.958829 4.395218 4.792384 3.765095 14 H 4.448118 4.228644 5.395242 5.043679 3.560610 15 H 3.162105 2.848017 3.656399 3.146238 2.934219 16 H 4.017828 3.212622 4.812531 3.517337 2.666854 11 12 13 14 15 11 H 0.000000 12 H 1.851784 0.000000 13 H 2.934230 3.146207 0.000000 14 H 2.666857 3.517300 1.848362 0.000000 15 H 3.765102 4.792368 2.513930 3.120217 0.000000 16 H 3.560611 5.043657 3.120217 2.513719 1.848362 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): 4.1313126 2.4264196 1.7343952 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 134.5608339315 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) = 0.783243159840E-01 A.U. after 10 cycles Convg = 0.5321D-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 -0.001283820 -0.000053240 0.000069254 2 6 -0.001283815 0.000053027 0.000069262 3 6 0.000346913 -0.000038973 -0.000361464 4 6 0.001000193 0.000044873 0.000314550 5 1 0.000111503 -0.000014307 0.000113885 6 6 0.001000199 -0.000044717 0.000314559 7 6 0.000346897 0.000039041 -0.000361466 8 1 0.000111499 0.000014324 0.000113890 9 1 0.000036599 0.000003070 -0.000019778 10 1 0.000005801 -0.000017709 -0.000128678 11 1 0.000005797 0.000017712 -0.000128674 12 1 0.000036601 -0.000003064 -0.000019780 13 1 -0.000058405 -0.000030142 0.000110560 14 1 -0.000158774 -0.000029363 -0.000098339 15 1 -0.000058411 0.000030129 0.000110558 16 1 -0.000158779 0.000029340 -0.000098340 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283820 RMS 0.000359757 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: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 7.48193 # 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 -2.044843 -0.663475 -0.361019 2 6 0 -2.044945 0.663160 -0.361006 3 6 0 0.704328 1.504071 0.571905 4 6 0 1.441228 0.724723 -0.224055 5 1 0 2.125360 1.183227 -0.961207 6 6 0 1.441354 -0.724488 -0.224065 7 6 0 0.704579 -1.503975 0.571876 8 1 0 2.125576 -1.182863 -0.961213 9 1 0 0.756200 -2.599256 0.520092 10 1 0 0.001164 -1.107468 1.316162 11 1 0 0.000993 1.107433 1.316196 12 1 0 0.755759 2.599362 0.520134 13 1 0 -1.552294 1.256825 -1.143038 14 1 0 -2.531233 1.256624 0.424931 15 1 0 -1.552102 -1.257050 -1.143061 16 1 0 -2.531041 -1.257028 0.424908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326635 0.000000 3 C 3.623058 3.022575 0.000000 4 C 3.754803 3.489405 1.335649 0.000000 5 H 4.600123 4.245251 2.114877 1.105285 0.000000 6 C 3.489419 3.754810 2.478558 1.449211 2.156529 7 C 3.022591 3.623068 3.008046 2.478558 3.404411 8 H 4.245279 4.600140 3.404411 2.156529 2.366090 9 H 3.517023 4.389317 4.103982 3.474457 4.286725 10 H 2.682575 3.183485 2.805084 2.793381 3.865993 11 H 3.183490 2.682582 1.098167 2.143156 3.115324 12 H 4.389294 3.516991 1.097719 2.130248 2.464877 13 H 2.131129 1.098506 2.845085 3.176293 3.682882 14 H 2.130979 1.098351 3.248337 4.060117 4.859077 15 H 1.098506 2.131129 3.956814 3.705674 4.417211 16 H 1.098351 2.130979 4.255924 4.486358 5.436748 6 7 8 9 10 6 C 0.000000 7 C 1.335649 0.000000 8 H 1.105285 2.114877 0.000000 9 H 2.130248 1.097719 2.464877 0.000000 10 H 2.143156 1.098167 3.115324 1.851820 0.000000 11 H 2.793381 2.805084 3.865993 3.865703 2.214901 12 H 3.474457 4.103982 4.286725 5.198617 3.865703 13 H 3.705677 3.956820 4.417224 4.792130 3.748437 14 H 4.486363 4.255935 5.436761 5.067947 3.577186 15 H 3.176311 2.845099 3.682918 3.145767 2.912522 16 H 4.060133 3.248356 4.859106 3.551984 2.688636 11 12 13 14 15 11 H 0.000000 12 H 1.851820 0.000000 13 H 2.912533 3.145736 0.000000 14 H 2.688640 3.551947 1.848472 0.000000 15 H 3.748444 4.792114 2.513876 3.120234 0.000000 16 H 3.577187 5.067925 3.120234 2.513652 1.848472 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): 4.1433764 2.3925437 1.7147732 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 134.3751755877 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) = 0.781252745170E-01 A.U. after 10 cycles Convg = 0.6416D-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 -0.001214113 -0.000067183 0.000086234 2 6 -0.001214113 0.000066981 0.000086242 3 6 0.000315622 -0.000045052 -0.000377704 4 6 0.000959424 0.000048811 0.000313214 5 1 0.000104560 -0.000014971 0.000115887 6 6 0.000959431 -0.000048663 0.000313225 7 6 0.000315604 0.000045114 -0.000377705 8 1 0.000104555 0.000014986 0.000115892 9 1 0.000032709 0.000003280 -0.000021405 10 1 0.000007170 -0.000017784 -0.000131134 11 1 0.000007165 0.000017787 -0.000131130 12 1 0.000032710 -0.000003274 -0.000021407 13 1 -0.000056281 -0.000038250 0.000132247 14 1 -0.000149074 -0.000037440 -0.000117349 15 1 -0.000056288 0.000038237 0.000132245 16 1 -0.000149081 0.000037419 -0.000117350 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214113 RMS 0.000344873 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 7.73136 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.061692 -0.663454 -0.359685 2 6 0 -2.061793 0.663136 -0.359673 3 6 0 0.708379 1.504227 0.566730 4 6 0 1.454947 0.724735 -0.219965 5 1 0 2.148744 1.183125 -0.948123 6 6 0 1.455073 -0.724498 -0.219974 7 6 0 0.708629 -1.504129 0.566701 8 1 0 2.148960 -1.182759 -0.948129 9 1 0 0.761672 -2.599398 0.516042 10 1 0 -0.004985 -1.107795 1.301362 11 1 0 -0.005156 1.107759 1.301397 12 1 0 0.761230 2.599505 0.516084 13 1 0 -1.553375 1.256790 -1.131654 14 1 0 -2.563831 1.256599 0.416351 15 1 0 -1.553183 -1.257015 -1.131678 16 1 0 -2.563639 -1.257008 0.416327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326591 0.000000 3 C 3.637358 3.039656 0.000000 4 C 3.783298 3.520054 1.335612 0.000000 5 H 4.635072 4.283140 2.114838 1.105302 0.000000 6 C 3.520069 3.783305 2.478642 1.449232 2.156480 7 C 3.039672 3.637368 3.008356 2.478642 3.404403 8 H 4.283168 4.635089 3.404403 2.156480 2.365884 9 H 3.533576 4.402608 4.104283 3.474506 4.286634 10 H 2.680776 3.182090 2.805571 2.793564 3.866142 11 H 3.182095 2.680783 1.098205 2.143164 3.115334 12 H 4.402586 3.533544 1.097722 2.130206 2.464798 13 H 2.131117 1.098576 2.839237 3.188145 3.707398 14 H 2.130958 1.098387 3.285010 4.103457 4.906685 15 H 1.098576 2.131117 3.952683 3.715831 4.437594 16 H 1.098387 2.130958 4.284057 4.525617 5.479283 6 7 8 9 10 6 C 0.000000 7 C 1.335612 0.000000 8 H 1.105302 2.114838 0.000000 9 H 2.130205 1.097722 2.464798 0.000000 10 H 2.143163 1.098205 3.115334 1.851856 0.000000 11 H 2.793564 2.805571 3.866142 3.866241 2.215554 12 H 3.474506 4.104283 4.286634 5.198903 3.866241 13 H 3.715834 3.952688 4.437608 4.790045 3.729389 14 H 4.525621 4.284066 5.479295 5.092899 3.594621 15 H 3.188163 2.839251 3.707434 3.142535 2.887709 16 H 4.103474 3.285030 4.906714 3.587429 2.711505 11 12 13 14 15 11 H 0.000000 12 H 1.851856 0.000000 13 H 2.887721 3.142503 0.000000 14 H 2.711509 3.587392 1.848605 0.000000 15 H 3.729396 4.790029 2.513805 3.120266 0.000000 16 H 3.594622 5.092878 3.120266 2.513607 1.848605 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): 4.1562910 2.3601448 1.6957586 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 134.1987690946 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) = 0.779326679294E-01 A.U. after 10 cycles Convg = 0.6307D-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 49.24 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 -0.001149358 -0.000084603 0.000101779 2 6 -0.001149362 0.000084411 0.000101788 3 6 0.000288292 -0.000050467 -0.000392110 4 6 0.000919792 0.000052365 0.000311368 5 1 0.000097773 -0.000015527 0.000117356 6 6 0.000919799 -0.000052224 0.000311379 7 6 0.000288274 0.000050526 -0.000392111 8 1 0.000097769 0.000015542 0.000117361 9 1 0.000029244 0.000003456 -0.000022900 10 1 0.000008712 -0.000017743 -0.000132816 11 1 0.000008707 0.000017746 -0.000132812 12 1 0.000029246 -0.000003450 -0.000022902 13 1 -0.000057330 -0.000048388 0.000157888 14 1 -0.000137106 -0.000047524 -0.000140577 15 1 -0.000057337 0.000048374 0.000157886 16 1 -0.000137114 0.000047505 -0.000140578 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149362 RMS 0.000331538 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: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 7.98078 # 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 -2.078130 -0.663436 -0.358099 2 6 0 -2.078231 0.663116 -0.358087 3 6 0 0.712137 1.504364 0.561244 4 6 0 1.468542 0.724745 -0.215814 5 1 0 2.172045 1.183035 -0.934687 6 6 0 1.468668 -0.724506 -0.215823 7 6 0 0.712387 -1.504266 0.561215 8 1 0 2.172261 -1.182664 -0.934692 9 1 0 0.766728 -2.599523 0.511640 10 1 0 -0.011371 -1.108088 1.286029 11 1 0 -0.011542 1.108051 1.286064 12 1 0 0.766287 2.599631 0.511682 13 1 0 -1.552368 1.256743 -1.118432 14 1 0 -2.597697 1.256586 0.406436 15 1 0 -1.552176 -1.256969 -1.118456 16 1 0 -2.597505 -1.257000 0.406412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326552 0.000000 3 C 3.651047 3.055982 0.000000 4 C 3.811322 3.550161 1.335580 0.000000 5 H 4.669679 4.320606 2.114804 1.105316 0.000000 6 C 3.550176 3.811329 2.478717 1.449252 2.156436 7 C 3.055997 3.651056 3.008630 2.478717 3.404395 8 H 4.320634 4.669696 3.404395 2.156436 2.365699 9 H 3.549380 4.415318 4.104550 3.474549 4.286551 10 H 2.678127 3.179967 2.806008 2.793734 3.866281 11 H 3.179973 2.678135 1.098243 2.143177 3.115350 12 H 4.415296 3.549348 1.097724 2.130167 2.464728 13 H 2.131108 1.098659 2.830303 3.197442 3.729672 14 H 2.130950 1.098429 3.322704 4.147812 4.955246 15 H 1.098659 2.131108 3.946324 3.723801 4.456143 16 H 1.098429 2.130950 4.313101 4.565875 5.522764 6 7 8 9 10 6 C 0.000000 7 C 1.335580 0.000000 8 H 1.105316 2.114804 0.000000 9 H 2.130167 1.097724 2.464728 0.000000 10 H 2.143177 1.098243 3.115350 1.851890 0.000000 11 H 2.793734 2.806008 3.866281 3.866723 2.216139 12 H 3.474549 4.104550 4.286551 5.199155 3.866723 13 H 3.723803 3.946328 4.456156 4.786035 3.707901 14 H 4.565879 4.313110 5.522777 5.118594 3.613094 15 H 3.197462 2.830318 3.729708 3.136396 2.859684 16 H 4.147829 3.322723 4.955275 3.623742 2.735688 11 12 13 14 15 11 H 0.000000 12 H 1.851890 0.000000 13 H 2.859695 3.136364 0.000000 14 H 2.735691 3.623705 1.848766 0.000000 15 H 3.707909 4.786020 2.513713 3.120316 0.000000 16 H 3.613096 5.118572 3.120316 2.513586 1.848766 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): 4.1700343 2.3292060 1.6773649 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 134.0318397039 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) = 0.777456424072E-01 A.U. after 10 cycles Convg = 0.5972D-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 -0.001089702 -0.000105851 0.000115589 2 6 -0.001089711 0.000105669 0.000115600 3 6 0.000265165 -0.000055005 -0.000404039 4 6 0.000881261 0.000055318 0.000308679 5 1 0.000091242 -0.000015915 0.000118048 6 6 0.000881268 -0.000055183 0.000308691 7 6 0.000265146 0.000055061 -0.000404040 8 1 0.000091237 0.000015929 0.000118053 9 1 0.000026201 0.000003581 -0.000024253 10 1 0.000010334 -0.000017510 -0.000133386 11 1 0.000010329 0.000017514 -0.000133382 12 1 0.000026203 -0.000003576 -0.000024255 13 1 -0.000062418 -0.000060752 0.000187522 14 1 -0.000122059 -0.000059825 -0.000168173 15 1 -0.000062428 0.000060737 0.000187520 16 1 -0.000122068 0.000059809 -0.000168174 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089711 RMS 0.000319836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 8.23021 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.094145 -0.663421 -0.356284 2 6 0 -2.094246 0.663097 -0.356271 3 6 0 0.715641 1.504484 0.555495 4 6 0 1.481957 0.724756 -0.211627 5 1 0 2.195123 1.182954 -0.920993 6 6 0 1.482083 -0.724515 -0.211636 7 6 0 0.715891 -1.504386 0.555465 8 1 0 2.195338 -1.182580 -0.920998 9 1 0 0.771398 -2.599633 0.506917 10 1 0 -0.017864 -1.108346 1.270293 11 1 0 -0.018035 1.108309 1.270329 12 1 0 0.770957 2.599742 0.506959 13 1 0 -1.549252 1.256684 -1.103202 14 1 0 -2.632825 1.256585 0.394966 15 1 0 -1.549060 -1.256910 -1.103226 16 1 0 -2.632633 -1.257005 0.394942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326518 0.000000 3 C 3.664157 3.071598 0.000000 4 C 3.838810 3.579658 1.335550 0.000000 5 H 4.703809 4.357505 2.114773 1.105329 0.000000 6 C 3.579673 3.838817 2.478782 1.449271 2.156398 7 C 3.071614 3.664167 3.008870 2.478782 3.404387 8 H 4.357533 4.703826 3.404387 2.156398 2.365535 9 H 3.564459 4.427462 4.104783 3.474588 4.286477 10 H 2.674818 3.177276 2.806394 2.793889 3.866407 11 H 3.177283 2.674826 1.098282 2.143194 3.115370 12 H 4.427440 3.564428 1.097727 2.130131 2.464667 13 H 2.131102 1.098758 2.818229 3.204072 3.749531 14 H 2.130956 1.098478 3.361465 4.193117 5.004624 15 H 1.098758 2.131102 3.937705 3.729478 4.472701 16 H 1.098478 2.130956 4.343102 4.607076 5.567074 6 7 8 9 10 6 C 0.000000 7 C 1.335550 0.000000 8 H 1.105329 2.114773 0.000000 9 H 2.130131 1.097727 2.464667 0.000000 10 H 2.143194 1.098282 3.115370 1.851922 0.000000 11 H 2.793889 2.806394 3.866407 3.867148 2.216655 12 H 3.474588 4.104783 4.286477 5.199374 3.867148 13 H 3.729481 3.937709 4.472714 4.780071 3.684019 14 H 4.607080 4.343112 5.567087 5.145064 3.632783 15 H 3.204092 2.818245 3.749567 3.127297 2.828467 16 H 4.193134 3.361485 5.004653 3.660958 2.761405 11 12 13 14 15 11 H 0.000000 12 H 1.851921 0.000000 13 H 2.828478 3.127265 0.000000 14 H 2.761408 3.660921 1.848956 0.000000 15 H 3.684028 4.780056 2.513594 3.120382 0.000000 16 H 3.632786 5.145043 3.120382 2.513590 1.848956 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): 4.1845523 2.2996806 1.6595936 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 133.8743555457 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) = 0.775634185887E-01 A.U. after 10 cycles Convg = 0.5637D-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 -0.001035553 -0.000130905 0.000127118 2 6 -0.001035567 0.000130731 0.000127129 3 6 0.000246749 -0.000058382 -0.000412432 4 6 0.000843766 0.000057398 0.000304679 5 1 0.000085076 -0.000016062 0.000117648 6 6 0.000843771 -0.000057269 0.000304689 7 6 0.000246729 0.000058436 -0.000412432 8 1 0.000085071 0.000016074 0.000117653 9 1 0.000023612 0.000003637 -0.000025419 10 1 0.000011944 -0.000017004 -0.000132426 11 1 0.000011940 0.000017008 -0.000132422 12 1 0.000023614 -0.000003632 -0.000025421 13 1 -0.000072398 -0.000075310 0.000220562 14 1 -0.000103167 -0.000074345 -0.000199742 15 1 -0.000072409 0.000075293 0.000220560 16 1 -0.000103178 0.000074332 -0.000199744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035567 RMS 0.000309856 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: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 8.47963 # 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 -2.109750 -0.663407 -0.354279 2 6 0 -2.109851 0.663081 -0.354266 3 6 0 0.718949 1.504588 0.549547 4 6 0 1.495143 0.724766 -0.207433 5 1 0 2.217827 1.182884 -0.907169 6 6 0 1.495269 -0.724523 -0.207442 7 6 0 0.719199 -1.504488 0.549518 8 1 0 2.218043 -1.182507 -0.907172 9 1 0 0.775727 -2.599726 0.501920 10 1 0 -0.024295 -1.108568 1.254336 11 1 0 -0.024466 1.108530 1.254373 12 1 0 0.775286 2.599836 0.501962 13 1 0 -1.544129 1.256610 -1.085841 14 1 0 -2.669145 1.256597 0.381736 15 1 0 -1.543937 -1.256835 -1.085866 16 1 0 -2.668953 -1.257022 0.381712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326488 0.000000 3 C 3.676770 3.086603 0.000000 4 C 3.865727 3.608511 1.335522 0.000000 5 H 4.737341 4.393711 2.114746 1.105339 0.000000 6 C 3.608526 3.865733 2.478838 1.449289 2.156365 7 C 3.086619 3.676779 3.009075 2.478838 3.404378 8 H 4.393739 4.737358 3.404378 2.156365 2.365391 9 H 3.578881 4.439091 4.104983 3.474621 4.286412 10 H 2.671129 3.174253 2.806728 2.794025 3.866519 11 H 3.174260 2.671137 1.098319 2.143213 3.115392 12 H 4.439069 3.578850 1.097729 2.130100 2.464615 13 H 2.131097 1.098872 2.803125 3.208058 3.766919 14 H 2.130975 1.098531 3.401300 4.239253 5.054623 15 H 1.098872 2.131097 3.926918 3.732881 4.487208 16 H 1.098531 2.130975 4.374076 4.649116 5.612039 6 7 8 9 10 6 C 0.000000 7 C 1.335522 0.000000 8 H 1.105339 2.114746 0.000000 9 H 2.130100 1.097729 2.464615 0.000000 10 H 2.143213 1.098319 3.115392 1.851950 0.000000 11 H 2.794025 2.806728 3.866519 3.867513 2.217098 12 H 3.474621 4.104983 4.286412 5.199563 3.867513 13 H 3.732883 3.926921 4.487220 4.772216 3.657922 14 H 4.649120 4.374084 5.612051 5.172313 3.653856 15 H 3.208078 2.803140 3.766955 3.115328 2.794252 16 H 4.239270 3.401319 5.054652 3.699071 2.788858 11 12 13 14 15 11 H 0.000000 12 H 1.851950 0.000000 13 H 2.794263 3.115295 0.000000 14 H 2.788862 3.699034 1.849174 0.000000 15 H 3.657931 4.772201 2.513444 3.120463 0.000000 16 H 3.653860 5.172292 3.120463 2.513619 1.849174 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): 4.1997495 2.2714726 1.6424246 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 133.7258518342 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) = 0.773853673741E-01 A.U. after 10 cycles Convg = 0.5516D-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 -0.000987543 -0.000159098 0.000135563 2 6 -0.000987563 0.000158931 0.000135577 3 6 0.000233786 -0.000060304 -0.000415831 4 6 0.000807198 0.000058314 0.000298787 5 1 0.000079378 -0.000015894 0.000115809 6 6 0.000807203 -0.000058191 0.000298798 7 6 0.000233766 0.000060356 -0.000415830 8 1 0.000079373 0.000015905 0.000115814 9 1 0.000021534 0.000003607 -0.000026317 10 1 0.000013477 -0.000016149 -0.000129483 11 1 0.000013472 0.000016154 -0.000129479 12 1 0.000021537 -0.000003603 -0.000026318 13 1 -0.000087859 -0.000091641 0.000255478 14 1 -0.000079936 -0.000090742 -0.000234022 15 1 -0.000087873 0.000091621 0.000255476 16 1 -0.000079950 0.000090734 -0.000234023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987563 RMS 0.000301627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 8.72905 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.124996 -0.663395 -0.352140 2 6 0 -2.125097 0.663066 -0.352127 3 6 0 0.722147 1.504673 0.543489 4 6 0 1.508066 0.724776 -0.203264 5 1 0 2.240008 1.182824 -0.893367 6 6 0 1.508192 -0.724531 -0.203273 7 6 0 0.722396 -1.504573 0.543460 8 1 0 2.240223 -1.182444 -0.893371 9 1 0 0.779788 -2.599805 0.496714 10 1 0 -0.030455 -1.108751 1.238386 11 1 0 -0.030625 1.108713 1.238423 12 1 0 0.779348 2.599916 0.496755 13 1 0 -1.537264 1.256517 -1.066318 14 1 0 -2.706507 1.256622 0.366585 15 1 0 -1.537073 -1.256742 -1.066343 16 1 0 -2.706315 -1.257053 0.366560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326461 0.000000 3 C 3.689023 3.101165 0.000000 4 C 3.892084 3.636735 1.335496 0.000000 5 H 4.770189 4.429134 2.114721 1.105346 0.000000 6 C 3.636750 3.892091 2.478885 1.449307 2.156337 7 C 3.101181 3.689031 3.009246 2.478885 3.404368 8 H 4.429162 4.770206 3.404368 2.156337 2.365268 9 H 3.592772 4.450305 4.105150 3.474651 4.286357 10 H 2.667437 3.171214 2.807005 2.794141 3.866613 11 H 3.171221 2.667445 1.098354 2.143231 3.115413 12 H 4.450284 3.592741 1.097730 2.130072 2.464572 13 H 2.131089 1.099000 2.785318 3.209618 3.781948 14 H 2.131005 1.098586 3.442163 4.286048 5.104991 15 H 1.099000 2.131089 3.914211 3.734192 4.499749 16 H 1.098586 2.131005 4.405994 4.691839 5.657431 6 7 8 9 10 6 C 0.000000 7 C 1.335496 0.000000 8 H 1.105346 2.114721 0.000000 9 H 2.130072 1.097730 2.464572 0.000000 10 H 2.143231 1.098354 3.115413 1.851975 0.000000 11 H 2.794141 2.807005 3.866613 3.867817 2.217464 12 H 3.474651 4.105150 4.286357 5.199721 3.867817 13 H 3.734194 3.914214 4.499761 4.762670 3.629963 14 H 4.691843 4.406002 5.657443 5.200309 3.676449 15 H 3.209638 2.785334 3.781984 3.100776 2.757458 16 H 4.286065 3.442182 5.105020 3.738026 2.818209 11 12 13 14 15 11 H 0.000000 12 H 1.851975 0.000000 13 H 2.757470 3.100743 0.000000 14 H 2.818213 3.737989 1.849416 0.000000 15 H 3.629973 4.762655 2.513259 3.120553 0.000000 16 H 3.676453 5.200289 3.120553 2.513674 1.849416 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): 4.2154795 2.2444173 1.6258064 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 133.5852433383 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) = 0.772111151557E-01 A.U. after 10 cycles Convg = 0.6811D-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=3.49D-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 -0.000946444 -0.000188871 0.000139920 2 6 -0.000946469 0.000188711 0.000139936 3 6 0.000227139 -0.000060523 -0.000412467 4 6 0.000771410 0.000057807 0.000290372 5 1 0.000074213 -0.000015354 0.000112205 6 6 0.000771415 -0.000057690 0.000290382 7 6 0.000227119 0.000060574 -0.000412466 8 1 0.000074208 0.000015364 0.000112209 9 1 0.000020047 0.000003485 -0.000026822 10 1 0.000014909 -0.000014900 -0.000124168 11 1 0.000014905 0.000014905 -0.000124165 12 1 0.000020050 -0.000003481 -0.000026823 13 1 -0.000108789 -0.000108787 0.000289589 14 1 -0.000052446 -0.000108164 -0.000268644 15 1 -0.000108804 0.000108763 0.000289588 16 1 -0.000052462 0.000108161 -0.000268646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946469 RMS 0.000295000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 8.97849 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139983 -0.663383 -0.349941 2 6 0 -2.140084 0.663052 -0.349928 3 6 0 0.725350 1.504742 0.537429 4 6 0 1.520710 0.724787 -0.199155 5 1 0 2.261529 1.182775 -0.879765 6 6 0 1.520836 -0.724539 -0.199163 7 6 0 0.725600 -1.504641 0.537400 8 1 0 2.261744 -1.182392 -0.879768 9 1 0 0.783685 -2.599868 0.491385 10 1 0 -0.036099 -1.108894 1.222711 11 1 0 -0.036269 1.108855 1.222748 12 1 0 0.783245 2.599980 0.491425 13 1 0 -1.529109 1.256406 -1.044721 14 1 0 -2.744677 1.256658 0.349434 15 1 0 -1.528918 -1.256630 -1.044747 16 1 0 -2.744485 -1.257095 0.349409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326435 0.000000 3 C 3.701125 3.115535 0.000000 4 C 3.917962 3.664418 1.335471 0.000000 5 H 4.802325 4.463747 2.114698 1.105349 0.000000 6 C 3.664433 3.917969 2.478923 1.449326 2.156315 7 C 3.115551 3.701134 3.009383 2.478923 3.404356 8 H 4.463775 4.802342 3.404356 2.156315 2.365167 9 H 3.606333 4.461265 4.105283 3.474677 4.286312 10 H 2.664215 3.168555 2.807225 2.794234 3.866685 11 H 3.168563 2.664224 1.098386 2.143245 3.115430 12 H 4.461244 3.606303 1.097732 2.130048 2.464540 13 H 2.131075 1.099135 2.765404 3.209205 3.794940 14 H 2.131042 1.098639 3.483960 4.333286 5.155433 15 H 1.099135 2.131075 3.900023 3.733801 4.510588 16 H 1.098639 2.131042 4.438790 4.735047 5.702983 6 7 8 9 10 6 C 0.000000 7 C 1.335471 0.000000 8 H 1.105349 2.114698 0.000000 9 H 2.130048 1.097732 2.464540 0.000000 10 H 2.143245 1.098386 3.115430 1.851996 0.000000 11 H 2.794234 2.807224 3.866685 3.868055 2.217750 12 H 3.474677 4.105283 4.286312 5.199848 3.868055 13 H 3.733802 3.900026 4.510600 4.751788 3.600691 14 H 4.735050 4.438798 5.702996 5.228985 3.700655 15 H 3.209225 2.765420 3.794976 3.084172 2.718767 16 H 4.333303 3.483979 5.155462 3.777722 2.849557 11 12 13 14 15 11 H 0.000000 12 H 1.851996 0.000000 13 H 2.718779 3.084140 0.000000 14 H 2.849561 3.777686 1.849669 0.000000 15 H 3.600702 4.751775 2.513037 3.120646 0.000000 16 H 3.700659 5.228965 3.120646 2.513754 1.849669 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): 4.2315414 2.2182682 1.6096478 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 133.4506755902 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) = 0.770406519198E-01 A.U. after 10 cycles Convg = 0.5587D-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=3.47D-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 -0.000912977 -0.000217681 0.000139106 2 6 -0.000913008 0.000217526 0.000139123 3 6 0.000227545 -0.000058923 -0.000400544 4 6 0.000736235 0.000055721 0.000278848 5 1 0.000069588 -0.000014420 0.000106612 6 6 0.000736239 -0.000055609 0.000278858 7 6 0.000227525 0.000058974 -0.000400542 8 1 0.000069582 0.000014429 0.000106616 9 1 0.000019234 0.000003275 -0.000026778 10 1 0.000016277 -0.000013266 -0.000116280 11 1 0.000016274 0.000013271 -0.000116277 12 1 0.000019236 -0.000003270 -0.000026779 13 1 -0.000134176 -0.000125206 0.000319150 14 1 -0.000021682 -0.000125194 -0.000300130 15 1 -0.000134193 0.000125177 0.000319148 16 1 -0.000021700 0.000125196 -0.000300131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913008 RMS 0.000289545 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: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 9.22792 # 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 -2.154865 -0.663372 -0.347775 2 6 0 -2.154966 0.663039 -0.347762 3 6 0 0.728704 1.504792 0.531493 4 6 0 1.533087 0.724797 -0.195138 5 1 0 2.282285 1.182737 -0.866549 6 6 0 1.533213 -0.724548 -0.195146 7 6 0 0.728953 -1.504691 0.531463 8 1 0 2.282500 -1.182351 -0.866551 9 1 0 0.787555 -2.599916 0.486039 10 1 0 -0.040968 -1.108994 1.207599 11 1 0 -0.041137 1.108955 1.207636 12 1 0 0.787115 2.600028 0.486079 13 1 0 -1.520295 1.256279 -1.021300 14 1 0 -2.783351 1.256704 0.330324 15 1 0 -1.520103 -1.256502 -1.021326 16 1 0 -2.783159 -1.257147 0.330298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326411 0.000000 3 C 3.713357 3.130046 0.000000 4 C 3.943514 3.691726 1.335446 0.000000 5 H 4.833792 4.497602 2.114676 1.105350 0.000000 6 C 3.691741 3.943520 2.478950 1.449345 2.156300 7 C 3.130061 3.713365 3.009483 2.478950 3.404342 8 H 4.497630 4.833809 3.404342 2.156300 2.365088 9 H 3.619845 4.472195 4.105382 3.474699 4.286278 10 H 2.662016 3.166739 2.807381 2.794299 3.866733 11 H 3.166748 2.662024 1.098414 2.143253 3.115442 12 H 4.472174 3.619815 1.097732 2.130029 2.464518 13 H 2.131051 1.099271 2.744252 3.207516 3.806438 14 H 2.131081 1.098683 3.526548 4.380715 5.205635 15 H 1.099271 2.131051 3.884987 3.732306 4.520177 16 H 1.098683 2.131081 4.472356 4.778511 5.748408 6 7 8 9 10 6 C 0.000000 7 C 1.335446 0.000000 8 H 1.105350 2.114676 0.000000 9 H 2.130029 1.097732 2.464518 0.000000 10 H 2.143253 1.098414 3.115442 1.852011 0.000000 11 H 2.794299 2.807381 3.866733 3.868224 2.217948 12 H 3.474699 4.105382 4.286278 5.199944 3.868224 13 H 3.732307 3.884990 4.520190 4.740093 3.570843 14 H 4.778514 4.472363 5.748420 5.258244 3.726500 15 H 3.207536 2.744268 3.806474 3.066300 2.679124 16 H 4.380732 3.526567 5.205664 3.818020 2.882918 11 12 13 14 15 11 H 0.000000 12 H 1.852011 0.000000 13 H 2.679135 3.066267 0.000000 14 H 2.882922 3.817984 1.849918 0.000000 15 H 3.570854 4.740080 2.512782 3.120730 0.000000 16 H 3.726505 5.258224 3.120730 2.513851 1.849918 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): 4.2476825 2.1926996 1.5938181 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 133.3194911869 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) = 0.768743881576E-01 A.U. after 10 cycles Convg = 0.6074D-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 -0.000887441 -0.000242195 0.000132223 2 6 -0.000887476 0.000242044 0.000132240 3 6 0.000235211 -0.000055566 -0.000378723 4 6 0.000701533 0.000052037 0.000263825 5 1 0.000065451 -0.000013113 0.000098993 6 6 0.000701535 -0.000051931 0.000263835 7 6 0.000235191 0.000055618 -0.000378721 8 1 0.000065446 0.000013122 0.000098997 9 1 0.000019149 0.000002993 -0.000026026 10 1 0.000017649 -0.000011325 -0.000105924 11 1 0.000017646 0.000011330 -0.000105922 12 1 0.000019152 -0.000002989 -0.000026028 13 1 -0.000161728 -0.000138917 0.000339918 14 1 0.000010225 -0.000139934 -0.000324301 15 1 -0.000161748 0.000138884 0.000339917 16 1 0.000010204 0.000139942 -0.000324302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887476 RMS 0.000284518 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: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 9.47736 # 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 -2.169833 -0.663362 -0.345744 2 6 0 -2.169934 0.663026 -0.345730 3 6 0 0.732369 1.504824 0.525815 4 6 0 1.545231 0.724808 -0.191248 5 1 0 2.302203 1.182711 -0.853906 6 6 0 1.545357 -0.724557 -0.191256 7 6 0 0.732618 -1.504721 0.525786 8 1 0 2.302417 -1.182321 -0.853907 9 1 0 0.791563 -2.599946 0.480806 10 1 0 -0.044800 -1.109047 1.193339 11 1 0 -0.044970 1.109008 1.193376 12 1 0 0.791124 2.600060 0.480846 13 1 0 -1.511585 1.256142 -0.996469 14 1 0 -2.822166 1.256754 0.309442 15 1 0 -1.511393 -1.256364 -0.996495 16 1 0 -2.821975 -1.257203 0.309415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326387 0.000000 3 C 3.726046 3.145088 0.000000 4 C 3.968953 3.718889 1.335422 0.000000 5 H 4.864701 4.530819 2.114655 1.105349 0.000000 6 C 3.718904 3.968959 2.478967 1.449364 2.156290 7 C 3.145103 3.726054 3.009545 2.478967 3.404326 8 H 4.530847 4.864718 3.404326 2.156290 2.365032 9 H 3.633650 4.483371 4.105444 3.474718 4.286255 10 H 2.661424 3.166255 2.807472 2.794334 3.866754 11 H 3.166264 2.661433 1.098437 2.143253 3.115447 12 H 4.483351 3.633620 1.097732 2.130014 2.464508 13 H 2.131016 1.099396 2.722961 3.205436 3.817157 14 H 2.131115 1.098713 3.569744 4.428072 5.255285 15 H 1.099396 2.131016 3.869891 3.730472 4.529120 16 H 1.098713 2.131115 4.506548 4.821983 5.793418 6 7 8 9 10 6 C 0.000000 7 C 1.335422 0.000000 8 H 1.105349 2.114655 0.000000 9 H 2.130014 1.097732 2.464508 0.000000 10 H 2.143253 1.098437 3.115447 1.852023 0.000000 11 H 2.794334 2.807472 3.866754 3.868318 2.218055 12 H 3.474718 4.105444 4.286255 5.200006 3.868318 13 H 3.730473 3.869893 4.529133 4.728240 3.541304 14 H 4.821986 4.506555 5.793430 5.287962 3.753938 15 H 3.205457 2.722978 3.817194 3.048154 2.639691 16 H 4.428088 3.569763 5.255313 3.858755 2.918213 11 12 13 14 15 11 H 0.000000 12 H 1.852022 0.000000 13 H 2.639702 3.048121 0.000000 14 H 2.918217 3.858719 1.850142 0.000000 15 H 3.541316 4.728227 2.512506 3.120794 0.000000 16 H 3.753944 5.287943 3.120795 2.513957 1.850142 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): 4.2636076 2.1673354 1.5781599 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 133.1884039425 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) = 0.767130931503E-01 A.U. after 10 cycles Convg = 0.6359D-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 -0.000869217 -0.000258942 0.000118952 2 6 -0.000869256 0.000258794 0.000118970 3 6 0.000249316 -0.000050701 -0.000346794 4 6 0.000667246 0.000046903 0.000245280 5 1 0.000061739 -0.000011506 0.000089560 6 6 0.000667249 -0.000046802 0.000245289 7 6 0.000249296 0.000050755 -0.000346793 8 1 0.000061734 0.000011515 0.000089564 9 1 0.000019779 0.000002668 -0.000024457 10 1 0.000019052 -0.000009223 -0.000093595 11 1 0.000019050 0.000009228 -0.000093593 12 1 0.000019781 -0.000002664 -0.000024459 13 1 -0.000187960 -0.000147915 0.000348285 14 1 0.000040096 -0.000150334 -0.000337247 15 1 -0.000187981 0.000147877 0.000348285 16 1 0.000040075 0.000150347 -0.000337248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869256 RMS 0.000278981 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: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 9.72679 # 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 -2.185090 -0.663351 -0.343953 2 6 0 -2.185191 0.663012 -0.343939 3 6 0 0.736505 1.504834 0.520534 4 6 0 1.557189 0.724818 -0.187518 5 1 0 2.321240 1.182696 -0.842011 6 6 0 1.557315 -0.724565 -0.187526 7 6 0 0.736754 -1.504731 0.520504 8 1 0 2.321455 -1.182304 -0.842012 9 1 0 0.795888 -2.599958 0.475833 10 1 0 -0.047371 -1.109051 1.180190 11 1 0 -0.047541 1.109012 1.180228 12 1 0 0.795449 2.600072 0.475873 13 1 0 -1.503771 1.256003 -0.970782 14 1 0 -2.860742 1.256802 0.287122 15 1 0 -1.503579 -1.256225 -0.970808 16 1 0 -2.860550 -1.257257 0.287096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326363 0.000000 3 C 3.739530 3.161058 0.000000 4 C 3.994514 3.746158 1.335397 0.000000 5 H 4.895198 4.563559 2.114636 1.105345 0.000000 6 C 3.746173 3.994520 2.478971 1.449383 2.156288 7 C 3.161073 3.739537 3.009565 2.478971 3.404307 8 H 4.563586 4.895215 3.404307 2.156288 2.365000 9 H 3.648113 4.495090 4.105465 3.474731 4.286244 10 H 2.662988 3.167563 2.807491 2.794337 3.866746 11 H 3.167572 2.662997 1.098454 2.143244 3.115446 12 H 4.495070 3.648083 1.097732 2.130003 2.464510 13 H 2.130969 1.099502 2.702735 3.203925 3.827880 14 H 2.131138 1.098723 3.613335 4.475087 5.304090 15 H 1.099502 2.130969 3.855584 3.729126 4.538079 16 H 1.098723 2.131138 4.541194 4.865213 5.837739 6 7 8 9 10 6 C 0.000000 7 C 1.335397 0.000000 8 H 1.105345 2.114636 0.000000 9 H 2.130003 1.097732 2.464510 0.000000 10 H 2.143244 1.098454 3.115446 1.852029 0.000000 11 H 2.794337 2.807491 3.866746 3.868334 2.218063 12 H 3.474730 4.105465 4.286244 5.200031 3.868334 13 H 3.729127 3.855586 4.538091 4.716945 3.513013 14 H 4.865216 4.541201 5.837751 5.318003 3.782841 15 H 3.203945 2.702751 3.827915 3.030832 2.601730 16 H 4.475104 3.613353 5.304118 3.899745 2.955259 11 12 13 14 15 11 H 0.000000 12 H 1.852029 0.000000 13 H 2.601741 3.030799 0.000000 14 H 2.955263 3.899709 1.850322 0.000000 15 H 3.513026 4.716932 2.512228 3.120830 0.000000 16 H 3.782847 5.317984 3.120830 2.514059 1.850322 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): 4.2790015 2.1418099 1.5625167 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 133.0539527078 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) = 0.765576777110E-01 A.U. after 10 cycles Convg = 0.5941D-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 -0.000856318 -0.000265355 0.000099991 2 6 -0.000856359 0.000265209 0.000100009 3 6 0.000267672 -0.000044743 -0.000306304 4 6 0.000633433 0.000040637 0.000223712 5 1 0.000058393 -0.000009710 0.000078821 6 6 0.000633433 -0.000040542 0.000223721 7 6 0.000267653 0.000044800 -0.000306303 8 1 0.000058389 0.000009718 0.000078824 9 1 0.000020988 0.000002327 -0.000022084 10 1 0.000020431 -0.000007143 -0.000080152 11 1 0.000020429 0.000007149 -0.000080149 12 1 0.000020990 -0.000002323 -0.000022086 13 1 -0.000208920 -0.000150822 0.000342697 14 1 0.000064373 -0.000154776 -0.000336697 15 1 -0.000208941 0.000150781 0.000342697 16 1 0.000064351 0.000154792 -0.000336698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856359 RMS 0.000272101 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: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 9.97621 # 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 -2.200800 -0.663340 -0.342491 2 6 0 -2.200902 0.662998 -0.342477 3 6 0 0.741242 1.504822 0.515767 4 6 0 1.568999 0.724829 -0.183980 5 1 0 2.339376 1.182694 -0.831014 6 6 0 1.569124 -0.724574 -0.183987 7 6 0 0.741491 -1.504718 0.515738 8 1 0 2.339590 -1.182299 -0.831015 9 1 0 0.800689 -2.599949 0.471266 10 1 0 -0.048527 -1.109005 1.168356 11 1 0 -0.048697 1.108966 1.168394 12 1 0 0.800250 2.600064 0.471306 13 1 0 -1.497526 1.255873 -0.944842 14 1 0 -2.898719 1.256842 0.263800 15 1 0 -1.497334 -1.256094 -0.944869 16 1 0 -2.898527 -1.257303 0.263773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326338 0.000000 3 C 3.754084 3.178279 0.000000 4 C 4.020388 3.773737 1.335372 0.000000 5 H 4.925413 4.595962 2.114620 1.105339 0.000000 6 C 3.773752 4.020394 2.478962 1.449402 2.156294 7 C 3.178294 3.754091 3.009540 2.478962 3.404286 8 H 4.595989 4.925430 3.404286 2.156294 2.364994 9 H 3.663549 4.507610 4.105443 3.474737 4.286244 10 H 2.667125 3.171013 2.807436 2.794306 3.866710 11 H 3.171023 2.667134 1.098466 2.143226 3.115439 12 H 4.507590 3.663520 1.097731 2.129996 2.464525 13 H 2.130915 1.099583 2.684666 3.203825 3.839287 14 H 2.131145 1.098714 3.657089 4.521510 5.351799 15 H 1.099583 2.130915 3.842830 3.728995 4.547636 16 H 1.098714 2.131145 4.576107 4.907965 5.881137 6 7 8 9 10 6 C 0.000000 7 C 1.335372 0.000000 8 H 1.105339 2.114620 0.000000 9 H 2.129996 1.097731 2.464525 0.000000 10 H 2.143226 1.098466 3.115439 1.852031 0.000000 11 H 2.794306 2.807436 3.866710 3.868268 2.217970 12 H 3.474737 4.105443 4.286244 5.200014 3.868268 13 H 3.728996 3.842831 4.547648 4.706859 3.486811 14 H 4.907968 4.576113 5.881149 5.348224 3.813010 15 H 3.203845 2.684683 3.839322 3.015343 2.566398 16 H 4.521526 3.657107 5.351828 3.940806 2.993787 11 12 13 14 15 11 H 0.000000 12 H 1.852031 0.000000 13 H 2.566409 3.015310 0.000000 14 H 2.993791 3.940771 1.850449 0.000000 15 H 3.486824 4.706846 2.511968 3.120835 0.000000 16 H 3.813017 5.348206 3.120835 2.514145 1.850449 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): 4.2935689 2.1158514 1.5467726 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 132.9132130617 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) = 0.764088938168E-01 A.U. after 10 cycles Convg = 0.4866D-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 -0.000845443 -0.000261074 0.000077268 2 6 -0.000845485 0.000260930 0.000077285 3 6 0.000286983 -0.000038234 -0.000260659 4 6 0.000600186 0.000033734 0.000200203 5 1 0.000055360 -0.000007865 0.000067528 6 6 0.000600185 -0.000033643 0.000200211 7 6 0.000286964 0.000038293 -0.000260658 8 1 0.000055357 0.000007872 0.000067531 9 1 0.000022509 0.000001994 -0.000019105 10 1 0.000021664 -0.000005259 -0.000066642 11 1 0.000021663 0.000005265 -0.000066640 12 1 0.000022511 -0.000001989 -0.000019106 13 1 -0.000221725 -0.000147624 0.000324779 14 1 0.000080519 -0.000152857 -0.000323387 15 1 -0.000221745 0.000147582 0.000324779 16 1 0.000080498 0.000152876 -0.000323388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845485 RMS 0.000263507 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: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 10.22561 # 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 -2.217046 -0.663328 -0.341416 2 6 0 -2.217147 0.662984 -0.341402 3 6 0 0.746644 1.504787 0.511599 4 6 0 1.580676 0.724839 -0.180662 5 1 0 2.356604 1.182705 -0.821018 6 6 0 1.580802 -0.724582 -0.180669 7 6 0 0.746892 -1.504681 0.511569 8 1 0 2.356818 -1.182308 -0.821018 9 1 0 0.806066 -2.599918 0.467224 10 1 0 -0.048216 -1.108908 1.157950 11 1 0 -0.048385 1.108870 1.157989 12 1 0 0.805627 2.600034 0.467263 13 1 0 -1.493257 1.255760 -0.919161 14 1 0 -2.935828 1.256870 0.239905 15 1 0 -1.493065 -1.255980 -0.919189 16 1 0 -2.935636 -1.257337 0.239877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326312 0.000000 3 C 3.769856 3.196920 0.000000 4 C 4.046671 3.801727 1.335348 0.000000 5 H 4.955414 4.628104 2.114610 1.105333 0.000000 6 C 3.801741 4.046677 2.478939 1.449421 2.156307 7 C 3.196935 3.769863 3.009468 2.478939 3.404263 8 H 4.628131 4.955431 3.404263 2.156307 2.365013 9 H 3.680147 4.521087 4.105375 3.474736 4.286254 10 H 2.674035 3.176778 2.807308 2.794244 3.866648 11 H 3.176789 2.674044 1.098472 2.143200 3.115428 12 H 4.521067 3.680118 1.097730 2.129992 2.464553 13 H 2.130859 1.099640 2.669502 3.205670 3.851804 14 H 2.131136 1.098690 3.700795 4.567137 5.398230 15 H 1.099639 2.130859 3.832138 3.730543 4.558155 16 H 1.098690 2.131136 4.611111 4.950045 5.923437 6 7 8 9 10 6 C 0.000000 7 C 1.335348 0.000000 8 H 1.105333 2.114610 0.000000 9 H 2.129992 1.097730 2.464553 0.000000 10 H 2.143200 1.098472 3.115428 1.852029 0.000000 11 H 2.794244 2.807307 3.866648 3.868120 2.217778 12 H 3.474736 4.105375 4.286254 5.199953 3.868120 13 H 3.730544 3.832140 4.558167 4.698425 3.463263 14 H 4.950048 4.611117 5.923449 5.378499 3.844219 15 H 3.205690 2.669519 3.851839 3.002384 2.534507 16 H 4.567154 3.700812 5.398259 3.981776 3.033493 11 12 13 14 15 11 H 0.000000 12 H 1.852029 0.000000 13 H 2.534518 3.002351 0.000000 14 H 3.033498 3.981742 1.850526 0.000000 15 H 3.463276 4.698413 2.511740 3.120814 0.000000 16 H 3.844227 5.378482 3.120814 2.514206 1.850526 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): 4.3070873 2.0893520 1.5308832 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 132.7645076590 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) = 0.762671084805E-01 A.U. after 10 cycles Convg = 0.3656D-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 -0.000832876 -0.000248680 0.000053570 2 6 -0.000832917 0.000248538 0.000053586 3 6 0.000303840 -0.000031767 -0.000214299 4 6 0.000567512 0.000026832 0.000176209 5 1 0.000052541 -0.000006117 0.000056525 6 6 0.000567511 -0.000026746 0.000176216 7 6 0.000303822 0.000031828 -0.000214299 8 1 0.000052538 0.000006124 0.000056528 9 1 0.000024005 0.000001683 -0.000015860 10 1 0.000022645 -0.000003686 -0.000054019 11 1 0.000022644 0.000003692 -0.000054017 12 1 0.000024007 -0.000001678 -0.000015861 13 1 -0.000226180 -0.000140000 0.000299232 14 1 0.000088564 -0.000145933 -0.000301371 15 1 -0.000226200 0.000139957 0.000299232 16 1 0.000088543 0.000145953 -0.000301371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832917 RMS 0.000253477 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: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 10.47500 # 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 -2.233815 -0.663317 -0.340742 2 6 0 -2.233917 0.662970 -0.340727 3 6 0 0.752704 1.504728 0.508057 4 6 0 1.592213 0.724849 -0.177586 5 1 0 2.372935 1.182729 -0.812066 6 6 0 1.592338 -0.724590 -0.177593 7 6 0 0.752952 -1.504622 0.508028 8 1 0 2.373149 -1.182329 -0.812066 9 1 0 0.812044 -2.599865 0.463769 10 1 0 -0.046492 -1.108767 1.148990 11 1 0 -0.046661 1.108730 1.149029 12 1 0 0.811605 2.599982 0.463808 13 1 0 -1.491037 1.255665 -0.894025 14 1 0 -2.971935 1.256885 0.215732 15 1 0 -1.490845 -1.255886 -0.894053 16 1 0 -2.971743 -1.257358 0.215704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326287 0.000000 3 C 3.786843 3.216970 0.000000 4 C 4.073342 3.830106 1.335325 0.000000 5 H 4.985196 4.659977 2.114606 1.105327 0.000000 6 C 3.830120 4.073347 2.478903 1.449439 2.156329 7 C 3.216984 3.786849 3.009350 2.478903 3.404239 8 H 4.660004 4.985212 3.404239 2.156329 2.365058 9 H 3.697933 4.535546 4.105261 3.474726 4.286275 10 H 2.683675 3.184829 2.807110 2.794155 3.866565 11 H 3.184841 2.683685 1.098474 2.143170 3.115416 12 H 4.535527 3.697905 1.097729 2.129991 2.464592 13 H 2.130805 1.099680 2.657488 3.209592 3.865529 14 H 2.131117 1.098660 3.744305 4.611855 5.443299 15 H 1.099680 2.130805 3.823665 3.733883 4.569722 16 H 1.098660 2.131117 4.646083 4.991343 5.964554 6 7 8 9 10 6 C 0.000000 7 C 1.335325 0.000000 8 H 1.105327 2.114606 0.000000 9 H 2.129991 1.097729 2.464592 0.000000 10 H 2.143170 1.098474 3.115416 1.852022 0.000000 11 H 2.794155 2.807110 3.866565 3.867897 2.217497 12 H 3.474726 4.105261 4.286275 5.199848 3.867897 13 H 3.733884 3.823666 4.569734 4.691790 3.442552 14 H 4.991346 4.646089 5.964567 5.408747 3.876274 15 H 3.209612 2.657504 3.865564 2.992200 2.506357 16 H 4.611871 3.744322 5.443327 4.022549 3.074117 11 12 13 14 15 11 H 0.000000 12 H 1.852022 0.000000 13 H 2.506369 2.992167 0.000000 14 H 3.074122 4.022515 1.850573 0.000000 15 H 3.442566 4.691778 2.511550 3.120780 0.000000 16 H 3.876283 5.408729 3.120780 2.514243 1.850573 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): 4.3194475 2.0623782 1.5148788 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 132.6077060084 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) = 0.761322870168E-01 A.U. after 10 cycles Convg = 0.3455D-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 -0.000815847 -0.000232900 0.000031615 2 6 -0.000815885 0.000232761 0.000031630 3 6 0.000315935 -0.000025839 -0.000171139 4 6 0.000535296 0.000020535 0.000153100 5 1 0.000049788 -0.000004584 0.000046480 6 6 0.000535295 -0.000020453 0.000153109 7 6 0.000315916 0.000025902 -0.000171140 8 1 0.000049785 0.000004591 0.000046482 9 1 0.000025188 0.000001405 -0.000012725 10 1 0.000023349 -0.000002451 -0.000042866 11 1 0.000023348 0.000002457 -0.000042864 12 1 0.000025190 -0.000001400 -0.000012726 13 1 -0.000225026 -0.000130742 0.000272018 14 1 0.000091366 -0.000136737 -0.000276496 15 1 -0.000225044 0.000130700 0.000272018 16 1 0.000091347 0.000136756 -0.000276496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815885 RMS 0.000242735 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: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 10.72439 # 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 -2.251023 -0.663306 -0.340443 2 6 0 -2.251125 0.662956 -0.340428 3 6 0 0.759359 1.504650 0.505127 4 6 0 1.603584 0.724858 -0.174761 5 1 0 2.388392 1.182763 -0.804152 6 6 0 1.603709 -0.724598 -0.174768 7 6 0 0.759607 -1.504542 0.505098 8 1 0 2.388606 -1.182362 -0.804151 9 1 0 0.818578 -2.599793 0.460901 10 1 0 -0.043478 -1.108590 1.141425 11 1 0 -0.043646 1.108553 1.141465 12 1 0 0.818140 2.599911 0.460940 13 1 0 -1.490663 1.255586 -0.869442 14 1 0 -3.007050 1.256891 0.191374 15 1 0 -1.490471 -1.255807 -0.869470 16 1 0 -3.006857 -1.257368 0.191345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326262 0.000000 3 C 3.804921 3.238275 0.000000 4 C 4.100299 3.858764 1.335305 0.000000 5 H 5.014695 4.691519 2.114609 1.105320 0.000000 6 C 3.858778 4.100305 2.478856 1.449455 2.156357 7 C 3.238288 3.804927 3.009191 2.478856 3.404216 8 H 4.691546 5.014712 3.404216 2.156357 2.365125 9 H 3.716798 4.550905 4.105108 3.474709 4.286305 10 H 2.695825 3.194992 2.806857 2.794046 3.866466 11 H 3.195004 2.695835 1.098470 2.143138 3.115404 12 H 4.550886 3.716769 1.097728 2.129992 2.464641 13 H 2.130759 1.099712 2.648409 3.215372 3.880287 14 H 2.131094 1.098633 3.787566 4.655648 5.487017 15 H 1.099712 2.130759 3.817246 3.738827 4.582190 16 H 1.098633 2.131094 4.680981 5.031841 6.004495 6 7 8 9 10 6 C 0.000000 7 C 1.335305 0.000000 8 H 1.105320 2.114609 0.000000 9 H 2.129992 1.097728 2.464641 0.000000 10 H 2.143138 1.098470 3.115404 1.852010 0.000000 11 H 2.794046 2.806856 3.866466 3.867613 2.217143 12 H 3.474709 4.105108 4.286305 5.199704 3.867613 13 H 3.738828 3.817247 4.582202 4.686827 3.424508 14 H 5.031844 4.680986 6.004508 5.438941 3.909073 15 H 3.215392 2.648425 3.880322 2.984609 2.481766 16 H 4.655664 3.787583 5.487045 4.063092 3.115510 11 12 13 14 15 11 H 0.000000 12 H 1.852009 0.000000 13 H 2.481778 2.984577 0.000000 14 H 3.115515 4.063059 1.850611 0.000000 15 H 3.424523 4.686815 2.511392 3.120745 0.000000 16 H 3.909083 5.438924 3.120745 2.514259 1.850611 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): 4.3306504 2.0351147 1.4988382 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 132.4439196294 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) = 0.760041471989E-01 A.U. after 10 cycles Convg = 0.3645D-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 -0.000793376 -0.000218491 0.000013102 2 6 -0.000793412 0.000218356 0.000013118 3 6 0.000322596 -0.000020706 -0.000133324 4 6 0.000503384 0.000015210 0.000131690 5 1 0.000046979 -0.000003317 0.000037701 6 6 0.000503380 -0.000015134 0.000131697 7 6 0.000322579 0.000020769 -0.000133324 8 1 0.000046977 0.000003324 0.000037704 9 1 0.000025920 0.000001162 -0.000009945 10 1 0.000023799 -0.000001512 -0.000033329 11 1 0.000023798 0.000001517 -0.000033327 12 1 0.000025922 -0.000001157 -0.000009946 13 1 -0.000222312 -0.000122526 0.000247928 14 1 0.000093056 -0.000128141 -0.000253836 15 1 -0.000222329 0.000122484 0.000247927 16 1 0.000093039 0.000128160 -0.000253836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793412 RMS 0.000232029 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: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 10.97379 # 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 -2.268557 -0.663296 -0.340476 2 6 0 -2.268659 0.662943 -0.340461 3 6 0 0.766521 1.504555 0.502765 4 6 0 1.614760 0.724866 -0.172193 5 1 0 2.402998 1.182807 -0.797246 6 6 0 1.614885 -0.724605 -0.172200 7 6 0 0.766768 -1.504446 0.502736 8 1 0 2.403213 -1.182403 -0.797244 9 1 0 0.825587 -2.599706 0.458578 10 1 0 -0.039316 -1.108387 1.135177 11 1 0 -0.039484 1.108351 1.135217 12 1 0 0.825150 2.599825 0.458617 13 1 0 -1.491788 1.255517 -0.845205 14 1 0 -3.041275 1.256890 0.166733 15 1 0 -1.491596 -1.255739 -0.845235 16 1 0 -3.041082 -1.257373 0.166704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326239 0.000000 3 C 3.823916 3.260622 0.000000 4 C 4.127404 3.887556 1.335288 0.000000 5 H 5.043825 4.722636 2.114618 1.105315 0.000000 6 C 3.887570 4.127410 2.478801 1.449471 2.156392 7 C 3.260635 3.823921 3.009002 2.478801 3.404194 8 H 4.722663 5.043841 3.404193 2.156392 2.365211 9 H 3.736563 4.567023 4.104924 3.474686 4.286341 10 H 2.710198 3.207037 2.806561 2.793922 3.866358 11 H 3.207050 2.710209 1.098461 2.143106 3.115393 12 H 4.567005 3.736535 1.097726 2.129994 2.464698 13 H 2.130719 1.099745 2.641780 3.222604 3.895760 14 H 2.131072 1.098615 3.830609 4.698572 5.529453 15 H 1.099745 2.130719 3.812535 3.745027 4.595288 16 H 1.098615 2.131072 4.715827 5.071587 6.043318 6 7 8 9 10 6 C 0.000000 7 C 1.335288 0.000000 8 H 1.105315 2.114618 0.000000 9 H 2.129994 1.097726 2.464698 0.000000 10 H 2.143106 1.098461 3.115393 1.851992 0.000000 11 H 2.793922 2.806561 3.866359 3.867282 2.216738 12 H 3.474686 4.104924 4.286341 5.199531 3.867282 13 H 3.745028 3.812535 4.595300 4.683249 3.408758 14 H 5.071590 4.715832 6.043331 5.469106 3.942610 15 H 3.222624 2.641796 3.895794 2.979179 2.460256 16 H 4.698588 3.830625 5.529481 4.103435 3.157648 11 12 13 14 15 11 H 0.000000 12 H 1.851992 0.000000 13 H 2.460268 2.979147 0.000000 14 H 3.157653 4.103403 1.850657 0.000000 15 H 3.408774 4.683238 2.511256 3.120719 0.000000 16 H 3.942621 5.469090 3.120719 2.514263 1.850657 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): 4.3407624 2.0077844 1.4828550 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 132.2748584536 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) = 0.758823295743E-01 A.U. after 10 cycles Convg = 0.4908D-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 -0.000766030 -0.000208497 -0.000001556 2 6 -0.000766063 0.000208367 -0.000001540 3 6 0.000324439 -0.000016371 -0.000101101 4 6 0.000471714 0.000010899 0.000112138 5 1 0.000044050 -0.000002306 0.000030146 6 6 0.000471711 -0.000010827 0.000112147 7 6 0.000324422 0.000016434 -0.000101101 8 1 0.000044049 0.000002313 0.000030149 9 1 0.000026201 0.000000951 -0.000007602 10 1 0.000024053 -0.000000799 -0.000025237 11 1 0.000024054 0.000000805 -0.000025235 12 1 0.000026203 -0.000000946 -0.000007603 13 1 -0.000221394 -0.000116979 0.000229269 14 1 0.000097008 -0.000122039 -0.000236071 15 1 -0.000221409 0.000116938 0.000229269 16 1 0.000096991 0.000122059 -0.000236072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766063 RMS 0.000221861 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: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 11.22321 # 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 -2.286304 -0.663286 -0.340794 2 6 0 -2.286406 0.662930 -0.340778 3 6 0 0.774108 1.504451 0.500930 4 6 0 1.625707 0.724875 -0.169886 5 1 0 2.416765 1.182858 -0.791326 6 6 0 1.625832 -0.724611 -0.169893 7 6 0 0.774356 -1.504340 0.500901 8 1 0 2.416979 -1.182452 -0.791324 9 1 0 0.832989 -2.599608 0.456747 10 1 0 -0.034124 -1.108168 1.130183 11 1 0 -0.034291 1.108134 1.130224 12 1 0 0.832552 2.599729 0.456785 13 1 0 -1.494053 1.255455 -0.821000 14 1 0 -3.074741 1.256887 0.141593 15 1 0 -1.493861 -1.255678 -0.821030 16 1 0 -3.074548 -1.257375 0.141563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326217 0.000000 3 C 3.843658 3.283805 0.000000 4 C 4.154519 3.916333 1.335273 0.000000 5 H 5.072483 4.753223 2.114632 1.105309 0.000000 6 C 3.916347 4.154525 2.478740 1.449485 2.156430 7 C 3.283818 3.843663 3.008791 2.478740 3.404173 8 H 4.753250 5.072500 3.404173 2.156430 2.365310 9 H 3.757047 4.583757 4.104719 3.474659 4.286383 10 H 2.726538 3.220760 2.806239 2.793791 3.866246 11 H 3.220774 2.726550 1.098448 2.143074 3.115383 12 H 4.583740 3.757020 1.097725 2.129998 2.464759 13 H 2.130687 1.099782 2.637054 3.230846 3.911604 14 H 2.131055 1.098607 3.873506 4.740703 5.570678 15 H 1.099782 2.130687 3.809143 3.752103 4.608723 16 H 1.098607 2.131055 4.750682 5.110647 6.081080 6 7 8 9 10 6 C 0.000000 7 C 1.335273 0.000000 8 H 1.105309 2.114632 0.000000 9 H 2.129998 1.097725 2.464759 0.000000 10 H 2.143074 1.098448 3.115384 1.851970 0.000000 11 H 2.793791 2.806239 3.866246 3.866924 2.216303 12 H 3.474659 4.104719 4.286383 5.199338 3.866924 13 H 3.752104 3.809143 4.608736 4.680734 3.394882 14 H 5.110650 4.750686 6.081093 5.499294 3.976952 15 H 3.230866 2.637070 3.911638 2.975415 2.441275 16 H 4.740718 3.873522 5.570705 4.143642 3.200595 11 12 13 14 15 11 H 0.000000 12 H 1.851970 0.000000 13 H 2.441287 2.975383 0.000000 14 H 3.200602 4.143611 1.850718 0.000000 15 H 3.394899 4.680724 2.511132 3.120706 0.000000 16 H 3.976964 5.499278 3.120706 2.514263 1.850718 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): 4.3498601 1.9805913 1.4670152 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 132.1022631943 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) = 0.757664852222E-01 A.U. after 10 cycles Convg = 0.3850D-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 -0.000735112 -0.000204019 -0.000012840 2 6 -0.000735143 0.000203894 -0.000012826 3 6 0.000322629 -0.000012706 -0.000073560 4 6 0.000440315 0.000007471 0.000094156 5 1 0.000041006 -0.000001507 0.000023598 6 6 0.000440312 -0.000007404 0.000094163 7 6 0.000322613 0.000012768 -0.000073561 8 1 0.000041004 0.000001513 0.000023600 9 1 0.000026130 0.000000770 -0.000005634 10 1 0.000024175 -0.000000250 -0.000018308 11 1 0.000024174 0.000000256 -0.000018306 12 1 0.000026132 -0.000000765 -0.000005635 13 1 -0.000224146 -0.000114638 0.000216215 14 1 0.000105043 -0.000119146 -0.000223637 15 1 -0.000224161 0.000114596 0.000216213 16 1 0.000105028 0.000119168 -0.000223638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735143 RMS 0.000212513 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 11.47263 # 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 -2.304167 -0.663277 -0.341357 2 6 0 -2.304269 0.662919 -0.341341 3 6 0 0.782057 1.504340 0.499593 4 6 0 1.636389 0.724882 -0.167852 5 1 0 2.429680 1.182913 -0.786394 6 6 0 1.636513 -0.724617 -0.167858 7 6 0 0.782304 -1.504228 0.499564 8 1 0 2.429894 -1.182505 -0.786391 9 1 0 0.840714 -2.599505 0.455367 10 1 0 -0.027983 -1.107944 1.126416 11 1 0 -0.028150 1.107911 1.126457 12 1 0 0.840278 2.599628 0.455406 13 1 0 -1.497162 1.255393 -0.796495 14 1 0 -3.107551 1.256885 0.115698 15 1 0 -1.496969 -1.255617 -0.796526 16 1 0 -3.107358 -1.257379 0.115668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326196 0.000000 3 C 3.864006 3.307653 0.000000 4 C 4.181515 3.944961 1.335260 0.000000 5 H 5.100567 4.783173 2.114649 1.105305 0.000000 6 C 3.944975 4.181521 2.478676 1.449499 2.156472 7 C 3.307665 3.864010 3.008568 2.478676 3.404154 8 H 4.783199 5.100584 3.404154 2.156471 2.365418 9 H 3.778098 4.600986 4.104503 3.474630 4.286429 10 H 2.744649 3.236007 2.805905 2.793656 3.866132 11 H 3.236022 2.744661 1.098430 2.143043 3.115374 12 H 4.600969 3.778071 1.097724 2.130004 2.464822 13 H 2.130659 1.099824 2.633754 3.239718 3.927524 14 H 2.131044 1.098610 3.916332 4.782090 5.610719 15 H 1.099824 2.130659 3.806738 3.759726 4.622241 16 H 1.098610 2.131044 4.785607 5.149065 6.117804 6 7 8 9 10 6 C 0.000000 7 C 1.335260 0.000000 8 H 1.105305 2.114649 0.000000 9 H 2.130004 1.097724 2.464822 0.000000 10 H 2.143043 1.098431 3.115374 1.851944 0.000000 11 H 2.793656 2.805905 3.866132 3.866552 2.215855 12 H 3.474630 4.104503 4.286429 5.199134 3.866552 13 H 3.759727 3.806737 4.622253 4.679003 3.382519 14 H 5.149068 4.785611 6.117818 5.529550 4.012195 15 H 3.239737 2.633769 3.927557 2.972883 2.424342 16 H 4.782106 3.916348 5.610747 4.183775 3.244455 11 12 13 14 15 11 H 0.000000 12 H 1.851944 0.000000 13 H 2.424354 2.972851 0.000000 14 H 3.244462 4.183743 1.850797 0.000000 15 H 3.382537 4.678993 2.511011 3.120704 0.000000 16 H 4.012208 5.529534 3.120704 2.514264 1.850797 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): 4.3579962 1.9536996 1.4513903 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 131.9276145282 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) = 0.756562917024E-01 A.U. after 10 cycles Convg = 0.2902D-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 -0.000701951 -0.000204845 -0.000021552 2 6 -0.000701980 0.000204726 -0.000021537 3 6 0.000318336 -0.000009602 -0.000049517 4 6 0.000409267 0.000004743 0.000077378 5 1 0.000037833 -0.000000878 0.000017815 6 6 0.000409265 -0.000004679 0.000077386 7 6 0.000318320 0.000009663 -0.000049519 8 1 0.000037833 0.000000883 0.000017818 9 1 0.000025815 0.000000615 -0.000003944 10 1 0.000024258 0.000000167 -0.000012281 11 1 0.000024260 -0.000000162 -0.000012278 12 1 0.000025816 -0.000000610 -0.000003946 13 1 -0.000231181 -0.000115334 0.000207764 14 1 0.000117660 -0.000119374 -0.000215676 15 1 -0.000231195 0.000115291 0.000207764 16 1 0.000117645 0.000119397 -0.000215677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701980 RMS 0.000204148 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: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 11.72206 # 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 -2.322065 -0.663269 -0.342140 2 6 0 -2.322166 0.662907 -0.342124 3 6 0 0.790321 1.504228 0.498744 4 6 0 1.646767 0.724889 -0.166105 5 1 0 2.441711 1.182971 -0.782477 6 6 0 1.646892 -0.724622 -0.166111 7 6 0 0.790568 -1.504114 0.498715 8 1 0 2.441926 -1.182562 -0.782472 9 1 0 0.848712 -2.599400 0.454419 10 1 0 -0.020940 -1.107720 1.123881 11 1 0 -0.021105 1.107689 1.123922 12 1 0 0.848276 2.599524 0.454457 13 1 0 -1.500899 1.255330 -0.771396 14 1 0 -3.139759 1.256887 0.088802 15 1 0 -1.500706 -1.255555 -0.771427 16 1 0 -3.139566 -1.257385 0.088771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326177 0.000000 3 C 3.884852 3.332035 0.000000 4 C 4.208277 3.973318 1.335250 0.000000 5 H 5.127968 4.812370 2.114668 1.105300 0.000000 6 C 3.973332 4.208283 2.478612 1.449511 2.156514 7 C 3.332047 3.884856 3.008341 2.478612 3.404137 8 H 4.812397 5.127986 3.404137 2.156514 2.365532 9 H 3.799597 4.618615 4.104283 3.474599 4.286477 10 H 2.764404 3.252681 2.805568 2.793522 3.866020 11 H 3.252698 2.764417 1.098410 2.143013 3.115363 12 H 4.618599 3.799570 1.097723 2.130010 2.464886 13 H 2.130633 1.099872 2.631520 3.248930 3.943289 14 H 2.131041 1.098620 3.959136 4.822741 5.649548 15 H 1.099872 2.130633 3.805068 3.767647 4.635643 16 H 1.098620 2.131041 4.820642 5.186844 6.153459 6 7 8 9 10 6 C 0.000000 7 C 1.335250 0.000000 8 H 1.105300 2.114668 0.000000 9 H 2.130010 1.097723 2.464886 0.000000 10 H 2.143013 1.098410 3.115363 1.851913 0.000000 11 H 2.793522 2.805568 3.866020 3.866177 2.215409 12 H 3.474599 4.104283 4.286477 5.198925 3.866177 13 H 3.767647 3.805066 4.635656 4.677846 3.371403 14 H 5.186847 4.820645 6.153473 5.559904 4.048430 15 H 3.248950 2.631535 3.943323 2.971260 2.409099 16 H 4.822756 3.959151 5.649576 4.223868 3.289328 11 12 13 14 15 11 H 0.000000 12 H 1.851913 0.000000 13 H 2.409111 2.971228 0.000000 14 H 3.289336 4.223837 1.850893 0.000000 15 H 3.371423 4.677836 2.510885 3.120713 0.000000 16 H 4.048445 5.559889 3.120713 2.514272 1.850893 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): 4.3651867 1.9272345 1.4360385 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 131.7520710261 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) = 0.755514453978E-01 A.U. after 10 cycles Convg = 0.3880D-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 -0.000667561 -0.000210274 -0.000028419 2 6 -0.000667587 0.000210160 -0.000028402 3 6 0.000312492 -0.000007015 -0.000027960 4 6 0.000378600 0.000002590 0.000061493 5 1 0.000034520 -0.000000395 0.000012643 6 6 0.000378599 -0.000002532 0.000061502 7 6 0.000312478 0.000007074 -0.000027961 8 1 0.000034519 0.000000400 0.000012647 9 1 0.000025336 0.000000487 -0.000002446 10 1 0.000024402 0.000000465 -0.000006996 11 1 0.000024402 -0.000000460 -0.000006994 12 1 0.000025338 -0.000000482 -0.000002446 13 1 -0.000242451 -0.000118645 0.000202595 14 1 0.000134696 -0.000122307 -0.000210925 15 1 -0.000242465 0.000118599 0.000202594 16 1 0.000134681 0.000122335 -0.000210926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667587 RMS 0.000196892 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: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 11.97149 # 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 -2.339927 -0.663262 -0.343126 2 6 0 -2.340028 0.662897 -0.343109 3 6 0 0.798869 1.504115 0.498385 4 6 0 1.656801 0.724895 -0.164667 5 1 0 2.452809 1.183030 -0.779619 6 6 0 1.656926 -0.724627 -0.164673 7 6 0 0.799115 -1.504000 0.498356 8 1 0 2.453023 -1.182619 -0.779614 9 1 0 0.856950 -2.599296 0.453897 10 1 0 -0.013013 -1.107501 1.122606 11 1 0 -0.013179 1.107471 1.122648 12 1 0 0.856515 2.599421 0.453935 13 1 0 -1.505130 1.255261 -0.745460 14 1 0 -3.171361 1.256894 0.060692 15 1 0 -1.504938 -1.255488 -0.745492 16 1 0 -3.171168 -1.257397 0.060661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326159 0.000000 3 C 3.906111 3.356850 0.000000 4 C 4.234698 4.001292 1.335241 0.000000 5 H 5.154574 4.840699 2.114688 1.105297 0.000000 6 C 4.001305 4.234703 2.478548 1.449522 2.156558 7 C 3.356861 3.906115 3.008116 2.478548 3.404123 8 H 4.840726 5.154592 3.404123 2.156558 2.365650 9 H 3.821452 4.636571 4.104063 3.474569 4.286527 10 H 2.785722 3.270723 2.805236 2.793390 3.865911 11 H 3.270741 2.785735 1.098387 2.142983 3.115353 12 H 4.636555 3.821426 1.097722 2.130017 2.464949 13 H 2.130608 1.099925 2.630113 3.258285 3.958745 14 H 2.131045 1.098637 4.001927 4.862609 5.687079 15 H 1.099925 2.130608 3.803967 3.775695 4.648795 16 H 1.098637 2.131045 4.855796 5.223940 6.187962 6 7 8 9 10 6 C 0.000000 7 C 1.335241 0.000000 8 H 1.105297 2.114688 0.000000 9 H 2.130017 1.097722 2.464949 0.000000 10 H 2.142983 1.098387 3.115353 1.851880 0.000000 11 H 2.793390 2.805236 3.865911 3.865808 2.214973 12 H 3.474569 4.104063 4.286527 5.198717 3.865808 13 H 3.775695 3.803965 4.648807 4.677124 3.361358 14 H 5.223942 4.855798 6.187976 5.590358 4.085730 15 H 3.258305 2.630128 3.958779 2.970331 2.395314 16 H 4.862624 4.001942 5.687107 4.263926 3.335287 11 12 13 14 15 11 H 0.000000 12 H 1.851880 0.000000 13 H 2.395326 2.970300 0.000000 14 H 3.335295 4.263895 1.851002 0.000000 15 H 3.361379 4.677115 2.510750 3.120731 0.000000 16 H 4.085746 5.590344 3.120731 2.514292 1.851002 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): 4.3714152 1.9012932 1.4210089 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 131.5765266830 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) = 0.754516579327E-01 A.U. after 10 cycles Convg = 0.7181D-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 -0.000632563 -0.000219501 -0.000033950 2 6 -0.000632588 0.000219392 -0.000033929 3 6 0.000305677 -0.000004975 -0.000008312 4 6 0.000348331 0.000000984 0.000046382 5 1 0.000031017 -0.000000055 0.000008016 6 6 0.000348331 -0.000000930 0.000046392 7 6 0.000305661 0.000005033 -0.000008315 8 1 0.000031018 0.000000060 0.000008019 9 1 0.000024758 0.000000389 -0.000001064 10 1 0.000024703 0.000000640 -0.000002389 11 1 0.000024706 -0.000000635 -0.000002387 12 1 0.000024759 -0.000000384 -0.000001066 13 1 -0.000257630 -0.000124110 0.000199437 14 1 0.000155741 -0.000127479 -0.000208135 15 1 -0.000257645 0.000124060 0.000199436 16 1 0.000155724 0.000127511 -0.000208137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632588 RMS 0.000190843 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: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 12.22092 # 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 -2.357689 -0.663256 -0.344304 2 6 0 -2.357791 0.662887 -0.344287 3 6 0 0.807677 1.504005 0.498527 4 6 0 1.666449 0.724901 -0.163559 5 1 0 2.462915 1.183090 -0.777871 6 6 0 1.666574 -0.724631 -0.163565 7 6 0 0.807922 -1.503889 0.498497 8 1 0 2.463131 -1.182678 -0.777865 9 1 0 0.865403 -2.599192 0.453812 10 1 0 -0.004216 -1.107289 1.122628 11 1 0 -0.004380 1.107262 1.122671 12 1 0 0.864968 2.599320 0.453850 13 1 0 -1.509786 1.255185 -0.718498 14 1 0 -3.202302 1.256909 0.031198 15 1 0 -1.509594 -1.255414 -0.718531 16 1 0 -3.202109 -1.257417 0.031165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326143 0.000000 3 C 3.927713 3.382011 0.000000 4 C 4.260674 4.028774 1.335234 0.000000 5 H 5.180271 4.868040 2.114709 1.105294 0.000000 6 C 4.028788 4.260679 2.478486 1.449533 2.156602 7 C 3.382022 3.927715 3.007894 2.478486 3.404111 8 H 4.868068 5.180289 3.404111 2.156602 2.365768 9 H 3.843588 4.654794 4.103848 3.474539 4.286578 10 H 2.808539 3.290088 2.804912 2.793264 3.865808 11 H 3.290108 2.808554 1.098361 2.142955 3.115342 12 H 4.654779 3.843562 1.097721 2.130026 2.465011 13 H 2.130581 1.099983 2.629390 3.267664 3.973799 14 H 2.131057 1.098658 4.044673 4.901602 5.723175 15 H 1.099983 2.130581 3.803336 3.783767 4.661615 16 H 1.098658 2.131057 4.891039 5.260263 6.221183 6 7 8 9 10 6 C 0.000000 7 C 1.335234 0.000000 8 H 1.105294 2.114709 0.000000 9 H 2.130026 1.097721 2.465011 0.000000 10 H 2.142955 1.098361 3.115342 1.851844 0.000000 11 H 2.793264 2.804912 3.865808 3.865449 2.214551 12 H 3.474539 4.103848 4.286578 5.198512 3.865449 13 H 3.783766 3.803332 4.661627 4.676758 3.352279 14 H 5.260265 4.891040 6.221197 5.620885 4.124125 15 H 3.267684 2.629406 3.973833 2.969973 2.382849 16 H 4.901618 4.044688 5.723204 4.303911 3.382359 11 12 13 14 15 11 H 0.000000 12 H 1.851844 0.000000 13 H 2.382861 2.969941 0.000000 14 H 3.382368 4.303880 1.851123 0.000000 15 H 3.352302 4.676750 2.510599 3.120756 0.000000 16 H 4.124143 5.620871 3.120757 2.514326 1.851123 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): 4.3766445 1.8759546 1.4063455 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 131.4016960319 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) = 0.753566633705E-01 A.U. after 10 cycles Convg = 0.5011D-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 -0.000597256 -0.000231798 -0.000038417 2 6 -0.000597276 0.000231696 -0.000038397 3 6 0.000298185 -0.000003572 0.000009633 4 6 0.000318447 -0.000000046 0.000032089 5 1 0.000027275 0.000000133 0.000003956 6 6 0.000318449 0.000000096 0.000032101 7 6 0.000298170 0.000003628 0.000009631 8 1 0.000027277 -0.000000129 0.000003960 9 1 0.000024104 0.000000327 0.000000228 10 1 0.000025244 0.000000679 0.000001520 11 1 0.000025247 -0.000000674 0.000001523 12 1 0.000024105 -0.000000323 0.000000227 13 1 -0.000276298 -0.000131316 0.000197182 14 1 0.000180327 -0.000134461 -0.000206207 15 1 -0.000276312 0.000131261 0.000197179 16 1 0.000180313 0.000134499 -0.000206209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597276 RMS 0.000186070 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: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 12.47034 # 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 -2.375293 -0.663250 -0.345666 2 6 0 -2.375394 0.662879 -0.345648 3 6 0 0.816720 1.503898 0.499178 4 6 0 1.675670 0.724907 -0.162801 5 1 0 2.471978 1.183150 -0.777274 6 6 0 1.675795 -0.724635 -0.162807 7 6 0 0.816966 -1.503780 0.499149 8 1 0 2.472194 -1.182737 -0.777266 9 1 0 0.874050 -2.599092 0.454176 10 1 0 0.005441 -1.107087 1.123969 11 1 0 0.005278 1.107061 1.124013 12 1 0 0.873615 2.599221 0.454213 13 1 0 -1.514848 1.255100 -0.690370 14 1 0 -3.232481 1.256933 0.000192 15 1 0 -1.514656 -1.255330 -0.690404 16 1 0 -3.232288 -1.257445 0.000158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326128 0.000000 3 C 3.949587 3.407439 0.000000 4 C 4.286107 4.055662 1.335230 0.000000 5 H 5.204950 4.894282 2.114730 1.105292 0.000000 6 C 4.055677 4.286112 2.478426 1.449542 2.156646 7 C 3.407450 3.949589 3.007678 2.478426 3.404102 8 H 4.894310 5.204969 3.404102 2.156646 2.365887 9 H 3.865936 4.673228 4.103638 3.474511 4.286630 10 H 2.832792 3.310729 2.804600 2.793142 3.865710 11 H 3.310751 2.832808 1.098334 2.142928 3.115331 12 H 4.673213 3.865910 1.097720 2.130035 2.465071 13 H 2.130552 1.100045 2.629285 3.277017 3.988422 14 H 2.131077 1.098682 4.087299 4.939591 5.757668 15 H 1.100045 2.130552 3.803126 3.791818 4.674076 16 H 1.098682 2.131077 4.926308 5.295689 6.252963 6 7 8 9 10 6 C 0.000000 7 C 1.335230 0.000000 8 H 1.105292 2.114730 0.000000 9 H 2.130035 1.097720 2.465071 0.000000 10 H 2.142928 1.098334 3.115332 1.851806 0.000000 11 H 2.793142 2.804600 3.865710 3.865102 2.214147 12 H 3.474511 4.103638 4.286630 5.198313 3.865102 13 H 3.791817 3.803121 4.674088 4.676710 3.344104 14 H 5.295691 4.926308 6.252979 5.651427 4.163604 15 H 3.277037 2.629301 3.988457 2.970131 2.371629 16 H 4.939607 4.087313 5.757698 4.343750 3.430517 11 12 13 14 15 11 H 0.000000 12 H 1.851806 0.000000 13 H 2.371642 2.970099 0.000000 14 H 3.430527 4.343719 1.851254 0.000000 15 H 3.344130 4.676703 2.510430 3.120787 0.000000 16 H 4.163625 5.651414 3.120787 2.514378 1.851254 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): 4.3808302 1.8512854 1.3920876 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 131.2281806296 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) = 0.752662343976E-01 A.U. after 10 cycles Convg = 0.8107D-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 -0.000561699 -0.000246522 -0.000041949 2 6 -0.000561718 0.000246426 -0.000041927 3 6 0.000290087 -0.000002910 0.000025789 4 6 0.000288936 -0.000000430 0.000018804 5 1 0.000023244 0.000000156 0.000000525 6 6 0.000288937 0.000000478 0.000018814 7 6 0.000290074 0.000002962 0.000025788 8 1 0.000023247 -0.000000152 0.000000529 9 1 0.000023381 0.000000305 0.000001437 10 1 0.000026071 0.000000569 0.000004672 11 1 0.000026074 -0.000000564 0.000004674 12 1 0.000023380 -0.000000301 0.000001436 13 1 -0.000297975 -0.000139890 0.000194871 14 1 0.000207983 -0.000142885 -0.000204165 15 1 -0.000297990 0.000139829 0.000194869 16 1 0.000207966 0.000142930 -0.000204168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561718 RMS 0.000182593 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: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 12.71976 # 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 -2.392679 -0.663245 -0.347201 2 6 0 -2.392780 0.662870 -0.347182 3 6 0 0.825977 1.503795 0.500342 4 6 0 1.684427 0.724912 -0.162406 5 1 0 2.479952 1.183210 -0.777850 6 6 0 1.684552 -0.724639 -0.162411 7 6 0 0.826222 -1.503675 0.500313 8 1 0 2.480169 -1.182795 -0.777841 9 1 0 0.882871 -2.598994 0.454998 10 1 0 0.015936 -1.106893 1.126634 11 1 0 0.015774 1.106869 1.126679 12 1 0 0.882437 2.599125 0.455035 13 1 0 -1.520340 1.255003 -0.660981 14 1 0 -3.261760 1.256967 -0.032407 15 1 0 -1.520149 -1.255236 -0.661016 16 1 0 -3.261569 -1.257482 -0.032442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326115 0.000000 3 C 3.971667 3.433052 0.000000 4 C 4.310907 4.081864 1.335227 0.000000 5 H 5.228516 4.919323 2.114753 1.105291 0.000000 6 C 4.081878 4.310912 2.478369 1.449551 2.156690 7 C 3.433063 3.971667 3.007469 2.478369 3.404096 8 H 4.919352 5.228535 3.404096 2.156690 2.366005 9 H 3.888429 4.691817 4.103434 3.474483 4.286683 10 H 2.858397 3.332582 2.804300 2.793026 3.865618 11 H 3.332606 2.858414 1.098307 2.142904 3.115322 12 H 4.691803 3.888403 1.097719 2.130046 2.465131 13 H 2.130518 1.100110 2.629786 3.286352 4.002642 14 H 2.131105 1.098709 4.129691 4.976420 5.790370 15 H 1.100110 2.130518 3.803329 3.799856 4.686200 16 H 1.098709 2.131105 4.961506 5.330071 6.283126 6 7 8 9 10 6 C 0.000000 7 C 1.335227 0.000000 8 H 1.105291 2.114753 0.000000 9 H 2.130046 1.097719 2.465131 0.000000 10 H 2.142904 1.098307 3.115322 1.851767 0.000000 11 H 2.793026 2.804300 3.865618 3.864768 2.213761 12 H 3.474483 4.103434 4.286683 5.198119 3.864768 13 H 3.799854 3.803322 4.686213 4.676979 3.336804 14 H 5.330073 4.961505 6.283141 5.681899 4.204105 15 H 3.286374 2.629803 4.002679 2.970805 2.361621 16 H 4.976438 4.129706 5.790402 4.383336 3.479679 11 12 13 14 15 11 H 0.000000 12 H 1.851767 0.000000 13 H 2.361634 2.970772 0.000000 14 H 3.479690 4.383304 1.851392 0.000000 15 H 3.336832 4.676974 2.510239 3.120821 0.000000 16 H 4.204128 5.681887 3.120821 2.514449 1.851392 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): 4.3839312 1.8273430 1.3782706 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 131.0565019579 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) = 0.751802041543E-01 A.U. after 10 cycles Convg = 0.2757D-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 -0.000525793 -0.000263092 -0.000044540 2 6 -0.000525812 0.000263000 -0.000044521 3 6 0.000281300 -0.000003058 0.000039922 4 6 0.000259783 -0.000000117 0.000006749 5 1 0.000018903 0.000000002 -0.000002206 6 6 0.000259791 0.000000160 0.000006764 7 6 0.000281287 0.000003108 0.000039915 8 1 0.000018906 -0.000000001 -0.000002202 9 1 0.000022574 0.000000326 0.000002544 10 1 0.000027187 0.000000309 0.000007006 11 1 0.000027191 -0.000000302 0.000007008 12 1 0.000022576 -0.000000323 0.000002542 13 1 -0.000322135 -0.000149494 0.000191660 14 1 0.000238205 -0.000152422 -0.000201148 15 1 -0.000322150 0.000149431 0.000191656 16 1 0.000238190 0.000152471 -0.000201150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525812 RMS 0.000180377 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: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 12.96917 # 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 -2.409795 -0.663240 -0.348897 2 6 0 -2.409896 0.662863 -0.348878 3 6 0 0.835421 1.503695 0.502013 4 6 0 1.692693 0.724917 -0.162380 5 1 0 2.486808 1.183269 -0.779599 6 6 0 1.692818 -0.724642 -0.162384 7 6 0 0.835665 -1.503573 0.501984 8 1 0 2.487027 -1.182854 -0.779589 9 1 0 0.891847 -2.598900 0.456283 10 1 0 0.027235 -1.106707 1.130597 11 1 0 0.027074 1.106685 1.130644 12 1 0 0.891413 2.599032 0.456318 13 1 0 -1.526320 1.254895 -0.630272 14 1 0 -3.289980 1.257011 -0.066635 15 1 0 -1.526129 -1.255129 -0.630308 16 1 0 -3.289789 -1.257530 -0.066671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326103 0.000000 3 C 3.993881 3.458771 0.000000 4 C 4.334994 4.107294 1.335226 0.000000 5 H 5.250888 4.943081 2.114777 1.105290 0.000000 6 C 4.107309 4.334998 2.478314 1.449559 2.156734 7 C 3.458781 3.993880 3.007267 2.478314 3.404093 8 H 4.943112 5.250908 3.404093 2.156734 2.366123 9 H 3.911002 4.710508 4.103237 3.474457 4.286736 10 H 2.885252 3.355567 2.804011 2.792916 3.865533 11 H 3.355593 2.885270 1.098279 2.142881 3.115315 12 H 4.710495 3.910975 1.097719 2.130057 2.465190 13 H 2.130479 1.100177 2.630930 3.295731 4.016544 14 H 2.131142 1.098737 4.171708 5.011918 5.821086 15 H 1.100177 2.130479 3.803969 3.807933 4.698058 16 H 1.098737 2.131142 4.996511 5.363243 6.311485 6 7 8 9 10 6 C 0.000000 7 C 1.335226 0.000000 8 H 1.105290 2.114777 0.000000 9 H 2.130057 1.097719 2.465190 0.000000 10 H 2.142881 1.098279 3.115315 1.851727 0.000000 11 H 2.792917 2.804011 3.865533 3.864447 2.213392 12 H 3.474457 4.103237 4.286736 5.197931 3.864447 13 H 3.807930 3.803961 4.698070 4.677592 3.330368 14 H 5.363245 4.996509 6.311502 5.712195 4.245520 15 H 3.295753 2.630947 4.016582 2.972038 2.352819 16 H 5.011936 4.171724 5.821119 4.422537 3.529709 11 12 13 14 15 11 H 0.000000 12 H 1.851727 0.000000 13 H 2.352833 2.972005 0.000000 14 H 3.529720 4.422505 1.851537 0.000000 15 H 3.330400 4.677588 2.510024 3.120857 0.000000 16 H 4.245546 5.712184 3.120857 2.514542 1.851537 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): 4.3859158 1.8041742 1.3649243 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 130.8871048899 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) = 0.750984900470E-01 A.U. after 10 cycles Convg = 0.3086D-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 -0.000489349 -0.000280962 -0.000046135 2 6 -0.000489368 0.000280878 -0.000046112 3 6 0.000271555 -0.000004035 0.000051629 4 6 0.000231047 0.000000903 -0.000003771 5 1 0.000014299 -0.000000323 -0.000004146 6 6 0.000231054 -0.000000864 -0.000003757 7 6 0.000271541 0.000004084 0.000051625 8 1 0.000014303 0.000000324 -0.000004143 9 1 0.000021681 0.000000389 0.000003535 10 1 0.000028517 -0.000000095 0.000008453 11 1 0.000028523 0.000000101 0.000008455 12 1 0.000021681 -0.000000385 0.000003534 13 1 -0.000348182 -0.000159817 0.000186794 14 1 0.000270456 -0.000162761 -0.000196376 15 1 -0.000348197 0.000159748 0.000186791 16 1 0.000270438 0.000162816 -0.000196378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489368 RMS 0.000179326 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: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 13.21858 # 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 -2.426595 -0.663237 -0.350738 2 6 0 -2.426695 0.662857 -0.350718 3 6 0 0.845024 1.503598 0.504171 4 6 0 1.700448 0.724921 -0.162718 5 1 0 2.492546 1.183328 -0.782485 6 6 0 1.700574 -0.724645 -0.162722 7 6 0 0.845267 -1.503474 0.504141 8 1 0 2.492766 -1.182912 -0.782473 9 1 0 0.900957 -2.598808 0.458023 10 1 0 0.039286 -1.106528 1.135795 11 1 0 0.039128 1.106509 1.135843 12 1 0 0.900523 2.598941 0.458058 13 1 0 -1.532874 1.254773 -0.598225 14 1 0 -3.316963 1.257067 -0.102484 15 1 0 -1.532684 -1.255010 -0.598263 16 1 0 -3.316773 -1.257589 -0.102522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326093 0.000000 3 C 4.016158 3.484512 0.000000 4 C 4.358305 4.131889 1.335226 0.000000 5 H 5.272016 4.965506 2.114802 1.105291 0.000000 6 C 4.131906 4.358309 2.478261 1.449566 2.156778 7 C 3.484523 4.016156 3.007071 2.478261 3.404092 8 H 4.965538 5.272037 3.404092 2.156778 2.366240 9 H 3.933590 4.729248 4.103046 3.474432 4.286790 10 H 2.913221 3.379573 2.803733 2.792812 3.865453 11 H 3.379602 2.913241 1.098252 2.142862 3.115309 12 H 4.729235 3.933564 1.097718 2.130069 2.465248 13 H 2.130434 1.100246 2.632791 3.305266 4.030268 14 H 2.131185 1.098764 4.213186 5.045911 5.849635 15 H 1.100246 2.130434 3.805098 3.816146 4.709768 16 H 1.098764 2.131185 5.031180 5.395042 6.337871 6 7 8 9 10 6 C 0.000000 7 C 1.335226 0.000000 8 H 1.105291 2.114802 0.000000 9 H 2.130069 1.097718 2.465248 0.000000 10 H 2.142862 1.098252 3.115309 1.851688 0.000000 11 H 2.792812 2.803733 3.865453 3.864138 2.213037 12 H 3.474432 4.103046 4.286790 5.197749 3.864138 13 H 3.816143 3.805088 4.709780 4.678598 3.324794 14 H 5.395043 5.031177 6.337888 5.742193 4.287695 15 H 3.305290 2.632809 4.030307 2.973910 2.345229 16 H 5.045931 4.213202 5.849670 4.461201 3.580416 11 12 13 14 15 11 H 0.000000 12 H 1.851688 0.000000 13 H 2.345243 2.973877 0.000000 14 H 3.580428 4.461168 1.851685 0.000000 15 H 3.324830 4.678595 2.509783 3.120894 0.000000 16 H 4.287724 5.742182 3.120894 2.514656 1.851685 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): 4.3867728 1.7818127 1.3520698 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 130.7203451507 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) = 0.750211164959E-01 A.U. after 10 cycles Convg = 0.6403D-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=6.04D-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 -0.000452134 -0.000299567 -0.000046645 2 6 -0.000452152 0.000299488 -0.000046618 3 6 0.000260521 -0.000005773 0.000060543 4 6 0.000202845 0.000002584 -0.000012468 5 1 0.000009523 -0.000000802 -0.000005269 6 6 0.000202856 -0.000002548 -0.000012453 7 6 0.000260507 0.000005819 0.000060539 8 1 0.000009529 0.000000802 -0.000005266 9 1 0.000020664 0.000000486 0.000004361 10 1 0.000029930 -0.000000616 0.000009008 11 1 0.000029938 0.000000622 0.000009010 12 1 0.000020663 -0.000000483 0.000004359 13 1 -0.000375398 -0.000170523 0.000179585 14 1 0.000304069 -0.000173582 -0.000189133 15 1 -0.000375414 0.000170447 0.000179583 16 1 0.000304053 0.000173646 -0.000189136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452152 RMS 0.000179276 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: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 13.46798 # 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 -2.443045 -0.663234 -0.352707 2 6 0 -2.443145 0.662851 -0.352686 3 6 0 0.854754 1.503503 0.506784 4 6 0 1.707688 0.724925 -0.163405 5 1 0 2.497186 1.183387 -0.786444 6 6 0 1.707814 -0.724648 -0.163409 7 6 0 0.854998 -1.503378 0.506754 8 1 0 2.497407 -1.182970 -0.786429 9 1 0 0.910179 -2.598718 0.460200 10 1 0 0.052024 -1.106356 1.142134 11 1 0 0.051867 1.106340 1.142184 12 1 0 0.909744 2.598853 0.460234 13 1 0 -1.540115 1.254638 -0.564860 14 1 0 -3.342529 1.257133 -0.139904 15 1 0 -1.539926 -1.254878 -0.564899 16 1 0 -3.342340 -1.257658 -0.139944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326084 0.000000 3 C 4.038435 3.510203 0.000000 4 C 4.380799 4.155609 1.335228 0.000000 5 H 5.291882 4.986579 2.114827 1.105292 0.000000 6 C 4.155627 4.380803 2.478211 1.449573 2.156821 7 C 3.510214 4.038431 3.006881 2.478211 3.404093 8 H 4.986613 5.291903 3.404093 2.156821 2.366357 9 H 3.956138 4.747988 4.102860 3.474408 4.286844 10 H 2.942154 3.404474 2.803464 2.792713 3.865379 11 H 3.404508 2.942176 1.098225 2.142844 3.115305 12 H 4.747976 3.956110 1.097717 2.130082 2.465304 13 H 2.130381 1.100315 2.635480 3.315114 4.044004 14 H 2.131236 1.098791 4.253950 5.078237 5.875859 15 H 1.100315 2.130381 3.806793 3.824633 4.721493 16 H 1.098791 2.131236 5.065360 5.425308 6.362132 6 7 8 9 10 6 C 0.000000 7 C 1.335228 0.000000 8 H 1.105292 2.114827 0.000000 9 H 2.130082 1.097717 2.465304 0.000000 10 H 2.142844 1.098226 3.115305 1.851650 0.000000 11 H 2.792713 2.803465 3.865379 3.863839 2.212696 12 H 3.474408 4.102860 4.286844 5.197571 3.863839 13 H 3.824628 3.806780 4.721505 4.680068 3.320094 14 H 5.425309 5.065355 6.362150 5.771763 4.330438 15 H 3.315140 2.635499 4.044046 2.976533 2.338873 16 H 5.078258 4.253967 5.875897 4.499170 3.631573 11 12 13 14 15 11 H 0.000000 12 H 1.851650 0.000000 13 H 2.338888 2.976498 0.000000 14 H 3.631586 4.499134 1.851835 0.000000 15 H 3.320134 4.680068 2.509517 3.120930 0.000000 16 H 4.330471 5.771752 3.120930 2.514792 1.851834 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): 4.3865085 1.7602762 1.3397187 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 130.5564596396 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) = 0.749482327094E-01 A.U. after 10 cycles Convg = 0.6114D-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 -0.000413908 -0.000318380 -0.000045990 2 6 -0.000413922 0.000318307 -0.000045963 3 6 0.000247786 -0.000008130 0.000066307 4 6 0.000175350 0.000004811 -0.000019107 5 1 0.000004725 -0.000001402 -0.000005566 6 6 0.000175363 -0.000004777 -0.000019090 7 6 0.000247773 0.000008170 0.000066303 8 1 0.000004733 0.000001400 -0.000005565 9 1 0.000019504 0.000000608 0.000004992 10 1 0.000031241 -0.000001216 0.000008694 11 1 0.000031250 0.000001224 0.000008693 12 1 0.000019504 -0.000000605 0.000004991 13 1 -0.000403021 -0.000181306 0.000169466 14 1 0.000338336 -0.000184588 -0.000178813 15 1 -0.000403035 0.000181223 0.000169463 16 1 0.000338321 0.000184660 -0.000178815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413922 RMS 0.000180026 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: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 13.71738 # 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 -2.459122 -0.663231 -0.354781 2 6 0 -2.459222 0.662846 -0.354760 3 6 0 0.864585 1.503412 0.509810 4 6 0 1.714420 0.724929 -0.164419 5 1 0 2.500776 1.183445 -0.791382 6 6 0 1.714547 -0.724651 -0.164422 7 6 0 0.864828 -1.503285 0.509780 8 1 0 2.501000 -1.183027 -0.791365 9 1 0 0.919495 -2.598631 0.462787 10 1 0 0.065370 -1.106191 1.149489 11 1 0 0.065215 1.106176 1.149541 12 1 0 0.919060 2.598768 0.462820 13 1 0 -1.548174 1.254491 -0.530228 14 1 0 -3.366507 1.257210 -0.178804 15 1 0 -1.547986 -1.254735 -0.530269 16 1 0 -3.366319 -1.257737 -0.178845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326077 0.000000 3 C 4.060652 3.535778 0.000000 4 C 4.402464 4.178441 1.335231 0.000000 5 H 5.310502 5.006320 2.114853 1.105294 0.000000 6 C 4.178460 4.402467 2.478162 1.449579 2.156864 7 C 3.535789 4.060647 3.006697 2.478162 3.404096 8 H 5.006356 5.310524 3.404096 2.156864 2.366472 9 H 3.978598 4.766691 4.102680 3.474384 4.286897 10 H 2.971886 3.430134 2.803205 2.792619 3.865309 11 H 3.430171 2.971909 1.098200 2.142830 3.115303 12 H 4.766679 3.978570 1.097716 2.130094 2.465358 13 H 2.130321 1.100382 2.639137 3.325473 4.057985 14 H 2.131293 1.098816 4.293826 5.108752 5.899636 15 H 1.100382 2.130321 3.809152 3.833564 4.733432 16 H 1.098816 2.131293 5.098896 5.453905 6.384150 6 7 8 9 10 6 C 0.000000 7 C 1.335231 0.000000 8 H 1.105294 2.114853 0.000000 9 H 2.130094 1.097716 2.465358 0.000000 10 H 2.142830 1.098200 3.115303 1.851612 0.000000 11 H 2.792619 2.803205 3.865309 3.863550 2.212367 12 H 3.474384 4.102680 4.286897 5.197399 3.863550 13 H 3.833557 3.809136 4.733444 4.682095 3.316291 14 H 5.453905 5.098889 6.384169 5.800772 4.373535 15 H 3.325501 2.639157 4.058029 2.980048 2.333789 16 H 5.108775 4.293844 5.899677 4.536286 3.682923 11 12 13 14 15 11 H 0.000000 12 H 1.851612 0.000000 13 H 2.333805 2.980012 0.000000 14 H 3.682937 4.536248 1.851983 0.000000 15 H 3.316336 4.682097 2.509225 3.120963 0.000000 16 H 4.373571 5.800762 3.120963 2.514948 1.851983 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): 4.3851486 1.7395639 1.3278704 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 130.3955412884 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) = 0.748801224710E-01 A.U. after 10 cycles Convg = 0.6742D-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=3.24D-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 -0.000374443 -0.000336869 -0.000044095 2 6 -0.000374456 0.000336803 -0.000044065 3 6 0.000232911 -0.000010895 0.000068630 4 6 0.000148803 0.000007420 -0.000023483 5 1 0.000000098 -0.000002076 -0.000005072 6 6 0.000148817 -0.000007389 -0.000023467 7 6 0.000232898 0.000010933 0.000068627 8 1 0.000000107 0.000002073 -0.000005071 9 1 0.000018179 0.000000744 0.000005390 10 1 0.000032223 -0.000001850 0.000007565 11 1 0.000032233 0.000001858 0.000007564 12 1 0.000018177 -0.000000741 0.000005388 13 1 -0.000430200 -0.000191855 0.000155976 14 1 0.000372442 -0.000195475 -0.000164930 15 1 -0.000430215 0.000191767 0.000155975 16 1 0.000372427 0.000195553 -0.000164931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430215 RMS 0.000181345 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 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 -2.458683 -0.663232 -0.354639 2 6 0 -2.458782 0.662846 -0.354617 3 6 0 0.864360 1.503414 0.509732 4 6 0 1.714191 0.724929 -0.164483 5 1 0 2.500522 1.183444 -0.791457 6 6 0 1.714317 -0.724651 -0.164486 7 6 0 0.864603 -1.503287 0.509702 8 1 0 2.500745 -1.183027 -0.791440 9 1 0 0.919232 -2.598632 0.462670 10 1 0 0.065204 -1.106187 1.149460 11 1 0 0.065049 1.106172 1.149512 12 1 0 0.918797 2.598769 0.462703 13 1 0 -1.548086 1.254495 -0.527897 14 1 0 -3.365736 1.257199 -0.180920 15 1 0 -1.547899 -1.254738 -0.527939 16 1 0 -3.365548 -1.257725 -0.180961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326078 0.000000 3 C 4.060062 3.535099 0.000000 4 C 4.401821 4.177764 1.335222 0.000000 5 H 5.309872 5.005652 2.114828 1.105283 0.000000 6 C 4.177782 4.401824 2.478158 1.449580 2.156858 7 C 3.535110 4.060057 3.006700 2.478158 3.404081 8 H 5.005688 5.309894 3.404081 2.156858 2.366471 9 H 3.977949 4.766149 4.102683 3.474383 4.286889 10 H 2.971284 3.429611 2.803198 2.792595 3.865274 11 H 3.429648 2.971307 1.098188 2.142802 3.115263 12 H 4.766138 3.977921 1.097715 2.130092 2.465343 13 H 2.129995 1.099746 2.637903 3.324900 4.057800 14 H 2.130957 1.098176 4.293173 5.107762 5.898404 15 H 1.099746 2.129995 3.808301 3.833068 4.733275 16 H 1.098176 2.130957 5.098340 5.452975 6.383008 6 7 8 9 10 6 C 0.000000 7 C 1.335222 0.000000 8 H 1.105283 2.114828 0.000000 9 H 2.130092 1.097715 2.465343 0.000000 10 H 2.142802 1.098188 3.115263 1.851604 0.000000 11 H 2.792595 2.803198 3.865274 3.863542 2.212359 12 H 3.474383 4.102683 4.286889 5.197402 3.863542 13 H 3.833062 3.808286 4.733287 4.681396 3.314973 14 H 5.452975 5.098333 6.383027 5.800223 4.373425 15 H 3.324928 2.637923 4.057844 2.978941 2.331916 16 H 5.107785 4.293191 5.898445 4.535596 3.682803 11 12 13 14 15 11 H 0.000000 12 H 1.851604 0.000000 13 H 2.331932 2.978906 0.000000 14 H 3.682817 4.535558 1.850473 0.000000 15 H 3.315018 4.681398 2.509233 3.120061 0.000000 16 H 4.373462 5.800213 3.120061 2.514924 1.850473 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): 4.3853673 1.7401753 1.3282058 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 130.4046003529 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) = 0.748787629510E-01 A.U. after 8 cycles Convg = 0.6537D-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 -0.000377003 -0.000000805 -0.000049784 2 6 -0.000376985 0.000000739 -0.000049757 3 6 0.000234349 -0.000002145 0.000076106 4 6 0.000153709 0.000000095 -0.000027965 5 1 0.000006100 0.000000111 -0.000010777 6 6 0.000153726 -0.000000069 -0.000027942 7 6 0.000234335 0.000002187 0.000076098 8 1 0.000006106 -0.000000110 -0.000010769 9 1 0.000018636 0.000000173 0.000005505 10 1 0.000027223 0.000000325 0.000015594 11 1 0.000027229 -0.000000320 0.000015601 12 1 0.000018635 -0.000000169 0.000005501 13 1 -0.000018452 -0.000000819 0.000072668 14 1 -0.000044574 -0.000000423 -0.000081370 15 1 -0.000018455 0.000000812 0.000072664 16 1 -0.000044577 0.000000419 -0.000081373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377003 RMS 0.000101133 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 = 0.0007022730 Magnitude of analytic gradient = 0.0007006722 Magnitude of difference = 0.0000055959 Angle between gradients (degrees)= 0.4380 Pt 81 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: 2 CHANGE IN THE REACTION COORDINATE = 0.24931 NET REACTION COORDINATE UP TO THIS POINT = 13.96669 # OF POINTS ALONG THE PATH = 81 # 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 -2.474516 -0.663229 -0.356664 2 6 0 -2.474615 0.662840 -0.356641 3 6 0 0.874172 1.503324 0.512862 4 6 0 1.720685 0.724932 -0.165662 5 1 0 2.503668 1.183502 -0.796813 6 6 0 1.720813 -0.724653 -0.165663 7 6 0 0.874414 -1.503195 0.512832 8 1 0 2.503895 -1.183084 -0.796791 9 1 0 0.928509 -2.598546 0.465339 10 1 0 0.078747 -1.106022 1.157181 11 1 0 0.078596 1.106010 1.157237 12 1 0 0.928073 2.598685 0.465370 13 1 0 -1.555928 1.254355 -0.492508 14 1 0 -3.389439 1.257282 -0.220488 15 1 0 -1.555743 -1.254602 -0.492553 16 1 0 -3.389252 -1.257811 -0.220532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326069 0.000000 3 C 4.082125 3.560453 0.000000 4 C 4.423030 4.200104 1.335242 0.000000 5 H 5.327895 5.024752 2.114897 1.105305 0.000000 6 C 4.200124 4.423033 2.478120 1.449586 2.156912 7 C 3.560464 4.082118 3.006518 2.478120 3.404111 8 H 5.024793 5.327920 3.404112 2.156912 2.366586 9 H 4.000215 4.784720 4.102505 3.474366 4.286962 10 H 3.001157 3.455457 2.802951 2.792538 3.865263 11 H 3.455501 3.001185 1.098189 2.142834 3.115332 12 H 4.784709 4.000185 1.097715 2.130114 2.465430 13 H 2.130583 1.101060 2.641618 3.335163 4.071602 14 H 2.131663 1.099455 4.333211 5.138070 5.921680 15 H 1.101060 2.130583 3.810709 3.841926 4.745075 16 H 1.099455 2.131663 5.132107 5.481400 6.404577 6 7 8 9 10 6 C 0.000000 7 C 1.335242 0.000000 8 H 1.105305 2.114897 0.000000 9 H 2.130114 1.097715 2.465430 0.000000 10 H 2.142834 1.098189 3.115332 1.851586 0.000000 11 H 2.792538 2.802951 3.865263 3.863265 2.212032 12 H 3.474366 4.102505 4.286962 5.197231 3.863264 13 H 3.841918 3.810689 4.745088 4.683454 3.311346 14 H 5.481399 5.132098 6.404599 5.829446 4.417181 15 H 3.335194 2.641640 4.071650 2.982490 2.327069 16 H 5.138096 4.333231 5.921726 4.572860 3.734722 11 12 13 14 15 11 H 0.000000 12 H 1.851586 0.000000 13 H 2.327087 2.982452 0.000000 14 H 3.734739 4.572819 1.853581 0.000000 15 H 3.311398 4.683458 2.508957 3.121861 0.000000 16 H 4.417224 5.829435 3.121862 2.515092 1.853581 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): 4.3833416 1.7200411 1.3166831 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 130.2397118184 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) = 0.748207366678E-01 A.U. after 10 cycles Convg = 0.7553D-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 -0.000344316 -0.000674277 -0.000045611 2 6 -0.000344342 0.000674216 -0.000045567 3 6 0.000227125 -0.000020912 0.000074225 4 6 0.000119221 0.000015984 -0.000025491 5 1 -0.000010274 -0.000004541 -0.000001017 6 6 0.000119246 -0.000015945 -0.000025473 7 6 0.000227113 0.000020938 0.000074224 8 1 -0.000010252 0.000004530 -0.000001027 9 1 0.000017018 0.000001370 0.000006087 10 1 0.000039525 -0.000004245 0.000001850 11 1 0.000039549 0.000004260 0.000001834 12 1 0.000017016 -0.000001369 0.000006089 13 1 -0.000858537 -0.000383549 0.000193289 14 1 0.000810243 -0.000391654 -0.000203352 15 1 -0.000858555 0.000383371 0.000193291 16 1 0.000810222 0.000391822 -0.000203350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000858555 RMS 0.000317722 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: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 14.21606 # 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 -2.490541 -0.663230 -0.359267 2 6 0 -2.490638 0.662838 -0.359243 3 6 0 0.884607 1.503236 0.516898 4 6 0 1.726708 0.724935 -0.167193 5 1 0 2.505468 1.183558 -0.803497 6 6 0 1.726836 -0.724655 -0.167194 7 6 0 0.884849 -1.503105 0.516867 8 1 0 2.505698 -1.183140 -0.803473 9 1 0 0.938579 -2.598463 0.469112 10 1 0 0.093538 -1.105884 1.166464 11 1 0 0.093389 1.105874 1.166522 12 1 0 0.938143 2.598603 0.469142 13 1 0 -1.568090 1.254146 -0.459663 14 1 0 -3.409089 1.257392 -0.258535 15 1 0 -1.567906 -1.254399 -0.459709 16 1 0 -3.408904 -1.257921 -0.258581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326068 0.000000 3 C 4.105224 3.586945 0.000000 4 C 4.443995 4.222174 1.335240 0.000000 5 H 5.344912 5.042776 2.114906 1.105299 0.000000 6 C 4.222196 4.443997 2.478069 1.449590 2.156949 7 C 3.586957 4.105215 3.006340 2.478069 3.404105 8 H 5.042820 5.344937 3.404105 2.156949 2.366699 9 H 4.023705 4.804351 4.102332 3.474335 4.286999 10 H 3.033358 3.483407 2.802718 2.792451 3.865191 11 H 3.483455 3.033387 1.098150 2.142812 3.115307 12 H 4.804340 4.023673 1.097714 2.130115 2.465456 13 H 2.130100 1.100375 2.651686 3.349821 4.088653 14 H 2.131352 1.098720 4.370075 5.164132 5.940069 15 H 1.100375 2.130100 3.817477 3.854583 4.759643 16 H 1.098720 2.131352 5.163293 5.505868 6.421648 6 7 8 9 10 6 C 0.000000 7 C 1.335240 0.000000 8 H 1.105299 2.114906 0.000000 9 H 2.130115 1.097714 2.465456 0.000000 10 H 2.142812 1.098150 3.115307 1.851536 0.000000 11 H 2.792451 2.802719 3.865191 3.863009 2.211758 12 H 3.474335 4.102332 4.286999 5.197066 3.863009 13 H 3.854572 3.817453 4.759655 4.689201 3.312859 14 H 5.505867 5.163283 6.421670 5.856560 4.459157 15 H 3.349854 2.651710 4.088704 2.991936 2.329569 16 H 5.164161 4.370097 5.940119 4.607298 3.784305 11 12 13 14 15 11 H 0.000000 12 H 1.851536 0.000000 13 H 2.329586 2.991896 0.000000 14 H 3.784322 4.607253 1.851955 0.000000 15 H 3.312917 4.689207 2.508545 3.120819 0.000000 16 H 4.459205 5.856550 3.120820 2.515313 1.851955 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): 4.3793152 1.7000331 1.3053383 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 130.0779955706 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) = 0.747599656690E-01 A.U. after 10 cycles Convg = 0.7060D-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 -0.000282892 -0.000299661 -0.000032474 2 6 -0.000282891 0.000299610 -0.000032446 3 6 0.000191633 -0.000018019 0.000055208 4 6 0.000098548 0.000014527 -0.000022317 5 1 -0.000008076 -0.000003693 -0.000000452 6 6 0.000098566 -0.000014502 -0.000022300 7 6 0.000191622 0.000018047 0.000055206 8 1 -0.000008064 0.000003688 -0.000000453 9 1 0.000014781 0.000000994 0.000005024 10 1 0.000031484 -0.000002893 0.000002039 11 1 0.000031496 0.000002902 0.000002037 12 1 0.000014778 -0.000000992 0.000005022 13 1 -0.000392197 -0.000171650 0.000111926 14 1 0.000346713 -0.000173589 -0.000118971 15 1 -0.000392207 0.000171565 0.000111925 16 1 0.000346705 0.000173666 -0.000118973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392207 RMS 0.000155860 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 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 -2.489684 -0.663229 -0.358924 2 6 0 -2.489782 0.662838 -0.358900 3 6 0 0.884155 1.503239 0.516694 4 6 0 1.726276 0.724935 -0.167333 5 1 0 2.505008 1.183558 -0.803637 6 6 0 1.726404 -0.724655 -0.167334 7 6 0 0.884396 -1.503108 0.516663 8 1 0 2.505237 -1.183140 -0.803614 9 1 0 0.938041 -2.598465 0.468818 10 1 0 0.093196 -1.105874 1.166358 11 1 0 0.093047 1.105864 1.166416 12 1 0 0.937605 2.598605 0.468849 13 1 0 -1.567477 1.254171 -0.455167 14 1 0 -3.408031 1.257378 -0.262480 15 1 0 -1.567294 -1.254424 -0.455213 16 1 0 -3.407847 -1.257907 -0.262526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326067 0.000000 3 C 4.104032 3.585580 0.000000 4 C 4.442750 4.220864 1.335222 0.000000 5 H 5.343720 5.041514 2.114861 1.105279 0.000000 6 C 4.220886 4.442753 2.478061 1.449590 2.156938 7 C 3.585592 4.104023 3.006346 2.478061 3.404078 8 H 5.041557 5.343746 3.404078 2.156938 2.366698 9 H 4.022387 4.803247 4.102337 3.474333 4.286984 10 H 3.032110 3.482316 2.802703 2.792408 3.865128 11 H 3.482364 3.032139 1.098133 2.142763 3.115237 12 H 4.803236 4.022355 1.097713 2.130110 2.465428 13 H 2.129824 1.099813 2.648971 3.348395 4.087977 14 H 2.131055 1.098161 4.369259 5.162719 5.938210 15 H 1.099812 2.129824 3.815613 3.853354 4.759075 16 H 1.098161 2.131055 5.162595 5.504539 6.419923 6 7 8 9 10 6 C 0.000000 7 C 1.335222 0.000000 8 H 1.105279 2.114861 0.000000 9 H 2.130110 1.097713 2.465428 0.000000 10 H 2.142763 1.098133 3.115237 1.851527 0.000000 11 H 2.792409 2.802704 3.865129 3.862993 2.211738 12 H 3.474333 4.102337 4.286984 5.197070 3.862992 13 H 3.853343 3.815590 4.759086 4.687662 3.310135 14 H 5.504538 5.162585 6.419946 5.855823 4.459275 15 H 3.348429 2.648994 4.088028 2.989478 2.325680 16 H 5.162747 4.369281 5.938260 4.606376 3.784459 11 12 13 14 15 11 H 0.000000 12 H 1.851527 0.000000 13 H 2.325697 2.989439 0.000000 14 H 3.784475 4.606331 1.850616 0.000000 15 H 3.310192 4.687669 2.508595 3.120033 0.000000 16 H 4.459322 5.855813 3.120033 2.515285 1.850616 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): 4.3796880 1.7011619 1.3059690 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 130.0920681200 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) = 0.747584612654E-01 A.U. after 8 cycles Convg = 0.7682D-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 -0.000293329 -0.000005710 -0.000041770 2 6 -0.000293305 0.000005658 -0.000041737 3 6 0.000192526 -0.000001650 0.000072397 4 6 0.000108443 0.000000133 -0.000032446 5 1 0.000002190 0.000000065 -0.000010979 6 6 0.000108467 -0.000000113 -0.000032419 7 6 0.000192513 0.000001684 0.000072388 8 1 0.000002198 -0.000000064 -0.000010970 9 1 0.000015369 0.000000136 0.000005439 10 1 0.000023566 0.000000226 0.000014794 11 1 0.000023574 -0.000000221 0.000014803 12 1 0.000015366 -0.000000133 0.000005434 13 1 -0.000024906 -0.000003492 0.000065602 14 1 -0.000023878 -0.000003337 -0.000073065 15 1 -0.000024911 0.000003483 0.000065598 16 1 -0.000023882 0.000003338 -0.000073069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293329 RMS 0.000080352 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 = 0.0005624885 Magnitude of analytic gradient = 0.0005566936 Magnitude of difference = 0.0000222911 Angle between gradients (degrees)= 2.2041 Pt 83 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: 2 CHANGE IN THE REACTION COORDINATE = 0.24906 NET REACTION COORDINATE UP TO THIS POINT = 14.46512 # OF POINTS ALONG THE PATH = 83 # 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 -2.504535 -0.663227 -0.361092 2 6 0 -2.504630 0.662833 -0.361066 3 6 0 0.893964 1.503156 0.520483 4 6 0 1.731714 0.724938 -0.169058 5 1 0 2.506163 1.183613 -0.810596 6 6 0 1.731844 -0.724657 -0.169057 7 6 0 0.894205 -1.503024 0.520452 8 1 0 2.506399 -1.183195 -0.810565 9 1 0 0.947314 -2.598385 0.472152 10 1 0 0.107598 -1.105723 1.175690 11 1 0 0.107455 1.105717 1.175754 12 1 0 0.946876 2.598527 0.472179 13 1 0 -1.577132 1.254019 -0.416729 14 1 0 -3.427911 1.257478 -0.305417 15 1 0 -1.576952 -1.254277 -0.416780 16 1 0 -3.427729 -1.258008 -0.305467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326060 0.000000 3 C 4.125553 3.610224 0.000000 4 C 4.462027 4.241148 1.335258 0.000000 5 H 5.359101 5.057800 2.114962 1.105317 0.000000 6 C 4.241173 4.462029 2.478035 1.449595 2.156997 7 C 3.610237 4.125541 3.006180 2.478035 3.404131 8 H 5.057850 5.359130 3.404131 2.156997 2.366807 9 H 4.044056 4.821381 4.102173 3.474322 4.287069 10 H 3.062799 3.509009 2.802485 2.792386 3.865166 11 H 3.509067 3.062834 1.098151 2.142832 3.115358 12 H 4.821371 4.044021 1.097712 2.130139 2.465537 13 H 2.130493 1.101295 2.654572 3.360020 4.102851 14 H 2.131861 1.099612 4.406934 5.188826 5.955996 15 H 1.101295 2.130493 3.819335 3.863408 4.771815 16 H 1.099612 2.131861 5.194541 5.529063 6.436439 6 7 8 9 10 6 C 0.000000 7 C 1.335258 0.000000 8 H 1.105316 2.114962 0.000000 9 H 2.130139 1.097712 2.465537 0.000000 10 H 2.142832 1.098151 3.115358 1.851521 0.000000 11 H 2.792387 2.802485 3.865166 3.862744 2.211440 12 H 3.474322 4.102173 4.287069 5.196913 3.862744 13 H 3.863395 3.819306 4.771828 4.690837 3.307945 14 H 5.529061 5.194527 6.436465 5.883442 4.503135 15 H 3.360058 2.654598 4.102910 2.994786 2.322872 16 H 5.188859 4.406959 5.956055 4.641368 3.836086 11 12 13 14 15 11 H 0.000000 12 H 1.851521 0.000000 13 H 2.322893 2.994742 0.000000 14 H 3.836106 4.641317 1.854126 0.000000 15 H 3.308014 4.690847 2.508295 3.122077 0.000000 16 H 4.503192 5.883431 3.122077 2.515486 1.854126 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): 4.3755533 1.6828194 1.2955435 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 129.9339579120 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) = 0.747139778258E-01 A.U. after 10 cycles Convg = 0.8065D-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 -0.000261203 -0.000768849 -0.000037141 2 6 -0.000261205 0.000768803 -0.000037087 3 6 0.000190327 -0.000034115 0.000059387 4 6 0.000068654 0.000027819 -0.000019419 5 1 -0.000021922 -0.000007432 0.000007098 6 6 0.000068693 -0.000027771 -0.000019397 7 6 0.000190315 0.000034120 0.000059386 8 1 -0.000021884 0.000007411 0.000007072 9 1 0.000013569 0.000001640 0.000005768 10 1 0.000043003 -0.000006590 -0.000007603 11 1 0.000043044 0.000006614 -0.000007638 12 1 0.000013566 -0.000001642 0.000005772 13 1 -0.000985407 -0.000436882 0.000115368 14 1 0.000952935 -0.000447676 -0.000123475 15 1 -0.000985411 0.000436669 0.000115376 16 1 0.000952929 0.000447881 -0.000123468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985411 RMS 0.000354094 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: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 14.71446 # 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 -2.520417 -0.663229 -0.363876 2 6 0 -2.520511 0.662833 -0.363848 3 6 0 0.904660 1.503080 0.524929 4 6 0 1.737302 0.724940 -0.170834 5 1 0 2.507015 1.183663 -0.817983 6 6 0 1.737433 -0.724658 -0.170832 7 6 0 0.904901 -1.502946 0.524897 8 1 0 2.507254 -1.183244 -0.817948 9 1 0 0.957803 -2.598314 0.476500 10 1 0 0.122971 -1.105622 1.185613 11 1 0 0.122831 1.105618 1.185680 12 1 0 0.957364 2.598458 0.476526 13 1 0 -1.592490 1.253779 -0.384670 14 1 0 -3.444031 1.257599 -0.343016 15 1 0 -1.592313 -1.254043 -0.384724 16 1 0 -3.443854 -1.258127 -0.343069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326062 0.000000 3 C 4.148979 3.636996 0.000000 4 C 4.482461 4.262638 1.335246 0.000000 5 H 5.375156 5.074793 2.114942 1.105299 0.000000 6 C 4.262667 4.482463 2.477985 1.449597 2.157023 7 C 3.637011 4.148965 3.006026 2.477985 3.404110 8 H 5.074848 5.375186 3.404110 2.157023 2.366907 9 H 4.068022 4.841481 4.102025 3.474288 4.287085 10 H 3.095825 3.537833 2.802297 2.792306 3.865086 11 H 3.537896 3.095861 1.098101 2.142794 3.115300 12 H 4.841471 4.067983 1.097713 2.130129 2.465526 13 H 2.129883 1.100397 2.669322 3.378301 4.122938 14 H 2.131450 1.098667 4.441251 5.211486 5.970428 15 H 1.100396 2.129883 3.829370 3.879235 4.789010 16 H 1.098667 2.131450 5.223721 5.550369 6.449862 6 7 8 9 10 6 C 0.000000 7 C 1.335246 0.000000 8 H 1.105299 2.114942 0.000000 9 H 2.130129 1.097713 2.465526 0.000000 10 H 2.142794 1.098101 3.115299 1.851464 0.000000 11 H 2.792306 2.802298 3.865086 3.862542 2.211240 12 H 3.474288 4.102025 4.287085 5.196773 3.862541 13 H 3.879217 3.829335 4.789020 4.699386 3.312909 14 H 5.550366 5.223705 6.449889 5.908961 4.543680 15 H 3.378344 2.669352 4.123003 3.008632 2.330276 16 H 5.211524 4.441280 5.970494 4.673583 3.883602 11 12 13 14 15 11 H 0.000000 12 H 1.851464 0.000000 13 H 2.330296 3.008584 0.000000 14 H 3.883622 4.673525 1.852013 0.000000 15 H 3.312988 4.699401 2.507822 3.120728 0.000000 16 H 4.543743 5.908951 3.120728 2.515725 1.852013 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): 4.3699092 1.6635891 1.2846485 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 129.7721697679 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) = 0.746655274148E-01 A.U. after 10 cycles Convg = 0.6563D-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 -0.000191698 -0.000284918 -0.000018311 2 6 -0.000191684 0.000284882 -0.000018283 3 6 0.000139837 -0.000021545 0.000032094 4 6 0.000057809 0.000018618 -0.000013434 5 1 -0.000012013 -0.000004494 0.000004412 6 6 0.000057834 -0.000018594 -0.000013417 7 6 0.000139829 0.000021558 0.000032091 8 1 -0.000011995 0.000004486 0.000004408 9 1 0.000010503 0.000001098 0.000003478 10 1 0.000026751 -0.000003166 -0.000003182 11 1 0.000026769 0.000003176 -0.000003187 12 1 0.000010499 -0.000001097 0.000003475 13 1 -0.000377343 -0.000163280 0.000066418 14 1 0.000346125 -0.000165467 -0.000071490 15 1 -0.000377347 0.000163195 0.000066418 16 1 0.000346122 0.000165548 -0.000071490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377347 RMS 0.000139935 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 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 -2.519227 -0.663228 -0.363387 2 6 0 -2.519320 0.662832 -0.363359 3 6 0 0.904022 1.503083 0.524630 4 6 0 1.736711 0.724940 -0.171027 5 1 0 2.506398 1.183662 -0.818166 6 6 0 1.736842 -0.724658 -0.171025 7 6 0 0.904262 -1.502949 0.524599 8 1 0 2.506637 -1.183244 -0.818132 9 1 0 0.957041 -2.598316 0.476075 10 1 0 0.122473 -1.105606 1.185440 11 1 0 0.122333 1.105602 1.185506 12 1 0 0.956602 2.598460 0.476101 13 1 0 -1.591841 1.253821 -0.378449 14 1 0 -3.442346 1.257581 -0.348431 15 1 0 -1.591664 -1.254086 -0.378502 16 1 0 -3.442168 -1.258108 -0.348484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326060 0.000000 3 C 4.147301 3.635082 0.000000 4 C 4.480739 4.260828 1.335222 0.000000 5 H 5.373521 5.073062 2.114886 1.105275 0.000000 6 C 4.260856 4.480741 2.477974 1.449598 2.157011 7 C 3.635096 4.147287 3.006032 2.477974 3.404077 8 H 5.073117 5.373552 3.404077 2.157011 2.366906 9 H 4.066165 4.839920 4.102029 3.474285 4.287065 10 H 3.094049 3.536272 2.802275 2.792251 3.865008 11 H 3.536335 3.094085 1.098083 2.142733 3.115215 12 H 4.839911 4.066127 1.097711 2.130123 2.465491 13 H 2.129636 1.099870 2.665898 3.376685 4.122358 14 H 2.131169 1.098147 4.439980 5.209397 5.967719 15 H 1.099870 2.129636 3.827019 3.877844 4.788532 16 H 1.098147 2.131169 5.222631 5.548402 6.447347 6 7 8 9 10 6 C 0.000000 7 C 1.335222 0.000000 8 H 1.105275 2.114886 0.000000 9 H 2.130123 1.097711 2.465491 0.000000 10 H 2.142733 1.098083 3.115215 1.851455 0.000000 11 H 2.792251 2.802275 3.865008 3.862517 2.211208 12 H 3.474285 4.102029 4.287065 5.196776 3.862517 13 H 3.877826 3.826984 4.788541 4.697443 3.309308 14 H 5.548399 5.222615 6.447375 5.907822 4.543715 15 H 3.376728 2.665928 4.122422 3.005521 2.325129 16 H 5.209434 4.440009 5.967785 4.672162 3.883664 11 12 13 14 15 11 H 0.000000 12 H 1.851455 0.000000 13 H 2.325149 3.005474 0.000000 14 H 3.883683 4.672104 1.850752 0.000000 15 H 3.309385 4.697458 2.507907 3.120000 0.000000 16 H 4.543778 5.907812 3.120000 2.515689 1.850752 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): 4.3703053 1.6650993 1.2855130 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 129.7897232458 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) = 0.746637833383E-01 A.U. after 8 cycles Convg = 0.9091D-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 -0.000205113 -0.000011867 -0.000029445 2 6 -0.000205081 0.000011830 -0.000029405 3 6 0.000139462 -0.000001154 0.000055381 4 6 0.000070342 0.000000237 -0.000027413 5 1 0.000000261 0.000000002 -0.000008653 6 6 0.000070379 -0.000000223 -0.000027374 7 6 0.000139448 0.000001177 0.000055365 8 1 0.000000275 -0.000000002 -0.000008638 9 1 0.000011214 0.000000097 0.000004286 10 1 0.000017589 0.000000108 0.000011192 11 1 0.000017602 -0.000000105 0.000011206 12 1 0.000011207 -0.000000095 0.000004277 13 1 -0.000031583 -0.000006850 0.000051540 14 1 -0.000002203 -0.000007033 -0.000056924 15 1 -0.000031589 0.000006839 0.000051534 16 1 -0.000002210 0.000007038 -0.000056929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205113 RMS 0.000057350 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 = 0.0004055971 Magnitude of analytic gradient = 0.0003973333 Magnitude of difference = 0.0000424569 Angle between gradients (degrees)= 5.9464 Pt 85 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: 2 CHANGE IN THE REACTION COORDINATE = 0.24864 NET REACTION COORDINATE UP TO THIS POINT = 14.96310 # OF POINTS ALONG THE PATH = 85 # 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 -2.533314 -0.663227 -0.365551 2 6 0 -2.533404 0.662828 -0.365519 3 6 0 0.913759 1.503011 0.528735 4 6 0 1.741403 0.724942 -0.173091 5 1 0 2.506254 1.183713 -0.825985 6 6 0 1.741537 -0.724659 -0.173084 7 6 0 0.913999 -1.502875 0.528703 8 1 0 2.506508 -1.183294 -0.825934 9 1 0 0.966312 -2.598247 0.479803 10 1 0 0.137231 -1.105477 1.195453 11 1 0 0.137103 1.105476 1.195534 12 1 0 0.965868 2.598392 0.479823 13 1 0 -1.604232 1.253663 -0.337735 14 1 0 -3.457917 1.257692 -0.393668 15 1 0 -1.604061 -1.253936 -0.337795 16 1 0 -3.457745 -1.258216 -0.393728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326054 0.000000 3 C 4.168290 3.659035 0.000000 4 C 4.498584 4.279587 1.335269 0.000000 5 H 5.387061 5.087387 2.115008 1.105323 0.000000 6 C 4.279622 4.498586 2.477959 1.449602 2.157071 7 C 3.659052 4.168272 3.005885 2.477959 3.404146 8 H 5.087457 5.387101 3.404146 2.157071 2.367007 9 H 4.087335 4.857694 4.101886 3.474280 4.287158 10 H 3.124760 3.563121 2.802092 2.792260 3.865084 11 H 3.563203 3.124809 1.098112 2.142829 3.115371 12 H 4.857683 4.087287 1.097710 2.130156 2.465612 13 H 2.130360 1.101463 2.674551 3.391154 4.139973 14 H 2.132044 1.099718 4.474658 5.231195 5.980277 15 H 1.101462 2.130359 3.832890 3.890400 4.803660 16 H 1.099718 2.132044 5.252177 5.568908 6.459037 6 7 8 9 10 6 C 0.000000 7 C 1.335269 0.000000 8 H 1.105323 2.115008 0.000000 9 H 2.130156 1.097710 2.465612 0.000000 10 H 2.142829 1.098112 3.115371 1.851457 0.000000 11 H 2.792261 2.802093 3.865085 3.862307 2.210953 12 H 3.474280 4.101886 4.287158 5.196638 3.862307 13 H 3.890378 3.832845 4.803673 4.702475 3.308912 14 H 5.568905 5.252156 6.459074 5.933382 4.586389 15 H 3.391207 2.674586 4.140053 3.013711 2.324863 16 H 5.231243 4.474694 5.980362 4.704362 3.933533 11 12 13 14 15 11 H 0.000000 12 H 1.851457 0.000000 13 H 2.324891 3.013653 0.000000 14 H 3.933561 4.704289 1.854534 0.000000 15 H 3.309013 4.702495 2.507599 3.122208 0.000000 16 H 4.586472 5.933369 3.122208 2.515908 1.854533 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): 4.3644970 1.6481994 1.2759546 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 129.6361820982 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) = 0.746354236734E-01 A.U. after 10 cycles Convg = 0.9480D-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 -0.000173655 -0.000836393 -0.000024696 2 6 -0.000173580 0.000836364 -0.000024614 3 6 0.000139758 -0.000042863 0.000030809 4 6 0.000028018 0.000036670 -0.000004290 5 1 -0.000028416 -0.000009386 0.000015905 6 6 0.000028086 -0.000036585 -0.000004263 7 6 0.000139756 0.000042823 0.000030814 8 1 -0.000028332 0.000009340 0.000015839 9 1 0.000009228 0.000002342 0.000004108 10 1 0.000040857 -0.000007955 -0.000017106 11 1 0.000040947 0.000007999 -0.000017187 12 1 0.000009223 -0.000002349 0.000004121 13 1 -0.001070200 -0.000474427 0.000007976 14 1 0.001054217 -0.000488372 -0.000012715 15 1 -0.001070159 0.000474166 0.000007997 16 1 0.001054252 0.000488627 -0.000012698 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070200 RMS 0.000380709 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 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 -2.532906 -0.663228 -0.365529 2 6 0 -2.532996 0.662829 -0.365498 3 6 0 0.913501 1.503016 0.528622 4 6 0 1.741245 0.724942 -0.172988 5 1 0 2.506213 1.183710 -0.825663 6 6 0 1.741379 -0.724659 -0.172983 7 6 0 0.913741 -1.502880 0.528590 8 1 0 2.506463 -1.183291 -0.825617 9 1 0 0.966088 -2.598251 0.479726 10 1 0 0.136819 -1.105484 1.195078 11 1 0 0.136687 1.105482 1.195154 12 1 0 0.965645 2.598396 0.479748 13 1 0 -1.605773 1.253666 -0.336154 14 1 0 -3.455561 1.257668 -0.395259 15 1 0 -1.605602 -1.253940 -0.336214 16 1 0 -3.455389 -1.258192 -0.395318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326057 0.000000 3 C 4.167714 3.658375 0.000000 4 C 4.498050 4.279026 1.335221 0.000000 5 H 5.386615 5.086915 2.114894 1.105273 0.000000 6 C 4.279060 4.498051 2.477936 1.449601 2.157043 7 C 3.658393 4.167696 3.005895 2.477936 3.404076 8 H 5.086981 5.386652 3.404076 2.157043 2.367001 9 H 4.086775 4.857225 4.101895 3.474265 4.287103 10 H 3.123862 3.562337 2.802083 2.792177 3.864949 11 H 3.562414 3.123906 1.098061 2.142716 3.115201 12 H 4.857215 4.086729 1.097710 2.130129 2.465519 13 H 2.129536 1.099860 2.675212 3.392448 4.141611 14 H 2.131201 1.098110 4.472411 5.228767 5.977748 15 H 1.099860 2.129536 3.833357 3.891530 4.805073 16 H 1.098110 2.131201 5.250251 5.566620 6.456685 6 7 8 9 10 6 C 0.000000 7 C 1.335221 0.000000 8 H 1.105273 2.114894 0.000000 9 H 2.130129 1.097710 2.465519 0.000000 10 H 2.142716 1.098061 3.115201 1.851424 0.000000 11 H 2.792177 2.802084 3.864950 3.862303 2.210966 12 H 3.474265 4.101895 4.287103 5.196647 3.862303 13 H 3.891507 3.833312 4.805083 4.702914 3.308609 14 H 5.566616 5.250231 6.456719 5.931669 4.584632 15 H 3.392501 2.675247 4.141689 3.014386 2.324419 16 H 5.228813 4.472446 5.977830 4.702225 3.931493 11 12 13 14 15 11 H 0.000000 12 H 1.851424 0.000000 13 H 2.324443 3.014330 0.000000 14 H 3.931517 4.702154 1.850736 0.000000 15 H 3.308706 4.702935 2.507607 3.119937 0.000000 16 H 4.584710 5.931657 3.119937 2.515859 1.850736 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): 4.3647685 1.6487654 1.2762683 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 129.6490180846 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) = 0.746277703954E-01 A.U. after 9 cycles Convg = 0.2271D-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 -0.000166540 0.000002774 -0.000027038 2 6 -0.000166502 -0.000002804 -0.000027003 3 6 0.000116398 -0.000000731 0.000049731 4 6 0.000054002 0.000000089 -0.000024042 5 1 -0.000000391 0.000000017 -0.000007621 6 6 0.000054031 -0.000000077 -0.000024014 7 6 0.000116394 0.000000749 0.000049725 8 1 -0.000000378 -0.000000017 -0.000007609 9 1 0.000009514 0.000000057 0.000003993 10 1 0.000014685 0.000000053 0.000009680 11 1 0.000014697 -0.000000050 0.000009692 12 1 0.000009506 -0.000000055 0.000003985 13 1 -0.000015179 0.000000968 0.000038406 14 1 -0.000012522 0.000001228 -0.000043141 15 1 -0.000015186 -0.000000976 0.000038400 16 1 -0.000012529 -0.000001224 -0.000043145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166540 RMS 0.000046630 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 = 0.0003244365 Magnitude of analytic gradient = 0.0003230604 Magnitude of difference = 0.0000071506 Angle between gradients (degrees)= 1.2419 Pt 86 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 -2.534582 -0.663228 -0.365469 2 6 0 -2.534672 0.662829 -0.365438 3 6 0 0.914391 1.503019 0.528593 4 6 0 1.742104 0.724941 -0.173041 5 1 0 2.507181 1.183708 -0.825579 6 6 0 1.742238 -0.724658 -0.173035 7 6 0 0.914631 -1.502883 0.528561 8 1 0 2.507433 -1.183289 -0.825531 9 1 0 0.967189 -2.598255 0.479914 10 1 0 0.137409 -1.105515 1.194697 11 1 0 0.137279 1.105513 1.194776 12 1 0 0.966744 2.598401 0.479934 13 1 0 -1.607682 1.253624 -0.342628 14 1 0 -3.456940 1.257711 -0.388496 15 1 0 -1.607512 -1.253899 -0.342688 16 1 0 -3.456769 -1.258235 -0.388555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326057 0.000000 3 C 4.169819 3.660772 0.000000 4 C 4.500454 4.281552 1.335217 0.000000 5 H 5.389086 5.089531 2.114881 1.105267 0.000000 6 C 4.281588 4.500456 2.477934 1.449600 2.157038 7 C 3.660790 4.169801 3.005902 2.477934 3.404068 8 H 5.089601 5.389124 3.404068 2.157038 2.366997 9 H 4.089181 4.859251 4.101903 3.474260 4.287089 10 H 3.125583 3.563857 2.802115 2.792190 3.864956 11 H 3.563937 3.125629 1.098050 2.142714 3.115186 12 H 4.859240 4.089133 1.097711 2.130120 2.465495 13 H 2.129317 1.099487 2.679939 3.395487 4.143697 14 H 2.131029 1.097723 4.473228 5.230710 5.980574 15 H 1.099486 2.129317 3.836629 3.894164 4.806850 16 H 1.097723 2.131029 5.250974 5.568458 6.459317 6 7 8 9 10 6 C 0.000000 7 C 1.335217 0.000000 8 H 1.105267 2.114881 0.000000 9 H 2.130120 1.097711 2.465495 0.000000 10 H 2.142714 1.098050 3.115186 1.851411 0.000000 11 H 2.792191 2.802115 3.864956 3.862341 2.211029 12 H 3.474260 4.101903 4.287090 5.196656 3.862341 13 H 3.894140 3.836582 4.806861 4.705689 3.312740 14 H 5.568453 5.250953 6.459352 5.932582 4.583741 15 H 3.395541 2.679976 4.143777 3.018783 2.330304 16 H 5.230758 4.473265 5.980658 4.703328 3.930410 11 12 13 14 15 11 H 0.000000 12 H 1.851411 0.000000 13 H 2.330329 3.018725 0.000000 14 H 3.930435 4.703255 1.849832 0.000000 15 H 3.312840 4.705711 2.507523 3.119402 0.000000 16 H 4.583822 5.932570 3.119402 2.515946 1.849831 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): 4.3647592 1.6468537 1.2751208 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 129.6326343208 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) = 0.746286504691E-01 A.U. after 9 cycles Convg = 0.7468D-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 -0.000144512 0.000197939 -0.000015579 2 6 -0.000144457 -0.000197965 -0.000015558 3 6 0.000096910 0.000003288 0.000033128 4 6 0.000058483 -0.000002882 -0.000018971 5 1 0.000004190 0.000001028 -0.000008497 6 6 0.000058516 0.000002898 -0.000018936 7 6 0.000096909 -0.000003275 0.000033125 8 1 0.000004203 -0.000001028 -0.000008490 9 1 0.000008774 -0.000000265 0.000002552 10 1 0.000009632 0.000001429 0.000011533 11 1 0.000009641 -0.000001427 0.000011538 12 1 0.000008770 0.000000267 0.000002550 13 1 0.000236463 0.000111027 0.000051934 14 1 -0.000269990 0.000116783 -0.000056120 15 1 0.000236461 -0.000110995 0.000051923 16 1 -0.000269994 -0.000116822 -0.000056133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269994 RMS 0.000099083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000006041 Magnitude of corrector gradient = 0.0002600544 Magnitude of analytic gradient = 0.0006864653 Magnitude of difference = 0.0006199988 Angle between gradients (degrees)= 64.3655 Pt 86 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 -2.532733 -0.663226 -0.365435 2 6 0 -2.532823 0.662827 -0.365404 3 6 0 0.913307 1.503021 0.528449 4 6 0 1.741267 0.724942 -0.172902 5 1 0 2.506426 1.183707 -0.825359 6 6 0 1.741401 -0.724659 -0.172897 7 6 0 0.913547 -1.502885 0.528417 8 1 0 2.506677 -1.183289 -0.825312 9 1 0 0.965892 -2.598256 0.479539 10 1 0 0.136462 -1.105490 1.194725 11 1 0 0.136331 1.105488 1.194801 12 1 0 0.965448 2.598401 0.479561 13 1 0 -1.605181 1.253693 -0.335554 14 1 0 -3.455830 1.257681 -0.395709 15 1 0 -1.605010 -1.253967 -0.335613 16 1 0 -3.455658 -1.258204 -0.395768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326054 0.000000 3 C 4.167355 3.657966 0.000000 4 C 4.497905 4.278874 1.335222 0.000000 5 H 5.386633 5.086935 2.114896 1.105276 0.000000 6 C 4.278909 4.497907 2.477939 1.449601 2.157043 7 C 3.657984 4.167337 3.005906 2.477939 3.404079 8 H 5.087003 5.386670 3.404079 2.157043 2.366996 9 H 4.086404 4.856913 4.101906 3.474267 4.287103 10 H 3.123186 3.561745 2.802096 2.792183 3.864957 11 H 3.561823 3.123231 1.098067 2.142720 3.115208 12 H 4.856902 4.086357 1.097710 2.130130 2.465520 13 H 2.129748 1.100243 2.674219 3.391864 4.141270 14 H 2.131410 1.098504 4.472541 5.229079 5.978175 15 H 1.100243 2.129748 3.832689 3.891031 4.804791 16 H 1.098504 2.131410 5.250372 5.566918 6.457084 6 7 8 9 10 6 C 0.000000 7 C 1.335222 0.000000 8 H 1.105276 2.114896 0.000000 9 H 2.130130 1.097710 2.465520 0.000000 10 H 2.142720 1.098067 3.115208 1.851430 0.000000 11 H 2.792183 2.802097 3.864958 3.862317 2.210978 12 H 3.474267 4.101906 4.287104 5.196658 3.862317 13 H 3.891008 3.832644 4.804801 4.702372 3.307690 14 H 5.566913 5.250352 6.457118 5.931773 4.584606 15 H 3.391918 2.674255 4.141348 3.013490 2.323080 16 H 5.229127 4.472577 5.978257 4.702340 3.931452 11 12 13 14 15 11 H 0.000000 12 H 1.851430 0.000000 13 H 2.323104 3.013434 0.000000 14 H 3.931476 4.702268 1.851631 0.000000 15 H 3.307788 4.702393 2.507660 3.120500 0.000000 16 H 4.584685 5.931761 3.120500 2.515885 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): 4.3650570 1.6489620 1.2763575 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 129.6496329391 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) = 0.746283724835E-01 A.U. after 9 cycles Convg = 0.6268D-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 -0.000176239 -0.000205143 -0.000030101 2 6 -0.000176208 0.000205111 -0.000030051 3 6 0.000118457 -0.000002582 0.000053838 4 6 0.000054197 0.000001180 -0.000025229 5 1 -0.000002117 -0.000000517 -0.000007039 6 6 0.000054232 -0.000001171 -0.000025189 7 6 0.000118453 0.000002604 0.000053828 8 1 -0.000002106 0.000000519 -0.000007022 9 1 0.000009174 0.000000272 0.000004135 10 1 0.000017458 -0.000000867 0.000008254 11 1 0.000017469 0.000000870 0.000008268 12 1 0.000009166 -0.000000271 0.000004126 13 1 -0.000267839 -0.000114940 0.000029371 14 1 0.000246884 -0.000121055 -0.000033280 15 1 -0.000267853 0.000114891 0.000029372 16 1 0.000246872 0.000121101 -0.000033279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267853 RMS 0.000103603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000010598 Magnitude of corrector gradient = 0.0003579646 Magnitude of analytic gradient = 0.0007177799 Magnitude of difference = 0.0006409909 Angle between gradients (degrees)= 63.1024 Pt 86 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 -2.533750 -0.663228 -0.365580 2 6 0 -2.533841 0.662829 -0.365548 3 6 0 0.914017 1.503019 0.528740 4 6 0 1.741594 0.724942 -0.173067 5 1 0 2.506480 1.183709 -0.825841 6 6 0 1.741728 -0.724659 -0.173061 7 6 0 0.914257 -1.502883 0.528708 8 1 0 2.506732 -1.183290 -0.825792 9 1 0 0.966704 -2.598255 0.479945 10 1 0 0.137311 -1.105504 1.195177 11 1 0 0.137181 1.105502 1.195255 12 1 0 0.966260 2.598400 0.479966 13 1 0 -1.606725 1.253643 -0.339823 14 1 0 -3.456256 1.257697 -0.391585 15 1 0 -1.606554 -1.253917 -0.339883 16 1 0 -3.456084 -1.258220 -0.391644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326057 0.000000 3 C 4.168876 3.659698 0.000000 4 C 4.499183 4.280216 1.335223 0.000000 5 H 5.387665 5.088027 2.114897 1.105274 0.000000 6 C 4.280252 4.499185 2.477938 1.449600 2.157043 7 C 3.659716 4.168858 3.005901 2.477938 3.404078 8 H 5.088096 5.387703 3.404079 2.157043 2.366998 9 H 4.088083 4.858327 4.101902 3.474264 4.287100 10 H 3.125082 3.563414 2.802106 2.792194 3.864966 11 H 3.563494 3.125128 1.098059 2.142725 3.115208 12 H 4.858316 4.088036 1.097711 2.130127 2.465514 13 H 2.129421 1.099667 2.677821 3.393902 4.142410 14 H 2.131113 1.097905 4.472858 5.229648 5.978985 15 H 1.099666 2.129421 3.835163 3.892789 4.805749 16 H 1.097905 2.131113 5.250650 5.567456 6.457841 6 7 8 9 10 6 C 0.000000 7 C 1.335223 0.000000 8 H 1.105274 2.114897 0.000000 9 H 2.130127 1.097711 2.465514 0.000000 10 H 2.142725 1.098059 3.115208 1.851419 0.000000 11 H 2.792194 2.802107 3.864967 3.862330 2.211007 12 H 3.474264 4.101902 4.287101 5.196654 3.862329 13 H 3.892766 3.835117 4.805760 4.704431 3.311112 14 H 5.567452 5.250630 6.457876 5.932158 4.584349 15 H 3.393956 2.677858 4.142489 3.016790 2.327982 16 H 5.229696 4.472895 5.979069 4.702810 3.931134 11 12 13 14 15 11 H 0.000000 12 H 1.851419 0.000000 13 H 2.328007 3.016733 0.000000 14 H 3.931159 4.702737 1.850259 0.000000 15 H 3.311211 4.704452 2.507560 3.119659 0.000000 16 H 4.584429 5.932146 3.119659 2.515917 1.850259 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): 4.3645218 1.6477929 1.2757044 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 129.6402167452 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) = 0.746280962325E-01 A.U. after 9 cycles Convg = 0.4535D-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 -0.000152359 0.000103908 -0.000019862 2 6 -0.000152307 -0.000103935 -0.000019835 3 6 0.000107248 -0.000002572 0.000038247 4 6 0.000054067 0.000001922 -0.000019347 5 1 -0.000000251 -0.000000283 -0.000005864 6 6 0.000054105 -0.000001903 -0.000019310 7 6 0.000107246 0.000002584 0.000038245 8 1 -0.000000236 0.000000280 -0.000005861 9 1 0.000009308 0.000000085 0.000003369 10 1 0.000014201 0.000000102 0.000008218 11 1 0.000014212 -0.000000098 0.000008218 12 1 0.000009306 -0.000000083 0.000003368 13 1 0.000116392 0.000057642 0.000046230 14 1 -0.000148658 0.000061871 -0.000051014 15 1 0.000116390 -0.000057633 0.000046221 16 1 -0.000148661 -0.000061887 -0.000051023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152359 RMS 0.000064100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000005710 Magnitude of corrector gradient = 0.0002886460 Magnitude of analytic gradient = 0.0004440991 Magnitude of difference = 0.0003261614 Angle between gradients (degrees)= 47.2099 Pt 86 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 -2.533182 -0.663227 -0.365411 2 6 0 -2.533273 0.662828 -0.365380 3 6 0 0.913553 1.503022 0.528446 4 6 0 1.741486 0.724942 -0.172929 5 1 0 2.506654 1.183706 -0.825367 6 6 0 1.741620 -0.724659 -0.172923 7 6 0 0.913793 -1.502886 0.528414 8 1 0 2.506906 -1.183288 -0.825320 9 1 0 0.966194 -2.598257 0.479595 10 1 0 0.136648 -1.105498 1.194646 11 1 0 0.136518 1.105496 1.194723 12 1 0 0.965750 2.598402 0.479616 13 1 0 -1.605871 1.253681 -0.337110 14 1 0 -3.456025 1.257682 -0.394061 15 1 0 -1.605701 -1.253954 -0.337169 16 1 0 -3.455853 -1.258206 -0.394120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326055 0.000000 3 C 4.167924 3.658614 0.000000 4 C 4.498538 4.279539 1.335218 0.000000 5 H 5.387270 5.087609 2.114887 1.105271 0.000000 6 C 4.279574 4.498540 2.477937 1.449601 2.157040 7 C 3.658632 4.167906 3.005908 2.477937 3.404073 8 H 5.087678 5.387308 3.404073 2.157040 2.366994 9 H 4.087054 4.857461 4.101907 3.474264 4.287096 10 H 3.123680 3.562181 2.802102 2.792181 3.864950 11 H 3.562260 3.123725 1.098059 2.142712 3.115193 12 H 4.857450 4.087007 1.097710 2.130125 2.465508 13 H 2.129610 1.099991 2.675604 3.392834 4.141999 14 H 2.131279 1.098247 4.472630 5.229419 5.978716 15 H 1.099990 2.129610 3.833646 3.891871 4.805413 16 H 1.098247 2.131279 5.250449 5.567237 6.457585 6 7 8 9 10 6 C 0.000000 7 C 1.335218 0.000000 8 H 1.105271 2.114887 0.000000 9 H 2.130125 1.097710 2.465508 0.000000 10 H 2.142712 1.098059 3.115193 1.851425 0.000000 11 H 2.792181 2.802103 3.864950 3.862326 2.210994 12 H 3.474265 4.101907 4.287096 5.196659 3.862325 13 H 3.891848 3.833601 4.805424 4.703185 3.308833 14 H 5.567233 5.250429 6.457620 5.931910 4.584311 15 H 3.392887 2.675640 4.142078 3.014779 2.324710 16 H 5.229467 4.472666 5.978799 4.702512 3.931102 11 12 13 14 15 11 H 0.000000 12 H 1.851424 0.000000 13 H 2.324735 3.014723 0.000000 14 H 3.931127 4.702439 1.851034 0.000000 15 H 3.308931 4.703206 2.507635 3.120137 0.000000 16 H 4.584391 5.931898 3.120137 2.515888 1.851034 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): 4.3650458 1.6484594 1.2760571 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 129.6460119957 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) = 0.746279683281E-01 A.U. after 8 cycles Convg = 0.9607D-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 -0.000169006 -0.000071535 -0.000026865 2 6 -0.000168965 0.000071504 -0.000026822 3 6 0.000113356 0.000001027 0.000050421 4 6 0.000056311 -0.000001657 -0.000025151 5 1 0.000000772 0.000000374 -0.000008542 6 6 0.000056350 0.000001667 -0.000025106 7 6 0.000113351 -0.000001006 0.000050409 8 1 0.000000783 -0.000000371 -0.000008523 9 1 0.000008795 -0.000000002 0.000003584 10 1 0.000013595 0.000000220 0.000010419 11 1 0.000013605 -0.000000219 0.000010438 12 1 0.000008787 0.000000003 0.000003574 13 1 -0.000100474 -0.000039922 0.000036802 14 1 0.000076616 -0.000042390 -0.000040716 15 1 -0.000100483 0.000039897 0.000036798 16 1 0.000076607 0.000042410 -0.000040719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169006 RMS 0.000056427 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001913 Magnitude of corrector gradient = 0.0003349192 Magnitude of analytic gradient = 0.0003909378 Magnitude of difference = 0.0002242151 Angle between gradients (degrees)= 34.9147 Pt 86 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: 2 CHANGE IN THE REACTION COORDINATE = 0.24796 NET REACTION COORDINATE UP TO THIS POINT = 15.21107 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 6 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001207 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 -0.03703 -15.21107 2 -0.03699 -14.96310 3 -0.03695 -14.71446 4 -0.03690 -14.46512 5 -0.03684 -14.21606 6 -0.03678 -13.96669 7 -0.03671 -13.71738 8 -0.03663 -13.46798 9 -0.03656 -13.21858 10 -0.03648 -12.96917 11 -0.03639 -12.71976 12 -0.03630 -12.47034 13 -0.03620 -12.22092 14 -0.03610 -11.97149 15 -0.03600 -11.72206 16 -0.03589 -11.47263 17 -0.03577 -11.22321 18 -0.03565 -10.97379 19 -0.03552 -10.72439 20 -0.03539 -10.47500 21 -0.03525 -10.22561 22 -0.03510 -9.97621 23 -0.03494 -9.72679 24 -0.03478 -9.47736 25 -0.03461 -9.22792 26 -0.03444 -8.97849 27 -0.03427 -8.72905 28 -0.03409 -8.47963 29 -0.03391 -8.23021 30 -0.03372 -7.98078 31 -0.03353 -7.73136 32 -0.03333 -7.48193 33 -0.03312 -7.23249 34 -0.03291 -6.98306 35 -0.03269 -6.73362 36 -0.03245 -6.48418 37 -0.03221 -6.23474 38 -0.03195 -5.98531 39 -0.03168 -5.73588 40 -0.03139 -5.48645 41 -0.03108 -5.23703 42 -0.03075 -4.98763 43 -0.03038 -4.73823 44 -0.02999 -4.48886 45 -0.02954 -4.23951 46 -0.02904 -3.99017 47 -0.02845 -3.74083 48 -0.02777 -3.49147 49 -0.02696 -3.24210 50 -0.02600 -2.99269 51 -0.02485 -2.74327 52 -0.02348 -2.49383 53 -0.02186 -2.24439 54 -0.01997 -1.99495 55 -0.01777 -1.74553 56 -0.01527 -1.49613 57 -0.01247 -1.24676 58 -0.00942 -0.99742 59 -0.00627 -0.74809 60 -0.00328 -0.49875 61 -0.00095 -0.24942 62 0.00000 0.00000 63 -0.00116 0.24948 64 -0.00471 0.49889 65 -0.01037 0.74830 66 -0.01757 0.99771 67 -0.02586 1.24712 68 -0.03492 1.49653 69 -0.04451 1.74594 70 -0.05447 1.99537 71 -0.06461 2.24481 72 -0.07474 2.49425 73 -0.08461 2.74369 74 -0.09392 2.99314 75 -0.10232 3.24258 76 -0.10940 3.49198 77 -0.11475 3.74124 78 -0.11805 3.98932 79 -0.11953 4.22794 80 -0.12039 4.47477 81 -0.12107 4.72414 82 -0.12159 4.97361 83 -0.12199 5.22307 84 -0.12228 5.47254 85 -0.12248 5.72201 86 -0.12260 5.97149 87 -0.12265 6.22101 -------------------------------------------------------------------------- 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 -2.533182 -0.663227 -0.365411 2 6 0 -2.533273 0.662828 -0.365380 3 6 0 0.913553 1.503022 0.528446 4 6 0 1.741486 0.724942 -0.172929 5 1 0 2.506654 1.183706 -0.825367 6 6 0 1.741620 -0.724659 -0.172923 7 6 0 0.913793 -1.502886 0.528414 8 1 0 2.506906 -1.183288 -0.825320 9 1 0 0.966194 -2.598257 0.479595 10 1 0 0.136648 -1.105498 1.194646 11 1 0 0.136518 1.105496 1.194723 12 1 0 0.965750 2.598402 0.479616 13 1 0 -1.605871 1.253681 -0.337110 14 1 0 -3.456025 1.257682 -0.394061 15 1 0 -1.605701 -1.253954 -0.337169 16 1 0 -3.455853 -1.258206 -0.394120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326055 0.000000 3 C 4.167924 3.658614 0.000000 4 C 4.498538 4.279539 1.335218 0.000000 5 H 5.387270 5.087609 2.114887 1.105271 0.000000 6 C 4.279574 4.498540 2.477937 1.449601 2.157040 7 C 3.658632 4.167906 3.005908 2.477937 3.404073 8 H 5.087678 5.387308 3.404073 2.157040 2.366994 9 H 4.087054 4.857461 4.101907 3.474264 4.287096 10 H 3.123680 3.562181 2.802102 2.792181 3.864950 11 H 3.562260 3.123725 1.098059 2.142712 3.115193 12 H 4.857450 4.087007 1.097710 2.130125 2.465508 13 H 2.129610 1.099991 2.675604 3.392834 4.141999 14 H 2.131279 1.098247 4.472630 5.229419 5.978716 15 H 1.099990 2.129610 3.833646 3.891871 4.805413 16 H 1.098247 2.131279 5.250449 5.567237 6.457585 6 7 8 9 10 6 C 0.000000 7 C 1.335218 0.000000 8 H 1.105271 2.114887 0.000000 9 H 2.130125 1.097710 2.465508 0.000000 10 H 2.142712 1.098059 3.115193 1.851425 0.000000 11 H 2.792181 2.802103 3.864950 3.862326 2.210994 12 H 3.474265 4.101907 4.287096 5.196659 3.862325 13 H 3.891848 3.833601 4.805424 4.703185 3.308833 14 H 5.567233 5.250429 6.457620 5.931910 4.584311 15 H 3.392887 2.675640 4.142078 3.014779 2.324710 16 H 5.229467 4.472666 5.978799 4.702512 3.931102 11 12 13 14 15 11 H 0.000000 12 H 1.851424 0.000000 13 H 2.324735 3.014723 0.000000 14 H 3.931127 4.702439 1.851034 0.000000 15 H 3.308931 4.703206 2.507635 3.120137 0.000000 16 H 4.584391 5.931898 3.120137 2.515888 1.851034 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): 4.3650458 1.6484594 1.2760571 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.32930 -1.21612 -1.12679 -0.88987 -0.80269 Alpha occ. eigenvalues -- -0.70178 -0.62133 -0.58093 -0.55062 -0.52238 Alpha occ. eigenvalues -- -0.51508 -0.45111 -0.44236 -0.43835 -0.43117 Alpha occ. eigenvalues -- -0.38597 -0.34458 Alpha virt. eigenvalues -- 0.01557 0.05449 0.08364 0.14373 0.14418 Alpha virt. eigenvalues -- 0.14964 0.15622 0.16359 0.16811 0.18596 Alpha virt. eigenvalues -- 0.18771 0.18918 0.20632 0.20691 0.20958 Alpha virt. eigenvalues -- 0.21475 0.21862 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221244 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.221244 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.211707 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.135204 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.879816 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.135204 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.211707 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.879816 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.886962 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.885686 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.885687 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.886962 13 H 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 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.887267 0.000000 0.000000 0.000000 14 H 0.000000 0.892113 0.000000 0.000000 15 H 0.000000 0.000000 0.887268 0.000000 16 H 0.000000 0.000000 0.000000 0.892113 Mulliken atomic charges: 1 1 C -0.221244 2 C -0.221244 3 C -0.211707 4 C -0.135204 5 H 0.120184 6 C -0.135204 7 C -0.211707 8 H 0.120184 9 H 0.113038 10 H 0.114314 11 H 0.114313 12 H 0.113038 13 H 0.112733 14 H 0.107887 15 H 0.112732 16 H 0.107887 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000625 2 C -0.000624 3 C 0.015645 4 C -0.015020 6 C -0.015020 7 C 0.015645 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.221244 2 C -0.221244 3 C -0.211707 4 C -0.135204 5 H 0.120184 6 C -0.135204 7 C -0.211707 8 H 0.120184 9 H 0.113038 10 H 0.114314 11 H 0.114313 12 H 0.113038 13 H 0.112733 14 H 0.107887 15 H 0.112732 16 H 0.107887 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000625 2 C -0.000624 3 C 0.015645 4 C -0.015020 5 H 0.000000 6 C -0.015020 7 C 0.015645 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0273 Y= 0.0000 Z= 0.0255 Tot= 0.0373 N-N= 1.296460119957D+02 E-N=-2.153087139774D+02 KE=-2.113320328782D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 31.420 -0.002 56.846 -13.895 -0.001 19.548 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000169006 -0.000071535 -0.000026865 2 6 -0.000168965 0.000071504 -0.000026822 3 6 0.000113356 0.000001027 0.000050421 4 6 0.000056311 -0.000001657 -0.000025151 5 1 0.000000772 0.000000374 -0.000008542 6 6 0.000056350 0.000001667 -0.000025106 7 6 0.000113351 -0.000001006 0.000050409 8 1 0.000000783 -0.000000371 -0.000008523 9 1 0.000008795 -0.000000002 0.000003584 10 1 0.000013595 0.000000220 0.000010419 11 1 0.000013605 -0.000000219 0.000010438 12 1 0.000008787 0.000000003 0.000003574 13 1 -0.000100474 -0.000039922 0.000036802 14 1 0.000076616 -0.000042390 -0.000040716 15 1 -0.000100483 0.000039897 0.000036798 16 1 0.000076607 0.000042410 -0.000040719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169006 RMS 0.000056427 This type of calculation cannot be archived. REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 3 minutes 32.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 07 18:42:10 2013.