Entering Link 1 = C:\G09W\l1.exe PID= 1792. 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-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\Diels Alder\diels alder 1\DIELS ALDER 1 IRC.chk ---------------------------------------------------- # irc=(maxpoints=100,calcall) ram1 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=2,116=1/1,2,3; 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=2,116=1,135=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; ----------------- diels alder 1 IRC ----------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.25395 0.70054 -0.28667 C -0.38153 1.41468 0.51236 C -0.3858 -1.41375 0.5122 C -1.25623 -0.69696 -0.28661 H -1.84104 1.22533 -1.05738 H -1.84543 -1.21997 -1.05692 H -0.2761 -2.4979 0.37027 H -0.26832 2.49847 0.37043 C 1.45507 -0.69344 -0.25213 H 1.99908 -1.2441 0.52975 H 1.2989 -1.24331 -1.1915 C 1.45688 0.68946 -0.25209 H 1.30244 1.2396 -1.1916 H -0.08796 1.0472 1.50758 H -0.09073 -1.04717 1.50731 H 2.00257 1.23863 0.52967 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 -1.253954 0.700537 -0.286665 2 6 0 -0.381532 1.414683 0.512359 3 6 0 -0.385804 -1.413747 0.512203 4 6 0 -1.256226 -0.696958 -0.286612 5 1 0 -1.841040 1.225330 -1.057383 6 1 0 -1.845430 -1.219967 -1.056915 7 1 0 -0.276097 -2.497898 0.370267 8 1 0 -0.268319 2.498468 0.370430 9 6 0 1.455070 -0.693437 -0.252128 10 1 0 1.999084 -1.244099 0.529745 11 1 0 1.298904 -1.243310 -1.191500 12 6 0 1.456875 0.689456 -0.252090 13 1 0 1.302436 1.239604 -1.191604 14 1 0 -0.087956 1.047202 1.507579 15 1 0 -0.090734 -1.047168 1.507309 16 1 0 2.002572 1.238631 0.529665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381870 0.000000 3 C 2.421171 2.828433 0.000000 4 C 1.397497 2.421254 1.381856 0.000000 5 H 1.101855 2.151769 3.397946 2.152042 0.000000 6 H 2.152084 3.398088 2.151788 1.101847 2.445301 7 H 3.408482 3.916580 1.098893 2.153028 4.283650 8 H 2.153092 1.098886 3.916545 3.408579 2.476486 9 C 3.046829 2.898572 2.119402 2.711518 3.898005 10 H 3.876905 3.568859 2.390979 3.400418 4.833592 11 H 3.333819 3.576580 2.402060 2.765142 3.996426 12 C 2.711072 2.118980 2.898805 3.047007 3.436845 13 H 2.764894 2.402060 3.576784 3.334072 3.146373 14 H 2.167727 1.100769 2.671284 2.761534 3.111923 15 H 2.761503 2.671179 1.100764 2.167757 3.847787 16 H 3.400133 2.390658 3.569279 3.877187 4.158395 6 7 8 9 10 6 H 0.000000 7 H 2.476441 0.000000 8 H 4.283848 4.996372 0.000000 9 C 3.437763 2.576896 3.680476 0.000000 10 H 4.159130 2.602671 4.378733 1.100230 0.000000 11 H 3.147300 2.548281 4.347035 1.099622 1.858208 12 C 3.898571 3.680998 2.576111 1.382894 2.154969 13 H 3.997085 4.347428 2.547933 2.154660 3.101152 14 H 3.847779 3.727816 1.852515 2.916731 3.249916 15 H 3.111923 1.852523 3.727676 2.368598 2.315546 16 H 4.834156 4.379428 2.601825 2.154958 2.482732 11 12 13 14 15 11 H 0.000000 12 C 2.154769 0.000000 13 H 2.482917 1.099637 0.000000 14 H 3.801954 2.368738 3.042334 0.000000 15 H 3.041897 2.916580 3.801892 2.094372 0.000000 16 H 3.101224 1.100236 1.858214 2.315873 3.250015 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): 4.3765657 3.8583840 2.4541935 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 142.2002921185 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) = 0.111654672668 A.U. after 14 cycles Convg = 0.7119D-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=7.60D-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=1.30D-06 LinEq1: Iter= 8 NonCon= 15 RMS=3.73D-08 Max=3.40D-07 LinEq1: Iter= 9 NonCon= 0 RMS=6.89D-09 Max=5.58D-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 -1.17080 -1.10551 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45568 -0.43861 -0.42475 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165153 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169092 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169181 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165117 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878540 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878529 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897616 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897609 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212151 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895388 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.891978 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212109 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 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.892006 0.000000 0.000000 0.000000 14 H 0.000000 0.890080 0.000000 0.000000 15 H 0.000000 0.000000 0.890070 0.000000 16 H 0.000000 0.000000 0.000000 0.895381 Mulliken atomic charges: 1 1 C -0.165153 2 C -0.169092 3 C -0.169181 4 C -0.165117 5 H 0.121460 6 H 0.121471 7 H 0.102384 8 H 0.102391 9 C -0.212151 10 H 0.104612 11 H 0.108022 12 C -0.212109 13 H 0.107994 14 H 0.109920 15 H 0.109930 16 H 0.104619 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043693 2 C 0.043219 3 C 0.043133 4 C -0.043646 9 C 0.000482 12 C 0.000504 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.169039 2 C -0.032752 3 C -0.032873 4 C -0.168836 5 H 0.101526 6 H 0.101546 7 H 0.067319 8 H 0.067345 9 C -0.129098 10 H 0.064608 11 H 0.052458 12 C -0.129045 13 H 0.052412 14 H 0.044888 15 H 0.044882 16 H 0.064620 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067513 2 C 0.079482 3 C 0.079328 4 C -0.067290 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.012032 10 H 0.000000 11 H 0.000000 12 C -0.012013 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= -0.0005 Z= 0.1267 Tot= 0.5604 N-N= 1.422002921185D+02 E-N=-2.403682436253D+02 KE=-2.140089319635D+01 Exact polarizability: 66.767 0.014 74.360 8.392 -0.014 41.024 Approx polarizability: 55.352 0.011 63.268 7.300 -0.012 28.361 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026747 -0.000023104 -0.000018105 2 6 0.000014680 -0.000004903 -0.000008034 3 6 0.000002369 -0.000014380 0.000008291 4 6 -0.000004705 0.000042917 0.000000738 5 1 0.000002994 0.000003964 0.000013876 6 1 0.000017648 -0.000002036 -0.000000357 7 1 0.000009137 0.000007999 -0.000002854 8 1 -0.000008423 0.000000458 -0.000001964 9 6 -0.000023411 -0.000054653 0.000025661 10 1 -0.000002449 0.000000267 -0.000008145 11 1 0.000007541 0.000004568 -0.000010201 12 6 0.000014256 0.000035450 -0.000000160 13 1 -0.000001621 0.000004939 -0.000002712 14 1 0.000001314 0.000005245 0.000005170 15 1 -0.000000969 -0.000005092 0.000004502 16 1 -0.000001616 -0.000001638 -0.000005707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054653 RMS 0.000015051 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 -1.225743 0.705445 -0.280668 2 6 0 -0.371486 1.419275 0.520489 3 6 0 -0.375761 -1.418367 0.520325 4 6 0 -1.228033 -0.701948 -0.280615 5 1 0 -1.808393 1.222602 -1.060233 6 1 0 -1.812797 -1.217338 -1.059755 7 1 0 -0.253633 -2.500668 0.376753 8 1 0 -0.245824 2.501164 0.376906 9 6 0 1.496951 -0.686604 -0.254469 10 1 0 2.014279 -1.247445 0.538387 11 1 0 1.313712 -1.246537 -1.183121 12 6 0 1.498743 0.682500 -0.254438 13 1 0 1.317258 1.242785 -1.183236 14 1 0 -0.047399 1.042995 1.503022 15 1 0 -0.050147 -1.043080 1.502730 16 1 0 2.017766 1.241937 0.538310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371554 0.000000 3 C 2.423764 2.837645 0.000000 4 C 1.407395 2.423846 1.371542 0.000000 5 H 1.102113 2.145241 3.394895 2.156041 0.000000 6 H 2.156085 3.395037 2.145260 1.102104 2.439944 7 H 3.414141 3.924347 1.098592 2.148716 4.283100 8 H 2.148779 1.098585 3.924305 3.414234 2.478247 9 C 3.058030 2.919990 2.154723 2.725153 3.901233 10 H 3.870707 3.578211 2.396212 3.388351 4.823851 11 H 3.327685 3.584513 2.405322 2.751648 3.982372 12 C 2.724709 2.154323 2.920217 3.058217 3.446471 13 H 2.751403 2.405345 3.584713 3.327946 3.128135 14 H 2.164251 1.100904 2.670546 2.760450 3.115065 15 H 2.760411 2.670440 1.100901 2.164279 3.846234 16 H 3.388052 2.395891 3.578618 3.870987 4.146710 6 7 8 9 10 6 H 0.000000 7 H 2.478202 0.000000 8 H 4.283299 5.001838 0.000000 9 C 3.447404 2.598810 3.687514 0.000000 10 H 4.147466 2.596174 4.380206 1.100360 0.000000 11 H 3.129078 2.542169 4.348689 1.099771 1.858597 12 C 3.901822 3.688060 2.598008 1.369106 2.149194 13 H 3.983051 4.349104 2.541807 2.148823 3.106617 14 H 3.846240 3.724052 1.853041 2.909520 3.229111 15 H 3.115065 1.853050 3.723900 2.368192 2.287701 16 H 4.824422 4.380918 2.595292 2.149189 2.489384 11 12 13 14 15 11 H 0.000000 12 C 2.148924 0.000000 13 H 2.489325 1.099783 0.000000 14 H 3.782849 2.368370 3.019634 0.000000 15 H 3.019156 2.909351 3.782775 2.086077 0.000000 16 H 3.106689 1.100364 1.858610 2.288046 3.229190 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): 4.3624733 3.8230159 2.4375968 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 142.0967343606 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) = 0.110706410089 A.U. after 13 cycles Convg = 0.5507D-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=7.91D-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=3.15D-08 Max=2.74D-07 LinEq1: Iter= 9 NonCon= 0 RMS=6.22D-09 Max=4.95D-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 0.000539814 0.002682324 0.000874076 2 6 -0.010452734 0.003575215 0.003646916 3 6 -0.010467395 -0.003562675 0.003658095 4 6 0.000550475 -0.002664231 0.000892960 5 1 0.000323476 -0.000174311 -0.000299616 6 1 0.000337140 0.000175075 -0.000313288 7 1 -0.000339575 -0.000164383 0.000212330 8 1 -0.000355313 0.000173160 0.000212616 9 6 0.010490510 0.002820021 -0.004171593 10 1 -0.000644867 -0.000030179 0.000055032 11 1 -0.000543829 -0.000016011 0.000412734 12 6 0.010524936 -0.002870075 -0.004201807 13 1 -0.000552844 0.000027078 0.000419625 14 1 0.000618130 -0.000074679 -0.000726672 15 1 0.000616962 0.000072895 -0.000728842 16 1 -0.000644885 0.000030774 0.000057433 ------------------------------------------------------------------- Cartesian Forces: Max 0.010524936 RMS 0.003427770 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 0.24940 # 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 -1.224709 0.709780 -0.279074 2 6 0 -0.387907 1.424740 0.525541 3 6 0 -0.392188 -1.423788 0.525399 4 6 0 -1.226969 -0.706265 -0.279021 5 1 0 -1.803373 1.219984 -1.066305 6 1 0 -1.807494 -1.214695 -1.066033 7 1 0 -0.260740 -2.504525 0.380775 8 1 0 -0.253148 2.505078 0.380972 9 6 0 1.513051 -0.681341 -0.260861 10 1 0 2.005186 -1.250183 0.541855 11 1 0 1.303686 -1.248993 -1.178968 12 6 0 1.514895 0.677165 -0.260859 13 1 0 1.307161 1.245356 -1.179015 14 1 0 -0.035111 1.040238 1.494495 15 1 0 -0.037928 -1.040372 1.494243 16 1 0 2.008703 1.244653 0.541798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363382 0.000000 3 C 2.427423 2.848531 0.000000 4 C 1.416047 2.427453 1.363374 0.000000 5 H 1.102222 2.139963 3.393302 2.159281 0.000000 6 H 2.159293 3.393368 2.139968 1.102224 2.434683 7 H 3.419999 3.933986 1.098265 2.145383 4.283191 8 H 2.145387 1.098267 3.933978 3.420036 2.479773 9 C 3.070974 2.944086 2.190746 2.740193 3.906718 10 H 3.866213 3.589202 2.403708 3.378833 4.815914 11 H 3.322557 3.593839 2.410686 2.740196 3.970184 12 C 2.739859 2.190422 2.944346 3.071161 3.457499 13 H 2.739909 2.410589 3.594043 3.322744 3.112679 14 H 2.160994 1.100536 2.671718 2.759739 3.117171 15 H 2.759735 2.671637 1.100531 2.160998 3.844790 16 H 3.378590 2.403421 3.589586 3.866445 4.137454 6 7 8 9 10 6 H 0.000000 7 H 2.479791 0.000000 8 H 4.283284 5.009609 0.000000 9 C 3.458148 2.623362 3.699280 0.000000 10 H 4.138006 2.594945 4.384967 1.100060 0.000000 11 H 3.113418 2.540982 4.353182 1.099537 1.858315 12 C 3.907135 3.699692 2.622821 1.358506 2.144622 13 H 3.970603 4.353488 2.540673 2.144191 3.110682 14 H 3.844784 3.722448 1.852898 2.905497 3.211909 15 H 3.117173 1.852890 3.722352 2.369564 2.263930 16 H 4.816313 4.385502 2.594322 2.144617 2.494838 11 12 13 14 15 11 H 0.000000 12 C 2.144205 0.000000 13 H 2.494351 1.099547 0.000000 14 H 3.765682 2.369728 2.998570 0.000000 15 H 2.998251 2.905439 3.765650 2.080611 0.000000 16 H 3.110683 1.100067 1.858321 2.264198 3.212038 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): 4.3436685 3.7829640 2.4181262 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 141.9504495972 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) = 0.108377991064 A.U. after 13 cycles Convg = 0.2858D-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=2.72D-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=1.13D-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=2.52D-08 Max=1.82D-07 LinEq1: Iter= 9 NonCon= 0 RMS=4.64D-09 Max=3.54D-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 0.000564971 0.003601097 0.001181344 2 6 -0.016270610 0.005918114 0.005806835 3 6 -0.016273109 -0.005866834 0.005806542 4 6 0.000571394 -0.003599915 0.001171667 5 1 0.000425088 -0.000256185 -0.000491714 6 1 0.000432208 0.000255923 -0.000494801 7 1 -0.000742365 -0.000368352 0.000418206 8 1 -0.000743668 0.000371964 0.000419062 9 6 0.016602534 0.003961336 -0.006603152 10 1 -0.000737225 -0.000119092 0.000126816 11 1 -0.000729688 -0.000094303 0.000479423 12 6 0.016615122 -0.004015807 -0.006613329 13 1 -0.000728096 0.000095012 0.000481545 14 1 0.000875761 -0.000107263 -0.000908907 15 1 0.000873927 0.000104463 -0.000906273 16 1 -0.000736244 0.000119844 0.000126736 ------------------------------------------------------------------- Cartesian Forces: Max 0.016615122 RMS 0.005352634 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 = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 0.49873 # 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 -1.224164 0.713368 -0.277878 2 6 0 -0.404210 1.430701 0.531133 3 6 0 -0.408495 -1.429698 0.530990 4 6 0 -1.226419 -0.709852 -0.277834 5 1 0 -1.798922 1.217217 -1.072230 6 1 0 -1.802986 -1.211938 -1.071992 7 1 0 -0.270919 -2.509377 0.386203 8 1 0 -0.263330 2.509966 0.386405 9 6 0 1.529651 -0.677247 -0.267428 10 1 0 1.998526 -1.252546 0.544221 11 1 0 1.295600 -1.251165 -1.175371 12 6 0 1.531503 0.673017 -0.267434 13 1 0 1.299094 1.247546 -1.175417 14 1 0 -0.024756 1.038575 1.486505 15 1 0 -0.027591 -1.038746 1.486264 16 1 0 2.002057 1.247024 0.544166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356978 0.000000 3 C 2.431525 2.860402 0.000000 4 C 1.423223 2.431548 1.356973 0.000000 5 H 1.102364 2.135783 3.392604 2.161579 0.000000 6 H 2.161587 3.392658 2.135785 1.102364 2.429159 7 H 3.425750 3.944995 1.097997 2.142946 4.283611 8 H 2.142950 1.098000 3.944987 3.425782 2.481301 9 C 3.085031 2.970011 2.227120 2.756283 3.913579 10 H 3.863470 3.601823 2.413568 3.372027 4.809705 11 H 3.318748 3.604707 2.418156 2.731148 3.959749 12 C 2.755982 2.226832 2.970266 3.085219 3.469234 13 H 2.730888 2.418078 3.604902 3.318928 3.099882 14 H 2.158098 1.100220 2.674441 2.759327 3.118766 15 H 2.759327 2.674376 1.100218 2.158102 3.843550 16 H 3.371802 2.413303 3.602190 3.863692 4.130505 6 7 8 9 10 6 H 0.000000 7 H 2.481312 0.000000 8 H 4.283694 5.019348 0.000000 9 C 3.469825 2.650657 3.714916 0.000000 10 H 4.131016 2.599033 4.392880 1.099813 0.000000 11 H 3.100558 2.544718 4.360677 1.099328 1.857715 12 C 3.913973 3.715319 2.650154 1.350265 2.141188 13 H 3.960134 4.360971 2.544437 2.140661 3.113972 14 H 3.843543 3.722798 1.852600 2.904567 3.198563 15 H 3.118766 1.852593 3.722716 2.372998 2.244618 16 H 4.810075 4.393395 2.598440 2.141185 2.499573 11 12 13 14 15 11 H 0.000000 12 C 2.140671 0.000000 13 H 2.498713 1.099332 0.000000 14 H 3.751244 2.373158 2.980281 0.000000 15 H 2.979976 2.904542 3.751236 2.077322 0.000000 16 H 3.113974 1.099818 1.857720 2.244867 3.198713 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): 4.3219590 3.7393881 2.3967326 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 141.7687125756 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) = 0.105392823595 A.U. after 12 cycles Convg = 0.7488D-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=5.57D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.17D-06 Max=9.02D-06 LinEq1: Iter= 7 NonCon= 37 RMS=1.45D-07 Max=7.39D-07 LinEq1: Iter= 8 NonCon= 3 RMS=2.14D-08 Max=1.48D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.09D-09 Max=2.30D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 55.87 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 0.000156673 0.003359148 0.000970641 2 6 -0.018313538 0.007147745 0.006977146 3 6 -0.018318290 -0.007089054 0.006975221 4 6 0.000162173 -0.003357131 0.000961222 5 1 0.000403725 -0.000284418 -0.000530634 6 1 0.000408809 0.000283485 -0.000533672 7 1 -0.001160689 -0.000525310 0.000611669 8 1 -0.001160652 0.000529083 0.000611987 9 6 0.019242353 0.003364251 -0.007613922 10 1 -0.000529388 -0.000133607 0.000060531 11 1 -0.000606511 -0.000101412 0.000420662 12 6 0.019254350 -0.003427194 -0.007622220 13 1 -0.000605054 0.000102910 0.000420505 14 1 0.000798029 -0.000018885 -0.000885436 15 1 0.000796507 0.000016199 -0.000884294 16 1 -0.000528498 0.000134189 0.000060594 ------------------------------------------------------------------- Cartesian Forces: Max 0.019254350 RMS 0.006096163 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 = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 0.74805 # 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 -1.224090 0.716235 -0.277041 2 6 0 -0.420314 1.437030 0.537132 3 6 0 -0.424603 -1.435975 0.536988 4 6 0 -1.226342 -0.712718 -0.277006 5 1 0 -1.795265 1.214439 -1.077735 6 1 0 -1.799282 -1.209169 -1.077527 7 1 0 -0.284713 -2.515269 0.393186 8 1 0 -0.277120 2.515901 0.393390 9 6 0 1.546611 -0.674289 -0.274099 10 1 0 1.995005 -1.254560 0.545217 11 1 0 1.290121 -1.252961 -1.172671 12 6 0 1.548472 0.670004 -0.274111 13 1 0 1.293633 1.249355 -1.172719 14 1 0 -0.016775 1.038307 1.479481 15 1 0 -0.019624 -1.038505 1.479247 16 1 0 1.998547 1.249041 0.545162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352213 0.000000 3 C 2.435946 2.873009 0.000000 4 C 1.428955 2.435964 1.352210 0.000000 5 H 1.102523 2.132565 3.392748 2.163047 0.000000 6 H 2.163054 3.392794 2.132567 1.102523 2.423611 7 H 3.431363 3.957244 1.097781 2.141264 4.284401 8 H 2.141268 1.097783 3.957233 3.431389 2.482494 9 C 3.100057 2.997426 2.263561 2.773221 3.921895 10 H 3.862994 3.616420 2.426414 3.368490 4.805838 11 H 3.316798 3.617329 2.428314 2.725191 3.951795 12 C 2.772950 2.263308 2.997675 3.100246 3.481781 13 H 2.724956 2.428256 3.617517 3.316973 3.090555 14 H 2.155623 1.099930 2.678934 2.759418 3.119840 15 H 2.759420 2.678882 1.099928 2.155627 3.842761 16 H 3.368277 2.426168 3.616771 3.863207 4.126500 6 7 8 9 10 6 H 0.000000 7 H 2.482501 0.000000 8 H 4.284474 5.031175 0.000000 9 C 3.482326 2.681086 3.734816 0.000000 10 H 4.126981 2.609524 4.404768 1.099569 0.000000 11 H 3.091178 2.554492 4.371855 1.099127 1.856881 12 C 3.922273 3.735213 2.680612 1.344295 2.138841 13 H 3.952155 4.372142 2.554232 2.138206 3.116540 14 H 3.842755 3.725550 1.852204 2.907268 3.190196 15 H 3.119839 1.852197 3.725478 2.379068 2.231104 16 H 4.806185 4.405269 2.608952 2.138839 2.503603 11 12 13 14 15 11 H 0.000000 12 C 2.138212 0.000000 13 H 2.502319 1.099130 0.000000 14 H 3.740562 2.379230 2.965785 0.000000 15 H 2.965484 2.907265 3.740571 2.076813 0.000000 16 H 3.116542 1.099573 1.856885 2.231341 3.190359 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): 4.2977802 3.6926150 2.3736159 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 141.5510287534 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) = 0.102239865109 A.U. after 12 cycles Convg = 0.3525D-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=7.13D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.01D-04 Max=6.29D-04 LinEq1: Iter= 5 NonCon= 51 RMS=8.57D-06 Max=4.58D-05 LinEq1: Iter= 6 NonCon= 51 RMS=9.56D-07 Max=4.80D-06 LinEq1: Iter= 7 NonCon= 27 RMS=1.09D-07 Max=8.36D-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 -0.000279671 0.002664812 0.000664130 2 6 -0.018077756 0.007401805 0.007239211 3 6 -0.018084689 -0.007344155 0.007236375 4 6 -0.000273882 -0.002662296 0.000655040 5 1 0.000318116 -0.000277828 -0.000485468 6 1 0.000322214 0.000277059 -0.000487836 7 1 -0.001519501 -0.000622635 0.000759794 8 1 -0.001518677 0.000627393 0.000759861 9 6 0.019515366 0.002344418 -0.007674256 10 1 -0.000193503 -0.000120379 -0.000049337 11 1 -0.000343445 -0.000083665 0.000299365 12 6 0.019526407 -0.002407153 -0.007681199 13 1 -0.000341946 0.000084267 0.000299074 14 1 0.000572518 0.000107977 -0.000743046 15 1 0.000571165 -0.000109810 -0.000742303 16 1 -0.000192716 0.000120191 -0.000049403 ------------------------------------------------------------------- Cartesian Forces: Max 0.019526407 RMS 0.006095738 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= -0.0027960075 Current lowest Hessian eigenvalue = 0.0001582684 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 = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 0.99737 # 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 -1.224400 0.718477 -0.276467 2 6 0 -0.436151 1.443522 0.543343 3 6 0 -0.440446 -1.442416 0.543196 4 6 0 -1.226647 -0.714957 -0.276440 5 1 0 -1.792503 1.211703 -1.082656 6 1 0 -1.796481 -1.206440 -1.082471 7 1 0 -0.302334 -2.522083 0.401720 8 1 0 -0.294730 2.522770 0.401924 9 6 0 1.563763 -0.672233 -0.280794 10 1 0 1.994877 -1.256243 0.544804 11 1 0 1.287518 -1.254403 -1.170989 12 6 0 1.565633 0.667893 -0.280812 13 1 0 1.291046 1.250800 -1.171041 14 1 0 -0.011228 1.039487 1.473640 15 1 0 -0.014090 -1.039704 1.473410 16 1 0 1.998428 1.250716 0.544749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348746 0.000000 3 C 2.440469 2.885941 0.000000 4 C 1.433436 2.440483 1.348744 0.000000 5 H 1.102703 2.130095 3.393494 2.163839 0.000000 6 H 2.163845 3.393533 2.130096 1.102703 2.418146 7 H 3.436768 3.970389 1.097621 2.140084 4.285456 8 H 2.140087 1.097623 3.970376 3.436790 2.483183 9 C 3.115758 3.025768 2.299782 2.790740 3.931503 10 H 3.864939 3.632991 2.442430 3.368330 4.804543 11 H 3.316950 3.631634 2.441237 2.722543 3.946645 12 C 2.790494 2.299558 3.026011 3.115946 3.495105 13 H 2.722333 2.441201 3.631816 3.317121 3.085064 14 H 2.153534 1.099662 2.685106 2.760090 3.120457 15 H 2.760094 2.685064 1.099661 2.153538 3.842532 16 H 3.368129 2.442202 3.633328 3.865143 4.125667 6 7 8 9 10 6 H 0.000000 7 H 2.483187 0.000000 8 H 4.285521 5.044859 0.000000 9 C 3.495612 2.714791 3.758742 0.000000 10 H 4.126125 2.626786 4.420820 1.099336 0.000000 11 H 3.085642 2.570614 4.386867 1.098945 1.855885 12 C 3.931868 3.759135 2.714341 1.340127 2.137333 13 H 3.946986 4.387150 2.570371 2.136579 3.118456 14 H 3.842528 3.730756 1.851777 2.913525 3.187094 15 H 3.120456 1.851770 3.730691 2.387863 2.223769 16 H 4.804872 4.421310 2.626232 2.137333 2.506962 11 12 13 14 15 11 H 0.000000 12 C 2.136583 0.000000 13 H 2.505206 1.098948 0.000000 14 H 3.733998 2.388028 2.955488 0.000000 15 H 2.955186 2.913538 3.734020 2.079193 0.000000 16 H 3.118457 1.099339 1.855889 2.224000 3.187266 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): 4.2721467 3.6434577 2.3492521 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 141.3032376825 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) = 0.991945804248E-01 A.U. after 11 cycles Convg = 0.7392D-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=4.93D-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=5.15D-07 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=5.10D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.55D-09 Max=7.20D-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 -0.000589338 0.001940680 0.000427452 2 6 -0.016680478 0.006988755 0.006861255 3 6 -0.016688796 -0.006935998 0.006858551 4 6 -0.000583129 -0.001937730 0.000419153 5 1 0.000211747 -0.000251507 -0.000397686 6 1 0.000215131 0.000251025 -0.000399616 7 1 -0.001768329 -0.000652972 0.000846300 8 1 -0.001767207 0.000658445 0.000846250 9 6 0.018415782 0.001470944 -0.007180195 10 1 0.000136811 -0.000097821 -0.000152138 11 1 -0.000063439 -0.000059580 0.000168736 12 6 0.018425274 -0.001529478 -0.007185572 13 1 -0.000062134 0.000059384 0.000168395 14 1 0.000330955 0.000223344 -0.000564548 15 1 0.000329641 -0.000224339 -0.000564069 16 1 0.000137508 0.000096849 -0.000152267 ------------------------------------------------------------------- Cartesian Forces: Max 0.018425274 RMS 0.005687923 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 1.24671 # 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 -1.225006 0.720209 -0.276060 2 6 0 -0.451685 1.449988 0.549586 3 6 0 -0.455990 -1.448833 0.549437 4 6 0 -1.227247 -0.716686 -0.276040 5 1 0 -1.790717 1.209058 -1.086850 6 1 0 -1.794659 -1.203799 -1.086686 7 1 0 -0.323662 -2.529597 0.411651 8 1 0 -0.316044 2.530348 0.411854 9 6 0 1.580970 -0.670823 -0.287440 10 1 0 1.998066 -1.257621 0.543083 11 1 0 1.287772 -1.255527 -1.170326 12 6 0 1.582847 0.666429 -0.287462 13 1 0 1.291315 1.251919 -1.170381 14 1 0 -0.007881 1.042037 1.469002 15 1 0 -0.010757 -1.042264 1.468773 16 1 0 2.001625 1.252080 0.543027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346215 0.000000 3 C 2.444908 2.898825 0.000000 4 C 1.436897 2.444920 1.346214 0.000000 5 H 1.102897 2.128139 3.394602 2.164117 0.000000 6 H 2.164122 3.394636 2.128140 1.102897 2.412861 7 H 3.441890 3.984032 1.097518 2.139166 4.286642 8 H 2.139169 1.097519 3.984018 3.441907 2.483260 9 C 3.131868 3.054528 2.335566 2.808614 3.942243 10 H 3.869237 3.651365 2.461502 3.371382 4.805836 11 H 3.319231 3.647413 2.456757 2.723126 3.944393 12 C 2.808391 2.335367 3.054765 3.132054 3.509188 13 H 2.722939 2.456740 3.647590 3.319399 3.083461 14 H 2.151792 1.099414 2.692738 2.761364 3.120702 15 H 2.761368 2.692702 1.099413 2.151795 3.842905 16 H 3.371193 2.461289 3.651690 3.869435 4.127979 6 7 8 9 10 6 H 0.000000 7 H 2.483262 0.000000 8 H 4.286698 5.059951 0.000000 9 C 3.509662 2.751615 3.786182 0.000000 10 H 4.128415 2.650588 4.440837 1.099122 0.000000 11 H 3.083999 2.592802 4.405493 1.098786 1.854803 12 C 3.942595 3.786570 2.751187 1.337253 2.136394 13 H 3.944717 4.405773 2.592577 2.135515 3.119815 14 H 3.842902 3.738218 1.851377 2.922913 3.188977 15 H 3.120701 1.851371 3.738160 2.399135 2.222307 16 H 4.806150 4.441317 2.650051 2.136395 2.509703 11 12 13 14 15 11 H 0.000000 12 C 2.135517 0.000000 13 H 2.507449 1.098788 0.000000 14 H 3.731429 2.399304 2.949288 0.000000 15 H 2.948983 2.922938 3.731462 2.084303 0.000000 16 H 3.119817 1.099124 1.854806 2.222535 3.189154 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): 4.2460700 3.5927508 2.3241118 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 141.0328630791 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) = 0.963922777963E-01 A.U. after 11 cycles Convg = 0.4996D-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=9.61D-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=6.39D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 52.48 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 -0.000764529 0.001348040 0.000287092 2 6 -0.014808603 0.006215541 0.006129760 3 6 -0.014817505 -0.006169154 0.006127649 4 6 -0.000758252 -0.001344896 0.000279767 5 1 0.000108083 -0.000216469 -0.000297528 6 1 0.000110913 0.000216290 -0.000299131 7 1 -0.001887466 -0.000622937 0.000869662 8 1 -0.001886331 0.000628755 0.000869573 9 6 0.016651475 0.000881933 -0.006414088 10 1 0.000391371 -0.000074915 -0.000222690 11 1 0.000164603 -0.000038520 0.000058523 12 6 0.016658875 -0.000934371 -0.006417975 13 1 0.000165645 0.000037713 0.000058202 14 1 0.000140537 0.000303232 -0.000403150 15 1 0.000139223 -0.000303593 -0.000402832 16 1 0.000391960 0.000073350 -0.000222833 ------------------------------------------------------------------- Cartesian Forces: Max 0.016658875 RMS 0.005093145 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 1.49607 # 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 -1.225852 0.721539 -0.275744 2 6 0 -0.466913 1.456292 0.555732 3 6 0 -0.471227 -1.455089 0.555581 4 6 0 -1.228087 -0.718014 -0.275732 5 1 0 -1.789964 1.206540 -1.090229 6 1 0 -1.793873 -1.201281 -1.090085 7 1 0 -0.348272 -2.537520 0.422710 8 1 0 -0.340640 2.538347 0.422912 9 6 0 1.598152 -0.669845 -0.293979 10 1 0 2.004241 -1.258727 0.540264 11 1 0 1.290630 -1.256386 -1.170584 12 6 0 1.600035 0.665397 -0.294005 13 1 0 1.294186 1.252766 -1.170642 14 1 0 -0.006291 1.045768 1.465406 15 1 0 -0.009184 -1.046000 1.465180 16 1 0 2.007808 1.253163 0.540206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344322 0.000000 3 C 2.449137 2.911384 0.000000 4 C 1.439555 2.449147 1.344321 0.000000 5 H 1.103101 2.126506 3.395884 2.164028 0.000000 6 H 2.164033 3.395913 2.126506 1.103101 2.407824 7 H 3.446658 3.997787 1.097465 2.138340 4.287825 8 H 2.138343 1.097465 3.997773 3.446672 2.482709 9 C 3.148219 3.083336 2.370799 2.826708 3.954006 10 H 3.875671 3.671262 2.483291 3.377302 4.809578 11 H 3.323493 3.664388 2.474523 2.726635 3.944936 12 C 2.826504 2.370620 3.083567 3.148402 3.524046 13 H 2.726470 2.474522 3.664561 3.323657 3.085545 14 H 2.150363 1.099186 2.701525 2.763200 3.120675 15 H 2.763204 2.701495 1.099185 2.150366 3.843856 16 H 3.377123 2.483092 3.671578 3.875862 4.133227 6 7 8 9 10 6 H 0.000000 7 H 2.482709 0.000000 8 H 4.287874 5.075873 0.000000 9 C 3.524492 2.791132 3.816457 0.000000 10 H 4.133644 2.680196 4.464304 1.098932 0.000000 11 H 3.086045 2.620284 4.427219 1.098652 1.853712 12 C 3.954345 3.816839 2.790723 1.335244 2.135799 13 H 3.945243 4.427495 2.620075 2.134799 3.120733 14 H 3.843854 3.747548 1.851047 2.934792 3.195125 15 H 3.120674 1.851042 3.747496 2.412397 2.225894 16 H 4.809878 4.464773 2.679676 2.135801 2.511893 11 12 13 14 15 11 H 0.000000 12 C 2.134800 0.000000 13 H 2.509154 1.098654 0.000000 14 H 3.732340 2.412570 2.946666 0.000000 15 H 2.946359 2.934824 3.732379 2.091770 0.000000 16 H 3.120735 1.098934 1.853715 2.226119 3.195307 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): 4.2203758 3.5411799 2.2985712 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 140.7472082888 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) = 0.938880238665E-01 A.U. after 11 cycles Convg = 0.3735D-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 -0.000853691 0.000911391 0.000216860 2 6 -0.012841038 0.005314125 0.005268833 3 6 -0.012849875 -0.005274288 0.005267409 4 6 -0.000847737 -0.000908210 0.000210588 5 1 0.000018376 -0.000180119 -0.000203615 6 1 0.000020753 0.000180204 -0.000204962 7 1 -0.001883536 -0.000548390 0.000839517 8 1 -0.001882550 0.000554180 0.000839428 9 6 0.014670312 0.000526870 -0.005557181 10 1 0.000551370 -0.000054753 -0.000256765 11 1 0.000317728 -0.000023029 -0.000019786 12 6 0.014675537 -0.000572688 -0.005559819 13 1 0.000318497 0.000021840 -0.000020053 14 1 0.000017668 0.000343223 -0.000281895 15 1 0.000016355 -0.000343196 -0.000281668 16 1 0.000551831 0.000052839 -0.000256891 ------------------------------------------------------------------- Cartesian Forces: Max 0.014675537 RMS 0.004444947 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 1.74545 # 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 -1.226926 0.722562 -0.275465 2 6 0 -0.481854 1.462346 0.561701 3 6 0 -0.486178 -1.461097 0.561550 4 6 0 -1.229154 -0.719032 -0.275460 5 1 0 -1.790286 1.204163 -1.092764 6 1 0 -1.794163 -1.198902 -1.092639 7 1 0 -0.375525 -2.545547 0.434569 8 1 0 -0.367878 2.546458 0.434769 9 6 0 1.615294 -0.669145 -0.300375 10 1 0 2.012957 -1.259593 0.536599 11 1 0 1.295711 -1.257036 -1.171606 12 6 0 1.617182 0.664643 -0.300403 13 1 0 1.299278 1.253397 -1.171667 14 1 0 -0.005963 1.050434 1.462595 15 1 0 -0.008874 -1.050666 1.462370 16 1 0 2.016530 1.254000 0.536539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342855 0.000000 3 C 2.453094 2.923446 0.000000 4 C 1.441596 2.453101 1.342854 0.000000 5 H 1.103310 2.125067 3.397214 2.163686 0.000000 6 H 2.163690 3.397239 2.125067 1.103309 2.403068 7 H 3.451025 4.011318 1.097452 2.137518 4.288896 8 H 2.137520 1.097452 4.011305 3.451036 2.481604 9 C 3.164756 3.111986 2.405470 2.844994 3.966754 10 H 3.883972 3.692379 2.507370 3.385695 4.815556 11 H 3.329501 3.682272 2.494113 2.732667 3.948049 12 C 2.844807 2.405308 3.112211 3.164934 3.539740 13 H 2.732521 2.494125 3.682441 3.329660 3.090964 14 H 2.149210 1.098978 2.711140 2.765509 3.120465 15 H 2.765513 2.711115 1.098977 2.149213 3.845308 16 H 3.385526 2.507183 3.692686 3.884156 4.141131 6 7 8 9 10 6 H 0.000000 7 H 2.481603 0.000000 8 H 4.288937 5.092011 0.000000 9 C 3.540159 2.832735 3.848831 0.000000 10 H 4.141530 2.714578 4.490520 1.098768 0.000000 11 H 3.091430 2.651997 4.451352 1.098542 1.852677 12 C 3.967078 3.849206 2.832343 1.333789 2.135391 13 H 3.948341 4.451622 2.651802 2.134287 3.121319 14 H 3.845308 3.758257 1.850809 2.948472 3.204642 15 H 3.120465 1.850805 3.758211 2.427086 2.233496 16 H 4.815842 4.490979 2.714075 2.135393 2.513596 11 12 13 14 15 11 H 0.000000 12 C 2.134288 0.000000 13 H 2.510435 1.098542 0.000000 14 H 3.736012 2.427261 2.946894 0.000000 15 H 2.946584 2.948510 3.736057 2.101102 0.000000 16 H 3.121321 1.098769 1.852679 2.233718 3.204826 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): 4.1956460 3.4891930 2.2728728 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 140.4521530219 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) = 0.916937042544E-01 A.U. after 11 cycles Convg = 0.3977D-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=9.84D-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 -0.000907195 0.000607478 0.000188422 2 6 -0.010966996 0.004423294 0.004414721 3 6 -0.010975310 -0.004389565 0.004413883 4 6 -0.000901845 -0.000604304 0.000183206 5 1 -0.000052904 -0.000146764 -0.000125257 6 1 -0.000050912 0.000147051 -0.000126387 7 1 -0.001780073 -0.000448816 0.000770813 8 1 -0.001779317 0.000454268 0.000770746 9 6 0.012725411 0.000321847 -0.004714246 10 1 0.000628566 -0.000038085 -0.000261380 11 1 0.000401192 -0.000012572 -0.000066834 12 6 0.012728734 -0.000361287 -0.004715928 13 1 0.000401711 0.000011199 -0.000067035 14 1 -0.000049333 0.000349589 -0.000201720 15 1 -0.000050619 -0.000349364 -0.000201530 16 1 0.000628890 0.000036033 -0.000261473 ------------------------------------------------------------------- Cartesian Forces: Max 0.012728734 RMS 0.003816728 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.99486 # 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 -1.228263 0.723352 -0.275181 2 6 0 -0.496543 1.468101 0.567454 3 6 0 -0.500878 -1.466807 0.567302 4 6 0 -1.230484 -0.719817 -0.275183 5 1 0 -1.791705 1.201927 -1.094480 6 1 0 -1.795551 -1.196659 -1.094372 7 1 0 -0.404658 -2.553396 0.446881 8 1 0 -0.396996 2.554395 0.447080 9 6 0 1.632438 -0.668620 -0.306608 10 1 0 2.023785 -1.260249 0.532327 11 1 0 1.302620 -1.257527 -1.173214 12 6 0 1.634329 0.664065 -0.306639 13 1 0 1.306195 1.253864 -1.173278 14 1 0 -0.006477 1.055776 1.460293 15 1 0 -0.009409 -1.056006 1.460071 16 1 0 2.027362 1.254621 0.532265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341678 0.000000 3 C 2.456758 2.934911 0.000000 4 C 1.443171 2.456764 1.341677 0.000000 5 H 1.103518 2.123751 3.398513 2.163173 0.000000 6 H 2.163177 3.398534 2.123751 1.103518 2.398590 7 H 3.454964 4.024353 1.097468 2.136674 4.289772 8 H 2.136676 1.097468 4.024340 3.454972 2.480079 9 C 3.181537 3.140401 2.439643 2.863551 3.980508 10 H 3.893913 3.714455 2.533341 3.396233 4.823564 11 H 3.337021 3.700805 2.515114 2.740840 3.953474 12 C 2.863378 2.439493 3.140621 3.181709 3.556360 13 H 2.740711 2.515136 3.700971 3.337175 3.099338 14 H 2.148287 1.098789 2.721266 2.768176 3.120138 15 H 2.768179 2.721245 1.098789 2.148290 3.847151 16 H 3.396073 2.533162 3.714754 3.894090 4.151428 6 7 8 9 10 6 H 0.000000 7 H 2.480077 0.000000 8 H 4.289807 5.107797 0.000000 9 C 3.556755 2.875741 3.882586 0.000000 10 H 4.151809 2.752610 4.518734 1.098631 0.000000 11 H 3.099772 2.686779 4.477142 1.098452 1.851744 12 C 3.980816 3.882952 2.875365 1.332687 2.135070 13 H 3.953748 4.477406 2.686597 2.133892 3.121664 14 H 3.847150 3.769837 1.850667 2.963364 3.216684 15 H 3.120139 1.850663 3.769797 2.442720 2.244170 16 H 4.823836 4.519182 2.752124 2.135072 2.514873 11 12 13 14 15 11 H 0.000000 12 C 2.133893 0.000000 13 H 2.511393 1.098453 0.000000 14 H 3.741720 2.442894 2.949245 0.000000 15 H 2.948935 2.963407 3.741770 2.111784 0.000000 16 H 3.121666 1.098632 1.851745 2.244388 3.216870 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): 4.1722601 3.4369965 2.2471322 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 140.1517652109 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) = 0.897986104434E-01 A.U. after 11 cycles Convg = 0.3265D-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=6.73D-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=9.43D-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 -0.000959605 0.000403170 0.000184534 2 6 -0.009266440 0.003608049 0.003632069 3 6 -0.009273927 -0.003579756 0.003631651 4 6 -0.000955005 -0.000399963 0.000180315 5 1 -0.000104976 -0.000118260 -0.000065359 6 1 -0.000103319 0.000118683 -0.000066301 7 1 -0.001607779 -0.000342401 0.000678775 8 1 -0.001607271 0.000347299 0.000678741 9 6 0.010941009 0.000202897 -0.003938100 10 1 0.000646258 -0.000024987 -0.000246953 11 1 0.000432254 -0.000005777 -0.000089147 12 6 0.010942849 -0.000236567 -0.003939105 13 1 0.000432565 0.000004359 -0.000089284 14 1 -0.000080919 0.000332176 -0.000152503 15 1 -0.000082147 -0.000331869 -0.000152319 16 1 0.000646454 0.000022948 -0.000247012 ------------------------------------------------------------------- Cartesian Forces: Max 0.010942849 RMS 0.003243252 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 = 2.24429 # 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 -1.229945 0.723967 -0.274855 2 6 0 -0.511012 1.473522 0.572964 3 6 0 -0.515359 -1.472184 0.572811 4 6 0 -1.232159 -0.720427 -0.274863 5 1 0 -1.794223 1.199821 -1.095439 6 1 0 -1.798039 -1.194544 -1.095349 7 1 0 -0.434870 -2.560827 0.459304 8 1 0 -0.427195 2.561918 0.459503 9 6 0 1.649665 -0.668210 -0.312670 10 1 0 2.036390 -1.260722 0.527637 11 1 0 1.311023 -1.257898 -1.175241 12 6 0 1.651558 0.663602 -0.312701 13 1 0 1.314604 1.254208 -1.175307 14 1 0 -0.007569 1.061551 1.458283 15 1 0 -0.010523 -1.061777 1.458063 16 1 0 2.039970 1.255054 0.527575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340706 0.000000 3 C 2.460133 2.945709 0.000000 4 C 1.444396 2.460137 1.340706 0.000000 5 H 1.103723 2.122525 3.399730 2.162548 0.000000 6 H 2.162551 3.399748 2.122525 1.103723 2.394369 7 H 3.458469 4.036668 1.097499 2.135823 4.290401 8 H 2.135826 1.097500 4.036656 3.458475 2.478289 9 C 3.198709 3.168577 2.473414 2.882544 3.995326 10 H 3.905372 3.737298 2.560895 3.408715 4.833451 11 H 3.345893 3.719769 2.537179 2.750878 3.960972 12 C 2.882383 2.473273 3.168792 3.198873 3.574019 13 H 2.750763 2.537207 3.719932 3.346039 3.110328 14 H 2.147541 1.098620 2.731616 2.771076 3.119735 15 H 2.771078 2.731598 1.098619 2.147544 3.849258 16 H 3.408562 2.560722 3.737591 3.905542 4.163924 6 7 8 9 10 6 H 0.000000 7 H 2.478287 0.000000 8 H 4.290430 5.122751 0.000000 9 C 3.574391 2.919456 3.917056 0.000000 10 H 4.164290 2.793219 4.548238 1.098518 0.000000 11 H 3.110733 2.723510 4.503863 1.098380 1.850935 12 C 3.995618 3.917412 2.919095 1.331814 2.134781 13 H 3.961227 4.504120 2.723339 2.133565 3.121837 14 H 3.849258 3.781820 1.850609 2.979055 3.230607 15 H 3.119736 1.850605 3.781786 2.458986 2.257238 16 H 4.833708 4.548675 2.792747 2.134782 2.515778 11 12 13 14 15 11 H 0.000000 12 C 2.133565 0.000000 13 H 2.512108 1.098381 0.000000 14 H 3.748863 2.459157 2.953143 0.000000 15 H 2.952835 2.979103 3.748917 2.123329 0.000000 16 H 3.121838 1.098519 1.850936 2.257450 3.230795 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): 4.1504752 3.3846022 2.2213696 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 139.8484635326 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) = 0.881803790764E-01 A.U. after 11 cycles Convg = 0.2794D-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=9.06D-09 Max=4.03D-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 -0.001028139 0.000268262 0.000196203 2 6 -0.007761789 0.002889166 0.002942165 3 6 -0.007768276 -0.002865603 0.002942006 4 6 -0.001024320 -0.000264946 0.000192877 5 1 -0.000139368 -0.000094761 -0.000022956 6 1 -0.000138007 0.000095264 -0.000023729 7 1 -0.001396948 -0.000243008 0.000576087 8 1 -0.001396665 0.000247234 0.000576086 9 6 0.009364927 0.000131325 -0.003249863 10 1 0.000627163 -0.000015307 -0.000222669 11 1 0.000429417 -0.000001419 -0.000094542 12 6 0.009365708 -0.000159956 -0.003250417 13 1 0.000429567 0.000000043 -0.000094626 14 1 -0.000094694 0.000300141 -0.000122056 15 1 -0.000095830 -0.000299806 -0.000121863 16 1 0.000627253 0.000013372 -0.000222701 ------------------------------------------------------------------- Cartesian Forces: Max 0.009365708 RMS 0.002737163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.49372 # 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 -1.232101 0.724452 -0.274445 2 6 0 -0.525274 1.478572 0.578202 3 6 0 -0.529633 -1.477192 0.578050 4 6 0 -1.234308 -0.720905 -0.274459 5 1 0 -1.797830 1.197837 -1.095727 6 1 0 -1.801616 -1.192547 -1.095654 7 1 0 -0.465366 -2.567653 0.471505 8 1 0 -0.457680 2.568837 0.471704 9 6 0 1.667080 -0.667877 -0.318548 10 1 0 2.050557 -1.261040 0.522669 11 1 0 1.320677 -1.258178 -1.177540 12 6 0 1.668973 0.663217 -0.318581 13 1 0 1.324261 1.254457 -1.177607 14 1 0 -0.009132 1.067533 1.456427 15 1 0 -0.012110 -1.067755 1.456209 16 1 0 2.054138 1.255329 0.522606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339891 0.000000 3 C 2.463218 2.955767 0.000000 4 C 1.445359 2.463222 1.339891 0.000000 5 H 1.103923 2.121379 3.400828 2.161853 0.000000 6 H 2.161856 3.400842 2.121379 1.103923 2.390388 7 H 3.461543 4.048075 1.097537 2.134997 4.290756 8 H 2.134999 1.097537 4.048065 3.461548 2.476384 9 C 3.216485 3.196533 2.506875 2.902207 4.011296 10 H 3.918344 3.760780 2.589821 3.423083 4.845138 11 H 3.356051 3.738980 2.560022 2.762638 3.970364 12 C 2.902056 2.506740 3.196743 3.216642 3.592840 13 H 2.762534 2.560054 3.739139 3.356190 3.123677 14 H 2.146922 1.098469 2.741914 2.774082 3.119280 15 H 2.774085 2.741900 1.098468 2.146925 3.851503 16 H 3.422936 2.589652 3.761066 3.918507 4.178512 6 7 8 9 10 6 H 0.000000 7 H 2.476382 0.000000 8 H 4.290779 5.136495 0.000000 9 C 3.593191 2.963217 3.951635 0.000000 10 H 4.178864 2.835441 4.578407 1.098428 0.000000 11 H 3.124057 2.761164 4.530850 1.098324 1.850256 12 C 4.011570 3.951981 2.962869 1.331096 2.134496 13 H 3.970599 4.531099 2.761003 2.133278 3.121886 14 H 3.851504 3.793784 1.850618 2.995308 3.245994 15 H 3.119281 1.850616 3.793756 2.475751 2.272323 16 H 4.845380 4.578832 2.834983 2.134497 2.516372 11 12 13 14 15 11 H 0.000000 12 C 2.133279 0.000000 13 H 2.512637 1.098325 0.000000 14 H 3.757008 2.475916 2.958211 0.000000 15 H 2.957908 2.995361 3.757066 2.135290 0.000000 16 H 3.121887 1.098429 1.850256 2.272526 3.246185 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): 4.1305006 3.3318972 2.1955473 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 139.5434650449 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) = 0.868108264553E-01 A.U. after 11 cycles Convg = 0.2295D-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=7.51D-08 Max=3.37D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.73D-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 -0.001115931 0.000179142 0.000217427 2 6 -0.006449565 0.002267329 0.002345977 3 6 -0.006454975 -0.002247833 0.002345953 4 6 -0.001112847 -0.000175640 0.000214866 5 1 -0.000159297 -0.000075502 0.000004993 6 1 -0.000158196 0.000076038 0.000004368 7 1 -0.001173119 -0.000159313 0.000472266 8 1 -0.001173017 0.000162830 0.000472293 9 6 0.008004271 0.000086027 -0.002653393 10 1 0.000588347 -0.000008654 -0.000194848 11 1 0.000407453 0.000001344 -0.000089666 12 6 0.008004355 -0.000110350 -0.002653670 13 1 0.000407485 -0.000002633 -0.000089710 14 1 -0.000101154 0.000260306 -0.000101097 15 1 -0.000102166 -0.000259960 -0.000100898 16 1 0.000588357 0.000006868 -0.000194860 ------------------------------------------------------------------- Cartesian Forces: Max 0.008004355 RMS 0.002300133 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.74315 # 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 -1.234899 0.724838 -0.273906 2 6 0 -0.539314 1.483203 0.583128 3 6 0 -0.543684 -1.481780 0.582976 4 6 0 -1.237100 -0.721283 -0.273926 5 1 0 -1.802524 1.195977 -1.095428 6 1 0 -1.806283 -1.190671 -1.095370 7 1 0 -0.495380 -2.573736 0.483157 8 1 0 -0.487686 2.575011 0.483356 9 6 0 1.684793 -0.667600 -0.324226 10 1 0 2.066165 -1.261233 0.517523 11 1 0 1.331427 -1.258388 -1.179987 12 6 0 1.686686 0.662886 -0.324259 13 1 0 1.335011 1.254633 -1.180054 14 1 0 -0.011174 1.073505 1.454654 15 1 0 -0.014177 -1.073721 1.454440 16 1 0 2.069746 1.255475 0.517460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339202 0.000000 3 C 2.466007 2.964986 0.000000 4 C 1.446123 2.466009 1.339201 0.000000 5 H 1.104114 2.120318 3.401778 2.161124 0.000000 6 H 2.161125 3.401789 2.120317 1.104114 2.386651 7 H 3.464192 4.058408 1.097573 2.134222 4.290838 8 H 2.134224 1.097573 4.058400 3.464196 2.474489 9 C 3.235122 3.224267 2.540081 2.922818 4.028530 10 H 3.932921 3.784806 2.619970 3.439404 4.858627 11 H 3.367521 3.758266 2.583405 2.776105 3.981546 12 C 2.922675 2.539950 3.224472 3.235271 3.612959 13 H 2.776008 2.583438 3.758420 3.367650 3.139225 14 H 2.146391 1.098336 2.751886 2.777075 3.118790 15 H 2.777078 2.751875 1.098336 2.146393 3.853770 16 H 3.439260 2.619803 3.785086 3.933076 4.195167 6 7 8 9 10 6 H 0.000000 7 H 2.474486 0.000000 8 H 4.290856 5.148753 0.000000 9 C 3.613292 3.006389 3.985773 0.000000 10 H 4.195505 2.878430 4.608698 1.098357 0.000000 11 H 3.139581 2.798823 4.557502 1.098282 1.849700 12 C 4.028786 3.986108 3.006053 1.330488 2.134207 13 H 3.981760 4.557742 2.798671 2.133019 3.121848 14 H 3.853770 3.805343 1.850676 3.012004 3.262600 15 H 3.118791 1.850674 3.805320 2.493007 2.289279 16 H 4.858854 4.609111 2.877984 2.134208 2.516711 11 12 13 14 15 11 H 0.000000 12 C 2.133019 0.000000 13 H 2.513023 1.098282 0.000000 14 H 3.765851 2.493164 2.964238 0.000000 15 H 2.963943 3.012061 3.765913 2.147228 0.000000 16 H 3.121850 1.098357 1.849700 2.289470 3.262793 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): 4.1125485 3.2787218 2.1696060 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 139.2373313944 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) = 0.856591699823E-01 A.U. after 10 cycles Convg = 0.8830D-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=7.16D-08 Max=3.25D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.41D-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 -0.001216307 0.000119215 0.000242478 2 6 -0.005317549 0.001737383 0.001837413 3 6 -0.005321884 -0.001721361 0.001837439 4 6 -0.001213875 -0.000115476 0.000240549 5 1 -0.000169027 -0.000059479 0.000022397 6 1 -0.000168158 0.000060022 0.000021903 7 1 -0.000955677 -0.000095302 0.000374245 8 1 -0.000955696 0.000098139 0.000374290 9 6 0.006846850 0.000055967 -0.002144347 10 1 0.000540795 -0.000004415 -0.000167150 11 1 0.000376377 0.000003028 -0.000079253 12 6 0.006846511 -0.000076658 -0.002144465 13 1 0.000376332 -0.000004211 -0.000079271 14 1 -0.000104289 0.000217278 -0.000084637 15 1 -0.000105153 -0.000216926 -0.000084442 16 1 0.000540750 0.000002795 -0.000167151 ------------------------------------------------------------------- Cartesian Forces: Max 0.006846850 RMS 0.001929202 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 2.99256 # 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 -1.238528 0.725149 -0.273192 2 6 0 -0.553078 1.487352 0.587680 3 6 0 -0.557458 -1.485888 0.587528 4 6 0 -1.240723 -0.721582 -0.273216 5 1 0 -1.808342 1.194259 -1.094598 6 1 0 -1.812075 -1.188935 -1.094556 7 1 0 -0.524198 -2.578988 0.493954 8 1 0 -0.516497 2.580350 0.494154 9 6 0 1.702899 -0.667366 -0.329672 10 1 0 2.083147 -1.261330 0.512282 11 1 0 1.343170 -1.258543 -1.182466 12 6 0 1.704790 0.662597 -0.329705 13 1 0 1.346753 1.254751 -1.182534 14 1 0 -0.013733 1.079242 1.452922 15 1 0 -0.016760 -1.079450 1.452713 16 1 0 2.086725 1.255521 0.512218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338617 0.000000 3 C 2.468477 2.973243 0.000000 4 C 1.446732 2.468478 1.338617 0.000000 5 H 1.104292 2.119352 3.402564 2.160395 0.000000 6 H 2.160396 3.402573 2.119351 1.104292 2.383196 7 H 3.466424 4.067522 1.097602 2.133521 4.290677 8 H 2.133523 1.097602 4.067516 3.466427 2.472700 9 C 3.254885 3.251734 2.573023 2.944662 4.047169 10 H 3.949251 3.809280 2.651204 3.457809 4.873978 11 H 3.380381 3.777448 2.607096 2.791337 3.994495 12 C 2.944525 2.572894 3.251934 3.255025 3.634533 13 H 2.791246 2.607128 3.777597 3.380500 3.156900 14 H 2.145921 1.098222 2.761238 2.779933 3.118287 15 H 2.779935 2.761230 1.098222 2.145923 3.855945 16 H 3.457668 2.651037 3.809553 3.949398 4.213924 6 7 8 9 10 6 H 0.000000 7 H 2.472698 0.000000 8 H 4.290691 5.159344 0.000000 9 C 3.634849 3.048380 4.018964 0.000000 10 H 4.214252 2.921439 4.638640 1.098302 0.000000 11 H 3.157237 2.835670 4.583287 1.098250 1.849255 12 C 4.047408 4.019288 3.048055 1.329965 2.133914 13 H 3.994688 4.583516 2.835524 2.132780 3.121752 14 H 3.855944 3.816130 1.850765 3.029044 3.280242 15 H 3.118288 1.850764 3.816112 2.510764 2.308051 16 H 4.874190 4.639042 2.921004 2.133916 2.516853 11 12 13 14 15 11 H 0.000000 12 C 2.132780 0.000000 13 H 2.513297 1.098251 0.000000 14 H 3.775142 2.510912 2.971087 0.000000 15 H 2.970800 3.029106 3.775207 2.158694 0.000000 16 H 3.121754 1.098302 1.849255 2.308229 3.280437 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): 4.0968522 3.2249527 2.1434977 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 138.9305063230 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) = 0.846939228910E-01 A.U. after 10 cycles Convg = 0.8267D-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=6.83D-08 Max=3.26D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.11D-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 -0.001317360 0.000077774 0.000265864 2 6 -0.004352268 0.001294343 0.001409026 3 6 -0.004355601 -0.001281261 0.001409057 4 6 -0.001315480 -0.000073786 0.000264434 5 1 -0.000172933 -0.000045936 0.000033146 6 1 -0.000172261 0.000046471 0.000032764 7 1 -0.000758155 -0.000051167 0.000287002 8 1 -0.000758245 0.000053394 0.000287057 9 6 0.005872793 0.000035351 -0.001715237 10 1 0.000491014 -0.000001894 -0.000141440 11 1 0.000342303 0.000003947 -0.000066361 12 6 0.005872228 -0.000053008 -0.001715278 13 1 0.000342211 -0.000005018 -0.000066362 14 1 -0.000104237 0.000174338 -0.000071209 15 1 -0.000104944 -0.000173990 -0.000071028 16 1 0.000490936 0.000000442 -0.000141435 ------------------------------------------------------------------- Cartesian Forces: Max 0.005872793 RMS 0.001619698 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 3.24195 # 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 -1.243172 0.725399 -0.272263 2 6 0 -0.566471 1.490957 0.591780 3 6 0 -0.570860 -1.489453 0.591629 4 6 0 -1.245362 -0.721818 -0.272291 5 1 0 -1.815376 1.192716 -1.093246 6 1 0 -1.819085 -1.187370 -1.093217 7 1 0 -0.551199 -2.583367 0.503641 8 1 0 -0.543494 2.584811 0.503844 9 6 0 1.721457 -0.667166 -0.334836 10 1 0 2.101438 -1.261353 0.507025 11 1 0 1.355826 -1.258657 -1.184870 12 6 0 1.723346 0.662342 -0.334870 13 1 0 1.359405 1.254826 -1.184938 14 1 0 -0.016798 1.084514 1.451167 15 1 0 -0.019849 -1.084713 1.450961 16 1 0 2.105013 1.255491 0.506962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338123 0.000000 3 C 2.470603 2.980413 0.000000 4 C 1.447218 2.470604 1.338123 0.000000 5 H 1.104453 2.118496 3.403182 2.159704 0.000000 6 H 2.159705 3.403189 2.118496 1.104453 2.380088 7 H 3.468254 4.075306 1.097624 2.132908 4.290337 8 H 2.132910 1.097624 4.075301 3.468256 2.471095 9 C 3.276000 3.278830 2.605611 2.967981 4.067374 10 H 3.967479 3.834075 2.683350 3.478434 4.891294 11 H 3.394720 3.796326 2.630843 2.808411 4.009257 12 C 2.967848 2.605483 3.279024 3.276131 3.657729 13 H 2.808323 2.630871 3.796469 3.394827 3.176712 14 H 2.145499 1.098126 2.769674 2.782537 3.117792 15 H 2.782539 2.769668 1.098126 2.145501 3.857926 16 H 3.478294 2.683181 3.834342 3.967618 4.234861 6 7 8 9 10 6 H 0.000000 7 H 2.471093 0.000000 8 H 4.290348 5.168184 0.000000 9 C 3.658031 3.088663 4.050770 0.000000 10 H 4.235180 2.963818 4.667832 1.098260 0.000000 11 H 3.177033 2.871005 4.607756 1.098228 1.848907 12 C 4.067596 4.051084 3.088347 1.329509 2.133622 13 H 4.009430 4.607975 2.870865 2.132559 3.121620 14 H 3.857925 3.825800 1.850870 3.046263 3.298700 15 H 3.117793 1.850868 3.825786 2.528945 2.328535 16 H 4.891491 4.668223 2.963391 2.133624 2.516847 11 12 13 14 15 11 H 0.000000 12 C 2.132559 0.000000 13 H 2.513486 1.098229 0.000000 14 H 3.784606 2.529082 2.978588 0.000000 15 H 2.978312 3.046329 3.784673 2.169229 0.000000 16 H 3.121621 1.098261 1.848907 2.328698 3.298898 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): 4.0836482 3.1705837 2.1172143 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 138.6237529524 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) = 0.838842157813E-01 A.U. after 10 cycles Convg = 0.6905D-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=5.97D-07 Max=3.11D-06 LinEq1: Iter= 7 NonCon= 9 RMS=6.72D-08 Max=3.26D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.82D-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 -0.001406274 0.000048452 0.000283636 2 6 -0.003541157 0.000934286 0.001053524 3 6 -0.003543603 -0.000923666 0.001053535 4 6 -0.001404846 -0.000044241 0.000282593 5 1 -0.000174506 -0.000034527 0.000040449 6 1 -0.000173999 0.000035052 0.000040157 7 1 -0.000588902 -0.000024177 0.000213656 8 1 -0.000589020 0.000025890 0.000213710 9 6 0.005060435 0.000020993 -0.001357933 10 1 0.000442770 -0.000000464 -0.000118604 11 1 0.000308638 0.000004319 -0.000052865 12 6 0.005059771 -0.000036137 -0.001357942 13 1 0.000308523 -0.000005285 -0.000052859 14 1 -0.000099975 0.000134232 -0.000061309 15 1 -0.000100532 -0.000133897 -0.000061150 16 1 0.000442676 -0.000000830 -0.000118599 ------------------------------------------------------------------- Cartesian Forces: Max 0.005060435 RMS 0.001366185 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 = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 3.49132 # 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 -1.248977 0.725601 -0.271089 2 6 0 -0.579372 1.493971 0.595342 3 6 0 -0.583769 -1.492428 0.595191 4 6 0 -1.251161 -0.722003 -0.271121 5 1 0 -1.823770 1.191383 -1.091324 6 1 0 -1.827458 -1.186012 -1.091307 7 1 0 -0.575923 -2.586885 0.512051 8 1 0 -0.568215 2.588403 0.512256 9 6 0 1.740467 -0.666996 -0.339656 10 1 0 2.120949 -1.261325 0.501840 11 1 0 1.369294 -1.258743 -1.187088 12 6 0 1.742352 0.662114 -0.339689 13 1 0 1.372868 1.254869 -1.187155 14 1 0 -0.020245 1.089117 1.449263 15 1 0 -0.023317 -1.089305 1.449062 16 1 0 2.124518 1.255406 0.501777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337709 0.000000 3 C 2.472366 2.986402 0.000000 4 C 1.447605 2.472367 1.337709 0.000000 5 H 1.104593 2.117765 3.403642 2.159088 0.000000 6 H 2.159088 3.403647 2.117765 1.104593 2.377398 7 H 3.469708 4.081708 1.097639 2.132391 4.289901 8 H 2.132393 1.097639 4.081704 3.469710 2.469727 9 C 3.298605 3.305397 2.637678 2.992918 4.089298 10 H 3.987693 3.859032 2.716177 3.501352 4.910678 11 H 3.410574 3.814680 2.654351 2.827343 4.025909 12 C 2.992789 2.637550 3.305585 3.298728 3.682704 13 H 2.827255 2.654375 3.814817 3.410670 3.198704 14 H 2.145120 1.098049 2.776937 2.784787 3.117330 15 H 2.784788 2.776932 1.098049 2.145121 3.859629 16 H 3.501211 2.716006 3.859292 3.987822 4.258057 6 7 8 9 10 6 H 0.000000 7 H 2.469725 0.000000 8 H 4.289909 5.175295 0.000000 9 C 3.682994 3.126826 4.080856 0.000000 10 H 4.258369 3.005051 4.695969 1.098230 0.000000 11 H 3.199013 2.904291 4.630577 1.098214 1.848640 12 C 4.089504 4.081159 3.126519 1.329111 2.133337 13 H 4.026062 4.630784 2.904155 2.132357 3.121468 14 H 3.859628 3.834077 1.850976 3.063375 3.317665 15 H 3.117331 1.850975 3.834066 2.547310 2.350467 16 H 4.910860 4.696349 3.004630 2.133338 2.516734 11 12 13 14 15 11 H 0.000000 12 C 2.132358 0.000000 13 H 2.513614 1.098214 0.000000 14 H 3.793891 2.547436 2.986459 0.000000 15 H 2.986195 3.063444 3.793959 2.178425 0.000000 16 H 3.121469 1.098230 1.848640 2.350615 3.317863 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): 4.0731274 3.1157814 2.0908044 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 138.3183796870 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) = 0.832009872149E-01 A.U. after 10 cycles Convg = 0.5829D-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=5.79D-07 Max=3.13D-06 LinEq1: Iter= 7 NonCon= 9 RMS=6.67D-08 Max=3.31D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.55D-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 -0.001472997 0.000027744 0.000294526 2 6 -0.002871937 0.000652805 0.000763445 3 6 -0.002873653 -0.000644210 0.000763434 4 6 -0.001471924 -0.000023367 0.000293775 5 1 -0.000175724 -0.000025227 0.000046451 6 1 -0.000175351 0.000025745 0.000046233 7 1 -0.000451500 -0.000009786 0.000155279 8 1 -0.000451616 0.000011089 0.000155327 9 6 0.004388794 0.000010988 -0.001064551 10 1 0.000398276 0.000000348 -0.000099044 11 1 0.000277089 0.000004339 -0.000039863 12 6 0.004388110 -0.000024066 -0.001064558 13 1 0.000276967 -0.000005207 -0.000039853 14 1 -0.000091144 0.000099345 -0.000055848 15 1 -0.000091562 -0.000099040 -0.000055716 16 1 0.000398174 -0.000001501 -0.000099038 ------------------------------------------------------------------- Cartesian Forces: Max 0.004388794 RMS 0.001162498 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 3.74066 # 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 -1.256010 0.725766 -0.269658 2 6 0 -0.591654 1.496386 0.598283 3 6 0 -0.596057 -1.494806 0.598131 4 6 0 -1.258191 -0.722147 -0.269693 5 1 0 -1.833686 1.190285 -1.088741 6 1 0 -1.837356 -1.184884 -1.088734 7 1 0 -0.598137 -2.589606 0.519118 8 1 0 -0.590428 2.591191 0.519325 9 6 0 1.759868 -0.666851 -0.344064 10 1 0 2.141543 -1.261261 0.496807 11 1 0 1.383430 -1.258809 -1.189012 12 6 0 1.761750 0.661912 -0.344097 13 1 0 1.386999 1.254891 -1.189079 14 1 0 -0.023825 1.092919 1.447027 15 1 0 -0.026915 -1.093096 1.446830 16 1 0 2.145106 1.255282 0.496744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337365 0.000000 3 C 2.473770 2.991195 0.000000 4 C 1.447914 2.473770 1.337365 0.000000 5 H 1.104711 2.117166 3.403966 2.158571 0.000000 6 H 2.158571 3.403969 2.117166 1.104711 2.375172 7 H 3.470829 4.086764 1.097649 2.131971 4.289449 8 H 2.131972 1.097649 4.086761 3.470830 2.468625 9 C 3.322715 3.331255 2.669012 3.019481 4.113043 10 H 4.009877 3.883977 2.749411 3.526522 4.932189 11 H 3.427885 3.832294 2.677302 2.848037 4.044497 12 C 3.019353 2.668883 3.331439 3.322830 3.709560 13 H 2.847948 2.677321 3.832423 3.427970 3.222895 14 H 2.144782 1.097990 2.782876 2.786620 3.116922 15 H 2.786622 2.782872 1.097990 2.144783 3.861007 16 H 3.526379 2.749235 3.884230 4.009998 4.283547 6 7 8 9 10 6 H 0.000000 7 H 2.468623 0.000000 8 H 4.289455 5.180803 0.000000 9 C 3.709840 3.162634 4.109034 0.000000 10 H 4.283855 3.044805 4.722876 1.098210 0.000000 11 H 3.223195 2.935190 4.651562 1.098206 1.848439 12 C 4.113235 4.109328 3.162334 1.328764 2.133063 13 H 4.044630 4.651759 2.935057 2.132176 3.121309 14 H 3.861006 3.840813 1.851077 3.079993 3.336750 15 H 3.116922 1.851077 3.840805 2.565459 2.373401 16 H 4.932358 4.723246 3.044389 2.133064 2.516546 11 12 13 14 15 11 H 0.000000 12 C 2.132176 0.000000 13 H 2.513702 1.098206 0.000000 14 H 3.802590 2.565574 2.994280 0.000000 15 H 2.994027 3.080064 3.802658 2.186017 0.000000 16 H 3.121310 1.098210 1.848439 2.373533 3.336948 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): 4.0653690 3.0608867 2.0643690 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 138.0161547942 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) = 0.826181476876E-01 A.U. after 10 cycles Convg = 0.5522D-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=3.38D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.30D-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 -0.001512487 0.000013794 0.000299871 2 6 -0.002331087 0.000442938 0.000530554 3 6 -0.002332234 -0.000435980 0.000530522 4 6 -0.001511694 -0.000009324 0.000299341 5 1 -0.000177078 -0.000018097 0.000052259 6 1 -0.000176812 0.000018613 0.000052100 7 1 -0.000345217 -0.000003124 0.000110919 8 1 -0.000345316 0.000004116 0.000110960 9 6 0.003838098 0.000004057 -0.000827413 10 1 0.000358778 0.000000855 -0.000082882 11 1 0.000248352 0.000004185 -0.000027924 12 6 0.003837433 -0.000015449 -0.000827424 13 1 0.000248232 -0.000004965 -0.000027913 14 1 -0.000078670 0.000071334 -0.000055099 15 1 -0.000078974 -0.000071071 -0.000054994 16 1 0.000358677 -0.000001884 -0.000082877 ------------------------------------------------------------------- Cartesian Forces: Max 0.003838098 RMS 0.001001644 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 = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 3.98999 # 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 -1.264252 0.725901 -0.267968 2 6 0 -0.603217 1.498243 0.600540 3 6 0 -0.607625 -1.496629 0.600389 4 6 0 -1.266429 -0.722257 -0.268006 5 1 0 -1.845244 1.189420 -1.085399 6 1 0 -1.848899 -1.183984 -1.085399 7 1 0 -0.617853 -2.591638 0.524873 8 1 0 -0.610144 2.593282 0.525082 9 6 0 1.779552 -0.666728 -0.348007 10 1 0 2.163057 -1.261175 0.491989 11 1 0 1.398043 -1.258864 -1.190548 12 6 0 1.781431 0.661731 -0.348040 13 1 0 1.401604 1.254900 -1.190615 14 1 0 -0.027215 1.095897 1.444243 15 1 0 -0.030321 -1.096064 1.444049 16 1 0 2.166613 1.255134 0.491925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337081 0.000000 3 C 2.474842 2.994875 0.000000 4 C 1.448160 2.474842 1.337081 0.000000 5 H 1.104806 2.116694 3.404180 2.158163 0.000000 6 H 2.158163 3.404183 2.116694 1.104806 2.373407 7 H 3.471670 4.090607 1.097657 2.131641 4.289040 8 H 2.131642 1.097657 4.090605 3.471671 2.467783 9 C 3.348218 3.356252 2.699408 3.047537 4.138620 10 H 4.033912 3.908764 2.782780 3.553786 4.955809 11 H 3.446485 3.848984 2.699387 2.870268 4.064980 12 C 3.047410 2.699278 3.356430 3.348324 3.738305 13 H 2.870175 2.699400 3.849105 3.446558 3.249213 14 H 2.144487 1.097950 2.787500 2.788034 3.116579 15 H 2.788035 2.787498 1.097950 2.144487 3.862057 16 H 3.553640 2.782599 3.909010 4.034024 4.311295 6 7 8 9 10 6 H 0.000000 7 H 2.467781 0.000000 8 H 4.289045 5.184925 0.000000 9 C 3.738578 3.196052 4.135287 0.000000 10 H 4.311601 3.082965 4.748533 1.098196 0.000000 11 H 3.249507 2.963578 4.670678 1.098203 1.848291 12 C 4.138799 4.135571 3.195757 1.328460 2.132804 13 H 4.065096 4.670864 2.963446 2.132015 3.121153 14 H 3.862057 3.846038 1.851168 3.095709 3.355573 15 H 3.116579 1.851167 3.846032 2.582912 2.396786 16 H 4.955965 4.748894 3.082550 2.132805 2.516312 11 12 13 14 15 11 H 0.000000 12 C 2.132016 0.000000 13 H 2.513767 1.098203 0.000000 14 H 3.810300 2.583018 3.001547 0.000000 15 H 3.001304 3.095782 3.810367 2.191963 0.000000 16 H 3.121154 1.098197 1.848291 2.396904 3.355770 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): 4.0602945 3.0063494 2.0380370 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 137.7189469323 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) = 0.821135120933E-01 A.U. after 10 cycles Convg = 0.4533D-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=3.42D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.09D-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 -0.001525119 0.000005452 0.000302297 2 6 -0.001902611 0.000294211 0.000345809 3 6 -0.001903346 -0.000288549 0.000345764 4 6 -0.001524542 -0.000000960 0.000301929 5 1 -0.000178124 -0.000013082 0.000058241 6 1 -0.000177936 0.000013597 0.000058124 7 1 -0.000266092 -0.000000370 0.000078214 8 1 -0.000266171 0.000001133 0.000078246 9 6 0.003389506 -0.000000742 -0.000638695 10 1 0.000324801 0.000001242 -0.000070025 11 1 0.000222589 0.000004012 -0.000017250 12 6 0.003388890 -0.000009283 -0.000638717 13 1 0.000222474 -0.000004711 -0.000017240 14 1 -0.000064403 0.000050676 -0.000058376 15 1 -0.000064618 -0.000050460 -0.000058298 16 1 0.000324702 -0.000002166 -0.000070022 ------------------------------------------------------------------- Cartesian Forces: Max 0.003389506 RMS 0.000876056 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 = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 4.23932 # 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 -1.273600 0.726013 -0.266026 2 6 0 -0.614008 1.499628 0.602087 3 6 0 -0.618420 -1.497983 0.601936 4 6 0 -1.275775 -0.722342 -0.266066 5 1 0 -1.858478 1.188761 -1.081221 6 1 0 -1.862121 -1.183287 -1.081228 7 1 0 -0.635280 -2.593118 0.529405 8 1 0 -0.627572 2.594814 0.529616 9 6 0 1.799394 -0.666625 -0.351455 10 1 0 2.185329 -1.261076 0.487414 11 1 0 1.412909 -1.258914 -1.191618 12 6 0 1.801269 0.661569 -0.351489 13 1 0 1.416463 1.254903 -1.191685 14 1 0 -0.030104 1.098138 1.440717 15 1 0 -0.033221 -1.098296 1.440525 16 1 0 2.188878 1.254972 0.487351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336848 0.000000 3 C 2.475636 2.997614 0.000000 4 C 1.448356 2.475636 1.336847 0.000000 5 H 1.104881 2.116334 3.404314 2.157855 0.000000 6 H 2.157854 3.404316 2.116333 1.104881 2.372051 7 H 3.472290 4.093447 1.097664 2.131387 4.288699 8 H 2.131388 1.097664 4.093445 3.472290 2.467167 9 C 3.374912 3.380297 2.728724 3.076859 4.165939 10 H 4.059604 3.933310 2.816069 3.582904 4.981435 11 H 3.466120 3.864625 2.720346 2.893713 4.087208 12 C 3.076732 2.728592 3.380469 3.375012 3.768844 13 H 2.893616 2.720353 3.864739 3.466182 3.277471 14 H 2.144232 1.097925 2.790970 2.789077 3.116302 15 H 2.789078 2.790968 1.097925 2.144233 3.862822 16 H 3.582755 2.815882 3.933549 4.059708 4.341186 6 7 8 9 10 6 H 0.000000 7 H 2.467165 0.000000 8 H 4.288703 5.187938 0.000000 9 C 3.769112 3.227217 4.159739 0.000000 10 H 4.341491 3.119605 4.773057 1.098189 0.000000 11 H 3.277763 2.989499 4.688008 1.098203 1.848185 12 C 4.166106 4.160016 3.226925 1.328195 2.132563 13 H 4.087308 4.688184 2.989367 2.131875 3.121006 14 H 3.862822 3.849949 1.851245 3.110199 3.373844 15 H 3.116302 1.851245 3.849944 2.599233 2.420099 16 H 4.981580 4.773409 3.119191 2.132564 2.516050 11 12 13 14 15 11 H 0.000000 12 C 2.131876 0.000000 13 H 2.513819 1.098204 0.000000 14 H 3.816696 2.599331 3.007769 0.000000 15 H 3.007535 3.110272 3.816760 2.196437 0.000000 16 H 3.121007 1.098189 1.848185 2.420204 3.374038 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): 4.0576749 2.9526275 2.0119334 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 137.4283131691 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) = 0.816692155269E-01 A.U. after 10 cycles Convg = 0.3451D-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=3.46D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.90D-09 Max=3.79D-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 -0.001515258 0.000001667 0.000304072 2 6 -0.001568317 0.000193578 0.000200141 3 6 -0.001568770 -0.000188925 0.000200087 4 6 -0.001514846 0.000002783 0.000303824 5 1 -0.000178185 -0.000009938 0.000064377 6 1 -0.000178055 0.000010451 0.000064295 7 1 -0.000208567 0.000000727 0.000054334 8 1 -0.000208630 -0.000000128 0.000054359 9 6 0.003025098 -0.000004125 -0.000490379 10 1 0.000296276 0.000001619 -0.000060210 11 1 0.000199691 0.000003930 -0.000007799 12 6 0.003024532 -0.000004794 -0.000490408 13 1 0.000199584 -0.000004559 -0.000007790 14 1 -0.000050291 0.000036668 -0.000064376 15 1 -0.000050444 -0.000036498 -0.000064320 16 1 0.000296183 -0.000002456 -0.000060207 ------------------------------------------------------------------- Cartesian Forces: Max 0.003025098 RMS 0.000778260 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 4.48866 # 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 -1.283909 0.726107 -0.263842 2 6 0 -0.624027 1.500651 0.602925 3 6 0 -0.628441 -1.498975 0.602774 4 6 0 -1.286081 -0.722406 -0.263884 5 1 0 -1.873326 1.188267 -1.076178 6 1 0 -1.876961 -1.182749 -1.076189 7 1 0 -0.650730 -2.594188 0.532826 8 1 0 -0.643023 2.595929 0.533038 9 6 0 1.819276 -0.666538 -0.354407 10 1 0 2.208225 -1.260972 0.483078 11 1 0 1.427803 -1.258959 -1.192169 12 6 0 1.821147 0.661424 -0.354441 13 1 0 1.431350 1.254902 -1.192236 14 1 0 -0.032260 1.099797 1.436315 15 1 0 -0.035385 -1.099947 1.436124 16 1 0 2.211767 1.254803 0.483015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336655 0.000000 3 C 2.476218 2.999629 0.000000 4 C 1.448515 2.476218 1.336655 0.000000 5 H 1.104940 2.116062 3.404393 2.157626 0.000000 6 H 2.157626 3.404394 2.116062 1.104941 2.371019 7 H 3.472745 4.095526 1.097671 2.131193 4.288426 8 H 2.131194 1.097670 4.095524 3.472745 2.466726 9 C 3.402561 3.403370 2.756894 3.107179 4.194827 10 H 4.086732 3.957598 2.849148 3.613611 5.008904 11 H 3.486497 3.879152 2.739994 2.918008 4.110940 12 C 3.107051 2.756761 3.403537 3.402654 3.801000 13 H 2.917905 2.739995 3.879258 3.486548 3.307385 14 H 2.144016 1.097912 2.793535 2.789833 3.116083 15 H 2.789834 2.793533 1.097912 2.144016 3.863368 16 H 3.613456 2.848956 3.957830 4.086828 4.373042 6 7 8 9 10 6 H 0.000000 7 H 2.466725 0.000000 8 H 4.288429 5.190123 0.000000 9 C 3.801265 3.256370 4.182603 0.000000 10 H 4.373348 3.154927 4.796645 1.098187 0.000000 11 H 3.307676 3.013095 4.703703 1.098207 1.848111 12 C 4.194985 4.182873 3.256081 1.327963 2.132340 13 H 4.111025 4.703870 3.012962 2.131755 3.120871 14 H 3.863368 3.852833 1.851311 3.123269 3.391410 15 H 3.116083 1.851311 3.852829 2.614119 2.442952 16 H 5.009039 4.796989 3.154512 2.132341 2.515778 11 12 13 14 15 11 H 0.000000 12 C 2.131755 0.000000 13 H 2.513864 1.098207 0.000000 14 H 3.821576 2.614210 3.012555 0.000000 15 H 3.012330 3.123342 3.821636 2.199746 0.000000 16 H 3.120872 1.098187 1.848111 2.443044 3.391602 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): 4.0571884 2.9001003 1.9861585 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 137.1452727389 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) = 0.812715262428E-01 A.U. after 10 cycles Convg = 0.2897D-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= 48 RMS=5.27D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.49D-08 Max=3.48D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.78D-09 Max=3.78D-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 -0.001488956 0.000001303 0.000306279 2 6 -0.001309503 0.000127674 0.000085379 3 6 -0.001309767 -0.000123800 0.000085318 4 6 -0.001488672 0.000003058 0.000306121 5 1 -0.000176836 -0.000008275 0.000070505 6 1 -0.000176746 0.000008782 0.000070449 7 1 -0.000167059 0.000001184 0.000036778 8 1 -0.000167106 -0.000000702 0.000036796 9 6 0.002728334 -0.000006631 -0.000374618 10 1 0.000272710 0.000002050 -0.000053076 11 1 0.000179420 0.000004007 0.000000614 12 6 0.002727824 -0.000001391 -0.000374654 13 1 0.000179322 -0.000004573 0.000000622 14 1 -0.000037740 0.000027880 -0.000071738 15 1 -0.000037850 -0.000027751 -0.000071702 16 1 0.000272625 -0.000002816 -0.000053074 ------------------------------------------------------------------- Cartesian Forces: Max 0.002728334 RMS 0.000701595 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 4.73802 # 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 -1.295016 0.726188 -0.261431 2 6 0 -0.633312 1.501415 0.603087 3 6 0 -0.637727 -1.499712 0.602935 4 6 0 -1.297186 -0.722455 -0.261473 5 1 0 -1.889654 1.187892 -1.070279 6 1 0 -1.893281 -1.182327 -1.070293 7 1 0 -0.664533 -2.594972 0.535250 8 1 0 -0.656827 2.596754 0.535464 9 6 0 1.839106 -0.666466 -0.356883 10 1 0 2.231655 -1.260870 0.478944 11 1 0 1.442519 -1.259003 -1.192163 12 6 0 1.840973 0.661293 -0.356917 13 1 0 1.446058 1.254899 -1.192230 14 1 0 -0.033555 1.101040 1.430973 15 1 0 -0.036686 -1.101186 1.430783 16 1 0 2.235190 1.254635 0.478880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336495 0.000000 3 C 2.476649 3.001131 0.000000 4 C 1.448644 2.476649 1.336495 0.000000 5 H 1.104989 2.115855 3.404436 2.157455 0.000000 6 H 2.157454 3.404437 2.115855 1.104989 2.370222 7 H 3.473084 4.097067 1.097676 2.131042 4.288206 8 H 2.131042 1.097676 4.097066 3.473084 2.466407 9 C 3.430935 3.425508 2.783928 3.138243 4.225071 10 H 4.115089 3.981666 2.881974 3.645659 5.038027 11 H 3.507326 3.892544 2.758213 2.942796 4.135882 12 C 3.138113 2.783792 3.425670 3.431022 3.834549 13 H 2.942687 2.758208 3.892642 3.507367 3.338612 14 H 2.143835 1.097910 2.795458 2.790389 3.115912 15 H 2.790390 2.795456 1.097910 2.143835 3.863765 16 H 3.645499 2.881776 3.981893 4.115178 4.406663 6 7 8 9 10 6 H 0.000000 7 H 2.466406 0.000000 8 H 4.288208 5.191731 0.000000 9 C 3.834812 3.283785 4.204113 0.000000 10 H 4.406972 3.189185 4.819521 1.098188 0.000000 11 H 3.338906 3.034540 4.717923 1.098213 1.848063 12 C 4.225221 4.204377 3.283497 1.327761 2.132137 13 H 4.135955 4.718081 3.034406 2.131651 3.120750 14 H 3.863765 3.854991 1.851368 3.134863 3.408248 15 H 3.115912 1.851369 3.854987 2.627419 2.465131 16 H 5.038154 4.819859 3.188768 2.132138 2.515507 11 12 13 14 15 11 H 0.000000 12 C 2.131651 0.000000 13 H 2.513905 1.098214 0.000000 14 H 3.824844 2.627505 3.015646 0.000000 15 H 3.015427 3.134934 3.824900 2.202228 0.000000 16 H 3.120751 1.098188 1.848063 2.465213 3.408436 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): 4.0584953 2.8490292 1.9607833 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 136.8703242825 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) = 0.809102324567E-01 A.U. after 10 cycles Convg = 0.2522D-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= 46 RMS=5.18D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.45D-08 Max=3.50D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.74D-09 Max=3.77D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.08 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 -0.001451992 0.000003270 0.000308962 2 6 -0.001108952 0.000084933 -0.000005268 3 6 -0.001109097 -0.000081663 -0.000005333 4 6 -0.001451805 0.000000972 0.000308869 5 1 -0.000174021 -0.000007662 0.000076427 6 1 -0.000173957 0.000008161 0.000076393 7 1 -0.000136886 0.000001387 0.000023679 8 1 -0.000136922 -0.000000990 0.000023692 9 6 0.002484737 -0.000008653 -0.000284285 10 1 0.000253377 0.000002585 -0.000048239 11 1 0.000161470 0.000004278 0.000008244 12 6 0.002484281 0.000001365 -0.000284324 13 1 0.000161380 -0.000004788 0.000008252 14 1 -0.000027414 0.000022736 -0.000079425 15 1 -0.000027497 -0.000022638 -0.000079406 16 1 0.000253298 -0.000003293 -0.000048237 ------------------------------------------------------------------- Cartesian Forces: Max 0.002484737 RMS 0.000640629 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 4.98740 # 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 -1.306769 0.726258 -0.258806 2 6 0 -0.641923 1.502008 0.602617 3 6 0 -0.646339 -1.500280 0.602464 4 6 0 -1.308939 -0.722490 -0.258849 5 1 0 -1.907286 1.187599 -1.063564 6 1 0 -1.910909 -1.181983 -1.063579 7 1 0 -0.676983 -2.595566 0.536790 8 1 0 -0.669278 2.597384 0.537004 9 6 0 1.858818 -0.666406 -0.358917 10 1 0 2.255570 -1.260773 0.474955 11 1 0 1.456878 -1.259043 -1.191574 12 6 0 1.860680 0.661176 -0.358951 13 1 0 1.460409 1.254895 -1.191641 14 1 0 -0.033953 1.102011 1.424682 15 1 0 -0.037089 -1.102155 1.424492 16 1 0 2.259098 1.254470 0.474891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336359 0.000000 3 C 2.476979 3.002291 0.000000 4 C 1.448750 2.476979 1.336359 0.000000 5 H 1.105030 2.115692 3.404457 2.157319 0.000000 6 H 2.157319 3.404458 2.115692 1.105030 2.369585 7 H 3.473343 4.098252 1.097681 2.130920 4.288020 8 H 2.130921 1.097681 4.098251 3.473344 2.466166 9 C 3.459837 3.446776 2.809877 3.169833 4.256454 10 H 4.144509 4.005586 2.914567 3.678850 5.068623 11 H 3.528345 3.904802 2.774939 2.967761 4.161735 12 C 3.169700 2.809739 3.446934 3.459919 3.869260 13 H 2.967644 2.774928 3.904892 3.528376 3.370802 14 H 2.143684 1.097915 2.796958 2.790818 3.115777 15 H 2.790819 2.796956 1.097915 2.143684 3.864069 16 H 3.678685 2.914362 4.005806 4.144591 4.441854 6 7 8 9 10 6 H 0.000000 7 H 2.466165 0.000000 8 H 4.288021 5.192956 0.000000 9 C 3.869523 3.309717 4.224485 0.000000 10 H 4.442166 3.222633 4.841897 1.098192 0.000000 11 H 3.371098 3.053996 4.730808 1.098222 1.848035 12 C 4.256597 4.224742 3.309430 1.327583 2.131953 13 H 4.161797 4.730958 3.053860 2.131562 3.120642 14 H 3.864069 3.856671 1.851419 3.145013 3.424419 15 H 3.115777 1.851419 3.856668 2.639107 2.486577 16 H 5.068742 4.842228 3.222213 2.131953 2.515245 11 12 13 14 15 11 H 0.000000 12 C 2.131562 0.000000 13 H 2.513940 1.098222 0.000000 14 H 3.826479 2.639189 3.016892 0.000000 15 H 3.016678 3.145081 3.826530 2.204168 0.000000 16 H 3.120643 1.098192 1.848034 2.486650 3.424602 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): 4.0612950 2.7995613 1.9358547 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 136.6035997643 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) = 0.805778779562E-01 A.U. after 10 cycles Convg = 0.2973D-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=4.24D-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=3.52D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.70D-09 Max=3.75D-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 -0.001408871 0.000006663 0.000311700 2 6 -0.000952240 0.000056642 -0.000077230 3 6 -0.000952304 -0.000053833 -0.000077297 4 6 -0.001408760 -0.000002556 0.000311655 5 1 -0.000169937 -0.000007718 0.000081981 6 1 -0.000169889 0.000008203 0.000081964 7 1 -0.000114546 0.000001491 0.000013760 8 1 -0.000114575 -0.000001158 0.000013767 9 6 0.002282268 -0.000010484 -0.000213341 10 1 0.000237499 0.000003266 -0.000045362 11 1 0.000145507 0.000004765 0.000015376 12 6 0.002281864 0.000003803 -0.000213381 13 1 0.000145424 -0.000005225 0.000015383 14 1 -0.000019401 0.000019896 -0.000086810 15 1 -0.000019467 -0.000019827 -0.000086805 16 1 0.000237425 -0.000003928 -0.000045359 ------------------------------------------------------------------- Cartesian Forces: Max 0.002282268 RMS 0.000591197 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 5.23680 # 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 -1.319038 0.726319 -0.255985 2 6 0 -0.649926 1.502489 0.601567 3 6 0 -0.654342 -1.500737 0.601414 4 6 0 -1.321207 -0.722516 -0.256028 5 1 0 -1.926041 1.187360 -1.056084 6 1 0 -1.929661 -1.181689 -1.056100 7 1 0 -0.688320 -2.596036 0.537547 8 1 0 -0.680616 2.597889 0.537762 9 6 0 1.878369 -0.666357 -0.360545 10 1 0 2.279959 -1.260683 0.471045 11 1 0 1.470728 -1.259080 -1.190380 12 6 0 1.880228 0.661069 -0.360579 13 1 0 1.474253 1.254888 -1.190447 14 1 0 -0.033480 1.102811 1.417467 15 1 0 -0.036619 -1.102956 1.417275 16 1 0 2.283479 1.254312 0.470980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336243 0.000000 3 C 2.477244 3.003230 0.000000 4 C 1.448837 2.477244 1.336243 0.000000 5 H 1.105066 2.115558 3.404466 2.157207 0.000000 6 H 2.157206 3.404467 2.115558 1.105066 2.369051 7 H 3.473549 4.099205 1.097686 2.130818 4.287855 8 H 2.130819 1.097685 4.099204 3.473550 2.465972 9 C 3.489111 3.467250 2.834816 3.201775 4.288773 10 H 4.174869 4.029439 2.946989 3.713039 5.100537 11 H 3.549324 3.915930 2.790134 2.992627 4.188215 12 C 3.201640 2.834676 3.467403 3.489187 3.904919 13 H 2.992504 2.790117 3.916012 3.549347 3.403617 14 H 2.143559 1.097925 2.798191 2.791172 3.115669 15 H 2.791173 2.798190 1.097926 2.143559 3.864320 16 H 3.712868 2.946780 4.029653 4.174944 4.478445 6 7 8 9 10 6 H 0.000000 7 H 2.465972 0.000000 8 H 4.287857 5.193931 0.000000 9 C 3.905183 3.334385 4.243897 0.000000 10 H 4.478762 3.255499 4.863952 1.098199 0.000000 11 H 3.403919 3.071591 4.742463 1.098233 1.848022 12 C 4.288911 4.244150 3.334098 1.327427 2.131787 13 H 4.188267 4.742605 3.071452 2.131485 3.120547 14 H 3.864320 3.858049 1.851465 3.153798 3.440032 15 H 3.115669 1.851466 3.858047 2.649234 2.507342 16 H 5.100649 4.864279 3.255076 2.131787 2.514998 11 12 13 14 15 11 H 0.000000 12 C 2.131485 0.000000 13 H 2.513970 1.098233 0.000000 14 H 3.826490 2.649313 3.016222 0.000000 15 H 3.016013 3.153863 3.826535 2.205769 0.000000 16 H 3.120548 1.098199 1.848022 2.507407 3.440210 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): 4.0653513 2.7517562 1.9114028 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 136.3450323467 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) = 0.802690487606E-01 A.U. after 10 cycles Convg = 0.3224D-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=3.53D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.66D-09 Max=3.74D-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 -0.001362663 0.000010821 0.000314065 2 6 -0.000828062 0.000036921 -0.000134798 3 6 -0.000828065 -0.000034478 -0.000134866 4 6 -0.001362612 -0.000006862 0.000314060 5 1 -0.000164875 -0.000008156 0.000087069 6 1 -0.000164835 0.000008629 0.000087067 7 1 -0.000097587 0.000001577 0.000006149 8 1 -0.000097611 -0.000001292 0.000006153 9 6 0.002111335 -0.000012349 -0.000156947 10 1 0.000224354 0.000004138 -0.000044187 11 1 0.000131208 0.000005492 0.000022299 12 6 0.002110981 0.000006178 -0.000156986 13 1 0.000131131 -0.000005908 0.000022306 14 1 -0.000013464 0.000018411 -0.000093597 15 1 -0.000013522 -0.000018363 -0.000093604 16 1 0.000224286 -0.000004761 -0.000044183 ------------------------------------------------------------------- Cartesian Forces: Max 0.002111335 RMS 0.000550230 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 5.48621 # 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 -1.331718 0.726374 -0.252984 2 6 0 -0.657385 1.502898 0.599988 3 6 0 -0.661801 -1.501124 0.599835 4 6 0 -1.333886 -0.722534 -0.253027 5 1 0 -1.945750 1.187157 -1.047896 6 1 0 -1.949368 -1.181428 -1.047911 7 1 0 -0.698732 -2.596427 0.537614 8 1 0 -0.691029 2.598309 0.537829 9 6 0 1.897732 -0.666316 -0.361805 10 1 0 2.304837 -1.260603 0.467138 11 1 0 1.483937 -1.259112 -1.188553 12 6 0 1.899588 0.660972 -0.361840 13 1 0 1.487454 1.254879 -1.188620 14 1 0 -0.032191 1.103504 1.409365 15 1 0 -0.035331 -1.103653 1.409172 16 1 0 2.308351 1.254162 0.467073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336142 0.000000 3 C 2.477466 3.004025 0.000000 4 C 1.448909 2.477466 1.336142 0.000000 5 H 1.105098 2.115443 3.404467 2.157107 0.000000 6 H 2.157107 3.404468 2.115443 1.105098 2.368588 7 H 3.473718 4.100007 1.097690 2.130730 4.287703 8 H 2.130730 1.097690 4.100006 3.473719 2.465807 9 C 3.518633 3.486998 2.858823 3.233938 4.321856 10 H 4.206089 4.053313 2.979329 3.748129 5.133649 11 H 3.570064 3.925918 2.803764 3.017160 4.215065 12 C 3.233800 2.858681 3.487146 3.518705 3.941341 13 H 3.017029 2.803742 3.925994 3.570079 3.436755 14 H 2.143456 1.097941 2.799256 2.791483 3.115580 15 H 2.791483 2.799256 1.097941 2.143456 3.864543 16 H 3.747952 2.979115 4.053521 4.206158 4.516304 6 7 8 9 10 6 H 0.000000 7 H 2.465806 0.000000 8 H 4.287704 5.194742 0.000000 9 C 3.941606 3.357962 4.262488 0.000000 10 H 4.516625 3.287981 4.885838 1.098207 0.000000 11 H 3.437062 3.087411 4.752954 1.098247 1.848024 12 C 4.321989 4.262737 3.357674 1.327290 2.131638 13 H 4.215109 4.753089 3.087268 2.131418 3.120465 14 H 3.864543 3.859238 1.851509 3.161315 3.455213 15 H 3.115580 1.851509 3.859236 2.657886 2.527539 16 H 5.133756 4.886160 3.287555 2.131639 2.514768 11 12 13 14 15 11 H 0.000000 12 C 2.131418 0.000000 13 H 2.513994 1.098247 0.000000 14 H 3.824889 2.657963 3.013597 0.000000 15 H 3.013390 3.161375 3.824928 2.207159 0.000000 16 H 3.120465 1.098207 1.848024 2.527597 3.455386 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): 4.0704937 2.7056165 1.8874467 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 136.0944800711 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) = 0.799797960231E-01 A.U. after 10 cycles Convg = 0.3490D-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=3.54D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.62D-09 Max=3.73D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.05 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 -0.001315270 0.000015327 0.000315818 2 6 -0.000727933 0.000022163 -0.000181363 3 6 -0.000727893 -0.000020012 -0.000181430 4 6 -0.001315260 -0.000011515 0.000315839 5 1 -0.000159112 -0.000008796 0.000091666 6 1 -0.000159076 0.000009254 0.000091674 7 1 -0.000084353 0.000001684 0.000000235 8 1 -0.000084375 -0.000001436 0.000000236 9 6 0.001964523 -0.000014440 -0.000111370 10 1 0.000213326 0.000005253 -0.000044554 11 1 0.000118288 0.000006496 0.000029309 12 6 0.001964218 0.000008705 -0.000111405 13 1 0.000118217 -0.000006872 0.000029317 14 1 -0.000009254 0.000017675 -0.000099704 15 1 -0.000009307 -0.000017640 -0.000099720 16 1 0.000213262 -0.000005845 -0.000044550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964523 RMS 0.000515510 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 5.73562 # 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 -1.344722 0.726423 -0.249820 2 6 0 -0.664355 1.503256 0.597925 3 6 0 -0.668772 -1.501462 0.597771 4 6 0 -1.346891 -0.722545 -0.249863 5 1 0 -1.966265 1.186979 -1.039047 6 1 0 -1.969881 -1.181191 -1.039060 7 1 0 -0.708358 -2.596761 0.537071 8 1 0 -0.700656 2.598673 0.537286 9 6 0 1.916891 -0.666283 -0.362727 10 1 0 2.330245 -1.260533 0.463157 11 1 0 1.496379 -1.259140 -1.186057 12 6 0 1.918743 0.660883 -0.362762 13 1 0 1.499890 1.254868 -1.186124 14 1 0 -0.030152 1.104127 1.400419 15 1 0 -0.033294 -1.104281 1.400223 16 1 0 2.333752 1.254021 0.463091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336054 0.000000 3 C 2.477658 3.004721 0.000000 4 C 1.448970 2.477658 1.336053 0.000000 5 H 1.105127 2.115343 3.404464 2.157016 0.000000 6 H 2.157016 3.404464 2.115343 1.105127 2.368173 7 H 3.473861 4.100705 1.097694 2.130651 4.287560 8 H 2.130651 1.097694 4.100705 3.473861 2.465658 9 C 3.548309 3.506078 2.881967 3.266217 4.355558 10 H 4.238126 4.077294 3.011689 3.784066 5.167875 11 H 3.590384 3.934742 2.815784 3.041147 4.242053 12 C 3.266076 2.881824 3.506222 3.548377 3.978369 13 H 3.041010 2.815757 3.934810 3.590391 3.469938 14 H 2.143372 1.097959 2.800210 2.791767 3.115508 15 H 2.791767 2.800209 1.097960 2.143372 3.864749 16 H 3.783884 3.011469 4.077496 4.238190 4.555333 6 7 8 9 10 6 H 0.000000 7 H 2.465658 0.000000 8 H 4.287560 5.195440 0.000000 9 C 3.978637 3.380579 4.280363 0.000000 10 H 4.555660 3.320252 4.907680 1.098216 0.000000 11 H 3.470251 3.101494 4.762310 1.098263 1.848037 12 C 4.355688 4.280608 3.380290 1.327168 2.131506 13 H 4.242090 4.762438 3.101347 2.131360 3.120395 14 H 3.864750 3.860299 1.851551 3.167651 3.470094 15 H 3.115508 1.851551 3.860298 2.665156 2.547317 16 H 5.167976 4.907997 3.319823 2.131507 2.514557 11 12 13 14 15 11 H 0.000000 12 C 2.131360 0.000000 13 H 2.514011 1.098263 0.000000 14 H 3.821673 2.665232 3.008980 0.000000 15 H 3.008775 3.167707 3.821705 2.208410 0.000000 16 H 3.120395 1.098216 1.848037 2.547370 3.470261 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): 4.0766070 2.6611144 1.8639986 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 135.8518024116 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) = 0.797072023668E-01 A.U. after 10 cycles Convg = 0.3496D-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=4.09D-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=3.55D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.57D-09 Max=3.72D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.05 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 -0.001267781 0.000019935 0.000316901 2 6 -0.000645644 0.000010292 -0.000219593 3 6 -0.000645566 -0.000008377 -0.000219660 4 6 -0.001267805 -0.000016271 0.000316942 5 1 -0.000152867 -0.000009529 0.000095796 6 1 -0.000152831 0.000009969 0.000095814 7 1 -0.000073739 0.000001826 -0.000004426 8 1 -0.000073760 -0.000001609 -0.000004427 9 6 0.001836214 -0.000016940 -0.000073792 10 1 0.000203903 0.000006678 -0.000046407 11 1 0.000106523 0.000007833 0.000036710 12 6 0.001835958 0.000011584 -0.000073823 13 1 0.000106455 -0.000008172 0.000036718 14 1 -0.000006425 0.000017340 -0.000105165 15 1 -0.000006476 -0.000017315 -0.000105188 16 1 0.000203842 -0.000007245 -0.000046402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001836214 RMS 0.000485459 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 5.98504 # 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 -1.357983 0.726468 -0.246505 2 6 0 -0.670884 1.503577 0.595412 3 6 0 -0.675300 -1.501764 0.595258 4 6 0 -1.360151 -0.722552 -0.246548 5 1 0 -1.987458 1.186821 -1.029577 6 1 0 -1.991074 -1.180972 -1.029589 7 1 0 -0.717304 -2.597055 0.535982 8 1 0 -0.709602 2.598993 0.536197 9 6 0 1.935830 -0.666257 -0.363336 10 1 0 2.356239 -1.260474 0.459018 11 1 0 1.507930 -1.259163 -1.182840 12 6 0 1.937680 0.660802 -0.363371 13 1 0 1.511436 1.254855 -1.182908 14 1 0 -0.027428 1.104698 1.390663 15 1 0 -0.030570 -1.104859 1.390465 16 1 0 2.359741 1.253889 0.458953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335975 0.000000 3 C 2.477829 3.005345 0.000000 4 C 1.449021 2.477829 1.335975 0.000000 5 H 1.105154 2.115253 3.404458 2.156931 0.000000 6 H 2.156931 3.404458 2.115253 1.105155 2.367796 7 H 3.473984 4.101326 1.097698 2.130580 4.287422 8 H 2.130580 1.097698 4.101326 3.473984 2.465522 9 C 3.578064 3.524534 2.904303 3.298530 4.389757 10 H 4.270966 4.101470 3.044177 3.820830 5.203160 11 H 3.610113 3.942353 2.826125 3.064390 4.268966 12 C 3.298388 2.904159 3.524673 3.578128 4.015872 13 H 3.064247 2.826093 3.942414 3.610113 3.502913 14 H 2.143304 1.097982 2.801081 2.792034 3.115450 15 H 2.792034 2.801080 1.097982 2.143304 3.864946 16 H 3.820643 3.043953 4.101667 4.271024 4.595472 6 7 8 9 10 6 H 0.000000 7 H 2.465521 0.000000 8 H 4.287423 5.196054 0.000000 9 C 4.016142 3.402334 4.297596 0.000000 10 H 4.595803 3.352467 4.929587 1.098228 0.000000 11 H 3.503231 3.113836 4.770525 1.098282 1.848061 12 C 4.389884 4.297838 3.402045 1.327061 2.131389 13 H 4.268997 4.770647 3.113686 2.131310 3.120336 14 H 3.864947 3.861268 1.851591 3.172882 3.484806 15 H 3.115450 1.851592 3.861267 2.671127 2.566840 16 H 5.203258 4.929900 3.352035 2.131390 2.514366 11 12 13 14 15 11 H 0.000000 12 C 2.131310 0.000000 13 H 2.514020 1.098282 0.000000 14 H 3.816816 2.671203 3.002318 0.000000 15 H 3.002115 3.172933 3.816841 2.209560 0.000000 16 H 3.120336 1.098228 1.848061 2.566889 3.484967 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): 4.0836177 2.6182100 1.8410668 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 135.6169044087 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) = 0.794490673959E-01 A.U. after 10 cycles Convg = 0.3563D-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=3.55D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.52D-09 Max=3.71D-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 -0.001220789 0.000024524 0.000317380 2 6 -0.000576710 0.000000166 -0.000251571 3 6 -0.000576596 0.000001553 -0.000251637 4 6 -0.001220837 -0.000021004 0.000317436 5 1 -0.000146298 -0.000010300 0.000099518 6 1 -0.000146262 0.000010721 0.000099542 7 1 -0.000065007 0.000002004 -0.000008166 8 1 -0.000065026 -0.000001811 -0.000008169 9 6 0.001722214 -0.000020049 -0.000042117 10 1 0.000195660 0.000008504 -0.000049790 11 1 0.000095762 0.000009586 0.000044825 12 6 0.001722011 0.000015027 -0.000042145 13 1 0.000095696 -0.000009891 0.000044835 14 1 -0.000004684 0.000017223 -0.000110063 15 1 -0.000004733 -0.000017203 -0.000110093 16 1 0.000195600 -0.000009049 -0.000049784 ------------------------------------------------------------------- Cartesian Forces: Max 0.001722214 RMS 0.000458961 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 6.23447 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371444 0.726509 -0.243052 2 6 0 -0.677005 1.503869 0.592478 3 6 0 -0.681421 -1.502037 0.592322 4 6 0 -1.373612 -0.722554 -0.243094 5 1 0 -2.009223 1.186679 -1.019520 6 1 0 -2.012839 -1.180768 -1.019529 7 1 0 -0.725646 -2.597317 0.534398 8 1 0 -0.717946 2.599280 0.534613 9 6 0 1.954539 -0.666237 -0.363649 10 1 0 2.382893 -1.260427 0.454632 11 1 0 1.518461 -1.259180 -1.178835 12 6 0 1.956385 0.660727 -0.363684 13 1 0 1.521961 1.254839 -1.178902 14 1 0 -0.024077 1.105227 1.380124 15 1 0 -0.027219 -1.105397 1.379923 16 1 0 2.386390 1.253767 0.454566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335905 0.000000 3 C 2.477983 3.005909 0.000000 4 C 1.449065 2.477983 1.335905 0.000000 5 H 1.105180 2.115172 3.404451 2.156852 0.000000 6 H 2.156852 3.404451 2.115172 1.105180 2.367449 7 H 3.474090 4.101885 1.097702 2.130514 4.287290 8 H 2.130514 1.097702 4.101885 3.474090 2.465394 9 C 3.607831 3.542395 2.925871 3.330809 4.424350 10 H 4.304616 4.125931 3.076906 3.858427 5.239479 11 H 3.629077 3.948678 2.834688 3.086691 4.295598 12 C 3.330664 2.925726 3.542530 3.607892 4.053738 13 H 3.086542 2.834652 3.948733 3.629072 3.535437 14 H 2.143251 1.098006 2.801885 2.792287 3.115403 15 H 2.792287 2.801885 1.098007 2.143251 3.865136 16 H 3.858236 3.076680 4.126123 4.304670 4.636685 6 7 8 9 10 6 H 0.000000 7 H 2.465394 0.000000 8 H 4.287291 5.196602 0.000000 9 C 4.054011 3.423295 4.314238 0.000000 10 H 4.637020 3.384768 4.951659 1.098241 0.000000 11 H 3.535761 3.124387 4.777565 1.098304 1.848096 12 C 4.424474 4.314475 3.423005 1.326966 2.131287 13 H 4.295624 4.777682 3.124234 2.131266 3.120288 14 H 3.865137 3.862161 1.851631 3.177066 3.499480 15 H 3.115403 1.851631 3.862160 2.675867 2.586278 16 H 5.239573 4.951968 3.384333 2.131287 2.514196 11 12 13 14 15 11 H 0.000000 12 C 2.131266 0.000000 13 H 2.514021 1.098304 0.000000 14 H 3.810265 2.675944 2.993532 0.000000 15 H 2.993328 3.177112 3.810283 2.210626 0.000000 16 H 3.120289 1.098241 1.848095 2.586323 3.499634 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): 4.0914830 2.5768631 1.8186586 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 135.3897625671 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) = 0.792036827837E-01 A.U. after 10 cycles Convg = 0.4438D-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=3.55D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.48D-09 Max=3.70D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.08 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 -0.001174604 0.000029043 0.000317374 2 6 -0.000517903 -0.000008833 -0.000278903 3 6 -0.000517759 0.000010387 -0.000278967 4 6 -0.001174670 -0.000025665 0.000317441 5 1 -0.000139517 -0.000011084 0.000102897 6 1 -0.000139478 0.000011485 0.000102928 7 1 -0.000057653 0.000002209 -0.000011233 8 1 -0.000057673 -0.000002037 -0.000011237 9 6 0.001619430 -0.000023998 -0.000014800 10 1 0.000188220 0.000010847 -0.000054850 11 1 0.000085939 0.000011869 0.000054013 12 6 0.001619274 0.000019276 -0.000014820 13 1 0.000085874 -0.000012142 0.000054024 14 1 -0.000003794 0.000017229 -0.000114497 15 1 -0.000003845 -0.000017212 -0.000114531 16 1 0.000188161 -0.000011372 -0.000054842 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619430 RMS 0.000435237 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 6.48390 # 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 -1.385057 0.726547 -0.239469 2 6 0 -0.682747 1.504134 0.589140 3 6 0 -0.687162 -1.502285 0.588984 4 6 0 -1.387225 -0.722553 -0.239510 5 1 0 -2.031469 1.186551 -1.008900 6 1 0 -2.035084 -1.180576 -1.008905 7 1 0 -0.733442 -2.597552 0.532356 8 1 0 -0.725743 2.599537 0.532570 9 6 0 1.972999 -0.666222 -0.363678 10 1 0 2.410292 -1.260391 0.449898 11 1 0 1.527829 -1.259191 -1.173951 12 6 0 1.974843 0.660659 -0.363713 13 1 0 1.531324 1.254820 -1.174018 14 1 0 -0.020147 1.105718 1.368823 15 1 0 -0.023289 -1.105898 1.368618 16 1 0 2.413784 1.253653 0.449832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335842 0.000000 3 C 2.478122 3.006422 0.000000 4 C 1.449102 2.478121 1.335842 0.000000 5 H 1.105204 2.115099 3.404443 2.156778 0.000000 6 H 2.156777 3.404443 2.115099 1.105204 2.367130 7 H 3.474183 4.102392 1.097706 2.130453 4.287164 8 H 2.130453 1.097706 4.102392 3.474183 2.465275 9 C 3.637551 3.559676 2.946697 3.362989 4.459243 10 H 4.339103 4.150767 3.109996 3.896881 5.276822 11 H 3.647097 3.953619 2.841341 3.107844 4.321747 12 C 3.362842 2.946551 3.559807 3.637610 4.091866 13 H 3.107689 2.841302 3.953668 3.647086 3.567270 14 H 2.143211 1.098034 2.802630 2.792528 3.115367 15 H 2.792528 2.802630 1.098034 2.143211 3.865320 16 H 3.896687 3.109767 4.150954 4.339153 4.678960 6 7 8 9 10 6 H 0.000000 7 H 2.465274 0.000000 8 H 4.287164 5.197095 0.000000 9 C 4.092140 3.443507 4.330318 0.000000 10 H 4.679299 3.417289 4.973991 1.098256 0.000000 11 H 3.567600 3.133056 4.783366 1.098331 1.848142 12 C 4.459365 4.330553 3.443216 1.326882 2.131199 13 H 4.321769 4.783477 3.132900 2.131228 3.120252 14 H 3.865321 3.862987 1.851670 3.180246 3.514246 15 H 3.115368 1.851670 3.862987 2.679427 2.605807 16 H 5.276913 4.974296 3.416852 2.131199 2.514046 11 12 13 14 15 11 H 0.000000 12 C 2.131228 0.000000 13 H 2.514014 1.098331 0.000000 14 H 3.801937 2.679505 2.982506 0.000000 15 H 2.982302 3.180287 3.801948 2.211618 0.000000 16 H 3.120252 1.098256 1.848141 2.605850 3.514395 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): 4.1001822 2.5370397 1.7967815 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 135.1704398077 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) = 0.789696716713E-01 A.U. after 10 cycles Convg = 0.4185D-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=2.97D-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=3.69D-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 -0.001129386 0.000033480 0.000317007 2 6 -0.000466924 -0.000017048 -0.000302799 3 6 -0.000466749 0.000018460 -0.000302862 4 6 -0.001129466 -0.000030241 0.000317084 5 1 -0.000132600 -0.000011870 0.000105998 6 1 -0.000132556 0.000012250 0.000106033 7 1 -0.000051339 0.000002432 -0.000013809 8 1 -0.000051360 -0.000002278 -0.000013815 9 6 0.001525599 -0.000029075 0.000009295 10 1 0.000181226 0.000013860 -0.000061834 11 1 0.000077085 0.000014834 0.000064683 12 6 0.001525493 0.000024624 0.000009283 13 1 0.000077019 -0.000015079 0.000064694 14 1 -0.000003579 0.000017311 -0.000118547 15 1 -0.000003631 -0.000017294 -0.000118584 16 1 0.000181165 -0.000014368 -0.000061826 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525599 RMS 0.000413751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 6.73332 # 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 -1.398778 0.726583 -0.235766 2 6 0 -0.688127 1.504375 0.585414 3 6 0 -0.692541 -1.502510 0.585258 4 6 0 -1.400946 -0.722550 -0.235807 5 1 0 -2.054112 1.186437 -0.997736 6 1 0 -2.057728 -1.180397 -0.997738 7 1 0 -0.740731 -2.597762 0.529883 8 1 0 -0.733033 2.599770 0.530096 9 6 0 1.991194 -0.666212 -0.363430 10 1 0 2.438531 -1.260366 0.444701 11 1 0 1.535879 -1.259196 -1.168079 12 6 0 1.993036 0.660595 -0.363465 13 1 0 1.539370 1.254799 -1.168146 14 1 0 -0.015683 1.106173 1.356775 15 1 0 -0.018823 -1.106364 1.356566 16 1 0 2.442020 1.253548 0.444635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335786 0.000000 3 C 2.478247 3.006889 0.000000 4 C 1.449135 2.478247 1.335786 0.000000 5 H 1.105226 2.115033 3.404435 2.156708 0.000000 6 H 2.156708 3.404435 2.115033 1.105226 2.366836 7 H 3.474265 4.102851 1.097709 2.130396 4.287044 8 H 2.130396 1.097709 4.102851 3.474265 2.465163 9 C 3.667163 3.576383 2.966789 3.395008 4.494346 10 H 4.374466 4.176073 3.143566 3.936232 5.315196 11 H 3.663978 3.957053 2.845918 3.127629 4.347202 12 C 3.394859 2.966643 3.576510 3.667220 4.130159 13 H 3.127469 2.845875 3.957096 3.663963 3.598170 14 H 2.143182 1.098064 2.803320 2.792758 3.115342 15 H 2.792758 2.803320 1.098064 2.143182 3.865498 16 H 3.936035 3.143335 4.176255 4.374512 4.722302 6 7 8 9 10 6 H 0.000000 7 H 2.465163 0.000000 8 H 4.287044 5.197538 0.000000 9 C 4.130435 3.462992 4.345853 0.000000 10 H 4.722644 3.450159 4.996675 1.098274 0.000000 11 H 3.598504 3.139712 4.787836 1.098363 1.848200 12 C 4.494467 4.346084 3.462701 1.326808 2.131124 13 H 4.347221 4.787942 3.139552 2.131195 3.120227 14 H 3.865498 3.863752 1.851708 3.182453 3.529242 15 H 3.115342 1.851709 3.863752 2.681844 2.625606 16 H 5.315285 4.996976 3.449721 2.131124 2.513917 11 12 13 14 15 11 H 0.000000 12 C 2.131195 0.000000 13 H 2.513997 1.098363 0.000000 14 H 3.791728 2.681924 2.969092 0.000000 15 H 2.968887 3.182488 3.791732 2.212539 0.000000 16 H 3.120228 1.098274 1.848200 2.625647 3.529384 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): 4.1097106 2.4987157 1.7754455 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 134.9590921493 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) = 0.787458735268E-01 A.U. after 10 cycles Convg = 0.4250D-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=3.54D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.37D-09 Max=3.68D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.12 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 -0.001085227 0.000037833 0.000316386 2 6 -0.000422139 -0.000024668 -0.000324156 3 6 -0.000421937 0.000025957 -0.000324217 4 6 -0.001085318 -0.000034729 0.000316470 5 1 -0.000125600 -0.000012651 0.000108860 6 1 -0.000125552 0.000013011 0.000108899 7 1 -0.000045826 0.000002665 -0.000016030 8 1 -0.000045849 -0.000002526 -0.000016037 9 6 0.001439100 -0.000035630 0.000030984 10 1 0.000174302 0.000017739 -0.000071094 11 1 0.000069347 0.000018677 0.000077297 12 6 0.001439048 0.000031431 0.000030980 13 1 0.000069275 -0.000018897 0.000077310 14 1 -0.000003904 0.000017439 -0.000122263 15 1 -0.000003957 -0.000017421 -0.000122303 16 1 0.000174235 -0.000018230 -0.000071085 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439100 RMS 0.000394147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 6.98275 # 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 -1.412567 0.726618 -0.231951 2 6 0 -0.693160 1.504595 0.581309 3 6 0 -0.697573 -1.502715 0.581152 4 6 0 -1.414735 -0.722544 -0.231990 5 1 0 -2.077073 1.186334 -0.986049 6 1 0 -2.080690 -1.180229 -0.986046 7 1 0 -0.747542 -2.597952 0.526996 8 1 0 -0.739845 2.599979 0.527208 9 6 0 2.009098 -0.666205 -0.362907 10 1 0 2.467714 -1.260353 0.438910 11 1 0 1.542443 -1.259193 -1.161085 12 6 0 2.010938 0.660536 -0.362942 13 1 0 1.545931 1.254774 -1.161151 14 1 0 -0.010723 1.106593 1.343995 15 1 0 -0.013862 -1.106797 1.343782 16 1 0 2.471199 1.253452 0.438845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335735 0.000000 3 C 2.478362 3.007314 0.000000 4 C 1.449163 2.478361 1.335735 0.000000 5 H 1.105247 2.114975 3.404427 2.156644 0.000000 6 H 2.156643 3.404427 2.114975 1.105247 2.366566 7 H 3.474337 4.103267 1.097713 2.130343 4.286931 8 H 2.130343 1.097713 4.103267 3.474337 2.465060 9 C 3.696606 3.592508 2.986145 3.426798 4.529569 10 H 4.410747 4.201945 3.177737 3.976526 5.354612 11 H 3.679513 3.958836 2.848221 3.145809 4.371743 12 C 3.426648 2.985999 3.592632 3.696660 4.168520 13 H 3.145644 2.848176 3.958873 3.679494 3.627879 14 H 2.143164 1.098096 2.803958 2.792977 3.115327 15 H 2.792977 2.803958 1.098096 2.143164 3.865669 16 H 3.976326 3.177505 4.202122 4.410790 4.766719 6 7 8 9 10 6 H 0.000000 7 H 2.465059 0.000000 8 H 4.286931 5.197937 0.000000 9 C 4.168799 3.481757 4.360843 0.000000 10 H 4.767063 3.483503 5.019800 1.098295 0.000000 11 H 3.628218 3.144189 4.790864 1.098402 1.848272 12 C 4.529690 4.361072 3.481467 1.326743 2.131063 13 H 4.371760 4.790966 3.144027 2.131168 3.120215 14 H 3.865670 3.864458 1.851746 3.183709 3.544610 15 H 3.115327 1.851747 3.864458 2.683146 2.645863 16 H 5.354700 5.020097 3.483066 2.131063 2.513808 11 12 13 14 15 11 H 0.000000 12 C 2.131168 0.000000 13 H 2.513969 1.098402 0.000000 14 H 3.779509 2.683228 2.953114 0.000000 15 H 2.952908 3.183738 3.779506 2.213392 0.000000 16 H 3.120216 1.098295 1.848272 2.645903 3.544745 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): 4.1200737 2.4618770 1.7546634 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 134.7559652688 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) = 0.785312608076E-01 A.U. after 10 cycles Convg = 0.5413D-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=3.92D-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=3.53D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.31D-09 Max=3.67D-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 -0.001042173 0.000042088 0.000315563 2 6 -0.000382447 -0.000031792 -0.000343571 3 6 -0.000382218 0.000032974 -0.000343628 4 6 -0.001042271 -0.000039116 0.000315653 5 1 -0.000118566 -0.000013418 0.000111492 6 1 -0.000118514 0.000013757 0.000111534 7 1 -0.000040950 0.000002898 -0.000017995 8 1 -0.000040974 -0.000002773 -0.000018003 9 6 0.001358810 -0.000044095 0.000050828 10 1 0.000167016 0.000022724 -0.000083076 11 1 0.000062997 0.000023644 0.000092380 12 6 0.001358813 0.000040126 0.000050833 13 1 0.000062917 -0.000023842 0.000092395 14 1 -0.000004662 0.000017587 -0.000125649 15 1 -0.000004718 -0.000017566 -0.000125690 16 1 0.000166940 -0.000023198 -0.000083065 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358813 RMS 0.000376203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 7.23217 # 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 -1.426380 0.726650 -0.228032 2 6 0 -0.697855 1.504795 0.576834 3 6 0 -0.702267 -1.502900 0.576676 4 6 0 -1.428548 -0.722537 -0.228070 5 1 0 -2.100271 1.186243 -0.973860 6 1 0 -2.103888 -1.180072 -0.973853 7 1 0 -0.753892 -2.598122 0.523710 8 1 0 -0.746197 2.600168 0.523921 9 6 0 2.026682 -0.666202 -0.362112 10 1 0 2.497943 -1.260352 0.432373 11 1 0 1.547347 -1.259181 -1.152811 12 6 0 2.028521 0.660482 -0.362146 13 1 0 1.550833 1.254746 -1.152876 14 1 0 -0.005310 1.106979 1.330502 15 1 0 -0.008448 -1.107198 1.330284 16 1 0 2.501426 1.253365 0.432309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335690 0.000000 3 C 2.478465 3.007698 0.000000 4 C 1.449188 2.478465 1.335690 0.000000 5 H 1.105267 2.114923 3.404419 2.156584 0.000000 6 H 2.156584 3.404419 2.114923 1.105267 2.366317 7 H 3.474401 4.103643 1.097716 2.130294 4.286825 8 H 2.130294 1.097716 4.103643 3.474401 2.464964 9 C 3.725809 3.608040 3.004754 3.458288 4.564814 10 H 4.447991 4.228478 3.212630 4.017805 5.395080 11 H 3.693480 3.958809 2.848032 3.162133 4.395138 12 C 3.458137 3.004609 3.608159 3.725862 4.206845 13 H 3.161965 2.847985 3.958841 3.693457 3.656131 14 H 2.143156 1.098130 2.804545 2.793184 3.115321 15 H 2.793184 2.804545 1.098131 2.143156 3.865834 16 H 4.017604 3.212398 4.228651 4.448031 4.812217 6 7 8 9 10 6 H 0.000000 7 H 2.464964 0.000000 8 H 4.286825 5.198296 0.000000 9 C 4.207124 3.499798 4.375282 0.000000 10 H 4.812563 3.517442 5.043455 1.098320 0.000000 11 H 3.656474 3.146297 4.792322 1.098449 1.848362 12 C 4.564934 4.375507 3.499509 1.326685 2.131014 13 H 4.395153 4.792420 3.146133 2.131146 3.120217 14 H 3.865835 3.865108 1.851783 3.184039 3.560501 15 H 3.115322 1.851784 3.865108 2.683363 2.666776 16 H 5.395166 5.043748 3.517006 2.131014 2.513719 11 12 13 14 15 11 H 0.000000 12 C 2.131146 0.000000 13 H 2.513930 1.098449 0.000000 14 H 3.765142 2.683447 2.934379 0.000000 15 H 2.934171 3.184063 3.765132 2.214179 0.000000 16 H 3.120217 1.098320 1.848362 2.666816 3.560629 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): 4.1312815 2.4265185 1.7344517 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 134.5613820571 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) = 0.783248837745E-01 A.U. after 10 cycles Convg = 0.5602D-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=3.52D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.25D-09 Max=3.66D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.18 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 -0.001000255 0.000046202 0.000314532 2 6 -0.000347135 -0.000038440 -0.000361379 3 6 -0.000346885 0.000039527 -0.000361431 4 6 -0.001000357 -0.000043356 0.000314623 5 1 -0.000111550 -0.000014153 0.000113859 6 1 -0.000111492 0.000014471 0.000113901 7 1 -0.000036600 0.000003122 -0.000019769 8 1 -0.000036626 -0.000003010 -0.000019777 9 6 0.001283995 -0.000054972 0.000069169 10 1 0.000158847 0.000029102 -0.000098299 11 1 0.000058464 0.000030024 0.000110491 12 6 0.001284057 0.000051218 0.000069186 13 1 0.000058371 -0.000030204 0.000110508 14 1 -0.000005766 0.000017721 -0.000128643 15 1 -0.000005825 -0.000017695 -0.000128683 16 1 0.000158757 -0.000029557 -0.000098287 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284057 RMS 0.000359802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 7.48160 # 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 -1.440172 0.726681 -0.224020 2 6 0 -0.702222 1.504975 0.572000 3 6 0 -0.706632 -1.503067 0.571841 4 6 0 -1.442339 -0.722528 -0.224057 5 1 0 -2.123614 1.186163 -0.961203 6 1 0 -2.127231 -1.179925 -0.961191 7 1 0 -0.759796 -2.598273 0.520036 8 1 0 -0.752104 2.600338 0.520245 9 6 0 2.043915 -0.666202 -0.361046 10 1 0 2.529315 -1.260364 0.424915 11 1 0 1.550419 -1.259159 -1.143080 12 6 0 2.045753 0.660431 -0.361079 13 1 0 1.553902 1.254714 -1.143145 14 1 0 0.000504 1.107332 1.316329 15 1 0 -0.002632 -1.107565 1.316108 16 1 0 2.532796 1.253286 0.424851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335649 0.000000 3 C 2.478558 3.008045 0.000000 4 C 1.449211 2.478558 1.335649 0.000000 5 H 1.105285 2.114878 3.404411 2.156530 0.000000 6 H 2.156529 3.404411 2.114878 1.105285 2.366091 7 H 3.474457 4.103981 1.097719 2.130248 4.286726 8 H 2.130248 1.097719 4.103981 3.474457 2.464877 9 C 3.754699 3.622962 3.022603 3.489399 4.599972 10 H 4.486233 4.255768 3.248360 4.060106 5.436594 11 H 3.705653 3.956808 2.845123 3.176347 4.417148 12 C 3.489247 3.022459 3.623078 3.754749 4.245016 13 H 3.176175 2.845074 3.956836 3.705627 3.682652 14 H 2.143156 1.098167 2.805082 2.793380 3.115324 15 H 2.793380 2.805082 1.098167 2.143156 3.865992 16 H 4.059904 3.248129 4.255935 4.486271 4.858786 6 7 8 9 10 6 H 0.000000 7 H 2.464877 0.000000 8 H 4.286725 5.198616 0.000000 9 C 4.245297 3.517101 4.389155 0.000000 10 H 4.859133 3.552084 5.067722 1.098351 0.000000 11 H 3.682997 3.145834 4.792075 1.098506 1.848472 12 C 4.600091 4.389377 3.516813 1.326635 2.130979 13 H 4.417161 4.792169 3.145669 2.131129 3.120233 14 H 3.865992 3.865701 1.851820 3.183479 3.577077 15 H 3.115324 1.851820 3.865702 2.682536 2.688555 16 H 5.436679 5.068011 3.551650 2.130979 2.513652 11 12 13 14 15 11 H 0.000000 12 C 2.131129 0.000000 13 H 2.513876 1.098506 0.000000 14 H 3.748495 2.682623 2.912693 0.000000 15 H 2.912483 3.183497 3.748478 2.214899 0.000000 16 H 3.120233 1.098351 1.848471 2.688594 3.577199 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): 4.1433423 2.3926398 1.7148289 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 134.3757058151 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) = 0.781258310329E-01 A.U. after 10 cycles Convg = 0.6778D-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=3.65D-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 -0.000959484 0.000050083 0.000313197 2 6 -0.000315843 -0.000044559 -0.000377626 3 6 -0.000315573 0.000045561 -0.000377672 4 6 -0.000959589 -0.000047359 0.000313288 5 1 -0.000104609 -0.000014827 0.000115861 6 1 -0.000104546 0.000015124 0.000115903 7 1 -0.000032707 0.000003327 -0.000021396 8 1 -0.000032735 -0.000003225 -0.000021406 9 6 0.001214248 -0.000068811 0.000086147 10 1 0.000149163 0.000037186 -0.000117297 11 1 0.000056342 0.000038130 0.000132164 12 6 0.001214374 0.000065257 0.000086177 13 1 0.000056231 -0.000038300 0.000132184 14 1 -0.000007133 0.000017800 -0.000131102 15 1 -0.000007193 -0.000017768 -0.000131140 16 1 0.000149055 -0.000037617 -0.000117283 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214374 RMS 0.000344914 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 7.73102 # 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 -1.453891 0.726711 -0.219929 2 6 0 -0.706274 1.505136 0.566826 3 6 0 -0.710683 -1.503216 0.566667 4 6 0 -1.456058 -0.722519 -0.219965 5 1 0 -2.146997 1.186093 -0.948123 6 1 0 -2.150613 -1.179789 -0.948106 7 1 0 -0.765268 -2.598407 0.515988 8 1 0 -0.757577 2.600489 0.516196 9 6 0 2.060765 -0.666205 -0.359714 10 1 0 2.561908 -1.260388 0.416336 11 1 0 1.551506 -1.259126 -1.131703 12 6 0 2.062602 0.660385 -0.359747 13 1 0 1.554988 1.254676 -1.131766 14 1 0 0.006651 1.107650 1.301534 15 1 0 0.003516 -1.107899 1.301309 16 1 0 2.565389 1.253217 0.416274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335613 0.000000 3 C 2.478642 3.008355 0.000000 4 C 1.449232 2.478642 1.335613 0.000000 5 H 1.105302 2.114838 3.404403 2.156481 0.000000 6 H 2.156480 3.404403 2.114838 1.105302 2.365885 7 H 3.474506 4.104283 1.097722 2.130206 4.286635 8 H 2.130206 1.097722 4.104283 3.474506 2.464799 9 C 3.783194 3.637265 3.039686 3.520049 4.634920 10 H 4.525488 4.283899 3.285029 4.103442 5.479124 11 H 3.715817 3.952685 2.839285 3.188206 4.437536 12 C 3.519897 3.039542 3.637378 3.783243 4.282905 13 H 3.188032 2.839234 3.952709 3.715788 3.707172 14 H 2.143164 1.098204 2.805569 2.793564 3.115334 15 H 2.793564 2.805570 1.098205 2.143163 3.866141 16 H 4.103240 3.284799 4.284061 4.525524 4.906390 6 7 8 9 10 6 H 0.000000 7 H 2.464799 0.000000 8 H 4.286634 5.198902 0.000000 9 C 4.283185 3.533655 4.402449 0.000000 10 H 4.906736 3.587523 5.092674 1.098387 0.000000 11 H 3.707518 3.142611 4.789997 1.098575 1.848605 12 C 4.635039 4.402668 3.533369 1.326591 2.130958 13 H 4.437549 4.790087 3.142444 2.131117 3.120266 14 H 3.866141 3.866239 1.851855 3.182089 3.594513 15 H 3.115334 1.851856 3.866240 2.680739 2.711420 16 H 5.479209 5.092958 3.587092 2.130958 2.513607 11 12 13 14 15 11 H 0.000000 12 C 2.131117 0.000000 13 H 2.513805 1.098575 0.000000 14 H 3.729458 2.680828 2.887891 0.000000 15 H 2.887679 3.182101 3.729435 2.215552 0.000000 16 H 3.120266 1.098387 1.848605 2.711460 3.594628 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): 4.1562539 2.3602380 1.6958133 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 134.1992797570 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) = 0.779332151128E-01 A.U. after 10 cycles Convg = 0.6689D-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= 44 RMS=5.10D-07 Max=2.95D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.96D-08 Max=3.49D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.13D-09 Max=3.64D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.24 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 -0.000919851 0.000053582 0.000311351 2 6 -0.000288510 -0.000050012 -0.000392042 3 6 -0.000288225 0.000050940 -0.000392080 4 6 -0.000919957 -0.000050977 0.000311443 5 1 -0.000097825 -0.000015394 0.000117333 6 1 -0.000097758 0.000015670 0.000117373 7 1 -0.000029240 0.000003498 -0.000022891 8 1 -0.000029270 -0.000003406 -0.000022901 9 6 0.001149449 -0.000086130 0.000101691 10 1 0.000137217 0.000047279 -0.000140511 11 1 0.000057393 0.000048261 0.000157790 12 6 0.001149644 0.000082762 0.000101735 13 1 0.000057257 -0.000048430 0.000157813 14 1 -0.000008673 0.000017762 -0.000132788 15 1 -0.000008735 -0.000017724 -0.000132823 16 1 0.000137084 -0.000047680 -0.000140495 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149644 RMS 0.000331575 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 7.98043 # 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 -1.467485 0.726741 -0.215779 2 6 0 -0.710034 1.505279 0.561342 3 6 0 -0.714441 -1.503347 0.561182 4 6 0 -1.469652 -0.722510 -0.215814 5 1 0 -2.170297 1.186033 -0.934689 6 1 0 -2.173913 -1.179664 -0.934668 7 1 0 -0.770324 -2.598526 0.511588 8 1 0 -0.762636 2.600623 0.511795 9 6 0 2.077203 -0.666209 -0.358129 10 1 0 2.595769 -1.260427 0.406424 11 1 0 1.550506 -1.259079 -1.118489 12 6 0 2.079041 0.660341 -0.358161 13 1 0 1.553987 1.254631 -1.118549 14 1 0 0.013035 1.107935 1.286205 15 1 0 0.009901 -1.108200 1.285976 16 1 0 2.599249 1.253157 0.406364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335580 0.000000 3 C 2.478716 3.008630 0.000000 4 C 1.449252 2.478716 1.335580 0.000000 5 H 1.105316 2.114804 3.404396 2.156437 0.000000 6 H 2.156436 3.404395 2.114804 1.105316 2.365700 7 H 3.474549 4.104549 1.097724 2.130167 4.286552 8 H 2.130167 1.097724 4.104550 3.474549 2.464729 9 C 3.811219 3.650956 3.056012 3.550156 4.669527 10 H 4.565743 4.312941 3.322717 4.147792 5.522602 11 H 3.723794 3.946334 2.830362 3.197512 4.456089 12 C 3.550004 3.055870 3.651065 3.811267 4.320371 13 H 3.197336 2.830309 3.946353 3.723763 3.729450 14 H 2.143177 1.098243 2.806007 2.793734 3.115350 15 H 2.793734 2.806007 1.098243 2.143177 3.866280 16 H 4.147590 3.322489 4.313099 4.565777 4.954946 6 7 8 9 10 6 H 0.000000 7 H 2.464729 0.000000 8 H 4.286551 5.199154 0.000000 9 C 4.320650 3.549460 4.415161 0.000000 10 H 4.955291 3.623830 5.118368 1.098429 0.000000 11 H 3.729798 3.136482 4.785996 1.098659 1.848766 12 C 4.669645 4.415377 3.549175 1.326552 2.130950 13 H 4.456102 4.786082 3.136313 2.131108 3.120315 14 H 3.866280 3.866721 1.851889 3.179971 3.612986 15 H 3.115350 1.851890 3.866722 2.678092 2.735598 16 H 5.522685 5.118647 3.623403 2.130950 2.513586 11 12 13 14 15 11 H 0.000000 12 C 2.131108 0.000000 13 H 2.513713 1.098659 0.000000 14 H 3.707982 2.678182 2.859877 0.000000 15 H 2.859664 3.179978 3.707953 2.216138 0.000000 16 H 3.120315 1.098429 1.848766 2.735637 3.613094 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): 4.1699941 2.3292963 1.6774185 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 134.0323295854 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) = 0.777461821768E-01 A.U. after 10 cycles Convg = 0.6319D-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=3.63D-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 -0.000881319 0.000056483 0.000308667 2 6 -0.000265376 -0.000054581 -0.000403985 3 6 -0.000265081 0.000055447 -0.000404010 4 6 -0.000881423 -0.000053992 0.000308754 5 1 -0.000091295 -0.000015792 0.000118029 6 1 -0.000091224 0.000016047 0.000118065 7 1 -0.000026196 0.000003619 -0.000024245 8 1 -0.000026227 -0.000003536 -0.000024255 9 6 0.001089746 -0.000107285 0.000115500 10 1 0.000122197 0.000059592 -0.000168093 11 1 0.000062484 0.000060611 0.000187408 12 6 0.001090016 0.000104086 0.000115561 13 1 0.000062317 -0.000060790 0.000187435 14 1 -0.000010294 0.000017534 -0.000133364 15 1 -0.000010357 -0.000017489 -0.000133394 16 1 0.000122033 -0.000059953 -0.000168074 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090016 RMS 0.000319868 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 8.22984 # 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 -1.480901 0.726769 -0.211593 2 6 0 -0.713539 1.505405 0.555593 3 6 0 -0.717944 -1.503461 0.555433 4 6 0 -1.483066 -0.722500 -0.211626 5 1 0 -2.193375 1.185983 -0.920998 6 1 0 -2.196989 -1.179549 -0.920972 7 1 0 -0.774993 -2.598628 0.506867 8 1 0 -0.767309 2.600740 0.507072 9 6 0 2.093219 -0.666216 -0.356316 10 1 0 2.630892 -1.260479 0.394957 11 1 0 1.547397 -1.259016 -1.103266 12 6 0 2.095056 0.660301 -0.356347 13 1 0 1.550877 1.254576 -1.103324 14 1 0 0.019527 1.108185 1.270473 15 1 0 0.016394 -1.108466 1.270241 16 1 0 2.634372 1.253108 0.394899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335550 0.000000 3 C 2.478782 3.008869 0.000000 4 C 1.449271 2.478782 1.335550 0.000000 5 H 1.105329 2.114773 3.404388 2.156398 0.000000 6 H 2.156398 3.404387 2.114773 1.105329 2.365535 7 H 3.474588 4.104782 1.097727 2.130131 4.286477 8 H 2.130131 1.097727 4.104783 3.474587 2.464667 9 C 3.838709 3.664070 3.071629 3.579654 4.703657 10 H 4.606940 4.342941 3.361472 4.193092 5.566908 11 H 3.729479 3.937724 2.818299 3.204151 4.472652 12 C 3.579502 3.071488 3.664175 3.838755 4.357271 13 H 3.203972 2.818245 3.937740 3.729446 3.749316 14 H 2.143194 1.098281 2.806393 2.793888 3.115370 15 H 2.793888 2.806394 1.098282 2.143194 3.866407 16 H 4.192891 3.361247 4.343094 4.606972 5.004321 6 7 8 9 10 6 H 0.000000 7 H 2.464667 0.000000 8 H 4.286477 5.199374 0.000000 9 C 4.357549 3.564539 4.427308 0.000000 10 H 5.004664 3.661040 5.144837 1.098477 0.000000 11 H 3.749664 3.127393 4.780039 1.098758 1.848956 12 C 4.703775 4.427520 3.564257 1.326518 2.130956 13 H 4.472664 4.780122 3.127222 2.131102 3.120382 14 H 3.866407 3.867146 1.851921 3.177285 3.632675 15 H 3.115370 1.851922 3.867147 2.674785 2.761309 16 H 5.566991 5.145112 3.660618 2.130956 2.513590 11 12 13 14 15 11 H 0.000000 12 C 2.131102 0.000000 13 H 2.513595 1.098758 0.000000 14 H 3.684110 2.674876 2.828670 0.000000 15 H 2.828458 3.177288 3.684076 2.216653 0.000000 16 H 3.120382 1.098477 1.848955 2.761349 3.632776 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): 4.1845093 2.2997680 1.6596461 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 133.8748243406 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) = 0.775639526695E-01 A.U. after 10 cycles Convg = 0.5918D-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=3.61D-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 -0.000843825 0.000058514 0.000304673 2 6 -0.000246947 -0.000057987 -0.000412397 3 6 -0.000246649 0.000058801 -0.000412407 4 6 -0.000843925 -0.000056132 0.000304754 5 1 -0.000085129 -0.000015949 0.000117635 6 1 -0.000085056 0.000016184 0.000117667 7 1 -0.000023606 0.000003671 -0.000025411 8 1 -0.000023636 -0.000003596 -0.000025422 9 6 0.001035547 -0.000132248 0.000127030 10 1 0.000103339 0.000074129 -0.000199650 11 1 0.000072467 0.000075148 0.000220433 12 6 0.001035893 0.000129210 0.000127106 13 1 0.000072263 -0.000075352 0.000220465 14 1 -0.000011906 0.000017032 -0.000132413 15 1 -0.000011967 -0.000016980 -0.000132435 16 1 0.000103136 -0.000074445 -0.000199627 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035893 RMS 0.000309883 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 8.47925 # 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 -1.494088 0.726797 -0.207400 2 6 0 -0.716848 1.505513 0.549647 3 6 0 -0.721252 -1.503559 0.549487 4 6 0 -1.496252 -0.722490 -0.207432 5 1 0 -2.216080 1.185943 -0.907176 6 1 0 -2.219692 -1.179446 -0.907146 7 1 0 -0.779321 -2.598716 0.501872 8 1 0 -0.771641 2.600841 0.502075 9 6 0 2.108824 -0.666224 -0.354312 10 1 0 2.667207 -1.260547 0.381731 11 1 0 1.542281 -1.258934 -1.085915 12 6 0 2.110661 0.660263 -0.354341 13 1 0 1.545760 1.254508 -1.085969 14 1 0 0.025957 1.108399 1.254519 15 1 0 0.022825 -1.108696 1.254284 16 1 0 2.670687 1.253070 0.381676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335522 0.000000 3 C 2.478838 3.009075 0.000000 4 C 1.449289 2.478838 1.335522 0.000000 5 H 1.105339 2.114746 3.404379 2.156365 0.000000 6 H 2.156365 3.404378 2.114746 1.105339 2.365391 7 H 3.474621 4.104982 1.097729 2.130100 4.286412 8 H 2.130100 1.097729 4.104983 3.474621 2.464615 9 C 3.865626 3.676685 3.086635 3.608507 4.737191 10 H 4.648976 4.373912 3.401301 4.239223 5.611869 11 H 3.732888 3.926945 2.803206 3.208145 4.487165 12 C 3.608356 3.086495 3.676786 3.865671 4.393478 13 H 3.207965 2.803148 3.926957 3.732853 3.766711 14 H 2.143213 1.098319 2.806726 2.794025 3.115392 15 H 2.794025 2.806727 1.098319 2.143213 3.866519 16 H 4.239023 3.401078 4.374060 4.649007 5.054318 6 7 8 9 10 6 H 0.000000 7 H 2.464615 0.000000 8 H 4.286412 5.199562 0.000000 9 C 4.393755 3.578961 4.438940 0.000000 10 H 5.054657 3.699146 5.172086 1.098531 0.000000 11 H 3.767057 3.115433 4.772192 1.098872 1.849174 12 C 4.737307 4.439149 3.578681 1.326488 2.130975 13 H 4.487175 4.772272 3.115260 2.131097 3.120463 14 H 3.866519 3.867512 1.851950 3.174265 3.653746 15 H 3.115392 1.851951 3.867513 2.671097 2.788757 16 H 5.611951 5.172355 3.698730 2.130975 2.513619 11 12 13 14 15 11 H 0.000000 12 C 2.131097 0.000000 13 H 2.513445 1.098872 0.000000 14 H 3.658023 2.671188 2.794465 0.000000 15 H 2.794253 3.174264 3.657984 2.217097 0.000000 16 H 3.120462 1.098531 1.849174 2.788795 3.653841 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): 4.1997039 2.2715573 1.6424762 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 133.7263008090 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) = 0.773858970113E-01 A.U. after 10 cycles Convg = 0.5741D-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=3.81D-06 Max=2.45D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.04D-07 Max=2.89D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.81D-08 Max=3.44D-07 LinEq1: Iter= 8 NonCon= 0 RMS=5.98D-09 Max=3.60D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.37 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 -0.000807260 0.000059384 0.000298791 2 6 -0.000233965 -0.000059931 -0.000415821 3 6 -0.000233671 0.000060707 -0.000415813 4 6 -0.000807353 -0.000057106 0.000298864 5 1 -0.000079430 -0.000015791 0.000115804 6 1 -0.000079357 0.000016007 0.000115828 7 1 -0.000021526 0.000003640 -0.000026310 8 1 -0.000021558 -0.000003570 -0.000026320 9 6 0.000987484 -0.000160364 0.000135478 10 1 0.000080146 0.000090554 -0.000233923 11 1 0.000087932 0.000091450 0.000255339 12 6 0.000987909 0.000157464 0.000135572 13 1 0.000087686 -0.000091696 0.000255378 14 1 -0.000013440 0.000016182 -0.000129481 15 1 -0.000013498 -0.000016124 -0.000129494 16 1 0.000079900 -0.000090806 -0.000233893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987909 RMS 0.000301649 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 8.72867 # 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 -1.507011 0.726825 -0.203231 2 6 0 -0.720047 1.505604 0.543589 3 6 0 -0.724449 -1.503639 0.543430 4 6 0 -1.509175 -0.722481 -0.203262 5 1 0 -2.238262 1.185913 -0.893376 6 1 0 -2.241872 -1.179353 -0.893343 7 1 0 -0.783382 -2.598788 0.496668 8 1 0 -0.775705 2.600926 0.496869 9 6 0 2.124071 -0.666233 -0.352175 10 1 0 2.704563 -1.260629 0.366583 11 1 0 1.535423 -1.258832 -1.066401 12 6 0 2.125907 0.660227 -0.352202 13 1 0 1.538901 1.254425 -1.066451 14 1 0 0.032117 1.108575 1.238570 15 1 0 0.028984 -1.108886 1.238334 16 1 0 2.708043 1.253043 0.366532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335496 0.000000 3 C 2.478885 3.009246 0.000000 4 C 1.449307 2.478885 1.335496 0.000000 5 H 1.105346 2.114721 3.404368 2.156337 0.000000 6 H 2.156337 3.404368 2.114721 1.105346 2.365269 7 H 3.474651 4.105149 1.097730 2.130072 4.286357 8 H 2.130072 1.097730 4.105149 3.474651 2.464573 9 C 3.891985 3.688939 3.101197 3.636731 4.770040 10 H 4.691697 4.405829 3.442158 4.286013 5.657259 11 H 3.734206 3.914246 2.785409 3.209712 4.499712 12 C 3.636581 3.101058 3.689038 3.892028 4.428904 13 H 3.209531 2.785349 3.914254 3.734169 3.781747 14 H 2.143231 1.098354 2.807004 2.794141 3.115412 15 H 2.794141 2.807005 1.098354 2.143231 3.866612 16 H 4.285816 3.441938 4.405972 4.691725 5.104685 6 7 8 9 10 6 H 0.000000 7 H 2.464573 0.000000 8 H 4.286356 5.199720 0.000000 9 C 4.429177 3.592852 4.450158 0.000000 10 H 5.105021 3.738094 5.200082 1.098586 0.000000 11 H 3.782092 3.100890 4.762652 1.098999 1.849415 12 C 4.770155 4.450362 3.592574 1.326461 2.131005 13 H 4.499721 4.762729 3.100715 2.131089 3.120553 14 H 3.866613 3.867816 1.851975 3.171227 3.676337 15 H 3.115412 1.851975 3.867817 2.667405 2.818102 16 H 5.657340 5.200345 3.737684 2.131005 2.513674 11 12 13 14 15 11 H 0.000000 12 C 2.131089 0.000000 13 H 2.513260 1.098999 0.000000 14 H 3.630074 2.667495 2.757679 0.000000 15 H 2.757470 3.171223 3.630031 2.217463 0.000000 16 H 3.120553 1.098586 1.849415 2.818138 3.676426 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): 4.2154317 2.2444999 1.6258570 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 133.5856759420 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) = 0.772116407386E-01 A.U. after 10 cycles Convg = 0.7124D-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=3.80D-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=3.42D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.02D-09 Max=3.58D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.42 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 -0.000771478 0.000058835 0.000290390 2 6 -0.000227293 -0.000060166 -0.000412490 3 6 -0.000227009 0.000060921 -0.000412462 4 6 -0.000771558 -0.000056657 0.000290450 5 1 -0.000074262 -0.000015261 0.000112209 6 1 -0.000074192 0.000015459 0.000112225 7 1 -0.000020038 0.000003516 -0.000026816 8 1 -0.000020069 -0.000003451 -0.000026826 9 6 0.000946329 -0.000190075 0.000139840 10 1 0.000052696 0.000108012 -0.000268547 11 1 0.000108866 0.000108561 0.000289448 12 6 0.000946831 0.000187294 0.000139954 13 1 0.000108576 -0.000108866 0.000289496 14 1 -0.000014875 0.000014938 -0.000124180 15 1 -0.000014929 -0.000014873 -0.000124181 16 1 0.000052403 -0.000108188 -0.000268510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946831 RMS 0.000295016 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 8.97809 # 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 -1.519656 0.726852 -0.199121 2 6 0 -0.723251 1.505677 0.537529 3 6 0 -0.727652 -1.503702 0.537370 4 6 0 -1.521818 -0.722472 -0.199151 5 1 0 -2.259786 1.185892 -0.879774 6 1 0 -2.263392 -1.179273 -0.879738 7 1 0 -0.787277 -2.598846 0.491340 8 1 0 -0.779604 2.600997 0.491539 9 6 0 2.139058 -0.666242 -0.349978 10 1 0 2.742729 -1.260725 0.349435 11 1 0 1.527272 -1.258709 -1.044814 12 6 0 2.140895 0.660192 -0.350003 13 1 0 1.530750 1.254326 -1.044859 14 1 0 0.037763 1.108711 1.222894 15 1 0 0.034629 -1.109036 1.222658 16 1 0 2.746210 1.253026 0.349389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335471 0.000000 3 C 2.478923 3.009382 0.000000 4 C 1.449326 2.478923 1.335471 0.000000 5 H 1.105349 2.114698 3.404357 2.156316 0.000000 6 H 2.156315 3.404356 2.114698 1.105349 2.365168 7 H 3.474677 4.105282 1.097732 2.130048 4.286312 8 H 2.130048 1.097732 4.105283 3.474677 2.464540 9 C 3.917864 3.701043 3.115566 3.664414 4.802178 10 H 4.734903 4.438624 3.483950 4.333247 5.702810 11 H 3.733821 3.900064 2.765504 3.209306 4.510556 12 C 3.664265 3.115428 3.701139 3.917906 4.463520 13 H 3.209123 2.765438 3.900069 3.733781 3.794745 14 H 2.143245 1.098386 2.807224 2.794234 3.115430 15 H 2.794234 2.807224 1.098386 2.143245 3.866685 16 H 4.333051 3.483732 4.438761 4.734929 5.155127 6 7 8 9 10 6 H 0.000000 7 H 2.464540 0.000000 8 H 4.286311 5.199848 0.000000 9 C 4.463789 3.606413 4.461120 0.000000 10 H 5.155459 3.777784 5.228759 1.098639 0.000000 11 H 3.795088 3.084294 4.751777 1.099135 1.849668 12 C 4.802291 4.461320 3.606138 1.326436 2.131042 13 H 4.510563 4.751850 3.084116 2.131075 3.120646 14 H 3.866685 3.868054 1.851995 3.168569 3.700540 15 H 3.115430 1.851996 3.868055 2.664183 2.849444 16 H 5.702889 5.229015 3.777379 2.131042 2.513753 11 12 13 14 15 11 H 0.000000 12 C 2.131074 0.000000 13 H 2.513037 1.099135 0.000000 14 H 3.600808 2.664270 2.718992 0.000000 15 H 2.718789 3.168562 3.600762 2.217749 0.000000 16 H 3.120645 1.098639 1.849668 2.849477 3.700622 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): 4.2314922 2.2183495 1.6096978 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 133.4510979269 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) = 0.770411726365E-01 A.U. after 10 cycles Convg = 0.6110D-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=2.91D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.86D-08 Max=3.40D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.06D-09 Max=3.56D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.47 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 -0.000736307 0.000056708 0.000278881 2 6 -0.000227669 -0.000058574 -0.000400606 3 6 -0.000227401 0.000059325 -0.000400556 4 6 -0.000736377 -0.000054626 0.000278930 5 1 -0.000069632 -0.000014335 0.000106628 6 1 -0.000069568 0.000014517 0.000106635 7 1 -0.000019223 0.000003304 -0.000026774 8 1 -0.000019253 -0.000003242 -0.000026784 9 6 0.000912807 -0.000218842 0.000139035 10 1 0.000021965 0.000125091 -0.000300048 11 1 0.000134260 0.000124943 0.000319020 12 6 0.000913379 0.000216159 0.000139168 13 1 0.000133929 -0.000125323 0.000319076 14 1 -0.000016248 0.000013309 -0.000116305 15 1 -0.000016292 -0.000013237 -0.000116297 16 1 0.000021629 -0.000125177 -0.000300002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913379 RMS 0.000289559 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 9.22751 # 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 -1.532033 0.726879 -0.195105 2 6 0 -0.726605 1.505733 0.531592 3 6 0 -0.731004 -1.503746 0.531434 4 6 0 -1.534194 -0.722464 -0.195134 5 1 0 -2.280544 1.185881 -0.866557 6 1 0 -2.284147 -1.179205 -0.866519 7 1 0 -0.791145 -2.598887 0.485995 8 1 0 -0.783476 2.601051 0.486192 9 6 0 2.153940 -0.666252 -0.347814 10 1 0 2.781400 -1.260830 0.330328 11 1 0 1.518460 -1.258569 -1.021402 12 6 0 2.155776 0.660158 -0.347835 13 1 0 1.521937 1.254211 -1.021440 14 1 0 0.042634 1.108805 1.207781 15 1 0 0.039499 -1.109141 1.207544 16 1 0 2.784880 1.253018 0.330288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335446 0.000000 3 C 2.478951 3.009482 0.000000 4 C 1.449345 2.478950 1.335446 0.000000 5 H 1.105350 2.114676 3.404343 2.156300 0.000000 6 H 2.156300 3.404342 2.114676 1.105350 2.365089 7 H 3.474699 4.105381 1.097732 2.130029 4.286278 8 H 2.130029 1.097732 4.105382 3.474699 2.464518 9 C 3.943416 3.713275 3.130075 3.691721 4.833647 10 H 4.778365 4.472189 3.526532 4.380673 5.748235 11 H 3.732330 3.885032 2.744358 3.207620 4.520149 12 C 3.691574 3.129938 3.713367 3.943456 4.497377 13 H 3.207436 2.744287 3.885034 3.732287 3.806248 14 H 2.143253 1.098413 2.807381 2.794299 3.115442 15 H 2.794299 2.807381 1.098414 2.143253 3.866732 16 H 4.380479 3.526317 4.472320 4.778389 5.205331 6 7 8 9 10 6 H 0.000000 7 H 2.464518 0.000000 8 H 4.286277 5.199944 0.000000 9 C 4.497642 3.619922 4.472051 0.000000 10 H 5.205657 3.818076 5.258018 1.098683 0.000000 11 H 3.806588 3.066427 4.740086 1.099270 1.849917 12 C 4.833757 4.472247 3.619650 1.326411 2.131081 13 H 4.520154 4.740156 3.066245 2.131051 3.120730 14 H 3.866733 3.868223 1.852011 3.166751 3.726383 15 H 3.115442 1.852012 3.868224 2.661982 2.882801 16 H 5.748312 5.258267 3.817677 2.131081 2.513851 11 12 13 14 15 11 H 0.000000 12 C 2.131051 0.000000 13 H 2.512783 1.099270 0.000000 14 H 3.570963 2.662066 2.679348 0.000000 15 H 2.679153 3.166742 3.570914 2.217948 0.000000 16 H 3.120730 1.098683 1.849917 2.882829 3.726458 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): 4.2476326 2.1927806 1.5938680 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 133.3199120236 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) = 0.768749018882E-01 A.U. after 10 cycles Convg = 0.6472D-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=3.38D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.09D-09 Max=3.55D-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 -0.000701614 0.000052985 0.000263876 2 6 -0.000235303 -0.000055213 -0.000378827 3 6 -0.000235053 0.000055983 -0.000378757 4 6 -0.000701665 -0.000050999 0.000263912 5 1 -0.000065493 -0.000013036 0.000099019 6 1 -0.000065432 0.000013206 0.000099018 7 1 -0.000019136 0.000003022 -0.000026026 8 1 -0.000019166 -0.000002961 -0.000026035 9 6 0.000887223 -0.000243336 0.000132163 10 1 -0.000009919 0.000139889 -0.000324248 11 1 0.000161824 0.000138621 0.000339813 12 6 0.000887849 0.000240726 0.000132314 13 1 0.000161461 -0.000139081 0.000339877 14 1 -0.000017622 0.000011371 -0.000105962 15 1 -0.000017662 -0.000011295 -0.000105945 16 1 -0.000010292 -0.000139881 -0.000324193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887849 RMS 0.000284531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 9.47694 # 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 -1.544179 0.726906 -0.191215 2 6 0 -0.730269 1.505770 0.525913 3 6 0 -0.734667 -1.503771 0.525757 4 6 0 -1.546338 -0.722457 -0.191243 5 1 0 -2.300466 1.185881 -0.853912 6 1 0 -2.304063 -1.179149 -0.853874 7 1 0 -0.795150 -2.598912 0.480763 8 1 0 -0.787486 2.601088 0.480958 9 6 0 2.168907 -0.666262 -0.345784 10 1 0 2.820213 -1.260940 0.309447 11 1 0 1.509751 -1.258419 -0.996579 12 6 0 2.170743 0.660124 -0.345802 13 1 0 1.513226 1.254086 -0.996610 14 1 0 0.046471 1.108855 1.193518 15 1 0 0.043333 -1.109198 1.193283 16 1 0 2.823693 1.253014 0.309413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335422 0.000000 3 C 2.478967 3.009544 0.000000 4 C 1.449364 2.478967 1.335422 0.000000 5 H 1.105349 2.114655 3.404326 2.156291 0.000000 6 H 2.156290 3.404326 2.114655 1.105349 2.365032 7 H 3.474718 4.105443 1.097732 2.130014 4.286255 8 H 2.130014 1.097732 4.105444 3.474717 2.464508 9 C 3.968856 3.725963 3.145115 3.718882 4.864558 10 H 4.821837 4.506381 3.569724 4.428027 5.793245 11 H 3.730497 3.869937 2.723071 3.205542 4.529095 12 C 3.718737 3.144977 3.726052 3.968892 4.530597 13 H 3.205356 2.722994 3.869935 3.730452 3.816970 14 H 2.143253 1.098436 2.807471 2.794334 3.115447 15 H 2.794334 2.807472 1.098437 2.143253 3.866753 16 H 4.427835 3.569511 4.506506 4.821858 5.254982 6 7 8 9 10 6 H 0.000000 7 H 2.464508 0.000000 8 H 4.286255 5.200006 0.000000 9 C 4.530858 3.633724 4.483229 0.000000 10 H 5.255304 3.858805 5.287738 1.098713 0.000000 11 H 3.817306 3.048283 4.728235 1.099395 1.850142 12 C 4.864664 4.483420 3.633455 1.326387 2.131115 13 H 4.529096 4.728301 3.048098 2.131016 3.120794 14 H 3.866754 3.868318 1.852022 3.166264 3.753819 15 H 3.115447 1.852023 3.868318 2.661388 2.918091 16 H 5.793319 5.287979 3.858412 2.131115 2.513957 11 12 13 14 15 11 H 0.000000 12 C 2.131016 0.000000 13 H 2.512507 1.099396 0.000000 14 H 3.541425 2.661465 2.639910 0.000000 15 H 2.639724 3.166253 3.541374 2.218055 0.000000 16 H 3.120794 1.098713 1.850141 2.918114 3.753888 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): 4.2635579 2.1674172 1.5782101 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 133.1888339358 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) = 0.767135968068E-01 A.U. after 10 cycles Convg = 0.7085D-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=3.36D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-09 Max=3.53D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000667338 0.000047812 0.000245348 2 6 -0.000249379 -0.000050337 -0.000346937 3 6 -0.000249150 0.000051141 -0.000346852 4 6 -0.000667368 -0.000045918 0.000245370 5 1 -0.000061775 -0.000011437 0.000089597 6 1 -0.000061724 0.000011592 0.000089587 7 1 -0.000019764 0.000002698 -0.000024459 8 1 -0.000019792 -0.000002635 -0.000024468 9 6 0.000868963 -0.000260084 0.000118907 10 1 -0.000039787 0.000150351 -0.000337234 11 1 0.000188073 0.000147592 0.000348219 12 6 0.000869625 0.000257526 0.000119070 13 1 0.000187690 -0.000148133 0.000348287 14 1 -0.000019032 0.000009273 -0.000093643 15 1 -0.000019058 -0.000009190 -0.000093619 16 1 -0.000040183 -0.000150252 -0.000337172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869625 RMS 0.000278996 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 9.72636 # 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 -1.556137 0.726932 -0.187484 2 6 0 -0.734405 1.505787 0.520630 3 6 0 -0.738801 -1.503775 0.520475 4 6 0 -1.558295 -0.722449 -0.187512 5 1 0 -2.319507 1.185891 -0.842014 6 1 0 -2.323100 -1.179107 -0.841976 7 1 0 -0.799472 -2.598918 0.475790 8 1 0 -0.791812 2.601108 0.475983 9 6 0 2.184162 -0.666272 -0.343994 10 1 0 2.858788 -1.261048 0.287128 11 1 0 1.501934 -1.258268 -0.970899 12 6 0 2.185998 0.660089 -0.344008 13 1 0 1.505409 1.253958 -0.970923 14 1 0 0.049047 1.108857 1.180366 15 1 0 0.045907 -1.109204 1.180133 16 1 0 2.862268 1.253008 0.287101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335397 0.000000 3 C 2.478971 3.009565 0.000000 4 C 1.449383 2.478971 1.335397 0.000000 5 H 1.105345 2.114636 3.404307 2.156288 0.000000 6 H 2.156288 3.404307 2.114636 1.105345 2.365000 7 H 3.474731 4.105465 1.097732 2.130003 4.286244 8 H 2.130003 1.097732 4.105466 3.474730 2.464510 9 C 3.994416 3.739445 3.161081 3.746148 4.895056 10 H 4.865068 4.541028 3.613310 4.475041 5.837569 11 H 3.729150 3.855628 2.702843 3.204028 4.538054 12 C 3.746004 3.160943 3.739530 3.994450 4.563339 13 H 3.203841 2.702760 3.855624 3.729102 3.827693 14 H 2.143244 1.098454 2.807491 2.794337 3.115446 15 H 2.794337 2.807491 1.098454 2.143244 3.866746 16 H 4.474851 3.613099 4.541146 4.865086 5.303791 6 7 8 9 10 6 H 0.000000 7 H 2.464510 0.000000 8 H 4.286243 5.200031 0.000000 9 C 4.563595 3.648183 4.494948 0.000000 10 H 5.304107 3.899789 5.317781 1.098723 0.000000 11 H 3.828024 3.030960 4.716940 1.099501 1.850322 12 C 4.895159 4.495134 3.647916 1.326363 2.131138 13 H 4.538052 4.717002 3.030771 2.130970 3.120831 14 H 3.866746 3.868334 1.852029 3.167566 3.782720 15 H 3.115446 1.852029 3.868334 2.662948 2.955134 16 H 5.837640 5.318014 3.899403 2.131137 2.514059 11 12 13 14 15 11 H 0.000000 12 C 2.130969 0.000000 13 H 2.512229 1.099502 0.000000 14 H 3.513133 2.663019 2.601939 0.000000 15 H 2.601764 3.167554 3.513079 2.218063 0.000000 16 H 3.120830 1.098723 1.850322 2.955150 3.782782 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): 4.2789532 2.1418936 1.5625677 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 133.0544025999 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) = 0.765581680620E-01 A.U. after 10 cycles Convg = 0.6630D-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=3.78D-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=3.51D-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 -0.000633533 0.000041505 0.000223795 2 6 -0.000267717 -0.000044359 -0.000306476 3 6 -0.000267504 0.000045214 -0.000306382 4 6 -0.000633545 -0.000039707 0.000223805 5 1 -0.000058426 -0.000009645 0.000078863 6 1 -0.000058380 0.000009792 0.000078849 7 1 -0.000020972 0.000002359 -0.000022089 8 1 -0.000021000 -0.000002292 -0.000022097 9 6 0.000856045 -0.000266513 0.000099960 10 1 -0.000064080 0.000154851 -0.000336729 11 1 0.000209054 0.000150485 0.000342673 12 6 0.000856721 0.000263991 0.000100129 13 1 0.000208668 -0.000151089 0.000342741 14 1 -0.000020415 0.000007194 -0.000080204 15 1 -0.000020435 -0.000007109 -0.000080177 16 1 -0.000064482 -0.000154678 -0.000336662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856721 RMS 0.000272121 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 9.97577 # 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 -1.567948 0.726959 -0.183945 2 6 0 -0.739140 1.505783 0.515861 3 6 0 -0.743534 -1.503755 0.515708 4 6 0 -1.570103 -0.722442 -0.183973 5 1 0 -2.337648 1.185912 -0.831014 6 1 0 -2.341234 -1.179079 -0.830977 7 1 0 -0.804268 -2.598902 0.471223 8 1 0 -0.796613 2.601107 0.471414 9 6 0 2.199870 -0.666283 -0.342534 10 1 0 2.896765 -1.261147 0.263805 11 1 0 1.495685 -1.258129 -0.944964 12 6 0 2.201706 0.660054 -0.342544 13 1 0 1.499159 1.253838 -0.944980 14 1 0 0.050208 1.108811 1.168526 15 1 0 0.047066 -1.109157 1.168296 16 1 0 2.900245 1.252995 0.263786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335372 0.000000 3 C 2.478962 3.009541 0.000000 4 C 1.449402 2.478962 1.335372 0.000000 5 H 1.105339 2.114620 3.404286 2.156294 0.000000 6 H 2.156293 3.404286 2.114620 1.105339 2.364994 7 H 3.474737 4.105443 1.097731 2.129996 4.286244 8 H 2.129996 1.097731 4.105444 3.474737 2.464525 9 C 4.020289 3.753997 3.178297 3.773724 4.925273 10 H 4.907821 4.575941 3.657061 4.521462 5.880970 11 H 3.729017 3.842871 2.684771 3.203923 4.547610 12 C 3.773582 3.178158 3.754078 4.020321 4.595744 13 H 3.203735 2.684681 3.842863 3.728965 3.839099 14 H 2.143226 1.098466 2.807436 2.794307 3.115439 15 H 2.794306 2.807437 1.098466 2.143226 3.866710 16 H 4.521275 3.656852 4.576053 4.907836 5.351505 6 7 8 9 10 6 H 0.000000 7 H 2.464525 0.000000 8 H 4.286243 5.200014 0.000000 9 C 4.595995 3.663614 4.507467 0.000000 10 H 5.351815 3.940845 5.348004 1.098714 0.000000 11 H 3.839426 3.015467 4.706852 1.099582 1.850448 12 C 4.925371 4.507647 3.663350 1.326338 2.131145 13 H 4.547603 4.706910 3.015274 2.130916 3.120835 14 H 3.866710 3.868268 1.852031 3.171011 3.812888 15 H 3.115439 1.852031 3.868268 2.667079 2.993659 16 H 5.881037 5.348229 3.940466 2.131144 2.514145 11 12 13 14 15 11 H 0.000000 12 C 2.130915 0.000000 13 H 2.511969 1.099583 0.000000 14 H 3.486925 2.667144 2.566593 0.000000 15 H 2.566429 3.170997 3.486869 2.217971 0.000000 16 H 3.120835 1.098714 1.850448 2.993669 3.812943 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): 4.2935228 2.1159377 1.5468247 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 132.9136912074 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) = 0.764093684346E-01 A.U. after 10 cycles Convg = 0.5672D-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=3.50D-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 -0.000600295 0.000034561 0.000200292 2 6 -0.000287022 -0.000037826 -0.000260842 3 6 -0.000286821 0.000038733 -0.000260750 4 6 -0.000600287 -0.000032855 0.000200298 5 1 -0.000055387 -0.000007805 0.000067573 6 1 -0.000055350 0.000007942 0.000067556 7 1 -0.000022493 0.000002028 -0.000019111 8 1 -0.000022519 -0.000001957 -0.000019118 9 6 0.000845172 -0.000262251 0.000077245 10 1 -0.000080256 0.000152978 -0.000323456 11 1 0.000221879 0.000147285 0.000324792 12 6 0.000845842 0.000259758 0.000077415 13 1 0.000221505 -0.000147927 0.000324856 14 1 -0.000021654 0.000005311 -0.000066694 15 1 -0.000021665 -0.000005223 -0.000066667 16 1 -0.000080649 -0.000152755 -0.000323389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845842 RMS 0.000263533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 10.22516 # 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 -1.579626 0.726984 -0.180626 2 6 0 -0.744540 1.505755 0.511690 3 6 0 -0.748933 -1.503710 0.511538 4 6 0 -1.581779 -0.722435 -0.180654 5 1 0 -2.354880 1.185945 -0.821014 6 1 0 -2.358462 -1.179065 -0.820978 7 1 0 -0.809641 -2.598862 0.467180 8 1 0 -0.801991 2.601085 0.467370 9 6 0 2.216114 -0.666294 -0.341460 10 1 0 2.933875 -1.261233 0.239906 11 1 0 1.491410 -1.258008 -0.919288 12 6 0 2.217950 0.660017 -0.341466 13 1 0 1.494884 1.253730 -0.919296 14 1 0 0.049902 1.108718 1.158114 15 1 0 0.046758 -1.109059 1.157888 16 1 0 2.937355 1.252971 0.239895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335348 0.000000 3 C 2.478940 3.009469 0.000000 4 C 1.449421 2.478939 1.335348 0.000000 5 H 1.105333 2.114610 3.404263 2.156307 0.000000 6 H 2.156307 3.404263 2.114610 1.105333 2.365013 7 H 3.474736 4.105375 1.097730 2.129992 4.286254 8 H 2.129992 1.097730 4.105375 3.474736 2.464553 9 C 4.046571 3.769766 3.196932 3.801710 4.955275 10 H 4.949903 4.610946 3.700764 4.567089 5.923273 11 H 3.730560 3.832175 2.669601 3.205762 4.558126 12 C 3.801570 3.196795 3.769844 4.046600 4.627887 13 H 3.205574 2.669505 3.832164 3.730506 3.851615 14 H 2.143200 1.098472 2.807308 2.794245 3.115428 15 H 2.794244 2.807308 1.098473 2.143200 3.866648 16 H 4.566904 3.700557 4.611052 4.949915 5.397942 6 7 8 9 10 6 H 0.000000 7 H 2.464553 0.000000 8 H 4.286254 5.199953 0.000000 9 C 4.628133 3.680205 4.520943 0.000000 10 H 5.398245 3.981811 5.378283 1.098690 0.000000 11 H 3.851936 3.002502 4.698415 1.099639 1.850526 12 C 4.955370 4.521118 3.679946 1.326312 2.131136 13 H 4.558117 4.698470 3.002306 2.130859 3.120814 14 H 3.866648 3.868120 1.852028 3.176770 3.844096 15 H 3.115428 1.852029 3.868121 2.673983 3.033363 16 H 5.923337 5.378500 3.981439 2.131136 2.514206 11 12 13 14 15 11 H 0.000000 12 C 2.130859 0.000000 13 H 2.511741 1.099639 0.000000 14 H 3.463371 2.674043 2.534686 0.000000 15 H 2.534534 3.176753 3.463312 2.217779 0.000000 16 H 3.120814 1.098690 1.850526 3.033368 3.844144 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): 4.3070441 2.0894410 1.5309363 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 132.7650179356 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) = 0.762675662343E-01 A.U. after 10 cycles Convg = 0.4462D-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=2.43D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.02D-07 Max=3.05D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.97D-08 Max=3.32D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.16D-09 Max=3.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.76 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 -0.000567628 0.000027614 0.000176297 2 6 -0.000303885 -0.000031336 -0.000214477 3 6 -0.000303693 0.000032292 -0.000214393 4 6 -0.000567604 -0.000026002 0.000176304 5 1 -0.000052565 -0.000006059 0.000056568 6 1 -0.000052534 0.000006191 0.000056553 7 1 -0.000023990 0.000001719 -0.000015868 8 1 -0.000024016 -0.000001644 -0.000015873 9 6 0.000832625 -0.000249861 0.000053550 10 1 -0.000088335 0.000146080 -0.000301459 11 1 0.000226346 0.000139666 0.000299267 12 6 0.000833274 0.000247404 0.000053713 13 1 0.000225994 -0.000140321 0.000299325 14 1 -0.000022639 0.000003737 -0.000054066 15 1 -0.000022644 -0.000003649 -0.000054043 16 1 -0.000088706 -0.000145832 -0.000301397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833274 RMS 0.000253507 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 10.47453 # 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 -1.591163 0.727010 -0.177549 2 6 0 -0.750599 1.505706 0.508147 3 6 0 -0.754990 -1.503642 0.507996 4 6 0 -1.593315 -0.722427 -0.177577 5 1 0 -2.371216 1.185989 -0.812059 6 1 0 -2.374792 -1.179065 -0.812023 7 1 0 -0.815614 -2.598801 0.463724 8 1 0 -0.807970 2.601042 0.463912 9 6 0 2.232881 -0.666306 -0.340787 10 1 0 2.969982 -1.261304 0.215730 11 1 0 1.489185 -1.257910 -0.894155 12 6 0 2.234716 0.659979 -0.340788 13 1 0 1.492659 1.253639 -0.894155 14 1 0 0.048182 1.108582 1.149150 15 1 0 0.045038 -1.108914 1.148926 16 1 0 2.973463 1.252936 0.215727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335326 0.000000 3 C 2.478904 3.009351 0.000000 4 C 1.449439 2.478904 1.335325 0.000000 5 H 1.105327 2.114606 3.404240 2.156329 0.000000 6 H 2.156328 3.404239 2.114606 1.105327 2.365057 7 H 3.474726 4.105262 1.097729 2.129991 4.286275 8 H 2.129991 1.097729 4.105262 3.474726 2.464592 9 C 4.073240 3.786750 3.216975 3.830086 4.985058 10 H 4.991204 4.645921 3.744271 4.611806 5.964394 11 H 3.733895 3.823696 2.657579 3.209677 4.569691 12 C 3.829947 3.216839 3.786824 4.073267 4.659763 13 H 3.209489 2.657479 3.823682 3.733839 3.865339 14 H 2.143170 1.098473 2.807111 2.794156 3.115416 15 H 2.794156 2.807111 1.098474 2.143170 3.866565 16 H 4.611624 3.744068 4.646020 4.991213 5.443015 6 7 8 9 10 6 H 0.000000 7 H 2.464592 0.000000 8 H 4.286275 5.199848 0.000000 9 C 4.660003 3.697985 4.535402 0.000000 10 H 5.443313 4.022579 5.408533 1.098660 0.000000 11 H 3.865653 2.992310 4.691777 1.099679 1.850572 12 C 4.985149 4.535571 3.697730 1.326287 2.131117 13 H 4.569679 4.691828 2.992112 2.130806 3.120780 14 H 3.866565 3.867898 1.852021 3.184815 3.876152 15 H 3.115416 1.852022 3.867898 2.683617 3.073984 16 H 5.964455 5.408741 4.022216 2.131117 2.514243 11 12 13 14 15 11 H 0.000000 12 C 2.130805 0.000000 13 H 2.511551 1.099680 0.000000 14 H 3.442654 2.683672 2.506521 0.000000 15 H 2.506379 3.184796 3.442592 2.217498 0.000000 16 H 3.120779 1.098660 1.850572 3.073985 3.876192 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): 4.3194075 2.0624696 1.5149328 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 132.6082475393 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) = 0.761327278752E-01 A.U. after 10 cycles Convg = 0.4229D-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=2.54D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.77D-06 Max=2.45D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.03D-07 Max=3.07D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.99D-08 Max=3.30D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.16D-09 Max=3.48D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.81 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 -0.000535419 0.000021271 0.000153185 2 6 -0.000315992 -0.000025391 -0.000171298 3 6 -0.000315807 0.000026381 -0.000171229 4 6 -0.000535382 -0.000019752 0.000153192 5 1 -0.000049809 -0.000004529 0.000046517 6 1 -0.000049783 0.000004654 0.000046506 7 1 -0.000025174 0.000001443 -0.000012732 8 1 -0.000025199 -0.000001363 -0.000012738 9 6 0.000815626 -0.000234064 0.000031592 10 1 -0.000091162 0.000136892 -0.000276584 11 1 0.000225191 0.000130413 0.000272057 12 6 0.000816245 0.000231655 0.000031746 13 1 0.000224864 -0.000131064 0.000272108 14 1 -0.000023346 0.000002501 -0.000042906 15 1 -0.000023347 -0.000002413 -0.000042888 16 1 -0.000091507 -0.000136636 -0.000276528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816245 RMS 0.000242767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 10.72391 # 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 -1.602536 0.727034 -0.174724 2 6 0 -0.757253 1.505637 0.505214 3 6 0 -0.761641 -1.503552 0.505065 4 6 0 -1.604685 -0.722420 -0.174751 5 1 0 -2.386677 1.186044 -0.804141 6 1 0 -2.390248 -1.179078 -0.804105 7 1 0 -0.822144 -2.598719 0.460855 8 1 0 -0.814505 2.600980 0.461042 9 6 0 2.250087 -0.666319 -0.340489 10 1 0 3.005097 -1.261365 0.191369 11 1 0 1.488805 -1.257830 -0.869575 12 6 0 2.251923 0.659942 -0.340487 13 1 0 1.492280 1.253560 -0.869568 14 1 0 0.045171 1.108411 1.141580 15 1 0 0.042028 -1.108731 1.141358 16 1 0 3.008579 1.252892 0.191373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335305 0.000000 3 C 2.478857 3.009192 0.000000 4 C 1.449455 2.478857 1.335305 0.000000 5 H 1.105320 2.114609 3.404216 2.156357 0.000000 6 H 2.156357 3.404216 2.114609 1.105320 2.365125 7 H 3.474709 4.105108 1.097728 2.129992 4.286305 8 H 2.129992 1.097728 4.105109 3.474709 2.464641 9 C 4.100197 3.804826 3.238274 3.858741 5.014559 10 H 5.031703 4.680820 3.787529 4.655599 6.004338 11 H 3.738835 3.817273 2.648493 3.215451 4.582157 12 C 3.858605 3.238140 3.804895 4.100222 4.691308 13 H 3.215264 2.648389 3.817256 3.738778 3.880096 14 H 2.143139 1.098469 2.806857 2.794046 3.115404 15 H 2.794046 2.806857 1.098470 2.143138 3.866467 16 H 4.655420 3.787330 4.680912 5.031710 5.486739 6 7 8 9 10 6 H 0.000000 7 H 2.464641 0.000000 8 H 4.286304 5.199705 0.000000 9 C 4.691542 3.716843 4.550760 0.000000 10 H 5.487030 4.063116 5.438731 1.098633 0.000000 11 H 3.880405 2.984713 4.686810 1.099712 1.850610 12 C 5.014648 4.550923 3.716593 1.326262 2.131094 13 H 4.582144 4.686858 2.984513 2.130759 3.120745 14 H 3.866467 3.867614 1.852009 3.194972 3.908951 15 H 3.115404 1.852010 3.867614 2.695760 3.115374 16 H 6.004398 5.438930 4.062762 2.131094 2.514259 11 12 13 14 15 11 H 0.000000 12 C 2.130758 0.000000 13 H 2.511393 1.099712 0.000000 14 H 3.424605 2.695812 2.481916 0.000000 15 H 2.481782 3.194950 3.424540 2.217144 0.000000 16 H 3.120745 1.098633 1.850610 3.115373 3.908984 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): 4.3306137 2.0352079 1.4988929 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 132.4444882797 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) = 0.760045716732E-01 A.U. after 10 cycles Convg = 0.4248D-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=3.77D-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=3.29D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.15D-09 Max=3.48D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.87 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 -0.000503511 0.000015899 0.000131766 2 6 -0.000322667 -0.000020246 -0.000133459 3 6 -0.000322489 0.000021256 -0.000133403 4 6 -0.000503465 -0.000014474 0.000131779 5 1 -0.000046999 -0.000003264 0.000037733 6 1 -0.000046977 0.000003384 0.000037726 7 1 -0.000025907 0.000001201 -0.000009951 8 1 -0.000025932 -0.000001120 -0.000009955 9 6 0.000793185 -0.000219615 0.000013073 10 1 -0.000092863 0.000128294 -0.000253912 11 1 0.000222466 0.000122196 0.000247957 12 6 0.000793778 0.000217273 0.000013217 13 1 0.000222160 -0.000122838 0.000248002 14 1 -0.000023798 0.000001561 -0.000033362 15 1 -0.000023796 -0.000001473 -0.000033350 16 1 -0.000093184 -0.000128033 -0.000253862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793778 RMS 0.000232061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 10.97330 # 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 -1.613713 0.727058 -0.172154 2 6 0 -0.764415 1.505553 0.502850 3 6 0 -0.768799 -1.503446 0.502702 4 6 0 -1.615860 -0.722412 -0.172181 5 1 0 -2.401288 1.186106 -0.797231 6 1 0 -2.404855 -1.179101 -0.797195 7 1 0 -0.829149 -2.598621 0.458531 8 1 0 -0.821516 2.600905 0.458716 9 6 0 2.267618 -0.666333 -0.340523 10 1 0 3.039322 -1.261417 0.166726 11 1 0 1.489925 -1.257763 -0.845343 12 6 0 2.269456 0.659904 -0.340518 13 1 0 1.493402 1.253491 -0.845329 14 1 0 0.041012 1.108217 1.135327 15 1 0 0.037870 -1.108520 1.135106 16 1 0 3.042805 1.252843 0.166737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335288 0.000000 3 C 2.478801 3.009002 0.000000 4 C 1.449471 2.478801 1.335288 0.000000 5 H 1.105315 2.114618 3.404194 2.156392 0.000000 6 H 2.156391 3.404193 2.114618 1.105315 2.365210 7 H 3.474686 4.104924 1.097726 2.129994 4.286341 8 H 2.129994 1.097726 4.104925 3.474686 2.464698 9 C 4.127302 3.823820 3.260616 3.887530 5.043689 10 H 5.071451 4.715668 3.830568 4.698522 6.043163 11 H 3.745032 3.812557 2.641859 3.222677 4.595253 12 C 3.887397 3.260485 3.823885 4.127325 4.722427 13 H 3.222492 2.641753 3.812537 3.744974 3.895569 14 H 2.143106 1.098461 2.806562 2.793923 3.115393 15 H 2.793922 2.806562 1.098461 2.143106 3.866359 16 H 4.698346 3.830373 4.715753 5.071456 5.529180 6 7 8 9 10 6 H 0.000000 7 H 2.464698 0.000000 8 H 4.286341 5.199532 0.000000 9 C 4.722657 3.736602 4.566879 0.000000 10 H 5.529466 4.103454 5.468900 1.098615 0.000000 11 H 3.895872 2.979277 4.683231 1.099745 1.850656 12 C 5.043776 4.567036 3.736357 1.326239 2.131072 13 H 4.595240 4.683275 2.979077 2.130720 3.120720 14 H 3.866359 3.867284 1.851992 3.207014 3.942489 15 H 3.115393 1.851993 3.867283 2.710127 3.157508 16 H 6.043221 5.469091 4.103109 2.131072 2.514263 11 12 13 14 15 11 H 0.000000 12 C 2.130719 0.000000 13 H 2.511257 1.099745 0.000000 14 H 3.408851 2.710178 2.460394 0.000000 15 H 2.460268 3.206987 3.408782 2.216739 0.000000 16 H 3.120719 1.098615 1.850656 3.157506 3.942514 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): 4.3407287 2.0078785 1.4829100 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 132.2754489027 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) = 0.758827382965E-01 A.U. after 10 cycles Convg = 0.5229D-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=3.28D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.15D-09 Max=3.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.92 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 -0.000471846 0.000011541 0.000112209 2 6 -0.000324519 -0.000015907 -0.000101214 3 6 -0.000324349 0.000016922 -0.000101171 4 6 -0.000471793 -0.000010209 0.000112224 5 1 -0.000044069 -0.000002256 0.000030173 6 1 -0.000044051 0.000002369 0.000030170 7 1 -0.000026190 0.000000990 -0.000007607 8 1 -0.000026213 -0.000000908 -0.000007611 9 6 0.000765862 -0.000209568 -0.000001592 10 1 -0.000096812 0.000122189 -0.000236129 11 1 0.000221530 0.000116641 0.000229283 12 6 0.000766434 0.000207307 -0.000001455 13 1 0.000221239 -0.000117281 0.000229325 14 1 -0.000024055 0.000000847 -0.000025264 15 1 -0.000024051 -0.000000761 -0.000025256 16 1 -0.000097117 -0.000121916 -0.000236084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766434 RMS 0.000221892 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 11.22271 # 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 -1.624661 0.727080 -0.169847 2 6 0 -0.772002 1.505460 0.501013 3 6 0 -0.776383 -1.503328 0.500866 4 6 0 -1.626806 -0.722403 -0.169874 5 1 0 -2.415058 1.186174 -0.791308 6 1 0 -2.418622 -1.179132 -0.791272 7 1 0 -0.836546 -2.598513 0.456700 8 1 0 -0.828920 2.600820 0.456883 9 6 0 2.285364 -0.666349 -0.340842 10 1 0 3.072788 -1.261467 0.141585 11 1 0 1.492187 -1.257704 -0.821143 12 6 0 2.287202 0.659867 -0.340832 13 1 0 1.495665 1.253426 -0.821122 14 1 0 0.035822 1.108009 1.130330 15 1 0 0.032682 -1.108293 1.130110 16 1 0 3.076272 1.252793 0.141603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335273 0.000000 3 C 2.478740 3.008791 0.000000 4 C 1.449485 2.478740 1.335273 0.000000 5 H 1.105309 2.114632 3.404173 2.156430 0.000000 6 H 2.156430 3.404173 2.114632 1.105309 2.365309 7 H 3.474659 4.104720 1.097725 2.129998 4.286383 8 H 2.129998 1.097725 4.104720 3.474659 2.464759 9 C 4.154416 3.843560 3.283794 3.916305 5.072349 10 H 5.110512 4.750524 3.873461 4.740651 6.080928 11 H 3.752105 3.809163 2.637129 3.230916 4.608687 12 C 3.916174 3.283665 3.843621 4.154438 4.753017 13 H 3.230732 2.637020 3.809140 3.752047 3.911415 14 H 2.143075 1.098448 2.806240 2.793791 3.115384 15 H 2.793791 2.806240 1.098448 2.143074 3.866246 16 H 4.740479 3.873271 4.750603 5.110515 5.570410 6 7 8 9 10 6 H 0.000000 7 H 2.464759 0.000000 8 H 4.286383 5.199339 0.000000 9 C 4.753242 3.757081 4.583614 0.000000 10 H 5.570689 4.143656 5.499090 1.098607 0.000000 11 H 3.911712 2.975508 4.680715 1.099782 1.850718 12 C 5.072434 4.583765 3.756842 1.326217 2.131055 13 H 4.608674 4.680756 2.975308 2.130687 3.120706 14 H 3.866246 3.866925 1.851970 3.220734 3.976832 15 H 3.115384 1.851971 3.866925 2.726460 3.200451 16 H 6.080985 5.499272 4.143320 2.131055 2.514263 11 12 13 14 15 11 H 0.000000 12 C 2.130687 0.000000 13 H 2.511133 1.099782 0.000000 14 H 3.394973 2.726510 2.441403 0.000000 15 H 2.441283 3.220701 3.394899 2.216304 0.000000 16 H 3.120705 1.098607 1.850718 3.200450 3.976847 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): 4.3498293 1.9806858 1.4670703 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 132.1028703858 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) = 0.757668787941E-01 A.U. after 10 cycles Convg = 0.4121D-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=2.45D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.79D-03 Max=3.15D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.48D-04 Max=2.71D-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=3.46D-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 -0.000440447 0.000008069 0.000094218 2 6 -0.000322717 -0.000012245 -0.000073656 3 6 -0.000322554 0.000013250 -0.000073623 4 6 -0.000440394 -0.000006826 0.000094239 5 1 -0.000041023 -0.000001458 0.000023620 6 1 -0.000041009 0.000001565 0.000023621 7 1 -0.000026121 0.000000809 -0.000005638 8 1 -0.000026143 -0.000000727 -0.000005643 9 6 0.000734958 -0.000205028 -0.000012880 10 1 -0.000104836 0.000119299 -0.000223678 11 1 0.000224264 0.000114285 0.000216214 12 6 0.000735523 0.000202858 -0.000012754 13 1 0.000223980 -0.000114933 0.000216252 14 1 -0.000024178 0.000000297 -0.000018329 15 1 -0.000024170 -0.000000212 -0.000018327 16 1 -0.000105132 -0.000119002 -0.000223637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735523 RMS 0.000212540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 11.47212 # 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 -1.635344 0.727102 -0.167811 2 6 0 -0.779951 1.505361 0.499674 3 6 0 -0.784329 -1.503205 0.499528 4 6 0 -1.637488 -0.722395 -0.167837 5 1 0 -2.427977 1.186246 -0.786372 6 1 0 -2.431538 -1.179169 -0.786335 7 1 0 -0.844267 -2.598399 0.455320 8 1 0 -0.836646 2.600729 0.455501 9 6 0 2.303225 -0.666365 -0.341406 10 1 0 3.105597 -1.261516 0.115690 11 1 0 1.495292 -1.257648 -0.796645 12 6 0 2.305064 0.659830 -0.341393 13 1 0 1.498772 1.253361 -0.796617 14 1 0 0.029683 1.107796 1.126559 15 1 0 0.026546 -1.108059 1.126338 16 1 0 3.109083 1.252745 0.115715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335260 0.000000 3 C 2.478676 3.008569 0.000000 4 C 1.449499 2.478677 1.335260 0.000000 5 H 1.105305 2.114649 3.404154 2.156471 0.000000 6 H 2.156471 3.404154 2.114649 1.105305 2.365418 7 H 3.474630 4.104504 1.097724 2.130003 4.286429 8 H 2.130004 1.097724 4.104504 3.474630 2.464822 9 C 4.181412 3.863908 3.307637 3.944931 5.100434 10 H 5.148931 4.785450 3.916282 4.782038 6.117654 11 H 3.759727 3.806756 2.633825 3.239784 4.622203 12 C 3.944803 3.307512 3.863964 4.181433 4.782969 13 H 3.239603 2.633715 3.806730 3.759668 3.927336 14 H 2.143043 1.098430 2.805906 2.793657 3.115374 15 H 2.793656 2.805906 1.098431 2.143043 3.866132 16 H 4.781869 3.916099 4.785523 5.148933 5.610456 6 7 8 9 10 6 H 0.000000 7 H 2.464822 0.000000 8 H 4.286429 5.199134 0.000000 9 C 4.783191 3.778126 4.600843 0.000000 10 H 5.610730 4.183782 5.529349 1.098609 0.000000 11 H 3.927628 2.972973 4.678983 1.099824 1.850797 12 C 5.100519 4.600989 3.777893 1.326196 2.131044 13 H 4.622191 4.679021 2.972773 2.130659 3.120704 14 H 3.866133 3.866553 1.851944 3.235979 4.012074 15 H 3.115374 1.851944 3.866553 2.744565 3.244305 16 H 6.117711 5.529523 4.183455 2.131044 2.514264 11 12 13 14 15 11 H 0.000000 12 C 2.130658 0.000000 13 H 2.511011 1.099824 0.000000 14 H 3.382609 2.744615 2.424462 0.000000 15 H 2.424346 3.235940 3.382530 2.215857 0.000000 16 H 3.120704 1.098609 1.850797 3.244306 4.012080 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): 4.3579683 1.9537940 1.4514452 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 131.9282341869 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) = 0.756566706942E-01 A.U. after 10 cycles Convg = 0.3178D-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=3.76D-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=3.46D-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 -0.000409398 0.000005295 0.000077434 2 6 -0.000318425 -0.000009146 -0.000049600 3 6 -0.000318271 0.000010137 -0.000049577 4 6 -0.000409349 -0.000004142 0.000077462 5 1 -0.000037850 -0.000000833 0.000017834 6 1 -0.000037838 0.000000932 0.000017839 7 1 -0.000025807 0.000000653 -0.000003947 8 1 -0.000025828 -0.000000573 -0.000003952 9 6 0.000701802 -0.000205792 -0.000021596 10 1 -0.000117437 0.000119536 -0.000215703 11 1 0.000231285 0.000114961 0.000207753 12 6 0.000702368 0.000203720 -0.000021474 13 1 0.000230998 -0.000115630 0.000207789 14 1 -0.000024263 -0.000000122 -0.000012298 15 1 -0.000024255 0.000000205 -0.000012299 16 1 -0.000117734 -0.000119202 -0.000215665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702368 RMS 0.000204173 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 11.72154 # 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 -1.645724 0.727123 -0.166063 2 6 0 -0.788216 1.505260 0.498823 3 6 0 -0.792589 -1.503079 0.498677 4 6 0 -1.647866 -0.722386 -0.166089 5 1 0 -2.440012 1.186319 -0.782452 6 1 0 -2.443571 -1.179211 -0.782412 7 1 0 -0.852262 -2.598283 0.454370 8 1 0 -0.844647 2.600637 0.454550 9 6 0 2.321121 -0.666381 -0.342191 10 1 0 3.137804 -1.261568 0.088794 11 1 0 1.499027 -1.257590 -0.771553 12 6 0 2.322961 0.659794 -0.342174 13 1 0 1.502509 1.253293 -0.771518 14 1 0 0.022641 1.107585 1.124020 15 1 0 0.019507 -1.107823 1.123799 16 1 0 3.141292 1.252701 0.088826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335250 0.000000 3 C 2.478612 3.008342 0.000000 4 C 1.449511 2.478612 1.335250 0.000000 5 H 1.105300 2.114668 3.404137 2.156514 0.000000 6 H 2.156514 3.404137 2.114668 1.105300 2.365532 7 H 3.474599 4.104284 1.097723 2.130010 4.286477 8 H 2.130010 1.097723 4.104284 3.474600 2.464885 9 C 4.208175 3.884753 3.332014 3.973287 5.127837 10 H 5.186712 4.820487 3.959081 4.822688 6.153312 11 H 3.767646 3.805086 2.631588 3.248995 4.635605 12 C 3.973161 3.331893 3.884804 4.208194 4.812170 13 H 3.248815 2.631477 3.805057 3.767587 3.943104 14 H 2.143013 1.098410 2.805569 2.793523 3.115363 15 H 2.793522 2.805569 1.098410 2.143013 3.866020 16 H 4.822522 3.958903 4.820552 5.186713 5.649290 6 7 8 9 10 6 H 0.000000 7 H 2.464886 0.000000 8 H 4.286477 5.198926 0.000000 9 C 4.812388 3.799620 4.618473 0.000000 10 H 5.649560 4.223869 5.559705 1.098620 0.000000 11 H 3.943392 2.971347 4.677826 1.099872 1.850892 12 C 5.127921 4.618613 3.799392 1.326177 2.131041 13 H 4.635595 4.677861 2.971148 2.130633 3.120714 14 H 3.866021 3.866179 1.851913 3.252652 4.048311 15 H 3.115363 1.851914 3.866179 2.764313 3.289171 16 H 6.153369 5.559872 4.223552 2.131041 2.514272 11 12 13 14 15 11 H 0.000000 12 C 2.130633 0.000000 13 H 2.510885 1.099872 0.000000 14 H 3.371493 2.764365 2.409212 0.000000 15 H 2.409101 3.252606 3.371408 2.215410 0.000000 16 H 3.120713 1.098620 1.850892 3.289175 4.048307 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): 4.3651618 1.9273284 1.4360930 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 131.7526997816 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) = 0.755518103668E-01 A.U. after 10 cycles Convg = 0.4145D-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=3.76D-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=3.45D-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 -0.000378729 0.000003101 0.000061545 2 6 -0.000312582 -0.000006567 -0.000028033 3 6 -0.000312437 0.000007537 -0.000028017 4 6 -0.000378684 -0.000002035 0.000061577 5 1 -0.000034536 -0.000000354 0.000012659 6 1 -0.000034527 0.000000445 0.000012666 7 1 -0.000025330 0.000000524 -0.000002448 8 1 -0.000025348 -0.000000445 -0.000002453 9 6 0.000667410 -0.000211157 -0.000028465 10 1 -0.000134453 0.000122489 -0.000210942 11 1 0.000242543 0.000118244 0.000202575 12 6 0.000667985 0.000209187 -0.000028346 13 1 0.000242249 -0.000118948 0.000202610 14 1 -0.000024407 -0.000000420 -0.000007010 15 1 -0.000024397 0.000000503 -0.000007013 16 1 -0.000134757 -0.000122103 -0.000210906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667985 RMS 0.000196912 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 11.97096 # 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 -1.655759 0.727143 -0.164624 2 6 0 -0.796764 1.505161 0.498463 3 6 0 -0.801134 -1.502953 0.498317 4 6 0 -1.657900 -0.722378 -0.164649 5 1 0 -2.451113 1.186392 -0.779591 6 1 0 -2.454671 -1.179255 -0.779549 7 1 0 -0.860496 -2.598166 0.453848 8 1 0 -0.852886 2.600546 0.454027 9 6 0 2.338982 -0.666399 -0.343178 10 1 0 3.169405 -1.261625 0.060686 11 1 0 1.503257 -1.257528 -0.745625 12 6 0 2.340823 0.659759 -0.343158 13 1 0 1.506740 1.253219 -0.745583 14 1 0 0.014716 1.107380 1.122742 15 1 0 0.011586 -1.107592 1.122520 16 1 0 3.172895 1.252664 0.060725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335241 0.000000 3 C 2.478548 3.008116 0.000000 4 C 1.449522 2.478548 1.335241 0.000000 5 H 1.105297 2.114688 3.404123 2.156558 0.000000 6 H 2.156558 3.404123 2.114688 1.105297 2.365649 7 H 3.474569 4.104064 1.097722 2.130017 4.286527 8 H 2.130017 1.097722 4.104064 3.474569 2.464948 9 C 4.234596 3.906013 3.356824 4.001259 5.154445 10 H 5.223808 4.855641 4.001868 4.862555 6.187817 11 H 3.775694 3.803985 2.630179 3.258348 4.648757 12 C 4.001135 3.356707 3.906059 4.234614 4.840503 13 H 3.258170 2.630067 3.803952 3.775634 3.958563 14 H 2.142984 1.098387 2.805237 2.793391 3.115353 15 H 2.793391 2.805237 1.098387 2.142983 3.865912 16 H 4.862392 4.001695 4.855700 5.223808 5.686826 6 7 8 9 10 6 H 0.000000 7 H 2.464948 0.000000 8 H 4.286527 5.198718 0.000000 9 C 4.840718 3.821470 4.636431 0.000000 10 H 5.687091 4.263921 5.590162 1.098637 0.000000 11 H 3.958846 2.970416 4.677105 1.099925 1.851001 12 C 5.154529 4.636565 3.821248 1.326159 2.131045 13 H 4.648748 4.677137 2.970217 2.130608 3.120732 14 H 3.865912 3.865810 1.851880 3.270693 4.085611 15 H 3.115353 1.851880 3.865809 2.785623 3.335122 16 H 6.187874 5.590321 4.263612 2.131045 2.514291 11 12 13 14 15 11 H 0.000000 12 C 2.130608 0.000000 13 H 2.510750 1.099925 0.000000 14 H 3.361450 2.785678 2.395421 0.000000 15 H 2.395314 3.270640 3.361357 2.214974 0.000000 16 H 3.120731 1.098637 1.851002 3.335129 4.085596 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): 4.3713935 1.9013862 1.4210629 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 131.5771617969 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) = 0.754520094184E-01 A.U. after 10 cycles Convg = 0.7500D-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=5.03D-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=3.44D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000348459 0.000001453 0.000046429 2 6 -0.000305763 -0.000004538 -0.000008378 3 6 -0.000305628 0.000005483 -0.000008367 4 6 -0.000348419 -0.000000471 0.000046467 5 1 -0.000031032 -0.000000018 0.000008028 6 1 -0.000031028 0.000000099 0.000008039 7 1 -0.000024752 0.000000425 -0.000001067 8 1 -0.000024769 -0.000000349 -0.000001072 9 6 0.000632409 -0.000220322 -0.000033999 10 1 -0.000155475 0.000127687 -0.000208148 11 1 0.000257714 0.000123676 0.000199412 12 6 0.000632996 0.000218455 -0.000033875 13 1 0.000257407 -0.000124427 0.000199447 14 1 -0.000024710 -0.000000596 -0.000002398 15 1 -0.000024697 0.000000678 -0.000002406 16 1 -0.000155792 -0.000127236 -0.000208112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632996 RMS 0.000190859 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 12.22038 # 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 -1.665408 0.727162 -0.163516 2 6 0 -0.805572 1.505063 0.498603 3 6 0 -0.809938 -1.502828 0.498457 4 6 0 -1.667548 -0.722370 -0.163539 5 1 0 -2.461223 1.186465 -0.777840 6 1 0 -2.464781 -1.179301 -0.777794 7 1 0 -0.868945 -2.598051 0.453763 8 1 0 -0.861341 2.600457 0.453939 9 6 0 2.356744 -0.666417 -0.344358 10 1 0 3.200346 -1.261687 0.031192 11 1 0 1.507911 -1.257460 -0.718673 12 6 0 2.358586 0.659725 -0.344333 13 1 0 1.511395 1.253137 -0.718623 14 1 0 0.005918 1.107184 1.122761 15 1 0 0.002794 -1.107366 1.122536 16 1 0 3.203838 1.252636 0.031239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335234 0.000000 3 C 2.478486 3.007895 0.000000 4 C 1.449533 2.478486 1.335234 0.000000 5 H 1.105294 2.114708 3.404111 2.156602 0.000000 6 H 2.156602 3.404111 2.114709 1.105294 2.365768 7 H 3.474539 4.103848 1.097721 2.130026 4.286578 8 H 2.130026 1.097721 4.103848 3.474539 2.465010 9 C 4.260572 3.927614 3.381981 4.028742 5.180143 10 H 5.260133 4.890885 4.044609 4.901549 6.221041 11 H 3.783765 3.803353 2.629455 3.267727 4.661576 12 C 4.028619 3.381868 3.927655 4.260590 4.867847 13 H 3.267549 2.629342 3.803316 3.783705 3.973619 14 H 2.142955 1.098361 2.804914 2.793264 3.115342 15 H 2.793264 2.804913 1.098362 2.142955 3.865808 16 H 4.901388 4.044442 4.890937 5.260132 5.722927 6 7 8 9 10 6 H 0.000000 7 H 2.465010 0.000000 8 H 4.286578 5.198513 0.000000 9 C 4.868061 3.843602 4.654655 0.000000 10 H 5.723191 4.303901 5.620692 1.098658 0.000000 11 H 3.973900 2.970056 4.676740 1.099983 1.851122 12 C 5.180228 4.654784 3.843385 1.326143 2.131057 13 H 4.661569 4.676767 2.969856 2.130582 3.120757 14 H 3.865808 3.865451 1.851843 3.290058 4.124008 15 H 3.115342 1.851844 3.865450 2.808433 3.382186 16 H 6.221100 5.620842 4.303600 2.131057 2.514326 11 12 13 14 15 11 H 0.000000 12 C 2.130581 0.000000 13 H 2.510600 1.099983 0.000000 14 H 3.352373 2.808492 2.382951 0.000000 15 H 2.382846 3.289995 3.352271 2.214553 0.000000 16 H 3.120756 1.098658 1.851123 3.382198 4.123981 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): 4.3766262 1.8760464 1.4063987 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 131.4023351855 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) = 0.753570018441E-01 A.U. after 10 cycles Convg = 0.5732D-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=3.44D-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 -0.000318569 0.000000381 0.000032128 2 6 -0.000298273 -0.000003145 0.000009576 3 6 -0.000298143 0.000004063 0.000009581 4 6 -0.000318540 0.000000517 0.000032175 5 1 -0.000027291 0.000000167 0.000003966 6 1 -0.000027290 -0.000000095 0.000003979 7 1 -0.000024100 0.000000362 0.000000227 8 1 -0.000024115 -0.000000288 0.000000221 9 6 0.000597092 -0.000232560 -0.000038468 10 1 -0.000180043 0.000134706 -0.000206219 11 1 0.000276374 0.000130842 0.000197154 12 6 0.000597699 0.000230797 -0.000038348 13 1 0.000276055 -0.000131656 0.000197191 14 1 -0.000025250 -0.000000634 0.000001513 15 1 -0.000025235 0.000000718 0.000001505 16 1 -0.000180371 -0.000134175 -0.000206182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597699 RMS 0.000186081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 12.46979 # 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 -1.674630 0.727179 -0.162757 2 6 0 -0.814616 1.504969 0.499252 3 6 0 -0.818978 -1.502707 0.499107 4 6 0 -1.676770 -0.722361 -0.162779 5 1 0 -2.470289 1.186536 -0.777240 6 1 0 -2.473847 -1.179348 -0.777189 7 1 0 -0.877588 -2.597938 0.454126 8 1 0 -0.869989 2.600370 0.454300 9 6 0 2.374347 -0.666436 -0.345721 10 1 0 3.230526 -1.261758 0.000188 11 1 0 1.512972 -1.257383 -0.690556 12 6 0 2.376189 0.659691 -0.345692 13 1 0 1.516457 1.253045 -0.690498 14 1 0 -0.003738 1.106998 1.124100 15 1 0 -0.006856 -1.107149 1.123872 16 1 0 3.234018 1.252617 0.000243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335230 0.000000 3 C 2.478426 3.007679 0.000000 4 C 1.449542 2.478426 1.335230 0.000000 5 H 1.105292 2.114730 3.404102 2.156646 0.000000 6 H 2.156646 3.404102 2.114730 1.105292 2.365886 7 H 3.474511 4.103638 1.097720 2.130035 4.286630 8 H 2.130035 1.097720 4.103638 3.474511 2.465071 9 C 4.286007 3.949489 3.407405 4.055631 5.204825 10 H 5.295562 4.926156 4.087231 4.939540 6.252825 11 H 3.791816 3.803144 2.629348 3.277079 4.674036 12 C 4.055510 3.407295 3.949524 4.286024 4.894093 13 H 3.276901 2.629234 3.803102 3.791756 3.988243 14 H 2.142929 1.098334 2.804601 2.793143 3.115331 15 H 2.793142 2.804601 1.098335 2.142928 3.865710 16 H 4.939381 4.087068 4.926201 5.295560 5.757426 6 7 8 9 10 6 H 0.000000 7 H 2.465071 0.000000 8 H 4.286630 5.198313 0.000000 9 C 4.894306 3.865946 4.673090 0.000000 10 H 5.757689 4.343735 5.651236 1.098682 0.000000 11 H 3.988523 2.970212 4.676693 1.100045 1.851253 12 C 5.204912 4.673213 3.865733 1.326128 2.131077 13 H 4.674032 4.676717 2.970012 2.130552 3.120787 14 H 3.865710 3.865104 1.851806 3.310700 4.163489 15 H 3.115332 1.851806 3.865103 2.832677 3.430337 16 H 6.252886 5.651379 4.343441 2.131077 2.514377 11 12 13 14 15 11 H 0.000000 12 C 2.130552 0.000000 13 H 2.510431 1.100045 0.000000 14 H 3.344202 2.832742 2.371727 0.000000 15 H 2.371623 3.310626 3.344089 2.214149 0.000000 16 H 3.120786 1.098682 1.851253 3.430354 4.163448 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): 4.3808155 1.8513758 1.3921399 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 131.2288216903 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) = 0.752665601853E-01 A.U. after 10 cycles Convg = 0.8453D-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=3.06D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.99D-08 Max=3.47D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.08D-09 Max=3.43D-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 -0.000289053 -0.000000045 0.000018835 2 6 -0.000290174 -0.000002492 0.000025740 3 6 -0.000290050 0.000003382 0.000025740 4 6 -0.000289035 0.000000862 0.000018888 5 1 -0.000023259 0.000000184 0.000000532 6 1 -0.000023263 -0.000000124 0.000000547 7 1 -0.000023378 0.000000338 0.000001438 8 1 -0.000023390 -0.000000268 0.000001430 9 6 0.000561524 -0.000247224 -0.000042003 10 1 -0.000207674 0.000143170 -0.000204179 11 1 0.000298049 0.000139374 0.000194845 12 6 0.000562157 0.000245567 -0.000041878 13 1 0.000297708 -0.000140255 0.000194881 14 1 -0.000026078 -0.000000525 0.000004668 15 1 -0.000026059 0.000000610 0.000004658 16 1 -0.000208023 -0.000142555 -0.000204142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562157 RMS 0.000182598 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 12.71920 # 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 -1.683390 0.727196 -0.162361 2 6 0 -0.823873 1.504879 0.500415 3 6 0 -0.828232 -1.502588 0.500269 4 6 0 -1.685529 -0.722353 -0.162381 5 1 0 -2.478266 1.186605 -0.777814 6 1 0 -2.481827 -1.179397 -0.777757 7 1 0 -0.886407 -2.597827 0.454948 8 1 0 -0.878812 2.600287 0.455119 9 6 0 2.391733 -0.666455 -0.347258 10 1 0 3.259807 -1.261836 -0.032409 11 1 0 1.518463 -1.257297 -0.661178 12 6 0 2.393575 0.659659 -0.347224 13 1 0 1.521948 1.252941 -0.661110 14 1 0 -0.014234 1.106822 1.126763 15 1 0 -0.017344 -1.106939 1.126530 16 1 0 3.263300 1.252610 -0.032345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335227 0.000000 3 C 2.478369 3.007470 0.000000 4 C 1.449551 2.478369 1.335227 0.000000 5 H 1.105291 2.114753 3.404096 2.156690 0.000000 6 H 2.156690 3.404096 2.114753 1.105291 2.366005 7 H 3.474483 4.103435 1.097719 2.130046 4.286683 8 H 2.130046 1.097720 4.103435 3.474483 2.465131 9 C 4.310809 3.971569 3.433015 4.081834 5.228393 10 H 5.329947 4.961357 4.129621 4.976373 6.282991 11 H 3.799854 3.803347 2.629848 3.286415 4.686160 12 C 4.081713 3.432909 3.971599 4.310825 4.919137 13 H 3.286236 2.629732 3.803299 3.799793 4.002465 14 H 2.142904 1.098307 2.804301 2.793027 3.115322 15 H 2.793026 2.804300 1.098307 2.142904 3.865618 16 H 4.976213 4.129462 4.961393 5.329943 5.790134 6 7 8 9 10 6 H 0.000000 7 H 2.465131 0.000000 8 H 4.286683 5.198120 0.000000 9 C 4.919352 3.888436 4.691682 0.000000 10 H 5.790397 4.383319 5.681712 1.098709 0.000000 11 H 4.002746 2.970885 4.676964 1.100109 1.851392 12 C 5.228482 4.691799 3.888227 1.326115 2.131105 13 H 4.686159 4.676984 2.970683 2.130519 3.120821 14 H 3.865619 3.864770 1.851767 3.332555 4.203993 15 H 3.115322 1.851767 3.864769 2.858274 3.479490 16 H 6.283055 5.681848 4.383029 2.131105 2.514449 11 12 13 14 15 11 H 0.000000 12 C 2.130518 0.000000 13 H 2.510240 1.100110 0.000000 14 H 3.336906 2.858345 2.361714 0.000000 15 H 2.361611 3.332469 3.336781 2.213763 0.000000 16 H 3.120820 1.098709 1.851392 3.479513 4.203937 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): 4.3839205 1.8274316 1.3783218 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 131.0571430136 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) = 0.751805173504E-01 A.U. after 10 cycles Convg = 0.4294D-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=3.42D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000259899 0.000000229 0.000006777 2 6 -0.000281386 -0.000002653 0.000039877 3 6 -0.000281270 0.000003508 0.000039879 4 6 -0.000259892 0.000000511 0.000006833 5 1 -0.000018917 0.000000026 -0.000002202 6 1 -0.000018925 0.000000021 -0.000002189 7 1 -0.000022572 0.000000358 0.000002542 8 1 -0.000022584 -0.000000290 0.000002537 9 6 0.000525610 -0.000263736 -0.000044597 10 1 -0.000237875 0.000152753 -0.000201166 11 1 0.000322207 0.000148933 0.000191637 12 6 0.000526266 0.000262183 -0.000044475 13 1 0.000321848 -0.000149892 0.000191673 14 1 -0.000027195 -0.000000262 0.000007004 15 1 -0.000027174 0.000000352 0.000006998 16 1 -0.000238242 -0.000152040 -0.000201129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526266 RMS 0.000180377 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 12.96860 # 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 -1.691657 0.727212 -0.162334 2 6 0 -0.833318 1.504792 0.502084 3 6 0 -0.837672 -1.502472 0.501939 4 6 0 -1.693796 -0.722346 -0.162352 5 1 0 -2.485126 1.186673 -0.779561 6 1 0 -2.488689 -1.179447 -0.779498 7 1 0 -0.895380 -2.597720 0.456232 8 1 0 -0.887789 2.600207 0.456400 9 6 0 2.408849 -0.666474 -0.348955 10 1 0 3.288029 -1.261923 -0.066635 11 1 0 1.524441 -1.257199 -0.630480 12 6 0 2.410691 0.659628 -0.348917 13 1 0 1.527926 1.252824 -0.630404 14 1 0 -0.025534 1.106655 1.130724 15 1 0 -0.028637 -1.106736 1.130487 16 1 0 3.291522 1.252616 -0.066562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335226 0.000000 3 C 2.478314 3.007268 0.000000 4 C 1.449559 2.478314 1.335226 0.000000 5 H 1.105290 2.114777 3.404093 2.156734 0.000000 6 H 2.156734 3.404093 2.114777 1.105290 2.366123 7 H 3.474457 4.103238 1.097719 2.130057 4.286736 8 H 2.130057 1.097719 4.103238 3.474457 2.465190 9 C 4.334898 3.993784 3.458730 4.107267 5.250768 10 H 5.363123 4.996364 4.171637 5.011874 6.311355 11 H 3.807930 3.803988 2.630991 3.295795 4.698017 12 C 4.107145 3.458627 3.993808 4.334913 4.942899 13 H 3.295614 2.630872 3.803934 3.807868 4.016367 14 H 2.142882 1.098279 2.804012 2.792917 3.115315 15 H 2.792917 2.804012 1.098279 2.142881 3.865533 16 H 5.011715 4.171481 4.996394 5.363118 5.820856 6 7 8 9 10 6 H 0.000000 7 H 2.465190 0.000000 8 H 4.286736 5.197932 0.000000 9 C 4.943116 3.911006 4.710374 0.000000 10 H 5.821121 4.422517 5.712011 1.098736 0.000000 11 H 4.016649 2.972116 4.677579 1.100177 1.851536 12 C 5.250859 4.710487 3.910800 1.326103 2.131142 13 H 4.698017 4.677593 2.971913 2.130480 3.120857 14 H 3.865533 3.864449 1.851727 3.355542 4.245413 15 H 3.115315 1.851728 3.864448 2.885121 3.529513 16 H 6.311422 5.712140 4.422231 2.131141 2.514542 11 12 13 14 15 11 H 0.000000 12 C 2.130479 0.000000 13 H 2.510025 1.100177 0.000000 14 H 3.330476 2.885197 2.352908 0.000000 15 H 2.352806 3.355443 3.330338 2.213393 0.000000 16 H 3.120857 1.098736 1.851536 3.529541 4.245342 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): 4.3859092 1.8042609 1.3649743 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 130.8877442276 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) = 0.750987904070E-01 A.U. after 10 cycles Convg = 0.3822D-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=3.41D-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 -0.000231155 0.000001209 -0.000003752 2 6 -0.000271644 -0.000003643 0.000051597 3 6 -0.000271530 0.000004465 0.000051594 4 6 -0.000231163 -0.000000548 -0.000003692 5 1 -0.000014312 -0.000000305 -0.000004146 6 1 -0.000014325 0.000000339 -0.000004132 7 1 -0.000021680 0.000000419 0.000003535 8 1 -0.000021688 -0.000000354 0.000003527 9 6 0.000489152 -0.000281551 -0.000046195 10 1 -0.000270102 0.000163139 -0.000196401 11 1 0.000348258 0.000159211 0.000186780 12 6 0.000489843 0.000280105 -0.000046068 13 1 0.000347873 -0.000160248 0.000186814 14 1 -0.000028528 0.000000143 0.000008456 15 1 -0.000028503 -0.000000050 0.000008448 16 1 -0.000270496 -0.000162331 -0.000196365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489843 RMS 0.000179321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 13.21799 # 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 -1.699414 0.727227 -0.162671 2 6 0 -0.842921 1.504709 0.504240 3 6 0 -0.847271 -1.502360 0.504095 4 6 0 -1.701553 -0.722338 -0.162687 5 1 0 -2.490866 1.186739 -0.782446 6 1 0 -2.494434 -1.179498 -0.782375 7 1 0 -0.904487 -2.597615 0.457972 8 1 0 -0.896900 2.600129 0.458136 9 6 0 2.425650 -0.666494 -0.350799 10 1 0 3.315016 -1.262019 -0.102483 11 1 0 1.530995 -1.257089 -0.598446 12 6 0 2.427491 0.659598 -0.350755 13 1 0 1.534478 1.252692 -0.598360 14 1 0 -0.037587 1.106497 1.135922 15 1 0 -0.040682 -1.106540 1.135678 16 1 0 3.318507 1.252635 -0.102400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335226 0.000000 3 C 2.478261 3.007072 0.000000 4 C 1.449566 2.478262 1.335226 0.000000 5 H 1.105291 2.114802 3.404092 2.156778 0.000000 6 H 2.156778 3.404092 2.114802 1.105291 2.366240 7 H 3.474432 4.103047 1.097718 2.130069 4.286790 8 H 2.130069 1.097718 4.103047 3.474432 2.465247 9 C 4.358211 4.016064 3.484470 4.131865 5.271899 10 H 5.394926 5.031037 4.213115 5.045874 6.337746 11 H 3.816143 3.805118 2.632851 3.305331 4.709726 12 C 4.131742 3.484369 4.016080 4.358225 4.965327 13 H 3.305147 2.632730 3.805056 3.816078 4.030090 14 H 2.142862 1.098252 2.803734 2.792813 3.115309 15 H 2.792812 2.803733 1.098252 2.142862 3.865453 16 H 5.045713 4.212961 5.031058 5.394920 5.849412 6 7 8 9 10 6 H 0.000000 7 H 2.465247 0.000000 8 H 4.286790 5.197750 0.000000 9 C 4.965547 3.933593 4.729116 0.000000 10 H 5.849681 4.461181 5.742013 1.098764 0.000000 11 H 4.030375 2.973987 4.678587 1.100245 1.851684 12 C 5.271994 4.729224 3.933388 1.326093 2.131185 13 H 4.709729 4.678595 2.973780 2.130434 3.120894 14 H 3.865454 3.864140 1.851688 3.379552 4.287593 15 H 3.115309 1.851689 3.864138 2.913082 3.580213 16 H 6.337817 5.742136 4.460896 2.131185 2.514656 11 12 13 14 15 11 H 0.000000 12 C 2.130434 0.000000 13 H 2.509784 1.100246 0.000000 14 H 3.324909 2.913166 2.345314 0.000000 15 H 2.345212 3.379439 3.324755 2.213039 0.000000 16 H 3.120893 1.098764 1.851685 3.580247 4.287504 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): 4.3867704 1.7818972 1.3521185 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 130.7209814982 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) = 0.750214033348E-01 A.U. after 10 cycles Convg = 0.6879D-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=5.93D-08 Max=3.48D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.04D-09 Max=3.40D-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 -0.000202942 0.000002853 -0.000012462 2 6 -0.000260617 -0.000005398 0.000060524 3 6 -0.000260502 0.000006178 0.000060517 4 6 -0.000202972 -0.000002264 -0.000012392 5 1 -0.000009534 -0.000000791 -0.000005271 6 1 -0.000009555 0.000000808 -0.000005259 7 1 -0.000020665 0.000000514 0.000004362 8 1 -0.000020670 -0.000000453 0.000004354 9 6 0.000451930 -0.000300099 -0.000046710 10 1 -0.000303698 0.000174016 -0.000189169 11 1 0.000375478 0.000169867 0.000179582 12 6 0.000452644 0.000298763 -0.000046576 13 1 0.000375073 -0.000170994 0.000179616 14 1 -0.000029945 0.000000667 0.000009012 15 1 -0.000029913 -0.000000567 0.000009008 16 1 -0.000304111 -0.000173099 -0.000189133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452644 RMS 0.000179266 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 13.46739 # 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 -1.706655 0.727240 -0.163358 2 6 0 -0.852653 1.504629 0.506852 3 6 0 -0.856999 -1.502250 0.506706 4 6 0 -1.708795 -0.722331 -0.163371 5 1 0 -2.495507 1.186803 -0.786404 6 1 0 -2.499082 -1.179551 -0.786323 7 1 0 -0.913707 -2.597512 0.460150 8 1 0 -0.906122 2.600054 0.460310 9 6 0 2.442101 -0.666514 -0.352770 10 1 0 3.340587 -1.262122 -0.139902 11 1 0 1.538235 -1.256969 -0.565093 12 6 0 2.443941 0.659569 -0.352720 13 1 0 1.541716 1.252546 -0.564996 14 1 0 -0.050328 1.106346 1.142261 15 1 0 -0.053412 -1.106349 1.142009 16 1 0 3.344077 1.252667 -0.139809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335228 0.000000 3 C 2.478211 3.006882 0.000000 4 C 1.449573 2.478211 1.335228 0.000000 5 H 1.105292 2.114827 3.404093 2.156821 0.000000 6 H 2.156821 3.404093 2.114827 1.105292 2.366356 7 H 3.474408 4.102861 1.097717 2.130081 4.286843 8 H 2.130082 1.097717 4.102861 3.474408 2.465303 9 C 4.380708 4.038342 3.510159 4.155590 5.291766 10 H 5.425198 5.065221 4.253880 5.078207 6.362012 11 H 3.824629 3.806814 2.635538 3.315181 4.721448 12 C 4.155464 3.510059 4.038351 4.380721 4.986401 13 H 3.314992 2.635413 3.806742 3.824561 4.043824 14 H 2.142845 1.098226 2.803466 2.792714 3.115305 15 H 2.792713 2.803465 1.098226 2.142844 3.865379 16 H 5.078043 4.253727 5.065233 5.425190 5.875641 6 7 8 9 10 6 H 0.000000 7 H 2.465303 0.000000 8 H 4.286844 5.197572 0.000000 9 C 4.986628 3.956139 4.747858 0.000000 10 H 5.875918 4.499150 5.771586 1.098791 0.000000 11 H 4.044115 2.976609 4.680060 1.100314 1.851834 12 C 5.291866 4.747961 3.955934 1.326084 2.131236 13 H 4.721454 4.680062 2.976397 2.130382 3.120930 14 H 3.865379 3.863841 1.851650 3.404460 4.330345 15 H 3.115305 1.851650 3.863839 2.942007 3.631363 16 H 6.362088 5.771703 4.498865 2.131236 2.514791 11 12 13 14 15 11 H 0.000000 12 C 2.130381 0.000000 13 H 2.509518 1.100315 0.000000 14 H 3.320218 2.942100 2.338954 0.000000 15 H 2.338851 3.404329 3.320044 2.212697 0.000000 16 H 3.120929 1.098790 1.851834 3.631404 4.330236 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): 4.3865104 1.7603585 1.3397660 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 130.5570921077 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) = 0.749485048308E-01 A.U. after 10 cycles Convg = 0.7267D-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=3.76D-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=3.39D-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 -0.000175438 0.000005043 -0.000019109 2 6 -0.000247888 -0.000007773 0.000066298 3 6 -0.000247776 0.000008506 0.000066293 4 6 -0.000175487 -0.000004525 -0.000019036 5 1 -0.000004733 -0.000001398 -0.000005570 6 1 -0.000004762 0.000001399 -0.000005563 7 1 -0.000019506 0.000000634 0.000004993 8 1 -0.000019510 -0.000000578 0.000004985 9 6 0.000413698 -0.000318857 -0.000046062 10 1 -0.000337952 0.000185081 -0.000178861 11 1 0.000403105 0.000180598 0.000169475 12 6 0.000414433 0.000317633 -0.000045921 13 1 0.000402682 -0.000181818 0.000169508 14 1 -0.000031260 0.000001271 0.000008697 15 1 -0.000031221 -0.000001164 0.000008699 16 1 -0.000338383 -0.000184052 -0.000178826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414433 RMS 0.000180013 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 13.71677 # 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 -1.713389 0.727253 -0.164372 2 6 0 -0.862484 1.504551 0.509876 3 6 0 -0.866827 -1.502143 0.509731 4 6 0 -1.715530 -0.722325 -0.164382 5 1 0 -2.499098 1.186865 -0.791343 6 1 0 -2.502681 -1.179604 -0.791250 7 1 0 -0.923022 -2.597412 0.462737 8 1 0 -0.915438 2.599982 0.462892 9 6 0 2.458180 -0.666534 -0.354847 10 1 0 3.364571 -1.262233 -0.178802 11 1 0 1.546294 -1.256838 -0.530474 12 6 0 2.460018 0.659542 -0.354792 13 1 0 1.549770 1.252386 -0.530366 14 1 0 -0.063677 1.106202 1.149618 15 1 0 -0.066751 -1.106164 1.149358 16 1 0 3.368057 1.252711 -0.178698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335231 0.000000 3 C 2.478162 3.006697 0.000000 4 C 1.449579 2.478162 1.335231 0.000000 5 H 1.105294 2.114853 3.404095 2.156864 0.000000 6 H 2.156864 3.404096 2.114853 1.105294 2.366472 7 H 3.474384 4.102681 1.097716 2.130094 4.286897 8 H 2.130094 1.097716 4.102680 3.474384 2.465357 9 C 4.402375 4.060562 3.535732 4.178426 5.310388 10 H 5.453801 5.098762 4.293759 5.108732 6.384036 11 H 3.833559 3.809174 2.639195 3.325541 4.733385 12 C 4.178297 3.535634 4.060563 4.402387 5.006144 13 H 3.325345 2.639065 3.809091 3.833486 4.057800 14 H 2.142830 1.098200 2.803207 2.792620 3.115303 15 H 2.792619 2.803206 1.098200 2.142830 3.865309 16 H 5.108562 4.293604 5.098765 5.453791 5.899423 6 7 8 9 10 6 H 0.000000 7 H 2.465357 0.000000 8 H 4.286897 5.197399 0.000000 9 C 5.006379 3.978600 4.766562 0.000000 10 H 5.899710 4.536268 5.800600 1.098816 0.000000 11 H 4.058099 2.980122 4.682089 1.100382 1.851982 12 C 5.310493 4.766661 3.978393 1.326077 2.131293 13 H 4.733392 4.682083 2.979904 2.130321 3.120963 14 H 3.865310 3.863552 1.851612 3.430127 4.373451 15 H 3.115303 1.851612 3.863551 2.971730 3.682708 16 H 6.384117 5.800711 4.535979 2.131293 2.514947 11 12 13 14 15 11 H 0.000000 12 C 2.130321 0.000000 13 H 2.509226 1.100382 0.000000 14 H 3.316425 2.971833 2.333866 0.000000 15 H 2.333763 3.429977 3.316229 2.212369 0.000000 16 H 3.120962 1.098815 1.851982 3.682756 4.373321 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): 4.3851546 1.7396440 1.3279163 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 130.3961696542 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) = 0.748803781274E-01 A.U. after 10 cycles Convg = 0.7631D-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=3.76D-06 Max=2.56D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.90D-07 Max=2.96D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.87D-08 Max=3.45D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.01D-09 Max=3.38D-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 -0.000148877 0.000007618 -0.000023499 2 6 -0.000233023 -0.000010562 0.000068636 3 6 -0.000232910 0.000011243 0.000068631 4 6 -0.000148948 -0.000007168 -0.000023422 5 1 -0.000000102 -0.000002079 -0.000005078 6 1 -0.000000139 0.000002064 -0.000005073 7 1 -0.000018183 0.000000767 0.000005393 8 1 -0.000018184 -0.000000716 0.000005384 9 6 0.000374226 -0.000337293 -0.000044173 10 1 -0.000372047 0.000196024 -0.000164992 11 1 0.000430295 0.000191102 0.000156002 12 6 0.000374987 0.000336184 -0.000044026 13 1 0.000429852 -0.000192408 0.000156032 14 1 -0.000032247 0.000001907 0.000007569 15 1 -0.000032202 -0.000001796 0.000007574 16 1 -0.000372498 -0.000194888 -0.000164960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430295 RMS 0.000181329 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.713159 0.727253 -0.164436 2 6 0 -0.862259 1.504553 0.509798 3 6 0 -0.866602 -1.502145 0.509652 4 6 0 -1.715301 -0.722325 -0.164446 5 1 0 -2.498844 1.186864 -0.791418 6 1 0 -2.502427 -1.179604 -0.791326 7 1 0 -0.922759 -2.597414 0.462620 8 1 0 -0.915175 2.599983 0.462776 9 6 0 2.457740 -0.666534 -0.354704 10 1 0 3.363801 -1.262220 -0.180917 11 1 0 1.546206 -1.256842 -0.528145 12 6 0 2.459578 0.659543 -0.354649 13 1 0 1.549683 1.252390 -0.528037 14 1 0 -0.063511 1.106198 1.149589 15 1 0 -0.066585 -1.106160 1.149329 16 1 0 3.367287 1.252701 -0.180813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335222 0.000000 3 C 2.478158 3.006701 0.000000 4 C 1.449580 2.478159 1.335222 0.000000 5 H 1.105283 2.114828 3.404081 2.156858 0.000000 6 H 2.156858 3.404081 2.114828 1.105283 2.366471 7 H 3.474383 4.102684 1.097715 2.130092 4.286889 8 H 2.130092 1.097715 4.102684 3.474383 2.465343 9 C 4.401732 4.059973 3.535055 4.177749 5.309758 10 H 5.452871 5.098206 4.293107 5.107743 6.382894 11 H 3.833064 3.808324 2.637962 3.324968 4.733227 12 C 4.177620 3.534957 4.059974 4.401745 5.005476 13 H 3.324773 2.637831 3.808241 3.832991 4.057614 14 H 2.142802 1.098188 2.803200 2.792596 3.115263 15 H 2.792595 2.803198 1.098189 2.142802 3.865274 16 H 5.107573 4.292952 5.098209 5.452862 5.898192 6 7 8 9 10 6 H 0.000000 7 H 2.465343 0.000000 8 H 4.286889 5.197402 0.000000 9 C 5.005710 3.977951 4.766022 0.000000 10 H 5.898479 4.535579 5.800051 1.098176 0.000000 11 H 4.057913 2.979016 4.681390 1.099745 1.850472 12 C 5.309863 4.766120 3.977744 1.326078 2.130956 13 H 4.733235 4.681384 2.978798 2.129995 3.120061 14 H 3.865275 3.863544 1.851604 3.429604 4.373342 15 H 3.115263 1.851605 3.863542 2.971129 3.682589 16 H 6.382976 5.800162 4.535290 2.130956 2.514923 11 12 13 14 15 11 H 0.000000 12 C 2.129995 0.000000 13 H 2.509234 1.099746 0.000000 14 H 3.315107 2.971231 2.331994 0.000000 15 H 2.331892 3.429455 3.314912 2.212360 0.000000 16 H 3.120061 1.098176 1.850473 3.682636 4.373212 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): 4.3853732 1.7402550 1.3282514 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 130.4052235101 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) = 0.748790194858E-01 A.U. after 8 cycles Convg = 0.6814D-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 -0.000153787 0.000000302 -0.000027980 2 6 -0.000234456 -0.000001813 0.000076107 3 6 -0.000234361 0.000002520 0.000076092 4 6 -0.000153837 0.000000137 -0.000027885 5 1 -0.000006101 0.000000118 -0.000010785 6 1 -0.000006124 -0.000000104 -0.000010754 7 1 -0.000018642 0.000000199 0.000005511 8 1 -0.000018640 -0.000000143 0.000005495 9 6 0.000377175 -0.000001327 -0.000049868 10 1 0.000044610 0.000000359 -0.000081397 11 1 0.000018455 0.000000782 0.000072665 12 6 0.000377123 0.000000213 -0.000049708 13 1 0.000018445 -0.000000848 0.000072689 14 1 -0.000027244 -0.000000280 0.000015609 15 1 -0.000027216 0.000000365 0.000015584 16 1 0.000044600 -0.000000480 -0.000081374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377175 RMS 0.000101171 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 = 0.0007025337 Magnitude of analytic gradient = 0.0007009355 Magnitude of difference = 0.0000055877 Angle between gradients (degrees)= 0.4372 Pt 56 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24930 NET REACTION COORDINATE UP TO THIS POINT = 13.96607 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719654 0.727265 -0.165615 2 6 0 -0.872073 1.504476 0.512927 3 6 0 -0.876411 -1.502039 0.512781 4 6 0 -1.721799 -0.722319 -0.165620 5 1 0 -2.501989 1.186925 -0.796777 6 1 0 -2.505585 -1.179658 -0.796667 7 1 0 -0.932035 -2.597315 0.465290 8 1 0 -0.924450 2.599912 0.465438 9 6 0 2.473576 -0.666553 -0.356732 10 1 0 3.387512 -1.262336 -0.220486 11 1 0 1.554049 -1.256718 -0.492771 12 6 0 2.475411 0.659515 -0.356670 13 1 0 1.557520 1.252237 -0.492650 14 1 0 -0.077061 1.106055 1.157316 15 1 0 -0.080119 -1.105976 1.157042 16 1 0 3.390993 1.252753 -0.220368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335242 0.000000 3 C 2.478120 3.006519 0.000000 4 C 1.449586 2.478120 1.335242 0.000000 5 H 1.105305 2.114897 3.404111 2.156912 0.000000 6 H 2.156912 3.404112 2.114897 1.105305 2.366586 7 H 3.474366 4.102506 1.097715 2.130113 4.286962 8 H 2.130113 1.097715 4.102506 3.474366 2.465430 9 C 4.422944 4.082038 3.560408 4.200095 5.327782 10 H 5.481302 5.131979 4.333149 5.138062 6.404468 11 H 3.841920 3.810733 2.641676 3.335234 4.745024 12 C 4.199960 3.560310 4.082031 4.422956 5.024576 13 H 3.335029 2.641540 3.810637 3.841843 4.071409 14 H 2.142835 1.098189 2.802953 2.792539 3.115332 15 H 2.792538 2.802951 1.098189 2.142834 3.865262 16 H 5.137884 4.332992 5.131971 5.481291 5.921471 6 7 8 9 10 6 H 0.000000 7 H 2.465430 0.000000 8 H 4.286962 5.197232 0.000000 9 C 5.024824 4.000218 4.784593 0.000000 10 H 5.921774 4.572848 5.829277 1.099455 0.000000 11 H 4.071722 2.982565 4.683451 1.101059 1.853580 12 C 5.327896 4.784689 4.000007 1.326069 2.131663 13 H 4.745036 4.683437 2.982337 2.130584 3.121862 14 H 3.865263 3.863267 1.851586 3.455464 4.417112 15 H 3.115331 1.851586 3.863265 3.000994 3.734501 16 H 6.404559 5.829384 4.572550 2.131662 2.515092 11 12 13 14 15 11 H 0.000000 12 C 2.130583 0.000000 13 H 2.508958 1.101060 0.000000 14 H 3.311496 3.001111 2.327147 0.000000 15 H 2.327039 3.455289 3.311271 2.212034 0.000000 16 H 3.121860 1.099454 1.853580 3.734559 4.416954 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): 4.3833516 1.7201185 1.3167273 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 130.2403316118 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) = 0.748209715105E-01 A.U. after 10 cycles Convg = 0.8019D-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=3.36D-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 -0.000119271 0.000016147 -0.000025525 2 6 -0.000227247 -0.000020589 0.000074243 3 6 -0.000227114 0.000021213 0.000074240 4 6 -0.000119407 -0.000015736 -0.000025432 5 1 0.000010277 -0.000004563 -0.000001019 6 1 0.000010200 0.000004496 -0.000001051 7 1 -0.000017024 0.000001389 0.000006087 8 1 -0.000017021 -0.000001348 0.000006087 9 6 0.000343725 -0.000674556 -0.000045702 10 1 -0.000809494 0.000392856 -0.000203469 11 1 0.000858702 0.000382039 0.000193380 12 6 0.000345248 0.000673536 -0.000045516 13 1 0.000857849 -0.000384653 0.000193401 14 1 -0.000039572 0.000004324 0.000001832 15 1 -0.000039482 -0.000004171 0.000001886 16 1 -0.000810369 -0.000390384 -0.000203442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000858702 RMS 0.000317646 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 14.21543 # 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 -1.725677 0.727276 -0.167148 2 6 0 -0.882508 1.504403 0.516962 3 6 0 -0.886843 -1.501935 0.516815 4 6 0 -1.727825 -0.722312 -0.167148 5 1 0 -2.503786 1.186984 -0.803465 6 1 0 -2.507397 -1.179712 -0.803338 7 1 0 -0.942104 -2.597217 0.469065 8 1 0 -0.934517 2.599844 0.469206 9 6 0 2.489602 -0.666576 -0.359339 10 1 0 3.407172 -1.262471 -0.258539 11 1 0 1.566210 -1.256535 -0.459936 12 6 0 2.491433 0.659491 -0.359268 13 1 0 1.569673 1.252009 -0.459799 14 1 0 -0.091858 1.105941 1.166604 15 1 0 -0.094901 -1.105816 1.166316 16 1 0 3.410646 1.252839 -0.258406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335240 0.000000 3 C 2.478069 3.006341 0.000000 4 C 1.449590 2.478070 1.335240 0.000000 5 H 1.105299 2.114906 3.404104 2.156948 0.000000 6 H 2.156948 3.404105 2.114906 1.105299 2.366698 7 H 3.474335 4.102332 1.097714 2.130115 4.286999 8 H 2.130115 1.097714 4.102332 3.474335 2.465456 9 C 4.443910 4.105140 3.586900 4.222172 5.344797 10 H 5.505777 5.163172 4.370021 5.164138 6.421542 11 H 3.854575 3.817503 2.651742 3.349894 4.759587 12 C 4.222028 3.586800 4.105123 4.443921 5.042596 13 H 3.349675 2.651595 3.817388 3.854489 4.088448 14 H 2.142812 1.098150 2.802720 2.792452 3.115307 15 H 2.792451 2.802718 1.098150 2.142812 3.865191 16 H 5.163948 4.369857 5.163153 5.505763 5.939860 6 7 8 9 10 6 H 0.000000 7 H 2.465456 0.000000 8 H 4.286999 5.197066 0.000000 9 C 5.042860 4.023709 4.804225 0.000000 10 H 5.940183 4.607294 5.856395 1.098721 0.000000 11 H 4.088778 2.992008 4.689200 1.100374 1.851955 12 C 5.344920 4.804317 4.023491 1.326068 2.131352 13 H 4.759599 4.689174 2.991769 2.130101 3.120820 14 H 3.865192 3.863011 1.851536 3.483425 4.459105 15 H 3.115307 1.851536 3.863009 3.033185 3.784081 16 H 6.421641 5.856498 4.606982 2.131352 2.515312 11 12 13 14 15 11 H 0.000000 12 C 2.130100 0.000000 13 H 2.508546 1.100375 0.000000 14 H 3.313022 3.033315 2.329637 0.000000 15 H 2.329529 3.483223 3.312763 2.211759 0.000000 16 H 3.120819 1.098720 1.851955 3.784147 4.458918 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): 4.3793293 1.7001092 1.3053818 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 130.0786191393 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) = 0.747601811045E-01 A.U. after 10 cycles Convg = 0.8066D-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=3.36D-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 -0.000098586 0.000014669 -0.000022361 2 6 -0.000191771 -0.000017754 0.000055246 3 6 -0.000191659 0.000018287 0.000055242 4 6 -0.000098715 -0.000014334 -0.000022269 5 1 0.000008089 -0.000003713 -0.000000457 6 1 0.000008023 0.000003662 -0.000000469 7 1 -0.000014791 0.000001012 0.000005029 8 1 -0.000014783 -0.000000973 0.000005020 9 6 0.000282770 -0.000300033 -0.000032564 10 1 -0.000346459 0.000174161 -0.000119063 11 1 0.000392348 0.000170980 0.000111981 12 6 0.000283367 0.000299193 -0.000032417 13 1 0.000391981 -0.000172209 0.000112010 14 1 -0.000031530 0.000002955 0.000002038 15 1 -0.000031457 -0.000002837 0.000002063 16 1 -0.000346829 -0.000173066 -0.000119030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392348 RMS 0.000155872 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.725245 0.727275 -0.167287 2 6 0 -0.882056 1.504405 0.516758 3 6 0 -0.886391 -1.501938 0.516611 4 6 0 -1.727393 -0.722313 -0.167288 5 1 0 -2.503327 1.186982 -0.803605 6 1 0 -2.506936 -1.179712 -0.803480 7 1 0 -0.941566 -2.597220 0.468772 8 1 0 -0.933980 2.599846 0.468913 9 6 0 2.488746 -0.666574 -0.358996 10 1 0 3.406116 -1.262455 -0.262482 11 1 0 1.565598 -1.256559 -0.455443 12 6 0 2.490577 0.659492 -0.358926 13 1 0 1.569061 1.252034 -0.455307 14 1 0 -0.091517 1.105930 1.166498 15 1 0 -0.094560 -1.105807 1.166212 16 1 0 3.409590 1.252827 -0.262349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335222 0.000000 3 C 2.478061 3.006347 0.000000 4 C 1.449590 2.478062 1.335222 0.000000 5 H 1.105279 2.114861 3.404078 2.156938 0.000000 6 H 2.156938 3.404078 2.114861 1.105279 2.366697 7 H 3.474333 4.102338 1.097713 2.130110 4.286983 8 H 2.130110 1.097713 4.102337 3.474334 2.465428 9 C 4.442667 4.103949 3.585536 4.220863 5.343607 10 H 5.504449 5.162475 4.369205 5.162725 6.419819 11 H 3.853347 3.815640 2.649028 3.348468 4.759019 12 C 4.220720 3.585436 4.103932 4.442677 5.041335 13 H 3.348250 2.648882 3.815526 3.853260 4.087773 14 H 2.142763 1.098133 2.802705 2.792409 3.115237 15 H 2.792408 2.802704 1.098134 2.142762 3.865128 16 H 5.162535 4.369041 5.162457 5.504435 5.938003 6 7 8 9 10 6 H 0.000000 7 H 2.465428 0.000000 8 H 4.286984 5.197071 0.000000 9 C 5.041598 4.022391 4.803122 0.000000 10 H 5.938326 4.606373 5.855658 1.098161 0.000000 11 H 4.088101 2.989551 4.687662 1.099812 1.850615 12 C 5.343729 4.803214 4.022173 1.326067 2.131054 13 H 4.759030 4.687636 2.989313 2.129825 3.120034 14 H 3.865129 3.862994 1.851527 3.482334 4.459222 15 H 3.115237 1.851528 3.862992 3.031939 3.784235 16 H 6.419918 5.855762 4.606061 2.131054 2.515284 11 12 13 14 15 11 H 0.000000 12 C 2.129825 0.000000 13 H 2.508596 1.099813 0.000000 14 H 3.310298 3.032067 2.325750 0.000000 15 H 2.325643 3.482134 3.310041 2.211739 0.000000 16 H 3.120033 1.098161 1.850616 3.784300 4.459036 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): 4.3797019 1.7012373 1.3060120 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 130.0926842888 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) = 0.747586774306E-01 A.U. after 8 cycles Convg = 0.9410D-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 -0.000108492 0.000000280 -0.000032495 2 6 -0.000192652 -0.000001379 0.000072430 3 6 -0.000192571 0.000001957 0.000072404 4 6 -0.000108585 0.000000033 -0.000032366 5 1 -0.000002183 0.000000066 -0.000010996 6 1 -0.000002217 -0.000000062 -0.000010956 7 1 -0.000015379 0.000000158 0.000005449 8 1 -0.000015370 -0.000000111 0.000005427 9 6 0.000293526 -0.000006110 -0.000041872 10 1 0.000023931 0.000003304 -0.000073105 11 1 0.000024910 0.000003438 0.000065607 12 6 0.000293448 0.000005240 -0.000041687 13 1 0.000024887 -0.000003527 0.000065634 14 1 -0.000023598 -0.000000187 0.000014821 15 1 -0.000023561 0.000000261 0.000014785 16 1 0.000023908 -0.000003360 -0.000073079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293526 RMS 0.000080395 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000675 Magnitude of corrector gradient = 0.0005627841 Magnitude of analytic gradient = 0.0005569954 Magnitude of difference = 0.0000222609 Angle between gradients (degrees)= 2.1998 Pt 58 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24905 NET REACTION COORDINATE UP TO THIS POINT = 14.46448 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.730682 0.727286 -0.169014 2 6 0 -0.891867 1.504337 0.520546 3 6 0 -0.896198 -1.501840 0.520398 4 6 0 -1.732836 -0.722308 -0.169006 5 1 0 -2.504476 1.187038 -0.810572 6 1 0 -2.508110 -1.179766 -0.810417 7 1 0 -0.950841 -2.597127 0.472109 8 1 0 -0.943249 2.599781 0.472238 9 6 0 2.503599 -0.666592 -0.361168 10 1 0 3.426008 -1.262580 -0.305423 11 1 0 1.575255 -1.256429 -0.417024 12 6 0 2.505425 0.659466 -0.361088 13 1 0 1.578708 1.251865 -0.416869 14 1 0 -0.105931 1.105803 1.175842 15 1 0 -0.108951 -1.105636 1.175532 16 1 0 3.429472 1.252903 -0.305272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335258 0.000000 3 C 2.478035 3.006180 0.000000 4 C 1.449595 2.478035 1.335258 0.000000 5 H 1.105317 2.114962 3.404131 2.156997 0.000000 6 H 2.156997 3.404132 2.114961 1.105316 2.366807 7 H 3.474322 4.102174 1.097712 2.130139 4.287069 8 H 2.130139 1.097712 4.102174 3.474322 2.465537 9 C 4.461945 4.125474 3.610182 4.241157 5.358985 10 H 5.528980 5.194429 4.406890 5.188851 6.436337 11 H 3.863400 3.819366 2.654631 3.360099 4.771752 12 C 4.241002 3.610080 4.125445 4.461956 5.057615 13 H 3.359863 2.654473 3.819230 3.863304 4.102633 14 H 2.142832 1.098151 2.802487 2.792388 3.115358 15 H 2.792386 2.802485 1.098151 2.142832 3.865166 16 H 5.188644 4.406717 5.194397 5.528964 5.955787 6 7 8 9 10 6 H 0.000000 7 H 2.465537 0.000000 8 H 4.287069 5.196914 0.000000 9 C 5.057904 4.044066 4.821257 0.000000 10 H 5.956142 4.641376 5.883280 1.099612 0.000000 11 H 4.102987 2.994860 4.690843 1.101294 1.854124 12 C 5.359123 4.821347 4.043835 1.326060 2.131861 13 H 4.771770 4.690804 2.994604 2.130494 3.122078 14 H 3.865167 3.862746 1.851521 3.509051 4.503108 15 H 3.115357 1.851521 3.862744 3.062617 3.835856 16 H 6.436453 5.883383 4.641043 2.131860 2.515486 11 12 13 14 15 11 H 0.000000 12 C 2.130493 0.000000 13 H 2.508297 1.101296 0.000000 14 H 3.308135 3.062769 2.322945 0.000000 15 H 2.322827 3.508810 3.307831 2.211441 0.000000 16 H 3.122076 1.099611 1.854125 3.835937 4.502879 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): 4.3755710 1.6828924 1.2955850 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 129.9345695300 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) = 0.747141663282E-01 A.U. after 10 cycles Convg = 0.9019D-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= 40 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=3.34D-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 -0.000068656 0.000027943 -0.000019480 2 6 -0.000190453 -0.000033834 0.000059455 3 6 -0.000190304 0.000034281 0.000059458 4 6 -0.000068883 -0.000027598 -0.000019379 5 1 0.000021959 -0.000007485 0.000007112 6 1 0.000021805 0.000007347 0.000007019 7 1 -0.000013580 0.000001701 0.000005771 8 1 -0.000013565 -0.000001678 0.000005780 9 6 0.000260609 -0.000769075 -0.000037259 10 1 -0.000952229 0.000449176 -0.000123645 11 1 0.000985615 0.000435149 0.000115540 12 6 0.000262199 0.000768300 -0.000037019 13 1 0.000984726 -0.000438208 0.000115534 14 1 -0.000043132 0.000006711 -0.000007687 15 1 -0.000042963 -0.000006515 -0.000007556 16 1 -0.000953149 -0.000446215 -0.000123642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985615 RMS 0.000354031 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 14.71381 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.736268 0.727295 -0.170794 2 6 0 -0.902562 1.504276 0.524992 3 6 0 -0.906890 -1.501748 0.524843 4 6 0 -1.738428 -0.722301 -0.170778 5 1 0 -2.505317 1.187089 -0.817971 6 1 0 -2.508978 -1.179814 -0.817787 7 1 0 -0.961332 -2.597042 0.476462 8 1 0 -0.953732 2.599726 0.476578 9 6 0 2.519484 -0.666617 -0.363957 10 1 0 3.442143 -1.262715 -0.343038 11 1 0 1.590617 -1.256224 -0.384974 12 6 0 2.521301 0.659444 -0.363865 13 1 0 1.594052 1.251597 -0.384798 14 1 0 -0.121316 1.105726 1.185778 15 1 0 -0.124312 -1.105513 1.185446 16 1 0 3.445591 1.253007 -0.342864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335246 0.000000 3 C 2.477985 3.006027 0.000000 4 C 1.449597 2.477985 1.335246 0.000000 5 H 1.105299 2.114942 3.404110 2.157023 0.000000 6 H 2.157023 3.404110 2.114942 1.105299 2.366906 7 H 3.474288 4.102026 1.097713 2.130129 4.287084 8 H 2.130129 1.097713 4.102025 3.474289 2.465526 9 C 4.482379 4.148904 3.636956 4.262656 5.375033 10 H 5.550293 5.223618 4.441222 5.211530 6.449759 11 H 3.879224 3.829405 2.669381 3.378387 4.788939 12 C 4.262484 3.636846 4.148861 4.482387 5.074595 13 H 3.378124 2.669204 3.829239 3.879111 4.122697 14 H 2.142794 1.098101 2.802299 2.792307 3.115300 15 H 2.792306 2.802297 1.098101 2.142794 3.865085 16 H 5.211299 4.441030 5.223570 5.550271 5.970207 6 7 8 9 10 6 H 0.000000 7 H 2.465526 0.000000 8 H 4.287085 5.196773 0.000000 9 C 5.074915 4.068037 4.841355 0.000000 10 H 5.970603 4.673607 5.908802 1.098668 0.000000 11 H 4.123086 3.008705 4.699397 1.100396 1.852013 12 C 5.375185 4.841444 4.067787 1.326062 2.131450 13 H 4.788956 4.699338 3.008425 2.129884 3.120729 14 H 3.865087 3.862544 1.851464 3.537895 4.543680 15 H 3.115299 1.851464 3.862541 3.095632 3.883372 16 H 6.449888 5.908903 4.673240 2.131449 2.515724 11 12 13 14 15 11 H 0.000000 12 C 2.129883 0.000000 13 H 2.507823 1.100397 0.000000 14 H 3.313123 3.095802 2.330338 0.000000 15 H 2.330218 3.537613 3.312764 2.211241 0.000000 16 H 3.120728 1.098667 1.852014 3.883460 4.543408 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): 4.3699298 1.6636622 1.2846901 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 129.7727957487 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) = 0.746656894597E-01 A.U. after 10 cycles Convg = 0.9011D-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=2.49D-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=3.34D-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 -0.000057800 0.000018733 -0.000013507 2 6 -0.000140000 -0.000021379 0.000032160 3 6 -0.000139904 0.000021715 0.000032156 4 6 -0.000057992 -0.000018467 -0.000013394 5 1 0.000012060 -0.000004531 0.000004420 6 1 0.000011940 0.000004446 0.000004375 7 1 -0.000010520 0.000001110 0.000003484 8 1 -0.000010501 -0.000001085 0.000003477 9 6 0.000191648 -0.000285233 -0.000018416 10 1 -0.000345999 0.000166104 -0.000071596 11 1 0.000377557 0.000162650 0.000066493 12 6 0.000192118 0.000284660 -0.000018254 13 1 0.000377249 -0.000163879 0.000066515 14 1 -0.000026836 0.000003232 -0.000003204 15 1 -0.000026713 -0.000003111 -0.000003141 16 1 -0.000346308 -0.000164965 -0.000071570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377557 RMS 0.000139973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.735678 0.727295 -0.170986 2 6 0 -0.901924 1.504278 0.524694 3 6 0 -0.906253 -1.501751 0.524545 4 6 0 -1.737838 -0.722302 -0.170971 5 1 0 -2.504702 1.187088 -0.818152 6 1 0 -2.508360 -1.179815 -0.817972 7 1 0 -0.960571 -2.597044 0.476036 8 1 0 -0.952971 2.599727 0.476154 9 6 0 2.518294 -0.666614 -0.363468 10 1 0 3.440459 -1.262694 -0.348448 11 1 0 1.589967 -1.256266 -0.378757 12 6 0 2.520111 0.659444 -0.363377 13 1 0 1.593403 1.251640 -0.378582 14 1 0 -0.120817 1.105709 1.185602 15 1 0 -0.123816 -1.105497 1.185273 16 1 0 3.443907 1.252992 -0.348275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335222 0.000000 3 C 2.477974 3.006032 0.000000 4 C 1.449598 2.477975 1.335222 0.000000 5 H 1.105275 2.114886 3.404076 2.157011 0.000000 6 H 2.157011 3.404077 2.114886 1.105275 2.366906 7 H 3.474285 4.102030 1.097711 2.130123 4.287065 8 H 2.130123 1.097711 4.102030 3.474286 2.465491 9 C 4.480659 4.147227 3.635043 4.260846 5.373401 10 H 5.548328 5.222528 4.439951 5.209441 6.447247 11 H 3.877834 3.827055 2.665958 3.376770 4.788462 12 C 4.260676 3.634933 4.147185 4.480666 5.072867 13 H 3.376509 2.665782 3.826890 3.877721 4.122118 14 H 2.142733 1.098083 2.802277 2.792252 3.115215 15 H 2.792251 2.802275 1.098083 2.142733 3.865007 16 H 5.209212 4.439760 5.222482 5.548306 5.967502 6 7 8 9 10 6 H 0.000000 7 H 2.465491 0.000000 8 H 4.287066 5.196777 0.000000 9 C 5.073184 4.066181 4.839796 0.000000 10 H 5.967895 4.672187 5.907664 1.098147 0.000000 11 H 4.122504 3.005595 4.697455 1.099870 1.850751 12 C 5.373551 4.839884 4.065933 1.326060 2.131169 13 H 4.788476 4.697396 3.005317 2.129636 3.120000 14 H 3.865009 3.862519 1.851455 3.536333 4.543713 15 H 3.115215 1.851456 3.862517 3.093858 3.883435 16 H 6.447375 5.907766 4.671822 2.131168 2.515688 11 12 13 14 15 11 H 0.000000 12 C 2.129636 0.000000 13 H 2.507909 1.099870 0.000000 14 H 3.309521 3.094025 2.325192 0.000000 15 H 2.325075 3.536055 3.309166 2.211209 0.000000 16 H 3.120000 1.098147 1.850753 3.883521 4.543445 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): 4.3703261 1.6651714 1.2855540 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 129.7903405133 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) = 0.746639460043E-01 A.U. after 9 cycles Convg = 0.5240D-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 -0.000070364 0.000000337 -0.000027487 2 6 -0.000139601 -0.000000958 0.000055437 3 6 -0.000139556 0.000001371 0.000055418 4 6 -0.000070485 -0.000000127 -0.000027347 5 1 -0.000000252 0.000000002 -0.000008672 6 1 -0.000000297 -0.000000001 -0.000008624 7 1 -0.000011231 0.000000113 0.000004300 8 1 -0.000011212 -0.000000080 0.000004276 9 6 0.000205331 -0.000012133 -0.000029546 10 1 0.000002278 0.000007032 -0.000056981 11 1 0.000031589 0.000006775 0.000051559 12 6 0.000205226 0.000011524 -0.000029374 13 1 0.000031549 -0.000006889 0.000051585 14 1 -0.000017626 -0.000000082 0.000011225 15 1 -0.000017585 0.000000135 0.000011184 16 1 0.000002238 -0.000007018 -0.000056954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205331 RMS 0.000057399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000001407 Magnitude of corrector gradient = 0.0004059359 Magnitude of analytic gradient = 0.0003976730 Magnitude of difference = 0.0000423946 Angle between gradients (degrees)= 5.9323 Pt 60 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24863 NET REACTION COORDINATE UP TO THIS POINT = 14.96245 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.740367 0.727303 -0.173052 2 6 0 -0.911663 1.504219 0.528799 3 6 0 -0.915988 -1.501664 0.528648 4 6 0 -1.742538 -0.722297 -0.173025 5 1 0 -2.504550 1.187138 -0.825981 6 1 0 -2.508246 -1.179865 -0.825758 7 1 0 -0.969845 -2.596962 0.479770 8 1 0 -0.962232 2.599672 0.479870 9 6 0 2.532385 -0.666632 -0.365637 10 1 0 3.456050 -1.262817 -0.393694 11 1 0 1.602365 -1.256140 -0.338065 12 6 0 2.534193 0.659421 -0.365533 13 1 0 1.605782 1.251458 -0.337866 14 1 0 -0.135595 1.105604 1.195638 15 1 0 -0.138561 -1.105348 1.195275 16 1 0 3.459480 1.253088 -0.393499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335269 0.000000 3 C 2.477959 3.005886 0.000000 4 C 1.449602 2.477959 1.335269 0.000000 5 H 1.105323 2.115008 3.404146 2.157071 0.000000 6 H 2.157071 3.404146 2.115007 1.105323 2.367007 7 H 3.474280 4.101886 1.097710 2.130156 4.287157 8 H 2.130156 1.097710 4.101886 3.474280 2.465612 9 C 4.498506 4.168222 3.659002 4.279622 5.386938 10 H 5.568843 5.252085 4.474648 5.231269 6.458940 11 H 3.890390 3.832932 2.674616 3.391253 4.803584 12 C 4.279430 3.658884 4.168164 4.498514 5.087183 13 H 3.390961 2.674420 3.832734 3.890260 4.139713 14 H 2.142830 1.098112 2.802094 2.792261 3.115372 15 H 2.792260 2.802091 1.098112 2.142829 3.865084 16 H 5.231009 4.474437 5.252021 5.568818 5.980054 6 7 8 9 10 6 H 0.000000 7 H 2.465612 0.000000 8 H 4.287158 5.196639 0.000000 9 C 5.087542 4.087359 4.857568 0.000000 10 H 5.980500 4.704405 5.933224 1.099718 0.000000 11 H 4.140143 3.013789 4.702494 1.101461 1.854532 12 C 5.387111 4.857659 4.087085 1.326054 2.132044 13 H 4.803603 4.702417 3.013481 2.130360 3.122209 14 H 3.865085 3.862309 1.851457 3.563217 4.586426 15 H 3.115370 1.851457 3.862306 3.124559 3.933300 16 H 6.459091 5.933330 4.703998 2.132043 2.515907 11 12 13 14 15 11 H 0.000000 12 C 2.130359 0.000000 13 H 2.507600 1.101463 0.000000 14 H 3.309166 3.124756 2.324930 0.000000 15 H 2.324799 3.562884 3.308744 2.210954 0.000000 16 H 3.122206 1.099718 1.854533 3.933404 4.586101 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): 4.3645220 1.6482693 1.2759942 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 129.6367977057 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) = 0.746355507355E-01 A.U. after 11 cycles Convg = 0.3155D-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=3.32D-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 -0.000027978 0.000036760 -0.000004371 2 6 -0.000139932 -0.000042716 0.000030889 3 6 -0.000139787 0.000042929 0.000030872 4 6 -0.000028313 -0.000036437 -0.000004232 5 1 0.000028502 -0.000009462 0.000015925 6 1 0.000028236 0.000009251 0.000015749 7 1 -0.000009250 0.000002345 0.000004107 8 1 -0.000009215 -0.000002343 0.000004116 9 6 0.000173024 -0.000836448 -0.000024863 10 1 -0.001053514 0.000490036 -0.000012904 11 1 0.001070388 0.000472516 0.000008238 12 6 0.000174595 0.000835930 -0.000024522 13 1 0.001069502 -0.000475867 0.000008173 14 1 -0.000041056 0.000008094 -0.000017218 15 1 -0.000040772 -0.000007858 -0.000016998 16 1 -0.001054432 -0.000486731 -0.000012960 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070388 RMS 0.000380628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.740209 0.727303 -0.172951 2 6 0 -0.911405 1.504224 0.528686 3 6 0 -0.915731 -1.501669 0.528536 4 6 0 -1.742379 -0.722297 -0.172924 5 1 0 -2.504504 1.187136 -0.825664 6 1 0 -2.508202 -1.179863 -0.825440 7 1 0 -0.969623 -2.596967 0.479694 8 1 0 -0.962008 2.599676 0.479793 9 6 0 2.531978 -0.666633 -0.365615 10 1 0 3.453696 -1.262788 -0.395284 11 1 0 1.603907 -1.256147 -0.336485 12 6 0 2.533784 0.659423 -0.365511 13 1 0 1.607321 1.251458 -0.336285 14 1 0 -0.135184 1.105610 1.195264 15 1 0 -0.138149 -1.105356 1.194900 16 1 0 3.457123 1.253069 -0.395087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335221 0.000000 3 C 2.477936 3.005896 0.000000 4 C 1.449601 2.477936 1.335221 0.000000 5 H 1.105273 2.114894 3.404076 2.157043 0.000000 6 H 2.157043 3.404077 2.114894 1.105273 2.367001 7 H 3.474265 4.101896 1.097710 2.130129 4.287103 8 H 2.130129 1.097710 4.101896 3.474265 2.465519 9 C 4.497972 4.167646 3.658344 4.279060 5.386488 10 H 5.566555 5.250160 4.472404 5.228840 6.456585 11 H 3.891520 3.833401 2.675278 3.392548 4.804994 12 C 4.278866 3.658224 4.167588 4.497979 5.086705 13 H 3.392252 2.675079 3.833199 3.891387 4.141345 14 H 2.142716 1.098061 2.802085 2.792178 3.115201 15 H 2.792176 2.802083 1.098061 2.142716 3.864949 16 H 5.228578 4.472189 5.250096 5.566529 5.977520 6 7 8 9 10 6 H 0.000000 7 H 2.465519 0.000000 8 H 4.287104 5.196648 0.000000 9 C 5.087067 4.086801 4.857100 0.000000 10 H 5.977971 4.702272 5.931511 1.098110 0.000000 11 H 4.141779 3.014465 4.702935 1.099860 1.850735 12 C 5.386662 4.857191 4.086525 1.326057 2.131201 13 H 4.805010 4.702854 3.014155 2.129536 3.119938 14 H 3.864950 3.862305 1.851424 3.562434 4.584671 15 H 3.115201 1.851424 3.862302 3.123661 3.931262 16 H 6.456737 5.931618 4.701860 2.131201 2.515859 11 12 13 14 15 11 H 0.000000 12 C 2.129536 0.000000 13 H 2.507608 1.099860 0.000000 14 H 3.308865 3.123858 2.324486 0.000000 15 H 2.324357 3.562099 3.308438 2.210967 0.000000 16 H 3.119937 1.098110 1.850737 3.931364 4.584343 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): 4.3647918 1.6488355 1.2763081 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 129.6496308380 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) = 0.746279010028E-01 A.U. after 9 cycles Convg = 0.2202D-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 -0.000053995 0.000000165 -0.000024144 2 6 -0.000116538 -0.000000571 0.000049800 3 6 -0.000116514 0.000000912 0.000049782 4 6 -0.000054149 0.000000000 -0.000023979 5 1 0.000000405 0.000000017 -0.000007646 6 1 0.000000359 -0.000000018 -0.000007598 7 1 -0.000009531 0.000000070 0.000004006 8 1 -0.000009513 -0.000000042 0.000003986 9 6 0.000166788 0.000002543 -0.000027142 10 1 0.000012562 -0.000001232 -0.000043207 11 1 0.000015204 -0.000001009 0.000038431 12 6 0.000166620 -0.000003037 -0.000026966 13 1 0.000015175 0.000000936 0.000038460 14 1 -0.000014723 -0.000000030 0.000009715 15 1 -0.000014686 0.000000073 0.000009677 16 1 0.000012534 0.000001222 -0.000043177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166788 RMS 0.000046682 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 = 0.0003247960 Magnitude of analytic gradient = 0.0003234195 Magnitude of difference = 0.0000071503 Angle between gradients (degrees)= 1.2404 Pt 61 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.741065 0.727304 -0.173005 2 6 0 -0.912294 1.504228 0.528658 3 6 0 -0.916620 -1.501671 0.528507 4 6 0 -1.743239 -0.722295 -0.172975 5 1 0 -2.505467 1.187135 -0.825585 6 1 0 -2.509173 -1.179859 -0.825351 7 1 0 -0.970724 -2.596969 0.479884 8 1 0 -0.963105 2.599682 0.479979 9 6 0 2.533653 -0.666636 -0.365557 10 1 0 3.455075 -1.262832 -0.388532 11 1 0 1.605817 -1.256110 -0.342953 12 6 0 2.535456 0.659420 -0.365450 13 1 0 1.609226 1.251412 -0.342749 14 1 0 -0.135777 1.105641 1.194889 15 1 0 -0.138736 -1.105386 1.194517 16 1 0 3.458497 1.253111 -0.388331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335217 0.000000 3 C 2.477934 3.005902 0.000000 4 C 1.449600 2.477935 1.335217 0.000000 5 H 1.105267 2.114881 3.404068 2.157038 0.000000 6 H 2.157038 3.404069 2.114881 1.105267 2.366997 7 H 3.474260 4.101904 1.097711 2.130120 4.287089 8 H 2.130120 1.097711 4.101903 3.474260 2.465495 9 C 4.500373 4.169751 3.660740 4.281587 5.388954 10 H 5.568389 5.250883 4.473223 5.230785 6.459211 11 H 3.894153 3.836672 2.680006 3.395589 4.806770 12 C 4.281388 3.660616 4.169689 4.500379 5.089314 13 H 3.395284 2.679800 3.836463 3.894016 4.143424 14 H 2.142714 1.098050 2.802117 2.792192 3.115186 15 H 2.792190 2.802114 1.098050 2.142714 3.864955 16 H 5.230514 4.473001 5.250816 5.568362 5.980335 6 7 8 9 10 6 H 0.000000 7 H 2.465495 0.000000 8 H 4.287090 5.196657 0.000000 9 C 5.089686 4.089207 4.859123 0.000000 10 H 5.980799 4.703378 5.932422 1.097723 0.000000 11 H 4.143871 3.018862 4.705710 1.099486 1.849832 12 C 5.389132 4.859215 4.088923 1.326057 2.131029 13 H 4.806786 4.705625 3.018542 2.129317 3.119403 14 H 3.864957 3.862343 1.851411 3.563960 4.583787 15 H 3.115186 1.851412 3.862340 3.125380 3.930180 16 H 6.459366 5.932530 4.702954 2.131029 2.515945 11 12 13 14 15 11 H 0.000000 12 C 2.129317 0.000000 13 H 2.507524 1.099487 0.000000 14 H 3.313001 3.125581 2.330368 0.000000 15 H 2.330236 3.563614 3.312560 2.211029 0.000000 16 H 3.119403 1.097723 1.849833 3.930284 4.583449 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): 4.3647814 1.6469261 1.2751621 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 129.6332649442 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) = 0.746287794390E-01 A.U. after 9 cycles Convg = 0.8095D-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 -0.000058483 -0.000002789 -0.000019062 2 6 -0.000097056 0.000003409 0.000033200 3 6 -0.000097049 -0.000003133 0.000033184 4 6 -0.000058624 0.000002975 -0.000018896 5 1 -0.000004158 0.000001030 -0.000008521 6 1 -0.000004220 -0.000001021 -0.000008475 7 1 -0.000008793 -0.000000251 0.000002566 8 1 -0.000008772 0.000000280 0.000002545 9 6 0.000145020 0.000197496 -0.000015677 10 1 0.000269581 -0.000117025 -0.000056149 11 1 -0.000236277 -0.000110560 0.000051892 12 6 0.000144347 -0.000197922 -0.000015545 13 1 -0.000236031 0.000111189 0.000051946 14 1 -0.000009684 -0.000001412 0.000011562 15 1 -0.000009636 0.000001440 0.000011524 16 1 0.000269835 0.000116293 -0.000056095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269835 RMS 0.000099007 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000006025 Magnitude of corrector gradient = 0.0002604698 Magnitude of analytic gradient = 0.0006859402 Magnitude of difference = 0.0006192391 Angle between gradients (degrees)= 64.3106 Pt 61 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.740231 0.727303 -0.172865 2 6 0 -0.911211 1.504229 0.528513 3 6 0 -0.915537 -1.501675 0.528363 4 6 0 -1.742401 -0.722296 -0.172838 5 1 0 -2.504718 1.187133 -0.825360 6 1 0 -2.508416 -1.179859 -0.825136 7 1 0 -0.969427 -2.596972 0.479507 8 1 0 -0.961812 2.599680 0.479607 9 6 0 2.531806 -0.666631 -0.365521 10 1 0 3.453966 -1.262800 -0.395733 11 1 0 1.603316 -1.256174 -0.335887 12 6 0 2.533611 0.659421 -0.365417 13 1 0 1.606729 1.251485 -0.335686 14 1 0 -0.134827 1.105615 1.194910 15 1 0 -0.137792 -1.105362 1.194546 16 1 0 3.457391 1.253082 -0.395536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335222 0.000000 3 C 2.477939 3.005907 0.000000 4 C 1.449601 2.477940 1.335222 0.000000 5 H 1.105276 2.114896 3.404079 2.157043 0.000000 6 H 2.157043 3.404080 2.114896 1.105276 2.366996 7 H 3.474267 4.101907 1.097710 2.130130 4.287103 8 H 2.130130 1.097710 4.101906 3.474267 2.465520 9 C 4.497828 4.167289 3.657937 4.278910 5.386508 10 H 5.566853 5.250281 4.472535 5.229155 6.456986 11 H 3.891023 3.832735 2.674289 3.391967 4.804714 12 C 4.278716 3.657815 4.167230 4.497834 5.086727 13 H 3.391669 2.674088 3.832532 3.890888 4.141005 14 H 2.142720 1.098067 2.802098 2.792184 3.115208 15 H 2.792182 2.802096 1.098067 2.142720 3.864957 16 H 5.228891 4.472318 5.250217 5.566827 5.977946 6 7 8 9 10 6 H 0.000000 7 H 2.465520 0.000000 8 H 4.287104 5.196658 0.000000 9 C 5.087089 4.086431 4.856789 0.000000 10 H 5.978399 4.702389 5.931616 1.098504 0.000000 11 H 4.141440 3.013572 4.702395 1.100242 1.851629 12 C 5.386681 4.856879 4.086154 1.326054 2.131410 13 H 4.804728 4.702313 3.013260 2.129748 3.120500 14 H 3.864958 3.862319 1.851430 3.561844 4.584645 15 H 3.115208 1.851431 3.862316 3.122987 3.931222 16 H 6.457136 5.931723 4.701974 2.131410 2.515885 11 12 13 14 15 11 H 0.000000 12 C 2.129748 0.000000 13 H 2.507661 1.100242 0.000000 14 H 3.307949 3.123183 2.323149 0.000000 15 H 2.323021 3.561509 3.307521 2.210979 0.000000 16 H 3.120499 1.098503 1.851630 3.931322 4.584317 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): 4.3650802 1.6490312 1.2763968 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 129.6502406927 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) = 0.746285014163E-01 A.U. after 9 cycles Convg = 0.6805D-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 -0.000054204 0.000001242 -0.000025328 2 6 -0.000118586 -0.000002403 0.000053907 3 6 -0.000118553 0.000002764 0.000053872 4 6 -0.000054363 -0.000001091 -0.000025147 5 1 0.000002120 -0.000000514 -0.000007080 6 1 0.000002088 0.000000517 -0.000007010 7 1 -0.000009191 0.000000282 0.000004148 8 1 -0.000009169 -0.000000260 0.000004120 9 6 0.000176232 -0.000205068 -0.000030221 10 1 -0.000246285 0.000121245 -0.000033390 11 1 0.000267606 0.000114347 0.000029468 12 6 0.000176555 0.000204541 -0.000029988 13 1 0.000267294 -0.000115122 0.000029474 14 1 -0.000017484 0.000000890 0.000008308 15 1 -0.000017457 -0.000000842 0.000008251 16 1 -0.000246604 -0.000120529 -0.000033384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267606 RMS 0.000103496 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000010567 Magnitude of corrector gradient = 0.0003582652 Magnitude of analytic gradient = 0.0007170447 Magnitude of difference = 0.0006399818 Angle between gradients (degrees)= 63.0404 Pt 61 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.740556 0.727303 -0.173030 2 6 0 -0.911919 1.504227 0.528804 3 6 0 -0.916245 -1.501671 0.528653 4 6 0 -1.742729 -0.722296 -0.173001 5 1 0 -2.504769 1.187135 -0.825843 6 1 0 -2.508471 -1.179861 -0.825614 7 1 0 -0.970239 -2.596969 0.479913 8 1 0 -0.962622 2.599680 0.480010 9 6 0 2.532822 -0.666634 -0.365666 10 1 0 3.454390 -1.262817 -0.391619 11 1 0 1.604859 -1.256126 -0.340148 12 6 0 2.534626 0.659421 -0.365561 13 1 0 1.608271 1.251433 -0.339945 14 1 0 -0.135677 1.105630 1.195365 15 1 0 -0.138639 -1.105375 1.194996 16 1 0 3.457814 1.253097 -0.391420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335223 0.000000 3 C 2.477938 3.005902 0.000000 4 C 1.449600 2.477938 1.335223 0.000000 5 H 1.105274 2.114896 3.404078 2.157042 0.000000 6 H 2.157042 3.404079 2.114897 1.105274 2.366998 7 H 3.474264 4.101903 1.097711 2.130127 4.287100 8 H 2.130127 1.097711 4.101902 3.474264 2.465513 9 C 4.499103 4.168807 3.659666 4.280251 5.387536 10 H 5.567390 5.250559 4.472852 5.229723 6.457739 11 H 3.892779 3.835206 2.677886 3.394003 4.805670 12 C 4.280054 3.659544 4.168747 4.499109 5.087813 13 H 3.393702 2.677683 3.835000 3.892643 4.142140 14 H 2.142725 1.098059 2.802108 2.792195 3.115208 15 H 2.792193 2.802106 1.098059 2.142725 3.864966 16 H 5.229456 4.472634 5.250493 5.567363 5.978752 6 7 8 9 10 6 H 0.000000 7 H 2.465514 0.000000 8 H 4.287101 5.196655 0.000000 9 C 5.088181 4.088108 4.858199 0.000000 10 H 5.979210 4.702858 5.931999 1.097905 0.000000 11 H 4.142582 3.016868 4.704451 1.099666 1.850259 12 C 5.387712 4.858290 4.087828 1.326057 2.131113 13 H 4.805687 4.704368 3.016552 2.129421 3.119660 14 H 3.864967 3.862332 1.851419 3.563513 4.584392 15 H 3.115208 1.851420 3.862329 3.124878 3.930903 16 H 6.457892 5.932106 4.702439 2.131113 2.515916 11 12 13 14 15 11 H 0.000000 12 C 2.129421 0.000000 13 H 2.507561 1.099667 0.000000 14 H 3.311369 3.125078 2.328044 0.000000 15 H 2.327914 3.563172 3.310934 2.211008 0.000000 16 H 3.119659 1.097905 1.850261 3.931007 4.584058 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): 4.3645455 1.6478646 1.2757452 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 129.6408441226 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) = 0.746282259156E-01 A.U. after 9 cycles Convg = 0.4719D-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 -0.000054064 0.000002003 -0.000019448 2 6 -0.000107399 -0.000002429 0.000038330 3 6 -0.000107372 0.000002725 0.000038316 4 6 -0.000054231 -0.000001817 -0.000019278 5 1 0.000000278 -0.000000286 -0.000005890 6 1 0.000000210 0.000000276 -0.000005858 7 1 -0.000009325 0.000000098 0.000003382 8 1 -0.000009307 -0.000000070 0.000003365 9 6 0.000152757 0.000103489 -0.000019969 10 1 0.000148354 -0.000061948 -0.000051054 11 1 -0.000116188 -0.000057379 0.000046214 12 6 0.000152316 -0.000103939 -0.000019819 13 1 -0.000116065 0.000057664 0.000046255 14 1 -0.000014252 -0.000000076 0.000008242 15 1 -0.000014195 0.000000125 0.000008223 16 1 0.000148483 0.000061565 -0.000051010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152757 RMS 0.000064070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000005688 Magnitude of corrector gradient = 0.0002890489 Magnitude of analytic gradient = 0.0004438882 Magnitude of difference = 0.0003255122 Angle between gradients (degrees)= 47.1160 Pt 61 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.740449 0.727303 -0.172892 2 6 0 -0.911456 1.504230 0.528511 3 6 0 -0.915782 -1.501675 0.528360 4 6 0 -1.742620 -0.722296 -0.172864 5 1 0 -2.504944 1.187133 -0.825370 6 1 0 -2.508645 -1.179858 -0.825143 7 1 0 -0.969729 -2.596972 0.479564 8 1 0 -0.962113 2.599682 0.479662 9 6 0 2.532255 -0.666632 -0.365498 10 1 0 3.454160 -1.262802 -0.394088 11 1 0 1.604007 -1.256163 -0.337441 12 6 0 2.534060 0.659421 -0.365393 13 1 0 1.607419 1.251471 -0.337239 14 1 0 -0.135015 1.105623 1.194833 15 1 0 -0.137978 -1.105370 1.194467 16 1 0 3.457585 1.253083 -0.393889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335219 0.000000 3 C 2.477937 3.005908 0.000000 4 C 1.449601 2.477938 1.335218 0.000000 5 H 1.105271 2.114887 3.404072 2.157040 0.000000 6 H 2.157040 3.404073 2.114887 1.105271 2.366994 7 H 3.474264 4.101908 1.097710 2.130125 4.287095 8 H 2.130125 1.097710 4.101908 3.474265 2.465508 9 C 4.498460 4.167858 3.658584 4.279575 5.387142 10 H 5.567172 5.250358 4.472624 5.229495 6.457484 11 H 3.891863 3.833692 2.675673 3.392936 4.805335 12 C 4.279379 3.658462 4.167798 4.498467 5.087398 13 H 3.392636 2.675471 3.833487 3.891727 4.141732 14 H 2.142712 1.098059 2.802105 2.792182 3.115193 15 H 2.792180 2.802102 1.098060 2.142712 3.864950 16 H 5.229229 4.472406 5.250293 5.567145 5.978484 6 7 8 9 10 6 H 0.000000 7 H 2.465508 0.000000 8 H 4.287096 5.196660 0.000000 9 C 5.087764 4.087081 4.857335 0.000000 10 H 5.978941 4.702561 5.931752 1.098246 0.000000 11 H 4.142171 3.014861 4.703208 1.099990 1.851032 12 C 5.387317 4.857426 4.086802 1.326055 2.131279 13 H 4.805351 4.703125 3.014547 2.129611 3.120137 14 H 3.864951 3.862328 1.851424 3.562282 4.584353 15 H 3.115193 1.851425 3.862325 3.123480 3.930872 16 H 6.457637 5.931860 4.702143 2.131279 2.515887 11 12 13 14 15 11 H 0.000000 12 C 2.129610 0.000000 13 H 2.507636 1.099991 0.000000 14 H 3.309093 3.123678 2.324779 0.000000 15 H 2.324649 3.561943 3.308661 2.210995 0.000000 16 H 3.120136 1.098246 1.851034 3.930974 4.584021 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): 4.3650685 1.6485294 1.2760969 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 129.6466248234 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) = 0.746280984350E-01 A.U. after 9 cycles Convg = 0.3237D-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 -0.000056310 -0.000001582 -0.000025250 2 6 -0.000113492 0.000001184 0.000050489 3 6 -0.000113473 -0.000000843 0.000050461 4 6 -0.000056458 0.000001744 -0.000025072 5 1 -0.000000757 0.000000376 -0.000008570 6 1 -0.000000796 -0.000000368 -0.000008508 7 1 -0.000008814 0.000000010 0.000003598 8 1 -0.000008793 0.000000015 0.000003572 9 6 0.000169166 -0.000071577 -0.000026975 10 1 -0.000076279 0.000042407 -0.000040799 11 1 0.000100306 0.000039645 0.000036855 12 6 0.000169149 0.000071073 -0.000026775 13 1 0.000100185 -0.000039958 0.000036876 14 1 -0.000013632 -0.000000201 0.000010465 15 1 -0.000013600 0.000000238 0.000010413 16 1 -0.000076401 -0.000042163 -0.000040780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169166 RMS 0.000056420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001904 Magnitude of corrector gradient = 0.0003352325 Magnitude of analytic gradient = 0.0003908869 Magnitude of difference = 0.0002236069 Angle between gradients (degrees)= 34.8115 Pt 61 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24796 NET REACTION COORDINATE UP TO THIS POINT = 15.21040 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 6 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001208 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 -1.229136 0.695552 -0.284984 2 6 0 -0.338548 1.410014 0.511908 3 6 0 -0.342818 -1.409205 0.511759 4 6 0 -1.231390 -0.692045 -0.284931 5 1 0 -1.820658 1.227981 -1.046855 6 1 0 -1.825034 -1.222674 -1.046396 7 1 0 -0.245532 -2.495205 0.371459 8 1 0 -0.237785 2.495695 0.371632 9 6 0 1.466218 -0.700347 -0.242109 10 1 0 2.036918 -1.240831 0.528782 11 1 0 1.337125 -1.240160 -1.192200 12 6 0 1.468036 0.696334 -0.242064 13 1 0 1.340643 1.236345 -1.192293 14 1 0 -0.075484 1.051331 1.519815 15 1 0 -0.078292 -1.051334 1.519567 16 1 0 2.040407 1.235248 0.528699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392350 0.000000 3 C 2.418752 2.819221 0.000000 4 C 1.387599 2.418836 1.392333 0.000000 5 H 1.101738 2.158594 3.401182 2.148084 0.000000 6 H 2.148123 3.401322 2.158612 1.101731 2.450658 7 H 3.402841 3.908851 1.099339 2.157348 4.284245 8 H 2.157414 1.099334 3.908825 3.402942 2.474812 9 C 3.035673 2.877385 2.084084 2.697961 3.894820 10 H 3.883156 3.559508 2.385745 3.412496 4.843403 11 H 3.340018 3.568653 2.398804 2.778639 4.010541 12 C 2.697514 2.083641 2.877627 3.035841 3.427221 13 H 2.778387 2.398780 3.568861 3.340262 3.164656 14 H 2.171357 1.101696 2.672430 2.762713 3.108799 15 H 2.762689 2.672329 1.101690 2.171390 3.849368 16 H 3.412223 2.385426 3.559941 3.883440 4.170162 6 7 8 9 10 6 H 0.000000 7 H 2.474768 0.000000 8 H 4.284440 4.990907 0.000000 9 C 3.428126 2.555009 3.673553 0.000000 10 H 4.170874 2.609173 4.377281 1.100951 0.000000 11 H 3.165567 2.554402 4.345403 1.100335 1.857819 12 C 3.895363 3.674051 2.554241 1.396683 2.161119 13 H 4.011181 4.345773 2.554068 2.160879 3.095690 14 H 3.849346 3.731697 1.852256 2.923969 3.270839 15 H 3.108799 1.852265 3.731569 2.369009 2.343433 16 H 4.843959 4.377959 2.608363 2.161103 2.476081 11 12 13 14 15 11 H 0.000000 12 C 2.160997 0.000000 13 H 2.476508 1.100353 0.000000 14 H 3.821181 2.369112 3.065155 0.000000 15 H 3.064758 2.923836 3.821130 2.102667 0.000000 16 H 3.095763 1.100960 1.857817 2.343743 3.270958 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): 4.3906633 3.8935072 2.4705674 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 142.3004243299 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) = 0.110495276175 A.U. after 15 cycles Convg = 0.3391D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.58D-01 Max=4.02D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.71D-02 Max=2.69D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.00D-03 Max=2.96D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.78D-04 Max=9.67D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.66D-04 Max=2.03D-03 LinEq1: Iter= 5 NonCon= 51 RMS=2.10D-05 Max=9.38D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.51D-06 Max=1.06D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.16D-07 Max=1.13D-06 LinEq1: Iter= 8 NonCon= 11 RMS=3.57D-08 Max=3.30D-07 LinEq1: Iter= 9 NonCon= 0 RMS=6.11D-09 Max=5.06D-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 -0.001748507 -0.004150409 -0.002176673 2 6 0.014338342 -0.003676378 -0.003135585 3 6 0.014328535 0.003614165 -0.003112816 4 6 -0.001711816 0.004175646 -0.002157676 5 1 -0.000464242 0.000177001 0.000566523 6 1 -0.000448803 -0.000173468 0.000551693 7 1 0.000215567 0.000202394 -0.000148168 8 1 0.000195825 -0.000194129 -0.000146581 9 6 -0.012879264 -0.006997798 0.005255499 10 1 0.000732584 0.000390481 -0.000536210 11 1 0.000881023 0.000388117 -0.000133441 12 6 -0.012827095 0.007016441 0.005235324 13 1 0.000870214 -0.000380884 -0.000125138 14 1 -0.001104996 0.000439744 0.000298414 15 1 -0.001110053 -0.000436523 0.000299037 16 1 0.000732687 -0.000394401 -0.000534202 ------------------------------------------------------------------- Cartesian Forces: Max 0.014338342 RMS 0.004561659 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 0.24947 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231067 0.690743 -0.287417 2 6 0 -0.322025 1.405802 0.507913 3 6 0 -0.326295 -1.405050 0.507788 4 6 0 -1.233278 -0.687215 -0.287358 5 1 0 -1.827741 1.230865 -1.039399 6 1 0 -1.831924 -1.225503 -1.039086 7 1 0 -0.242815 -2.492966 0.369388 8 1 0 -0.235265 2.493482 0.369600 9 6 0 1.451174 -0.707988 -0.235949 10 1 0 2.048747 -1.236878 0.523238 11 1 0 1.349006 -1.236214 -1.196357 12 6 0 1.453045 0.704003 -0.235915 13 1 0 1.352436 1.232440 -1.196385 14 1 0 -0.089932 1.056303 1.527207 15 1 0 -0.092818 -1.056269 1.527006 16 1 0 2.052248 1.231227 0.523164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403644 0.000000 3 C 2.417295 2.810856 0.000000 4 C 1.377961 2.417346 1.403625 0.000000 5 H 1.101466 2.166093 3.405316 2.144291 0.000000 6 H 2.144303 3.405403 2.166096 1.101465 2.456372 7 H 3.397652 3.902032 1.099856 2.161728 4.285276 8 H 2.161750 1.099866 3.902043 3.397714 2.472946 9 C 3.025478 2.857564 2.049009 2.685025 3.893067 10 H 3.889739 3.550289 2.381039 3.425038 4.853736 11 H 3.346060 3.560496 2.395673 2.792109 4.025275 12 C 2.684639 2.048578 2.857841 3.025635 3.418585 13 H 2.791800 2.395518 3.560717 3.346241 3.184050 14 H 2.174554 1.102261 2.674573 2.764009 3.104500 15 H 2.764018 2.674487 1.102254 2.174573 3.850633 16 H 3.424810 2.380731 3.550728 3.889994 4.182813 6 7 8 9 10 6 H 0.000000 7 H 2.472959 0.000000 8 H 4.285390 4.986454 0.000000 9 C 3.419295 2.534201 3.668812 0.000000 10 H 4.183371 2.617764 4.376746 1.101446 0.000000 11 H 3.184834 2.562201 4.344281 1.100838 1.856514 12 C 3.893469 3.669188 2.533629 1.411993 2.167532 13 H 4.025715 4.344551 2.561900 2.167361 3.088606 14 H 3.850589 3.736472 1.851125 2.931970 3.292503 15 H 3.104506 1.851128 3.736391 2.369223 2.372018 16 H 4.854168 4.377280 2.617172 2.167510 2.468107 11 12 13 14 15 11 H 0.000000 12 C 2.167422 0.000000 13 H 2.468657 1.100850 0.000000 14 H 3.839789 2.369281 3.086974 0.000000 15 H 3.086736 2.931917 3.839767 2.112574 0.000000 16 H 3.088619 1.101459 1.856499 2.372264 3.292666 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): 4.4024226 3.9268632 2.4853588 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 142.3865536609 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) = 0.106933911066 A.U. after 13 cycles Convg = 0.3713D-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=3.92D+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=5.71D-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=8.59D-07 LinEq1: Iter= 8 NonCon= 7 RMS=2.91D-08 Max=2.52D-07 LinEq1: Iter= 9 NonCon= 0 RMS=4.83D-09 Max=3.74D-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 -0.002928071 -0.007068797 -0.003969871 2 6 0.028410302 -0.007577430 -0.007067404 3 6 0.028419731 0.007493547 -0.007043890 4 6 -0.002883436 0.007086670 -0.003972007 5 1 -0.001026701 0.000404200 0.001151919 6 1 -0.001017111 -0.000400149 0.001143259 7 1 0.000423616 0.000379443 -0.000315309 8 1 0.000412943 -0.000380203 -0.000312330 9 6 -0.025998918 -0.012805243 0.010733222 10 1 0.001511250 0.000705284 -0.000928167 11 1 0.001631892 0.000689115 -0.000360330 12 6 -0.025948375 0.012871038 0.010737091 13 1 0.001626899 -0.000690160 -0.000359340 14 1 -0.002068695 0.000785374 0.000743842 15 1 -0.002076831 -0.000780854 0.000747574 16 1 0.001511505 -0.000711836 -0.000928257 ------------------------------------------------------------------- Cartesian Forces: Max 0.028419731 RMS 0.009033031 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 0.49887 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232703 0.686701 -0.289711 2 6 0 -0.305413 1.401394 0.503594 3 6 0 -0.309678 -1.400691 0.503481 4 6 0 -1.234891 -0.683164 -0.289654 5 1 0 -1.835263 1.233920 -1.031331 6 1 0 -1.839393 -1.228528 -1.031061 7 1 0 -0.239763 -2.490500 0.367102 8 1 0 -0.232271 2.491016 0.367330 9 6 0 1.435880 -0.715292 -0.229598 10 1 0 2.059625 -1.232402 0.517622 11 1 0 1.359861 -1.231821 -1.199597 12 6 0 1.437778 0.711347 -0.229562 13 1 0 1.363264 1.228031 -1.199613 14 1 0 -0.103702 1.061289 1.533333 15 1 0 -0.106636 -1.061223 1.533159 16 1 0 2.063127 1.226709 0.517546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414209 0.000000 3 C 2.416265 2.802088 0.000000 4 C 1.369867 2.416310 1.414188 0.000000 5 H 1.101148 2.173588 3.409433 2.141435 0.000000 6 H 2.141442 3.409508 2.173589 1.101148 2.462451 7 H 3.392926 3.894840 1.100533 2.165196 4.286321 8 H 2.165207 1.100543 3.894857 3.392978 2.471059 9 C 3.015052 2.837257 2.013492 2.671640 3.891347 10 H 3.895404 3.539842 2.375314 3.436160 4.863348 11 H 3.351121 3.550749 2.390889 2.803882 4.039432 12 C 2.671272 2.013056 2.837544 3.015200 3.410090 13 H 2.803570 2.390701 3.550977 3.351283 3.202956 14 H 2.176798 1.103051 2.676633 2.765138 3.099292 15 H 2.765163 2.676565 1.103042 2.176818 3.851291 16 H 3.435953 2.375014 3.540287 3.895653 4.194821 6 7 8 9 10 6 H 0.000000 7 H 2.471083 0.000000 8 H 4.286415 4.981522 0.000000 9 C 3.410743 2.513006 3.663258 0.000000 10 H 4.195328 2.625386 4.374839 1.102179 0.000000 11 H 3.203692 2.568582 4.341620 1.101580 1.854322 12 C 3.891704 3.663601 2.512482 1.426639 2.173278 13 H 4.039814 4.341862 2.568302 2.173178 3.080186 14 H 3.851234 3.740830 1.849382 2.938448 3.312502 15 H 3.099300 1.849391 3.740768 2.367771 2.398605 16 H 4.863747 4.375338 2.624860 2.173253 2.459113 11 12 13 14 15 11 H 0.000000 12 C 2.173233 0.000000 13 H 2.459854 1.101596 0.000000 14 H 3.856070 2.367787 3.106249 0.000000 15 H 3.106070 2.938436 3.856078 2.122514 0.000000 16 H 3.080184 1.102194 1.854305 2.398820 3.312699 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): 4.4154183 3.9621732 2.5005207 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 142.4904925723 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) = 0.101280157374 A.U. after 13 cycles Convg = 0.2042D-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=8.31D-07 LinEq1: Iter= 8 NonCon= 3 RMS=2.26D-08 Max=1.67D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.74D-09 Max=2.66D-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 -0.003342471 -0.008217721 -0.005145466 2 6 0.039567693 -0.010986609 -0.010764423 3 6 0.039584140 0.010870879 -0.010739364 4 6 -0.003295463 0.008234655 -0.005150614 5 1 -0.001517987 0.000616736 0.001710075 6 1 -0.001509912 -0.000611101 0.001703159 7 1 0.000669930 0.000549379 -0.000488277 8 1 0.000660175 -0.000550024 -0.000485387 9 6 -0.036735081 -0.016765247 0.015395970 10 1 0.001940416 0.001011411 -0.001214903 11 1 0.002030291 0.000986109 -0.000413961 12 6 -0.036679742 0.016864542 0.015404201 13 1 0.002025307 -0.000989935 -0.000411939 14 1 -0.002663789 0.001040861 0.000905780 15 1 -0.002673273 -0.001034819 0.000910606 16 1 0.001939767 -0.001019114 -0.001215457 ------------------------------------------------------------------- Cartesian Forces: Max 0.039584140 RMS 0.012584618 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 0.74827 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233969 0.683455 -0.291806 2 6 0 -0.288742 1.396704 0.498839 3 6 0 -0.293000 -1.396050 0.498736 4 6 0 -1.236139 -0.679912 -0.291751 5 1 0 -1.843124 1.237200 -1.022589 6 1 0 -1.847220 -1.231779 -1.022348 7 1 0 -0.236105 -2.487735 0.364482 8 1 0 -0.228656 2.488247 0.364723 9 6 0 1.420274 -0.722104 -0.223017 10 1 0 2.069144 -1.227503 0.512129 11 1 0 1.369336 -1.227015 -1.201841 12 6 0 1.422193 0.718202 -0.222977 13 1 0 1.372716 1.223205 -1.201848 14 1 0 -0.116335 1.066154 1.538062 15 1 0 -0.119313 -1.066059 1.537912 16 1 0 2.072642 1.221773 0.512050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423832 0.000000 3 C 2.415517 2.792757 0.000000 4 C 1.363369 2.415559 1.423810 0.000000 5 H 1.100794 2.180891 3.413403 2.139596 0.000000 6 H 2.139600 3.413471 2.180890 1.100795 2.468982 7 H 3.388642 3.887119 1.101380 2.167703 4.287379 8 H 2.167708 1.101392 3.887141 3.388689 2.469061 9 C 3.004220 2.816232 1.977483 2.657637 3.889467 10 H 3.899824 3.527927 2.368187 3.445428 4.871956 11 H 3.354885 3.539129 2.384092 2.813553 4.052700 12 C 2.657281 1.977039 2.816526 3.004360 3.401622 13 H 2.813238 2.383879 3.539363 3.355033 3.220862 14 H 2.178068 1.104071 2.678405 2.766030 3.093217 15 H 2.766067 2.678355 1.104060 2.178090 3.851323 16 H 3.445236 2.367892 3.528376 3.900068 4.205779 6 7 8 9 10 6 H 0.000000 7 H 2.469092 0.000000 8 H 4.287460 4.975988 0.000000 9 C 3.402237 2.491224 3.656606 0.000000 10 H 4.206250 2.631379 4.371317 1.103131 0.000000 11 H 3.221563 2.572979 4.337150 1.102555 1.851330 12 C 3.889792 3.656924 2.490733 1.440308 2.178232 13 H 4.053042 4.337368 2.572716 2.178210 3.070618 14 H 3.851254 3.744564 1.847076 2.942861 3.330123 15 H 3.093227 1.847090 3.744519 2.364214 2.422322 16 H 4.872331 4.371789 2.630900 2.178203 2.449279 11 12 13 14 15 11 H 0.000000 12 C 2.178265 0.000000 13 H 2.450222 1.102571 0.000000 14 H 3.869484 2.364190 3.122346 0.000000 15 H 3.122216 2.942883 3.869518 2.132215 0.000000 16 H 3.070607 1.103147 1.851309 2.422507 3.330352 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): 4.4302798 4.0001396 2.5163800 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 142.6181186936 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) = 0.940742899535E-01 A.U. after 12 cycles Convg = 0.4060D-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=7.00D-05 Max=8.58D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.90D-06 Max=9.54D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.24D-06 Max=8.12D-06 LinEq1: Iter= 7 NonCon= 25 RMS=1.35D-07 Max=8.20D-07 LinEq1: Iter= 8 NonCon= 3 RMS=1.80D-08 Max=1.06D-07 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=1.81D-08 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 -0.002987364 -0.007901656 -0.005619728 2 6 0.047502085 -0.013869335 -0.014144869 3 6 0.047524801 0.013731155 -0.014118169 4 6 -0.002942609 0.007916735 -0.005625898 5 1 -0.001885964 0.000792956 0.002195527 6 1 -0.001879391 -0.000786344 0.002189448 7 1 0.000957323 0.000716739 -0.000667953 8 1 0.000947870 -0.000718253 -0.000665213 9 6 -0.044838047 -0.018667450 0.019077580 10 1 0.002000549 0.001273941 -0.001368467 11 1 0.002071095 0.001244220 -0.000302052 12 6 -0.044781107 0.018791044 0.019088800 13 1 0.002065596 -0.001248486 -0.000300097 14 1 -0.002871732 0.001180220 0.000812578 15 1 -0.002882010 -0.001173794 0.000817630 16 1 0.001998906 -0.001281691 -0.001369115 ------------------------------------------------------------------- Cartesian Forces: Max 0.047524801 RMS 0.015149385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 0.99767 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234848 0.680919 -0.293685 2 6 0 -0.272063 1.391738 0.493636 3 6 0 -0.276313 -1.391132 0.493541 4 6 0 -1.237003 -0.677371 -0.293632 5 1 0 -1.851166 1.240672 -1.013220 6 1 0 -1.855239 -1.235223 -1.013001 7 1 0 -0.231738 -2.484664 0.361491 8 1 0 -0.224326 2.485169 0.361743 9 6 0 1.404385 -0.728382 -0.216214 10 1 0 2.077041 -1.222279 0.506936 11 1 0 1.377187 -1.221879 -1.203060 12 6 0 1.406322 0.724524 -0.216171 13 1 0 1.380545 1.218053 -1.203059 14 1 0 -0.127545 1.070769 1.541357 15 1 0 -0.130564 -1.070650 1.541229 16 1 0 2.080532 1.216519 0.506855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432512 0.000000 3 C 2.414934 2.782873 0.000000 4 C 1.358291 2.414976 1.432489 0.000000 5 H 1.100410 2.187921 3.417146 2.138666 0.000000 6 H 2.138668 3.417209 2.187918 1.100412 2.475898 7 H 3.384730 3.878863 1.102378 2.169344 4.288416 8 H 2.169345 1.102391 3.878889 3.384773 2.466963 9 C 2.992938 2.794507 1.941065 2.643014 3.887287 10 H 3.902789 3.514477 2.359441 3.452640 4.879325 11 H 3.357131 3.525592 2.375113 2.820911 4.064784 12 C 2.642667 1.940613 2.794808 2.993071 3.393070 13 H 2.820595 2.374880 3.525830 3.357268 3.237362 14 H 2.178413 1.105272 2.679740 2.766600 3.086357 15 H 2.766648 2.679706 1.105260 2.178438 3.850700 16 H 3.452459 2.359149 3.514930 3.903029 4.215384 6 7 8 9 10 6 H 0.000000 7 H 2.467000 0.000000 8 H 4.288486 4.969839 0.000000 9 C 3.393656 2.468839 3.648786 0.000000 10 H 4.215828 2.635380 4.366066 1.104241 0.000000 11 H 3.238037 2.575089 4.330780 1.103695 1.847669 12 C 3.887586 3.649085 2.468373 1.452907 2.182381 13 H 4.065093 4.330980 2.574839 2.182439 3.060132 14 H 3.850620 3.747539 1.844284 2.944964 3.344891 15 H 3.086369 1.844303 3.747509 2.358351 2.442595 16 H 4.879682 4.366518 2.634938 2.182348 2.438800 11 12 13 14 15 11 H 0.000000 12 C 2.182495 0.000000 13 H 2.439935 1.103714 0.000000 14 H 3.879727 2.358291 3.134940 0.000000 15 H 3.134853 2.945016 3.879784 2.141421 0.000000 16 H 3.060112 1.104257 1.847644 2.442753 3.345148 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): 4.4472318 4.0409872 2.5330523 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 142.7716444797 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) = 0.857811978508E-01 A.U. after 12 cycles Convg = 0.3428D-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=6.32D-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=1.43D-08 Max=6.77D-08 LinEq1: Iter= 9 NonCon= 0 RMS=2.15D-09 Max=1.43D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 57.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002147768 -0.006867983 -0.005605763 2 6 0.052945619 -0.016267174 -0.017184834 3 6 0.052974534 0.016113821 -0.017157216 4 6 -0.002107487 0.006880112 -0.005612376 5 1 -0.002135097 0.000931805 0.002604293 6 1 -0.002129819 -0.000924547 0.002598877 7 1 0.001262931 0.000871916 -0.000845998 8 1 0.001253698 -0.000874429 -0.000843467 9 6 -0.050843348 -0.019122822 0.021943566 10 1 0.001799113 0.001476775 -0.001401616 11 1 0.001858073 0.001447347 -0.000098439 12 6 -0.050787046 0.019264096 0.021956292 13 1 0.001852153 -0.001451136 -0.000096603 14 1 -0.002790762 0.001222894 0.000570270 15 1 -0.002801335 -0.001216857 0.000575240 16 1 0.001796542 -0.001483817 -0.001402224 ------------------------------------------------------------------- Cartesian Forces: Max 0.052974534 RMS 0.016974470 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 1.24706 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235352 0.678970 -0.295349 2 6 0 -0.255425 1.386523 0.488003 3 6 0 -0.259664 -1.385966 0.487917 4 6 0 -1.237496 -0.675419 -0.295299 5 1 0 -1.859247 1.244292 -1.003288 6 1 0 -1.863303 -1.238816 -1.003087 7 1 0 -0.226641 -2.481312 0.358125 8 1 0 -0.219261 2.481806 0.358385 9 6 0 1.388262 -0.734125 -0.209217 10 1 0 2.083198 -1.216837 0.502191 11 1 0 1.383312 -1.216510 -1.203303 12 6 0 1.390216 0.730312 -0.209169 13 1 0 1.386648 1.212671 -1.203296 14 1 0 -0.137172 1.075048 1.543278 15 1 0 -0.140229 -1.074908 1.543167 16 1 0 2.086679 1.211053 0.502108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440323 0.000000 3 C 2.414421 2.772492 0.000000 4 C 1.354390 2.414463 1.440298 0.000000 5 H 1.100005 2.194636 3.420616 2.138484 0.000000 6 H 2.138484 3.420676 2.194631 1.100007 2.483111 7 H 3.381110 3.870122 1.103503 2.170263 4.289402 8 H 2.170260 1.103518 3.870151 3.381149 2.464782 9 C 2.981209 2.772178 1.904351 2.627824 3.884714 10 H 3.904219 3.499548 2.349002 3.457764 4.885335 11 H 3.357770 3.510236 2.363961 2.825930 4.075505 12 C 2.627484 1.903890 2.772483 2.981336 3.384348 13 H 2.825613 2.363709 3.510478 3.357897 3.252205 14 H 2.177941 1.106619 2.680555 2.766805 3.078828 15 H 2.766862 2.680538 1.106605 2.177968 3.849435 16 H 3.457591 2.348710 3.500004 3.904455 4.223465 6 7 8 9 10 6 H 0.000000 7 H 2.464824 0.000000 8 H 4.289464 4.963123 0.000000 9 C 3.384910 2.445904 3.639851 0.000000 10 H 4.223886 2.637234 4.359123 1.105462 0.000000 11 H 3.252859 2.574826 4.322574 1.104956 1.843516 12 C 3.884991 3.640133 2.445459 1.464438 2.185782 13 H 4.075788 4.322759 2.574587 2.185912 3.048996 14 H 3.849346 3.749704 1.841107 2.944706 3.356581 15 H 3.078841 1.841131 3.749689 2.350163 2.459146 16 H 4.885675 4.359556 2.636822 2.185745 2.427892 11 12 13 14 15 11 H 0.000000 12 C 2.185970 0.000000 13 H 2.429183 1.104976 0.000000 14 H 3.886749 2.350070 3.143984 0.000000 15 H 3.143935 2.944786 3.886828 2.149958 0.000000 16 H 3.048969 1.105480 1.843488 2.459277 3.356864 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): 4.4663131 4.0847242 2.5505597 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 142.9512299514 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) = 0.767241701671E-01 A.U. after 11 cycles Convg = 0.8738D-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=1.94D-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= 2 RMS=1.21D-08 Max=4.41D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.61D-09 Max=1.04D-08 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 -0.001090007 -0.005660395 -0.005320086 2 6 0.056625491 -0.018211718 -0.019855675 3 6 0.056661222 0.018048747 -0.019828206 4 6 -0.001054582 0.005669089 -0.005326839 5 1 -0.002286725 0.001037435 0.002945243 6 1 -0.002282559 -0.001029806 0.002940392 7 1 0.001561694 0.001006381 -0.001014361 8 1 0.001552695 -0.001009870 -0.001012067 9 6 -0.055277882 -0.018750794 0.024167874 10 1 0.001445852 0.001621018 -0.001343536 11 1 0.001499379 0.001597609 0.000138102 12 6 -0.055222512 0.018904499 0.024180724 13 1 0.001493255 -0.001600467 0.000139780 14 1 -0.002528684 0.001199535 0.000263996 15 1 -0.002539157 -0.001194343 0.000268693 16 1 0.001442521 -0.001626922 -0.001344034 ------------------------------------------------------------------- Cartesian Forces: Max 0.056661222 RMS 0.018283207 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 1.49646 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235511 0.677481 -0.296814 2 6 0 -0.238866 1.381103 0.481981 3 6 0 -0.243094 -1.380593 0.481903 4 6 0 -1.237645 -0.673928 -0.296765 5 1 0 -1.867254 1.248019 -0.992856 6 1 0 -1.871297 -1.242516 -0.992670 7 1 0 -0.220854 -2.477721 0.354401 8 1 0 -0.213505 2.478202 0.354669 9 6 0 1.371963 -0.739369 -0.202055 10 1 0 2.087629 -1.211273 0.497987 11 1 0 1.387738 -1.210986 -1.202675 12 6 0 1.373933 0.735601 -0.202004 13 1 0 1.391054 1.207139 -1.202662 14 1 0 -0.145185 1.078953 1.543950 15 1 0 -0.148276 -1.078797 1.543856 16 1 0 2.091098 1.205471 0.497903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447379 0.000000 3 C 2.413910 2.761700 0.000000 4 C 1.351410 2.413951 1.447353 0.000000 5 H 1.099585 2.201023 3.423801 2.138885 0.000000 6 H 2.138885 3.423859 2.201017 1.099587 2.490538 7 H 3.377708 3.860975 1.104736 2.170611 4.290323 8 H 2.170605 1.104752 3.861006 3.377744 2.462531 9 C 2.969067 2.749378 1.867452 2.612146 3.881701 10 H 3.904146 3.483282 2.336921 3.460899 4.889973 11 H 3.356833 3.493256 2.350784 2.828735 4.084814 12 C 2.611812 1.866984 2.749688 2.969190 3.375398 13 H 2.828417 2.350516 3.493502 3.356951 3.265312 14 H 2.176787 1.108084 2.680839 2.766639 3.070748 15 H 2.766705 2.680839 1.108069 2.176816 3.847579 16 H 3.460733 2.336629 3.483739 3.904378 4.229979 6 7 8 9 10 6 H 0.000000 7 H 2.462579 0.000000 8 H 4.290378 4.955929 0.000000 9 C 3.375940 2.422515 3.629933 0.000000 10 H 4.230382 2.636968 4.350631 1.106766 0.000000 11 H 3.265947 2.572290 4.312703 1.106306 1.839049 12 C 3.881961 3.630202 2.422087 1.474971 2.188531 13 H 4.085076 4.312875 2.572060 2.188715 3.037457 14 H 3.847483 3.751091 1.837650 2.942204 3.365209 15 H 3.070761 1.837677 3.751089 2.339774 2.471976 16 H 4.890299 4.351048 2.636581 2.188492 2.416746 11 12 13 14 15 11 H 0.000000 12 C 2.188775 0.000000 13 H 2.418127 1.106327 0.000000 14 H 3.890710 2.339650 3.149657 0.000000 15 H 3.149642 2.942310 3.890810 2.157752 0.000000 16 H 3.037424 1.106785 1.839017 2.472081 3.365516 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): 4.4874187 4.1312034 2.5688522 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 143.1554814413 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) = 0.671273318621E-01 A.U. after 11 cycles Convg = 0.5086D-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 54.38 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 0.000015922 -0.004541072 -0.004903067 2 6 0.058985002 -0.019714240 -0.022119932 3 6 0.059028970 0.019546347 -0.022094048 4 6 0.000047007 0.004546287 -0.004909785 5 1 -0.002362648 0.001115157 0.003228193 6 1 -0.002359424 -0.001107375 0.003223848 7 1 0.001834574 0.001115394 -0.001167751 8 1 0.001825824 -0.001119736 -0.001165692 9 6 -0.058455728 -0.017943118 0.025851068 10 1 0.001022041 0.001714872 -0.001223694 11 1 0.001077319 0.001703818 0.000371238 12 6 -0.058399888 0.018104561 0.025862539 13 1 0.001071214 -0.001705578 0.000372708 14 1 -0.002169139 0.001137315 -0.000052938 15 1 -0.002179209 -0.001133179 -0.000048643 16 1 0.001018160 -0.001719453 -0.001224045 ------------------------------------------------------------------- Cartesian Forces: Max 0.059028970 RMS 0.019199336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.74587 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235361 0.676340 -0.298099 2 6 0 -0.222417 1.375525 0.475616 3 6 0 -0.226632 -1.375062 0.475544 4 6 0 -1.237487 -0.672786 -0.298053 5 1 0 -1.875120 1.251827 -0.981961 6 1 0 -1.879154 -1.246298 -0.981789 7 1 0 -0.214444 -2.473943 0.350340 8 1 0 -0.207124 2.474409 0.350614 9 6 0 1.355539 -0.744165 -0.194759 10 1 0 2.090440 -1.205656 0.494370 11 1 0 1.390590 -1.205358 -1.201302 12 6 0 1.357524 0.740442 -0.194705 13 1 0 1.393886 1.201507 -1.201284 14 1 0 -0.151652 1.082491 1.543533 15 1 0 -0.154775 -1.082324 1.543452 16 1 0 2.093896 1.199840 0.494284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453806 0.000000 3 C 2.413361 2.750590 0.000000 4 C 1.349127 2.413402 1.453779 0.000000 5 H 1.099155 2.207093 3.426715 2.139729 0.000000 6 H 2.139728 3.426772 2.207086 1.099157 2.498128 7 H 3.374467 3.851514 1.106058 2.170529 4.291180 8 H 2.170519 1.106076 3.851547 3.374500 2.460218 9 C 2.956565 2.726249 1.830465 2.596064 3.878250 10 H 3.902674 3.465855 2.323332 3.462222 4.893305 11 H 3.354427 3.474882 2.335812 2.829537 4.092765 12 C 2.595738 1.829993 2.726562 2.956684 3.366196 13 H 2.829220 2.335532 3.475131 3.354538 3.276742 14 H 2.175085 1.109650 2.680632 2.766130 3.062211 15 H 2.766202 2.680647 1.109633 2.175115 3.845199 16 H 3.462063 2.323041 3.466312 3.902901 4.234984 6 7 8 9 10 6 H 0.000000 7 H 2.460271 0.000000 8 H 4.291228 4.948357 0.000000 9 C 3.366718 2.398773 3.619193 0.000000 10 H 4.235371 2.634727 4.340776 1.108130 0.000000 11 H 3.277359 2.567690 4.301374 1.107726 1.834419 12 C 3.878494 3.619451 2.398362 1.484608 2.190727 13 H 4.093008 4.301534 2.567469 2.190936 3.025700 14 H 3.845097 3.751783 1.834003 2.937678 3.370954 15 H 3.062223 1.834034 3.751792 2.327397 2.481285 16 H 4.893619 4.341179 2.634361 2.190686 2.405498 11 12 13 14 15 11 H 0.000000 12 C 2.190997 0.000000 13 H 2.406867 1.107747 0.000000 14 H 3.891899 2.327248 3.152280 0.000000 15 H 3.152295 2.937807 3.892019 2.164817 0.000000 16 H 3.025661 1.108150 1.834385 2.481366 3.371282 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): 4.5103706 4.1802009 2.5878399 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 143.3822389870 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) = 0.571698185445E-01 A.U. after 11 cycles Convg = 0.3538D-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 0.001074800 -0.003595711 -0.004431256 2 6 0.060194377 -0.020753567 -0.023919956 3 6 0.060248739 0.020585371 -0.023897452 4 6 0.001102419 0.003597667 -0.004437825 5 1 -0.002380469 0.001169569 0.003460246 6 1 -0.002378026 -0.001161814 0.003456368 7 1 0.002068917 0.001195636 -0.001303237 8 1 0.002060418 -0.001200639 -0.001301394 9 6 -0.060475131 -0.016887210 0.027015714 10 1 0.000582082 0.001767180 -0.001065469 11 1 0.000647382 0.001774859 0.000580368 12 6 -0.060416249 0.017051618 0.027024118 13 1 0.000641504 -0.001775552 0.000581572 14 1 -0.001769605 0.001056368 -0.000349962 15 1 -0.001779046 -0.001053335 -0.000346176 16 1 0.000577886 -0.001770438 -0.001065660 ------------------------------------------------------------------- Cartesian Forces: Max 0.060475131 RMS 0.019759249 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 1.99528 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234939 0.675457 -0.299229 2 6 0 -0.206097 1.369834 0.468953 3 6 0 -0.210296 -1.369415 0.468887 4 6 0 -1.237058 -0.671903 -0.299184 5 1 0 -1.882822 1.255707 -0.970599 6 1 0 -1.886849 -1.250153 -0.970438 7 1 0 -0.207474 -2.470022 0.345950 8 1 0 -0.200180 2.470471 0.346230 9 6 0 1.339032 -0.748562 -0.187356 10 1 0 2.091781 -1.200017 0.491346 11 1 0 1.392038 -1.199642 -1.199306 12 6 0 1.341034 0.744884 -0.187300 13 1 0 1.395316 1.195790 -1.199284 14 1 0 -0.156702 1.085703 1.542183 15 1 0 -0.159854 -1.085527 1.542114 16 1 0 2.095224 1.194192 0.491260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459719 0.000000 3 C 2.412757 2.739252 0.000000 4 C 1.347361 2.412800 1.459691 0.000000 5 H 1.098718 2.212859 3.429392 2.140908 0.000000 6 H 2.140907 3.429447 2.212852 1.098720 2.505863 7 H 3.371346 3.841825 1.107454 2.170132 4.291986 8 H 2.170120 1.107473 3.841858 3.371378 2.457840 9 C 2.943751 2.702918 1.793469 2.579655 3.874392 10 H 3.899933 3.447445 2.308410 3.461937 4.895440 11 H 3.350692 3.455333 2.319302 2.828581 4.099482 12 C 2.579338 1.792999 2.703233 2.943868 3.356746 13 H 2.828266 2.319015 3.455584 3.350798 3.286652 14 H 2.172946 1.111302 2.680008 2.765317 3.053271 15 H 2.765396 2.680039 1.111284 2.172978 3.842359 16 H 3.461783 2.308122 3.447899 3.900155 4.238593 6 7 8 9 10 6 H 0.000000 7 H 2.457898 0.000000 8 H 4.292029 4.940498 0.000000 9 C 3.357249 2.374766 3.607778 0.000000 10 H 4.238965 2.630708 4.329737 1.109539 0.000000 11 H 3.287253 2.561272 4.288772 1.109200 1.829738 12 C 3.874624 3.608025 2.374372 1.493448 2.192446 13 H 4.099709 4.288923 2.561061 2.192641 3.013832 14 H 3.842252 3.751896 1.830239 2.931391 3.374085 15 H 3.053283 1.830273 3.751918 2.313281 2.487384 16 H 4.895742 4.330126 2.630361 2.192405 2.394212 11 12 13 14 15 11 H 0.000000 12 C 2.192701 0.000000 13 H 2.395434 1.109223 0.000000 14 H 3.890650 2.313111 3.152225 0.000000 15 H 3.152264 2.931542 3.890787 2.171233 0.000000 16 H 3.013789 1.109560 1.829703 2.487444 3.374432 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): 4.5349760 4.2314784 2.6074199 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 143.6292130470 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) = 0.470274440132E-01 A.U. after 11 cycles Convg = 0.2912D-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=5.18D-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 0.002033678 -0.002827201 -0.003941652 2 6 0.060218207 -0.021270309 -0.025171197 3 6 0.060285495 0.021106860 -0.025154135 4 6 0.002058814 0.002826267 -0.003948001 5 1 -0.002353058 0.001203544 0.003644897 6 1 -0.002351233 -0.001195971 0.003641466 7 1 0.002256278 0.001243385 -0.001419329 8 1 0.002248017 -0.001248809 -0.001417666 9 6 -0.061260148 -0.015632426 0.027620104 10 1 0.000161422 0.001784494 -0.000885134 11 1 0.000244809 0.001816839 0.000753680 12 6 -0.061195083 0.015794522 0.027623627 13 1 0.000239349 -0.001816625 0.000754546 14 1 -0.001367541 0.000970425 -0.000609605 15 1 -0.001376173 -0.000968437 -0.000606432 16 1 0.000157166 -0.001786557 -0.000885169 ------------------------------------------------------------------- Cartesian Forces: Max 0.061260148 RMS 0.019936207 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 2.24470 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234272 0.674763 -0.300226 2 6 0 -0.189924 1.364072 0.462028 3 6 0 -0.194103 -1.363697 0.461966 4 6 0 -1.236385 -0.671210 -0.300182 5 1 0 -1.890388 1.259671 -0.958708 6 1 0 -1.894410 -1.254093 -0.958557 7 1 0 -0.199976 -2.465997 0.341215 8 1 0 -0.192709 2.466429 0.341500 9 6 0 1.322475 -0.752600 -0.179862 10 1 0 2.091813 -1.194357 0.488904 11 1 0 1.392262 -1.193819 -1.196795 12 6 0 1.324496 0.748964 -0.179806 13 1 0 1.395524 1.189969 -1.196771 14 1 0 -0.160492 1.088654 1.540040 15 1 0 -0.163670 -1.088473 1.539980 16 1 0 2.095242 1.188527 0.488818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465210 0.000000 3 C 2.412096 2.727772 0.000000 4 C 1.345975 2.412139 1.465182 0.000000 5 H 1.098273 2.218326 3.431874 2.142353 0.000000 6 H 2.142351 3.431927 2.218320 1.098275 2.513768 7 H 3.368322 3.831988 1.108910 2.169515 4.292773 8 H 2.169501 1.108930 3.832020 3.368351 2.455386 9 C 2.930667 2.679492 1.756528 2.562980 3.870185 10 H 3.896047 3.428208 2.292338 3.460237 4.896505 11 H 3.345761 3.434795 2.301499 2.826096 4.105130 12 C 2.562675 1.756069 2.679804 2.930784 3.347087 13 H 2.825784 2.301211 3.435044 3.345863 3.295262 14 H 2.170458 1.113027 2.679067 2.764251 3.043933 15 H 2.764335 2.679114 1.113009 2.170489 3.839112 16 H 3.460089 2.292056 3.428654 3.896265 4.240949 6 7 8 9 10 6 H 0.000000 7 H 2.455448 0.000000 8 H 4.292810 4.932431 0.000000 9 C 3.347569 2.350556 3.595796 0.000000 10 H 4.241307 2.625105 4.317653 1.110981 0.000000 11 H 3.295847 2.553260 4.275032 1.110719 1.825090 12 C 3.870407 3.596033 2.350182 1.501565 2.193729 13 H 4.105344 4.275173 2.553059 2.193858 3.001888 14 H 3.839000 3.751571 1.826417 2.923606 3.374893 15 H 3.043942 1.826452 3.751604 2.297672 2.490618 16 H 4.896797 4.318028 2.624777 2.193690 2.382887 11 12 13 14 15 11 H 0.000000 12 C 2.193915 0.000000 13 H 2.383790 1.110742 0.000000 14 H 3.887286 2.297488 3.149855 0.000000 15 H 3.149914 2.923779 3.887440 2.177130 0.000000 16 H 3.001840 1.111001 1.825054 2.490658 3.375257 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): 4.5610654 4.2848219 2.6274924 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 143.8943927725 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) = 0.369011227351E-01 A.U. after 11 cycles Convg = 0.2433D-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 0.002858154 -0.002208550 -0.003449116 2 6 0.058879156 -0.021168261 -0.025762196 3 6 0.058961578 0.021015210 -0.025752655 4 6 0.002881801 0.002205200 -0.003455213 5 1 -0.002289196 0.001217664 0.003781705 6 1 -0.002287819 -0.001210419 0.003778719 7 1 0.002389865 0.001253460 -0.001515056 8 1 0.002381823 -0.001259027 -0.001513529 9 6 -0.060605307 -0.014144846 0.027573995 10 1 -0.000215828 0.001769832 -0.000692884 11 1 -0.000108114 0.001832000 0.000883247 12 6 -0.060531190 0.014298716 0.027570922 13 1 -0.000112976 -0.001831128 0.000883694 14 1 -0.000987202 0.000888650 -0.000820653 15 1 -0.000994870 -0.000887576 -0.000818203 16 1 -0.000219875 -0.001770927 -0.000692776 ------------------------------------------------------------------- Cartesian Forces: Max 0.060605307 RMS 0.019660434 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= -0.0004711458 Current lowest Hessian eigenvalue = 0.0020903035 Pt 71 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.49413 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233381 0.674209 -0.301110 2 6 0 -0.173915 1.358285 0.454864 3 6 0 -0.178069 -1.357950 0.454803 4 6 0 -1.235486 -0.670656 -0.301069 5 1 0 -1.897893 1.263754 -0.946147 6 1 0 -1.901911 -1.258153 -0.946005 7 1 0 -0.191943 -2.461905 0.336076 8 1 0 -0.184702 2.462319 0.336366 9 6 0 1.305898 -0.756292 -0.172288 10 1 0 2.090681 -1.188646 0.487034 11 1 0 1.391426 -1.187836 -1.193857 12 6 0 1.307941 0.752697 -0.172234 13 1 0 1.394673 1.183990 -1.193833 14 1 0 -0.163182 1.091433 1.537213 15 1 0 -0.166383 -1.091250 1.537161 16 1 0 2.094098 1.182813 0.486949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470348 0.000000 3 C 2.411381 2.716238 0.000000 4 C 1.344867 2.411425 1.470322 0.000000 5 H 1.097822 2.223481 3.434209 2.144027 0.000000 6 H 2.144025 3.434261 2.223478 1.097824 2.521910 7 H 3.365384 3.822079 1.110408 2.168757 4.293588 8 H 2.168742 1.110427 3.822110 3.365413 2.452839 9 C 2.917338 2.656050 1.719707 2.546085 3.865711 10 H 3.891116 3.408268 2.275287 3.457283 4.896631 11 H 3.339733 3.413402 2.282615 2.822271 4.109900 12 C 2.545797 1.719269 2.656357 2.917457 3.337288 13 H 2.821967 2.282334 3.413645 3.339832 3.302833 14 H 2.167680 1.114811 2.677931 2.762983 3.034138 15 H 2.763072 2.677993 1.114793 2.167710 3.835491 16 H 3.457142 2.275018 3.408703 3.891331 4.242206 6 7 8 9 10 6 H 0.000000 7 H 2.452905 0.000000 8 H 4.293622 4.924229 0.000000 9 C 3.337745 2.326173 3.583304 0.000000 10 H 4.242549 2.618081 4.304604 1.112439 0.000000 11 H 3.303399 2.543817 4.260211 1.112272 1.820537 12 C 3.865926 3.583531 2.325825 1.508990 2.194569 13 H 4.110103 4.260343 2.543631 2.194567 2.989840 14 H 3.835376 3.750969 1.822587 2.914563 3.373653 15 H 3.034144 1.822622 3.751012 2.280795 2.491303 16 H 4.896913 4.304965 2.617774 2.194534 2.371462 11 12 13 14 15 11 H 0.000000 12 C 2.194619 0.000000 13 H 2.371828 1.112295 0.000000 14 H 3.882090 2.280604 3.145487 0.000000 15 H 3.145562 2.914756 3.882260 2.182686 0.000000 16 H 2.989789 1.112459 1.820501 2.491329 3.374031 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): 4.5885119 4.3400629 2.6479679 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 144.1762597204 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) = 0.270350445938E-01 A.U. after 10 cycles Convg = 0.7546D-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=3.76D-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 0.003517005 -0.001706927 -0.002956295 2 6 0.055910628 -0.020320786 -0.025559468 3 6 0.056008985 0.020184234 -0.025559128 4 6 0.003540129 0.001701739 -0.002962148 5 1 -0.002194334 0.001209727 0.003865764 6 1 -0.002193217 -0.001202955 0.003863230 7 1 0.002462130 0.001218756 -0.001589152 8 1 0.002454307 -0.001224172 -0.001587712 9 6 -0.058215832 -0.012346950 0.026753417 10 1 -0.000531049 0.001722231 -0.000494583 11 1 -0.000395874 0.001818372 0.000962122 12 6 -0.058131165 0.012486208 0.026742536 13 1 -0.000399968 -0.001817159 0.000962078 14 1 -0.000645283 0.000817587 -0.000973964 15 1 -0.000651850 -0.000817239 -0.000972340 16 1 -0.000534612 -0.001722666 -0.000494356 ------------------------------------------------------------------- Cartesian Forces: Max 0.058215832 RMS 0.018834841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.74357 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232269 0.673756 -0.301900 2 6 0 -0.158098 1.352526 0.447466 3 6 0 -0.162221 -1.352229 0.447403 4 6 0 -1.234368 -0.670206 -0.301861 5 1 0 -1.905472 1.268014 -0.932663 6 1 0 -1.909487 -1.262389 -0.932530 7 1 0 -0.183304 -2.457782 0.330415 8 1 0 -0.176090 2.458178 0.330710 9 6 0 1.289328 -0.759622 -0.164633 10 1 0 2.088501 -1.182824 0.485745 11 1 0 1.389665 -1.181604 -1.190558 12 6 0 1.291397 0.756066 -0.164584 13 1 0 1.392899 1.177761 -1.190534 14 1 0 -0.164920 1.094160 1.533781 15 1 0 -0.168142 -1.093976 1.533733 16 1 0 2.091907 1.176989 0.485661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475168 0.000000 3 C 2.410617 2.704758 0.000000 4 C 1.343964 2.410662 1.475144 0.000000 5 H 1.097363 2.228276 3.436449 2.145924 0.000000 6 H 2.145921 3.436500 2.228279 1.097365 2.530406 7 H 3.362542 3.812190 1.111926 2.167934 4.294507 8 H 2.167919 1.111945 3.812218 3.362571 2.450177 9 C 2.903768 2.632657 1.683082 2.529006 3.861079 10 H 3.885201 3.387724 2.257413 3.453195 4.895948 11 H 3.332659 3.391240 2.262825 2.817243 4.114009 12 C 2.528740 1.682679 2.632952 2.903892 3.327463 13 H 2.816949 2.262561 3.391473 3.332755 3.309668 14 H 2.164647 1.116638 2.676759 2.761573 3.023755 15 H 2.761665 2.676836 1.116620 2.164676 3.831504 16 H 3.453063 2.257166 3.388141 3.885412 4.242519 6 7 8 9 10 6 H 0.000000 7 H 2.450245 0.000000 8 H 4.294539 4.915966 0.000000 9 C 3.327891 2.301623 3.570301 0.000000 10 H 4.242846 2.609740 4.290606 1.113898 0.000000 11 H 3.310213 2.533026 4.244273 1.113848 1.816140 12 C 3.861290 3.570516 2.301308 1.515689 2.194902 13 H 4.114202 4.244394 2.532860 2.194688 2.977606 14 H 3.831386 3.750296 1.818804 2.904471 3.370599 15 H 3.023755 1.818838 3.750350 2.262844 2.489701 16 H 4.896221 4.290950 2.609456 2.194876 2.359816 11 12 13 14 15 11 H 0.000000 12 C 2.194730 0.000000 13 H 2.359367 1.113869 0.000000 14 H 3.875287 2.262656 3.139376 0.000000 15 H 3.139459 2.904684 3.875471 2.188138 0.000000 16 H 2.977552 1.113917 1.816106 2.489716 3.370988 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): 4.6172402 4.3970867 2.6687643 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 144.4738508862 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) = 0.177269312219E-01 A.U. after 10 cycles Convg = 0.7761D-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 0.003971310 -0.001292247 -0.002458087 2 6 0.051003671 -0.018581034 -0.024416270 3 6 0.051115875 0.018467045 -0.024425800 4 6 0.003994786 0.001285932 -0.002463748 5 1 -0.002071019 0.001173968 0.003886404 6 1 -0.002069947 -0.001167822 0.003884326 7 1 0.002462392 0.001130169 -0.001639242 8 1 0.002454836 -0.001135149 -0.001637847 9 6 -0.053745254 -0.010149437 0.025015249 10 1 -0.000766953 0.001636478 -0.000293736 11 1 -0.000604798 0.001769452 0.000982952 12 6 -0.053651339 0.010267696 0.024996432 13 1 -0.000607973 -0.001768273 0.000982374 14 1 -0.000355235 0.000762939 -0.001060149 15 1 -0.000360583 -0.000763084 -0.001059427 16 1 -0.000769768 -0.001636634 -0.000293432 ------------------------------------------------------------------- Cartesian Forces: Max 0.053745254 RMS 0.017348935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.99300 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.230929 0.673380 -0.302609 2 6 0 -0.142523 1.346875 0.439812 3 6 0 -0.146607 -1.346610 0.439745 4 6 0 -1.233020 -0.669832 -0.302571 5 1 0 -1.913359 1.272541 -0.917818 6 1 0 -1.917369 -1.266893 -0.917691 7 1 0 -0.173900 -2.453681 0.324002 8 1 0 -0.166714 2.454059 0.324302 9 6 0 1.272808 -0.762527 -0.156885 10 1 0 2.085347 -1.176795 0.485092 11 1 0 1.387081 -1.174977 -1.186942 12 6 0 1.274909 0.759005 -0.156843 13 1 0 1.390305 1.171138 -1.186922 14 1 0 -0.165842 1.097013 1.529781 15 1 0 -0.169082 -1.096831 1.529735 16 1 0 2.088744 1.170959 0.485008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479666 0.000000 3 C 2.409814 2.693488 0.000000 4 C 1.343214 2.409859 1.479647 0.000000 5 H 1.096898 2.232609 3.438654 2.148069 0.000000 6 H 2.148066 3.438703 2.232619 1.096900 2.539437 7 H 3.359831 3.802450 1.113440 2.167129 4.295645 8 H 2.167115 1.113456 3.802475 3.359862 2.447369 9 C 2.889941 2.609365 1.646773 2.511770 3.856446 10 H 3.878312 3.366655 2.238864 3.448041 4.894594 11 H 3.324522 3.368346 2.242269 2.811087 4.117727 12 C 2.511534 1.646421 2.609643 2.890072 3.317808 13 H 2.810808 2.242033 3.368560 3.324617 3.316157 14 H 2.161372 1.118484 2.675788 2.760095 3.012535 15 H 2.760190 2.675880 1.118469 2.161397 3.827132 16 H 3.447921 2.238648 3.367046 3.878519 4.242060 6 7 8 9 10 6 H 0.000000 7 H 2.447438 0.000000 8 H 4.295675 4.907746 0.000000 9 C 3.318198 2.276888 3.556710 0.000000 10 H 4.242364 2.600113 4.275597 1.115336 0.000000 11 H 3.316675 2.520852 4.227060 1.115433 1.811982 12 C 3.856655 3.556910 2.276617 1.521533 2.194587 13 H 4.117911 4.227167 2.520713 2.194046 2.965047 14 H 3.827012 3.749854 1.815145 2.893518 3.365922 15 H 3.012528 1.815175 3.749919 2.243991 2.485986 16 H 4.894858 4.275921 2.599858 2.194572 2.347757 11 12 13 14 15 11 H 0.000000 12 C 2.194076 0.000000 13 H 2.346117 1.115452 0.000000 14 H 3.867052 2.243817 3.131703 0.000000 15 H 3.131786 2.893749 3.867247 2.193847 0.000000 16 H 2.964990 1.115352 1.811951 2.485996 3.366319 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): 4.6472258 4.4558295 2.6897915 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 144.7866872274 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) = 0.933040711899E-02 A.U. after 10 cycles Convg = 0.7034D-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 0.004163264 -0.000938595 -0.001942186 2 6 0.043858897 -0.015797129 -0.022185927 3 6 0.043978207 0.015710891 -0.022204210 4 6 0.004187764 0.000932062 -0.001947776 5 1 -0.001918452 0.001099267 0.003824324 6 1 -0.001917181 -0.001093907 0.003822689 7 1 0.002373810 0.000977029 -0.001660746 8 1 0.002366669 -0.000981324 -0.001659379 9 6 -0.046837190 -0.007486461 0.022214104 10 1 -0.000904552 0.001502420 -0.000093664 11 1 -0.000718781 0.001673204 0.000937743 12 6 -0.046739745 0.007578081 0.022189010 13 1 -0.000720930 -0.001672466 0.000936670 14 1 -0.000130638 0.000731293 -0.001068574 15 1 -0.000134704 -0.000731645 -0.001068745 16 1 -0.000906435 -0.001502721 -0.000093333 ------------------------------------------------------------------- Cartesian Forces: Max 0.046837190 RMS 0.015094653 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 3.24243 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229328 0.673061 -0.303238 2 6 0 -0.127292 1.341474 0.431834 3 6 0 -0.131330 -1.341237 0.431759 4 6 0 -1.231410 -0.669515 -0.303202 5 1 0 -1.921976 1.277472 -0.900811 6 1 0 -1.925980 -1.271801 -0.900691 7 1 0 -0.163427 -2.449701 0.316384 8 1 0 -0.156272 2.450061 0.316691 9 6 0 1.256420 -0.764857 -0.149011 10 1 0 2.081246 -1.170416 0.485225 11 1 0 1.383760 -1.167721 -1.183035 12 6 0 1.258558 0.761364 -0.148980 13 1 0 1.386977 1.163883 -1.183020 14 1 0 -0.166084 1.100324 1.525206 15 1 0 -0.169340 -1.100143 1.525158 16 1 0 2.084637 1.164577 0.485143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483776 0.000000 3 C 2.408987 2.682714 0.000000 4 C 1.342578 2.409032 1.483763 0.000000 5 H 1.096434 2.236277 3.440900 2.150529 0.000000 6 H 2.150526 3.440946 2.236294 1.096435 2.549276 7 H 3.357338 3.793105 1.114914 2.166457 4.297194 8 H 2.166446 1.114927 3.793126 3.357371 2.444379 9 C 2.875819 2.586246 1.611011 2.494426 3.852079 10 H 3.870398 3.345158 2.219804 3.441832 4.892754 11 H 3.315230 3.344718 2.221073 2.803824 4.121469 12 C 2.494227 1.610730 2.586499 2.875958 3.308688 13 H 2.803565 2.220879 3.344906 3.315325 3.322908 14 H 2.157834 1.120321 2.675454 2.758682 3.000016 15 H 2.758778 2.675559 1.120309 2.157853 3.822317 16 H 3.441729 2.219631 3.345514 3.870600 4.241057 6 7 8 9 10 6 H 0.000000 7 H 2.444446 0.000000 8 H 4.297225 4.899767 0.000000 9 C 3.309031 2.251945 3.542354 0.000000 10 H 4.241333 2.589138 4.259430 1.116724 0.000000 11 H 3.323391 2.507093 4.208233 1.117014 1.808199 12 C 3.852286 3.542533 2.251730 1.526222 2.193355 13 H 4.121644 4.208320 2.506991 2.192318 2.951949 14 H 3.822196 3.750191 1.811738 2.881912 3.359808 15 H 2.999999 1.811761 3.750268 2.224421 2.480229 16 H 4.893007 4.259727 2.588922 2.193356 2.334995 11 12 13 14 15 11 H 0.000000 12 C 2.192331 0.000000 13 H 2.331606 1.117029 0.000000 14 H 3.857539 2.224273 3.122583 0.000000 15 H 3.122658 2.882158 3.857741 2.200469 0.000000 16 H 2.951891 1.116736 1.808175 2.480242 3.360208 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): 4.6784699 4.5162406 2.7108947 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 145.1143571668 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) = 0.224719323018E-02 A.U. after 10 cycles Convg = 0.5771D-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 48.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003997797 -0.000622393 -0.001385104 2 6 0.034268812 -0.011840644 -0.018746170 3 6 0.034382066 0.011785278 -0.018769454 4 6 0.004023533 0.000616851 -0.001390831 5 1 -0.001729879 0.000964885 0.003644930 6 1 -0.001728142 -0.000960478 0.003643680 7 1 0.002168217 0.000748577 -0.001644865 8 1 0.002161809 -0.000752017 -0.001643564 9 6 -0.037190905 -0.004375597 0.018229340 10 1 -0.000920801 0.001303156 0.000099425 11 1 -0.000714466 0.001509308 0.000819121 12 6 -0.037101557 0.004436747 0.018202144 13 1 -0.000715581 -0.001509424 0.000817727 14 1 0.000011815 0.000732097 -0.000987590 15 1 0.000008987 -0.000732319 -0.000988509 16 1 -0.000921706 -0.001304027 0.000099719 ------------------------------------------------------------------- Cartesian Forces: Max 0.037190905 RMS 0.011992691 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 3.49183 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227413 0.672788 -0.303754 2 6 0 -0.112654 1.336663 0.423351 3 6 0 -0.116639 -1.336446 0.423263 4 6 0 -1.229481 -0.669244 -0.303721 5 1 0 -1.932232 1.283006 -0.880014 6 1 0 -1.936223 -1.277310 -0.879901 7 1 0 -0.151306 -2.446086 0.306538 8 1 0 -0.144187 2.446428 0.306852 9 6 0 1.240393 -0.766289 -0.140939 10 1 0 2.076166 -1.163466 0.486526 11 1 0 1.379859 -1.159422 -1.178828 12 6 0 1.242572 0.762819 -0.140921 13 1 0 1.383073 1.155580 -1.178822 14 1 0 -0.165850 1.104862 1.519961 15 1 0 -0.169120 -1.104680 1.519907 16 1 0 2.079554 1.157618 0.486446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487313 0.000000 3 C 2.408193 2.673112 0.000000 4 C 1.342033 2.408236 1.487307 0.000000 5 H 1.095998 2.238862 3.443318 2.153428 0.000000 6 H 2.153425 3.443360 2.238889 1.095998 2.560319 7 H 3.355270 3.784750 1.116301 2.166113 4.299504 8 H 2.166107 1.116309 3.784765 3.355306 2.441170 9 C 2.861384 2.563507 1.576369 2.477134 3.848557 10 H 3.861348 3.323487 2.200527 3.434538 4.890798 11 H 3.304636 3.320394 2.199442 2.795486 4.126099 12 C 2.476983 1.576178 2.563723 2.861530 3.300944 13 H 2.795258 2.199307 3.320543 3.304727 3.331181 14 H 2.153959 1.122103 2.676780 2.757640 2.985251 15 H 2.757738 2.676897 1.122095 2.153971 3.816966 16 H 3.434459 2.200412 3.323795 3.861542 4.239972 6 7 8 9 10 6 H 0.000000 7 H 2.441231 0.000000 8 H 4.299536 4.892520 0.000000 9 C 3.301227 2.226832 3.526915 0.000000 10 H 4.240207 2.576653 4.241884 1.118025 0.000000 11 H 3.331615 2.491241 4.187138 1.118579 1.805067 12 C 3.848761 3.527065 2.226688 1.529110 2.190695 13 H 4.126262 4.187196 2.491192 2.188867 2.937982 14 H 3.816844 3.752577 1.808841 2.870072 3.352601 15 H 2.985219 1.808854 3.752665 2.204461 2.472376 16 H 4.891038 4.242144 2.576491 2.190713 2.321086 11 12 13 14 15 11 H 0.000000 12 C 2.188861 0.000000 13 H 2.315005 1.118589 0.000000 14 H 3.847033 2.204353 3.112100 0.000000 15 H 3.112155 2.870327 3.847235 2.209544 0.000000 16 H 2.937922 1.118031 1.805050 2.472403 3.352995 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): 4.7108422 4.5780593 2.7316262 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 145.4545002339 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) = -0.310340152589E-02 A.U. after 10 cycles Convg = 0.5723D-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 0.003300837 -0.000318732 -0.000739189 2 6 0.022320617 -0.006686101 -0.014064087 3 6 0.022407464 0.006660943 -0.014085339 4 6 0.003327037 0.000315869 -0.000745388 5 1 -0.001482307 0.000729207 0.003281774 6 1 -0.001479852 -0.000725914 0.003280763 7 1 0.001795208 0.000439694 -0.001573738 8 1 0.001790163 -0.000442211 -0.001572671 9 6 -0.024729134 -0.001066319 0.013033383 10 1 -0.000787079 0.001011088 0.000270523 11 1 -0.000553995 0.001242299 0.000625325 12 6 -0.024665576 0.001096293 0.013011146 13 1 -0.000554268 -0.001243582 0.000623998 14 1 0.000049987 0.000780009 -0.000807975 15 1 0.000048132 -0.000779725 -0.000809261 16 1 -0.000787235 -0.001012818 0.000270736 ------------------------------------------------------------------- Cartesian Forces: Max 0.024729134 RMS 0.008061549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24925 NET REACTION COORDINATE UP TO THIS POINT = 3.74108 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225188 0.672563 -0.303933 2 6 0 -0.099445 1.333557 0.413843 3 6 0 -0.103375 -1.333350 0.413741 4 6 0 -1.227234 -0.669020 -0.303906 5 1 0 -1.946590 1.289252 -0.851541 6 1 0 -1.950556 -1.283525 -0.851438 7 1 0 -0.136495 -2.443673 0.291490 8 1 0 -0.129414 2.443996 0.291811 9 6 0 1.225673 -0.766088 -0.132530 10 1 0 2.070089 -1.155707 0.490122 11 1 0 1.376218 -1.149360 -1.174203 12 6 0 1.227890 0.762631 -0.132526 13 1 0 1.379431 1.145499 -1.174207 14 1 0 -0.165758 1.113169 1.513743 15 1 0 -0.169044 -1.112979 1.513680 16 1 0 2.073477 1.149838 0.490043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489769 0.000000 3 C 2.407739 2.666909 0.000000 4 C 1.341585 2.407776 1.489769 0.000000 5 H 1.095720 2.239444 3.446219 2.156898 0.000000 6 H 2.156896 3.446253 2.239472 1.095719 2.572780 7 H 3.354208 3.779392 1.117524 2.166472 4.303219 8 H 2.166473 1.117526 3.779403 3.354245 2.437790 9 C 2.847072 2.542237 1.544852 2.460802 3.847682 10 H 3.851226 3.302897 2.182048 3.426322 4.889949 11 H 3.293036 3.296111 2.178213 2.786773 4.134246 12 C 2.460708 1.544763 2.542402 2.847214 3.297217 13 H 2.786591 2.178152 3.296207 3.293115 3.344727 14 H 2.149528 1.123721 2.683160 2.758039 2.965964 15 H 2.758137 2.683286 1.123717 2.149531 3.811123 16 H 3.426278 2.182005 3.303139 3.851402 4.240310 6 7 8 9 10 6 H 0.000000 7 H 2.437836 0.000000 8 H 4.303253 4.887674 0.000000 9 C 3.297423 2.202177 3.510123 0.000000 10 H 4.240483 2.562678 4.223151 1.119167 0.000000 11 H 3.345086 2.472206 4.162731 1.120109 1.803185 12 C 3.847870 3.510231 2.202118 1.528721 2.185638 13 H 4.134386 4.162746 2.472230 2.182406 2.922764 14 H 3.811000 3.761101 1.807081 2.859703 3.345835 15 H 2.965915 1.807084 3.761197 2.185309 2.462359 16 H 4.890160 4.223354 2.562590 2.185667 2.305548 11 12 13 14 15 11 H 0.000000 12 C 2.182385 0.000000 13 H 2.294861 1.120113 0.000000 14 H 3.836897 2.185253 3.100602 0.000000 15 H 3.100625 2.859953 3.837087 2.226150 0.000000 16 H 2.922704 1.119169 1.803177 2.462413 3.346203 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): 4.7428360 4.6390991 2.7499098 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 145.7890030177 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) = -0.639544814888E-02 A.U. after 10 cycles Convg = 0.6628D-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= 40 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 0.001726423 0.000001828 0.000102524 2 6 0.009205920 -0.000776628 -0.008489572 3 6 0.009243531 0.000774425 -0.008499416 4 6 0.001749858 0.000000406 0.000095505 5 1 -0.001091431 0.000300786 0.002596481 6 1 -0.001088144 -0.000298805 0.002595316 7 1 0.001164109 0.000081988 -0.001407197 8 1 0.001161517 -0.000083562 -0.001406810 9 6 -0.010352982 0.001477497 0.006991831 10 1 -0.000478253 0.000586754 0.000382963 11 1 -0.000179515 0.000809515 0.000380828 12 6 -0.010332842 -0.001474412 0.006982861 13 1 -0.000179502 -0.000811861 0.000380204 14 1 -0.000034385 0.000890771 -0.000543845 15 1 -0.000035961 -0.000889656 -0.000544856 16 1 -0.000478343 -0.000589047 0.000383185 ------------------------------------------------------------------- Cartesian Forces: Max 0.010352982 RMS 0.003724147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24806 NET REACTION COORDINATE UP TO THIS POINT = 3.98913 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224062 0.672420 -0.302191 2 6 0 -0.091443 1.336534 0.402230 3 6 0 -0.095345 -1.336322 0.402121 4 6 0 -1.226071 -0.668867 -0.302179 5 1 0 -1.970094 1.293479 -0.811011 6 1 0 -1.973991 -1.287698 -0.810939 7 1 0 -0.120787 -2.445766 0.262747 8 1 0 -0.113724 2.446070 0.263061 9 6 0 1.217612 -0.763643 -0.124232 10 1 0 2.064330 -1.148845 0.499361 11 1 0 1.378987 -1.138637 -1.168609 12 6 0 1.219836 0.760174 -0.124233 13 1 0 1.382199 1.134722 -1.168617 14 1 0 -0.168104 1.134555 1.506032 15 1 0 -0.171433 -1.134330 1.505960 16 1 0 2.067710 1.142935 0.499292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489994 0.000000 3 C 2.409377 2.672858 0.000000 4 C 1.341288 2.409399 1.489992 0.000000 5 H 1.095982 2.236769 3.449960 2.159464 0.000000 6 H 2.159463 3.449980 2.236782 1.095981 2.581181 7 H 3.355510 3.784984 1.118454 2.167524 4.307533 8 H 2.167533 1.118453 3.784992 3.355540 2.434791 9 C 2.838259 2.530125 1.526062 2.451986 3.855501 10 H 3.843567 3.291489 2.169977 3.420466 4.894752 11 H 3.287319 3.279660 2.163314 2.785268 4.154445 12 C 2.451939 1.526043 2.530226 2.838360 3.306317 13 H 2.785141 2.163310 3.279697 3.287358 3.375048 14 H 2.144362 1.124745 2.707239 2.764282 2.939577 15 H 2.764377 2.707358 1.124744 2.144360 3.807597 16 H 3.420456 2.169987 3.291650 3.843693 4.247754 6 7 8 9 10 6 H 0.000000 7 H 2.434807 0.000000 8 H 4.307563 4.891841 0.000000 9 C 3.306438 2.184171 3.496386 0.000000 10 H 4.247847 2.552005 4.209890 1.119902 0.000000 11 H 3.375294 2.450855 4.138598 1.121332 1.803309 12 C 3.855630 3.496438 2.184176 1.523819 2.178622 13 H 4.154524 4.138558 2.450943 2.172929 2.908975 14 H 3.807479 3.790342 1.807763 2.860267 3.348293 15 H 2.939517 1.807763 3.790435 2.173563 2.451955 16 H 4.894898 4.210017 2.551984 2.178643 2.291782 11 12 13 14 15 11 H 0.000000 12 C 2.172909 0.000000 13 H 2.273362 1.121332 0.000000 14 H 3.835961 2.173546 3.091470 0.000000 15 H 3.091462 2.860472 3.836109 2.268887 0.000000 16 H 2.908917 1.119901 1.803306 2.452032 3.348593 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): 4.7610997 4.6802523 2.7535283 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 145.9772485962 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) = -0.789287582748E-02 A.U. after 10 cycles Convg = 0.6532D-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 -0.000631033 0.000268276 0.001181031 2 6 0.001011077 0.002916666 -0.004428641 3 6 0.001008725 -0.002912728 -0.004426897 4 6 -0.000617125 -0.000260291 0.001173991 5 1 -0.000408824 -0.000294299 0.001507911 6 1 -0.000405821 0.000294525 0.001505936 7 1 0.000359222 -0.000064586 -0.001101593 8 1 0.000359316 0.000063931 -0.001102413 9 6 -0.000388656 0.000955903 0.002595157 10 1 -0.000138594 0.000135836 0.000390124 11 1 0.000307199 0.000263795 0.000223021 12 6 -0.000395809 -0.000965546 0.002597143 13 1 0.000306866 -0.000266036 0.000223321 14 1 -0.000112511 0.000976089 -0.000364252 15 1 -0.000114746 -0.000974450 -0.000364441 16 1 -0.000139287 -0.000137086 0.000390603 ------------------------------------------------------------------- Cartesian Forces: Max 0.004428641 RMS 0.001356400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23861 NET REACTION COORDINATE UP TO THIS POINT = 4.22774 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226596 0.672278 -0.296907 2 6 0 -0.089721 1.345289 0.390020 3 6 0 -0.093635 -1.345069 0.389917 4 6 0 -1.228574 -0.668706 -0.296915 5 1 0 -1.991796 1.290957 -0.779344 6 1 0 -1.995615 -1.285118 -0.779326 7 1 0 -0.114099 -2.451746 0.225436 8 1 0 -0.107010 2.452045 0.225714 9 6 0 1.218985 -0.762486 -0.117905 10 1 0 2.060804 -1.146463 0.513664 11 1 0 1.393880 -1.133799 -1.161916 12 6 0 1.221195 0.758988 -0.117900 13 1 0 1.397082 1.129813 -1.161918 14 1 0 -0.171159 1.167508 1.497896 15 1 0 -0.174570 -1.167230 1.497819 16 1 0 2.064161 1.140529 0.513613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489060 0.000000 3 C 2.413507 2.690361 0.000000 4 C 1.340985 2.413513 1.489057 0.000000 5 H 1.095919 2.233439 3.452364 2.157666 0.000000 6 H 2.157665 3.452368 2.233439 1.095918 2.576078 7 H 3.357084 3.800679 1.119020 2.166596 4.306176 8 H 2.166605 1.119019 3.800687 3.357102 2.431190 9 C 2.841031 2.532472 1.523239 2.455889 3.868235 10 H 3.843416 3.293763 2.167110 3.421301 4.902698 11 H 3.298037 3.279551 2.159982 2.800323 4.181938 12 C 2.455859 1.523231 2.532530 2.841078 3.323222 13 H 2.800227 2.159983 3.279553 3.298026 3.414209 14 H 2.140215 1.125001 2.747121 2.776897 2.918181 15 H 2.776975 2.747212 1.125000 2.140215 3.811884 16 H 3.421299 2.167121 3.293870 3.843487 4.259713 6 7 8 9 10 6 H 0.000000 7 H 2.431187 0.000000 8 H 4.306197 4.903796 0.000000 9 C 3.323294 2.179128 3.494216 0.000000 10 H 4.259764 2.552850 4.210890 1.120257 0.000000 11 H 3.414374 2.436336 4.127525 1.121794 1.803474 12 C 3.868297 3.494238 2.179138 1.521475 2.175904 13 H 4.181945 4.127467 2.436414 2.168520 2.903366 14 H 3.811792 3.836849 1.809033 2.875446 3.362266 15 H 2.918132 1.809031 3.836922 2.171722 2.442517 16 H 4.902779 4.210974 2.552831 2.175914 2.286994 11 12 13 14 15 11 H 0.000000 12 C 2.168509 0.000000 13 H 2.263614 1.121794 0.000000 14 H 3.849671 2.171713 3.087947 0.000000 15 H 3.087935 2.875590 3.849766 2.334741 0.000000 16 H 2.903315 1.120256 1.803473 2.442581 3.362488 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): 4.7545716 4.6840558 2.7367090 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 145.9133664211 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) = -0.874201870343E-02 A.U. after 10 cycles Convg = 0.5042D-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 -0.001096181 0.000129598 0.001669143 2 6 0.000286075 0.002620358 -0.003403270 3 6 0.000281250 -0.002618039 -0.003402031 4 6 -0.001089476 -0.000123252 0.001663977 5 1 -0.000230351 -0.000238247 0.000742295 6 1 -0.000229022 0.000238273 0.000740554 7 1 0.000097657 0.000061343 -0.000858534 8 1 0.000097738 -0.000061927 -0.000859445 9 6 0.000682055 0.000066974 0.001646716 10 1 -0.000110882 0.000046641 0.000345008 11 1 0.000406217 0.000083123 0.000220974 12 6 0.000678789 -0.000074487 0.001648303 13 1 0.000405979 -0.000084776 0.000221242 14 1 -0.000033014 0.000865025 -0.000360303 15 1 -0.000035368 -0.000863711 -0.000359986 16 1 -0.000111466 -0.000046897 0.000345357 ------------------------------------------------------------------- Cartesian Forces: Max 0.003403270 RMS 0.001086502 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24683 NET REACTION COORDINATE UP TO THIS POINT = 4.47457 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.230363 0.672072 -0.290145 2 6 0 -0.088674 1.354380 0.377449 3 6 0 -0.092607 -1.354154 0.377350 4 6 0 -1.232321 -0.668483 -0.290170 5 1 0 -2.008985 1.287218 -0.755701 6 1 0 -2.012749 -1.281332 -0.755733 7 1 0 -0.110618 -2.457088 0.186499 8 1 0 -0.103505 2.457385 0.186738 9 6 0 1.221724 -0.762182 -0.112084 10 1 0 2.056745 -1.144683 0.529956 11 1 0 1.412734 -1.131367 -1.154275 12 6 0 1.223924 0.758660 -0.112074 13 1 0 1.415930 1.127312 -1.154271 14 1 0 -0.172401 1.203007 1.489204 15 1 0 -0.175909 -1.202682 1.489122 16 1 0 2.060084 1.138742 0.529919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488180 0.000000 3 C 2.417773 2.708536 0.000000 4 C 1.340556 2.417772 1.488179 0.000000 5 H 1.096084 2.230725 3.454440 2.155155 0.000000 6 H 2.155153 3.454438 2.230723 1.096084 2.568553 7 H 3.357478 3.816311 1.119470 2.164380 4.302484 8 H 2.164387 1.119470 3.816318 3.357488 2.426590 9 C 2.846316 2.537049 1.522314 2.462282 3.879660 10 H 3.844248 3.297180 2.164920 3.423059 4.908892 11 H 3.314373 3.283191 2.159065 2.820861 4.209106 12 C 2.462261 1.522310 2.537079 2.846331 3.338462 13 H 2.820784 2.159064 3.283172 3.314331 3.451735 14 H 2.137115 1.125132 2.789562 2.791430 2.901678 15 H 2.791481 2.789623 1.125131 2.137114 3.820864 16 H 3.423058 2.164927 3.297254 3.844287 4.269917 6 7 8 9 10 6 H 0.000000 7 H 2.426583 0.000000 8 H 4.302496 4.914478 0.000000 9 C 3.338505 2.176464 3.494444 0.000000 10 H 4.269947 2.556919 4.214187 1.120617 0.000000 11 H 3.451849 2.424008 4.120247 1.122027 1.803208 12 C 3.879680 3.494450 2.176470 1.520843 2.174513 13 H 4.209067 4.120187 2.424063 2.166577 2.899866 14 H 3.820807 3.885506 1.809594 2.893039 3.376522 15 H 2.901645 1.809592 3.885556 2.170548 2.430660 16 H 4.908934 4.214247 2.556894 2.174518 2.283428 11 12 13 14 15 11 H 0.000000 12 C 2.166571 0.000000 13 H 2.258681 1.122027 0.000000 14 H 3.866515 2.170544 3.084880 0.000000 15 H 3.084870 2.893134 3.866569 2.405692 0.000000 16 H 2.899821 1.120617 1.803208 2.430710 3.376686 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): 4.7438347 4.6810035 2.7170349 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 145.8073548091 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) = -0.941167614610E-02 A.U. after 10 cycles Convg = 0.4540D-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 -0.000853988 0.000068782 0.001508479 2 6 0.000183661 0.002030329 -0.002664970 3 6 0.000178903 -0.002029060 -0.002664502 4 6 -0.000850987 -0.000065138 0.001505222 5 1 -0.000185836 -0.000134270 0.000469637 6 1 -0.000185211 0.000134459 0.000468648 7 1 0.000058190 0.000128764 -0.000675130 8 1 0.000057929 -0.000129378 -0.000675680 9 6 0.000583773 -0.000011402 0.001232220 10 1 -0.000119477 0.000045896 0.000270216 11 1 0.000337729 0.000056413 0.000215021 12 6 0.000582495 0.000007217 0.001233149 13 1 0.000337591 -0.000057595 0.000215184 14 1 -0.000001426 0.000713068 -0.000354143 15 1 -0.000003504 -0.000712240 -0.000353731 16 1 -0.000119843 -0.000045844 0.000270379 ------------------------------------------------------------------- Cartesian Forces: Max 0.002664970 RMS 0.000859985 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 4.72393 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234138 0.671851 -0.283012 2 6 0 -0.087696 1.363353 0.364799 3 6 0 -0.091652 -1.363124 0.364702 4 6 0 -1.236085 -0.668250 -0.283050 5 1 0 -2.024477 1.283613 -0.733880 6 1 0 -2.028205 -1.277684 -0.733945 7 1 0 -0.107525 -2.461514 0.146751 8 1 0 -0.100394 2.461807 0.146962 9 6 0 1.224400 -0.761936 -0.106353 10 1 0 2.052158 -1.142784 0.546580 11 1 0 1.431993 -1.129324 -1.146196 12 6 0 1.226596 0.758397 -0.106340 13 1 0 1.435186 1.125206 -1.146188 14 1 0 -0.173100 1.239792 1.479957 15 1 0 -0.176714 -1.239434 1.479872 16 1 0 2.055485 1.136844 0.546553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487334 0.000000 3 C 2.421968 2.726480 0.000000 4 C 1.340103 2.421966 1.487333 0.000000 5 H 1.096435 2.228132 3.456575 2.152807 0.000000 6 H 2.152806 3.456572 2.228130 1.096435 2.561300 7 H 3.357370 3.831129 1.119918 2.161984 4.298394 8 H 2.161989 1.119918 3.831134 3.357375 2.422008 9 C 2.851554 2.541738 1.521615 2.468600 3.890149 10 H 3.844588 3.300415 2.162765 3.424326 4.913851 11 H 3.331302 3.287249 2.158465 2.841875 4.235499 12 C 2.468585 1.521614 2.541753 2.851551 3.352481 13 H 2.841812 2.158464 3.287220 3.331244 3.487744 14 H 2.134577 1.125228 2.832949 2.806912 2.886276 15 H 2.806940 2.832986 1.125228 2.134575 3.831539 16 H 3.424327 2.162769 3.300471 3.844612 4.278684 6 7 8 9 10 6 H 0.000000 7 H 2.422001 0.000000 8 H 4.298401 4.923327 0.000000 9 C 3.352508 2.174086 3.494534 0.000000 10 H 4.278703 2.561863 4.217374 1.120960 0.000000 11 H 3.487827 2.411754 4.112990 1.122204 1.802852 12 C 3.890147 3.494533 2.174090 1.520334 2.173096 13 H 4.235435 4.112932 2.411793 2.164946 2.896532 14 H 3.831509 3.934642 1.809830 2.911409 3.391111 15 H 2.886255 1.809828 3.934674 2.169616 2.418314 16 H 4.913873 4.217421 2.561838 2.173098 2.279630 11 12 13 14 15 11 H 0.000000 12 C 2.164943 0.000000 13 H 2.254532 1.122204 0.000000 14 H 3.884034 2.169615 3.081616 0.000000 15 H 3.081606 2.911473 3.884062 2.479229 0.000000 16 H 2.896491 1.120959 1.802853 2.418354 3.391238 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): 4.7322826 4.6779122 2.6978263 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 145.7000597423 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) = -0.993643522611E-02 A.U. after 10 cycles Convg = 0.5248D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.71D-01 Max=3.18D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=1.68D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.70D-03 Max=1.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.30D-04 Max=1.54D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.55D-05 Max=3.17D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.75D-06 Max=2.50D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.73D-07 Max=2.65D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.66D-08 Max=2.63D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.27D-09 Max=3.29D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000598934 0.000070188 0.001200258 2 6 0.000126934 0.001564898 -0.002020284 3 6 0.000122814 -0.001564324 -0.002020155 4 6 -0.000597872 -0.000068078 0.001198618 5 1 -0.000119406 -0.000099943 0.000351429 6 1 -0.000119085 0.000100079 0.000350938 7 1 0.000041587 0.000176046 -0.000509619 8 1 0.000041107 -0.000176538 -0.000509878 9 6 0.000405901 -0.000033626 0.000940244 10 1 -0.000109623 0.000039705 0.000194894 11 1 0.000249735 0.000047174 0.000190400 12 6 0.000405585 0.000031498 0.000940739 13 1 0.000249641 -0.000047976 0.000190503 14 1 0.000006577 0.000571282 -0.000346702 15 1 0.000004880 -0.000570851 -0.000346357 16 1 -0.000109842 -0.000039535 0.000194972 ------------------------------------------------------------------- Cartesian Forces: Max 0.002020284 RMS 0.000659404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 4.97338 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237634 0.671631 -0.275776 2 6 0 -0.086751 1.372283 0.352176 3 6 0 -0.090731 -1.372052 0.352081 4 6 0 -1.239576 -0.668020 -0.275822 5 1 0 -2.038932 1.280097 -0.712467 6 1 0 -2.042637 -1.274129 -0.712551 7 1 0 -0.104558 -2.465092 0.106557 8 1 0 -0.097415 2.465379 0.106751 9 6 0 1.226816 -0.761710 -0.100627 10 1 0 2.047282 -1.140907 0.562922 11 1 0 1.450734 -1.127281 -1.137912 12 6 0 1.229010 0.758160 -0.100612 13 1 0 1.453925 1.123107 -1.137901 14 1 0 -0.173713 1.277605 1.470111 15 1 0 -0.177437 -1.277225 1.470023 16 1 0 2.050601 1.134974 0.562902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486529 0.000000 3 C 2.426156 2.744338 0.000000 4 C 1.339652 2.426154 1.486529 0.000000 5 H 1.096817 2.225528 3.458706 2.150532 0.000000 6 H 2.150531 3.458704 2.225526 1.096817 2.554228 7 H 3.356943 3.845268 1.120361 2.159617 4.294070 8 H 2.159620 1.120361 3.845272 3.356945 2.417747 9 C 2.856337 2.546452 1.520984 2.474381 3.899800 10 H 3.844396 3.303730 2.160783 3.424989 4.917827 11 H 3.347639 3.291207 2.157802 2.862148 4.260780 12 C 2.474370 1.520983 2.546459 2.856327 3.365447 13 H 2.862094 2.157800 3.291175 3.347576 3.522172 14 H 2.132429 1.125302 2.877075 2.823084 2.871010 15 H 2.823097 2.877099 1.125302 2.132427 3.842958 16 H 3.424990 2.160786 3.303775 3.844413 4.286247 6 7 8 9 10 6 H 0.000000 7 H 2.417743 0.000000 8 H 4.294073 4.930476 0.000000 9 C 3.365464 2.171863 3.494382 0.000000 10 H 4.286259 2.567518 4.220559 1.121272 0.000000 11 H 3.522235 2.399453 4.105260 1.122382 1.802468 12 C 3.899788 3.494378 2.171866 1.519872 2.171704 13 H 4.260706 4.105206 2.399481 2.163343 2.893204 14 H 3.842947 3.983948 1.809801 2.930445 3.406613 15 H 2.870995 1.809800 3.983969 2.169015 2.406406 16 H 4.917841 4.220597 2.567494 2.171705 2.275883 11 12 13 14 15 11 H 0.000000 12 C 2.163341 0.000000 13 H 2.250391 1.122382 0.000000 14 H 3.901807 2.169015 3.078117 0.000000 15 H 3.078108 2.930492 3.901821 2.554833 0.000000 16 H 2.893166 1.121272 1.802469 2.406439 3.406718 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): 4.7198111 4.6759100 2.6794151 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 145.5957241662 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) = -0.103343132982E-01 A.U. after 10 cycles Convg = 0.4759D-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 -0.000391697 0.000080083 0.000910812 2 6 0.000080103 0.001182327 -0.001469637 3 6 0.000076819 -0.001182115 -0.001469637 4 6 -0.000391527 -0.000078853 0.000910187 5 1 -0.000060198 -0.000081288 0.000266727 6 1 -0.000060000 0.000081345 0.000266532 7 1 0.000028733 0.000209796 -0.000363643 8 1 0.000028127 -0.000210113 -0.000363740 9 6 0.000255525 -0.000049539 0.000699983 10 1 -0.000094501 0.000031970 0.000132426 11 1 0.000173366 0.000039780 0.000161808 12 6 0.000255599 0.000048508 0.000700249 13 1 0.000173289 -0.000040308 0.000161878 14 1 0.000011155 0.000441551 -0.000338315 15 1 0.000009850 -0.000441376 -0.000338094 16 1 -0.000094644 -0.000031768 0.000132465 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469637 RMS 0.000490043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 5.22283 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240824 0.671415 -0.268468 2 6 0 -0.085835 1.381179 0.339581 3 6 0 -0.089840 -1.380950 0.339486 4 6 0 -1.242763 -0.667795 -0.268516 5 1 0 -2.052499 1.276639 -0.691246 6 1 0 -2.056189 -1.270633 -0.691338 7 1 0 -0.101710 -2.467811 0.066025 8 1 0 -0.094558 2.468093 0.066210 9 6 0 1.228961 -0.761510 -0.094887 10 1 0 2.042164 -1.139082 0.578933 11 1 0 1.468869 -1.125188 -1.129466 12 6 0 1.231155 0.757952 -0.094870 13 1 0 1.472058 1.120961 -1.129452 14 1 0 -0.174287 1.316283 1.459583 15 1 0 -0.178123 -1.315892 1.459492 16 1 0 2.045477 1.133160 0.578919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485762 0.000000 3 C 2.430344 2.762132 0.000000 4 C 1.339211 2.430342 1.485762 0.000000 5 H 1.097203 2.222904 3.460811 2.148300 0.000000 6 H 2.148300 3.460809 2.222903 1.097203 2.547275 7 H 3.356219 3.858732 1.120798 2.157308 4.289515 8 H 2.157310 1.120798 3.858734 3.356219 2.413884 9 C 2.860637 2.551190 1.520402 2.479587 3.908667 10 H 3.843696 3.307172 2.158999 3.425059 4.920907 11 H 3.363263 3.295008 2.157037 2.881561 4.284955 12 C 2.479577 1.520402 2.551194 2.860625 3.377438 13 H 2.881513 2.157035 3.294975 3.363200 3.555104 14 H 2.130614 1.125362 2.921783 2.839812 2.855752 15 H 2.839818 2.921800 1.125362 2.130611 3.854890 16 H 3.425061 2.159001 3.307212 3.843710 4.292705 6 7 8 9 10 6 H 0.000000 7 H 2.413881 0.000000 8 H 4.289516 4.935909 0.000000 9 C 3.377451 2.169802 3.493994 0.000000 10 H 4.292714 2.573867 4.223764 1.121559 0.000000 11 H 3.555158 2.387164 4.097025 1.122573 1.802079 12 C 3.908652 3.493989 2.169803 1.519463 2.170365 13 H 4.284880 4.096974 2.387187 2.161739 2.889878 14 H 3.854887 4.033192 1.809561 2.950035 3.423013 15 H 2.855740 1.809560 4.033207 2.168714 2.395061 16 H 4.920919 4.223797 2.573843 2.170365 2.272244 11 12 13 14 15 11 H 0.000000 12 C 2.161738 0.000000 13 H 2.246151 1.122573 0.000000 14 H 3.919683 2.168715 3.074363 0.000000 15 H 3.074354 2.950074 3.919692 2.632178 0.000000 16 H 2.889842 1.121558 1.802079 2.395090 3.423107 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): 4.7064557 4.6750983 2.6617985 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 145.4947730369 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) = -0.106239250679E-01 A.U. after 10 cycles Convg = 0.4754D-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 -0.000235022 0.000089838 0.000659422 2 6 0.000041951 0.000855200 -0.001005241 3 6 0.000039517 -0.000855131 -0.001005275 4 6 -0.000235208 -0.000089155 0.000659281 5 1 -0.000013577 -0.000066786 0.000197337 6 1 -0.000013417 0.000066771 0.000197286 7 1 0.000018160 0.000235095 -0.000235525 8 1 0.000017475 -0.000235261 -0.000235556 9 6 0.000143612 -0.000061831 0.000496217 10 1 -0.000079922 0.000025374 0.000081820 11 1 0.000111640 0.000032928 0.000135871 12 6 0.000143819 0.000061354 0.000496361 13 1 0.000111570 -0.000033260 0.000135920 14 1 0.000015183 0.000322510 -0.000329932 15 1 0.000014244 -0.000322468 -0.000329824 16 1 -0.000080025 -0.000025179 0.000081838 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005275 RMS 0.000349151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 5.47229 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243760 0.671204 -0.261085 2 6 0 -0.084944 1.389976 0.326980 3 6 0 -0.088974 -1.389747 0.326885 4 6 0 -1.245699 -0.667576 -0.261134 5 1 0 -2.065314 1.273255 -0.670086 6 1 0 -2.068993 -1.267215 -0.670179 7 1 0 -0.098986 -2.469598 0.025272 8 1 0 -0.091829 2.469875 0.025453 9 6 0 1.230881 -0.761334 -0.089126 10 1 0 2.036793 -1.137304 0.594718 11 1 0 1.486533 -1.123069 -1.120828 12 6 0 1.233075 0.757769 -0.089108 13 1 0 1.489720 1.118792 -1.120812 14 1 0 -0.174801 1.355535 1.448274 15 1 0 -0.178750 -1.355138 1.448181 16 1 0 2.040101 1.131394 0.594707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485028 0.000000 3 C 2.434493 2.779726 0.000000 4 C 1.338781 2.434492 1.485028 0.000000 5 H 1.097587 2.220277 3.462867 2.146121 0.000000 6 H 2.146121 3.462866 2.220276 1.097587 2.540472 7 H 3.355167 3.871374 1.121227 2.155055 4.284731 8 H 2.155056 1.121226 3.871376 3.355167 2.410460 9 C 2.864539 2.555909 1.519864 2.484316 3.916882 10 H 3.842542 3.310678 2.157394 3.424599 4.923190 11 H 3.378324 3.298648 2.156204 2.900283 4.308266 12 C 2.484307 1.519864 2.555913 2.864528 3.388603 13 H 2.900238 2.156202 3.298617 3.378265 3.586820 14 H 2.129058 1.125416 2.966724 2.856899 2.840468 15 H 2.856903 2.966739 1.125416 2.129055 3.867121 16 H 3.424602 2.157395 3.310716 3.842556 4.298169 6 7 8 9 10 6 H 0.000000 7 H 2.410458 0.000000 8 H 4.284731 4.939478 0.000000 9 C 3.388614 2.167902 3.493337 0.000000 10 H 4.298176 2.580857 4.226918 1.121824 0.000000 11 H 3.586869 2.374985 4.088330 1.122773 1.801689 12 C 3.916868 3.493332 2.167903 1.519105 2.169074 13 H 4.308194 4.088280 2.375005 2.160150 2.886573 14 H 3.867120 4.081951 1.809159 2.969962 3.440051 15 H 2.840457 1.809158 4.081964 2.168635 2.384215 16 H 4.923201 4.226948 2.580835 2.169074 2.268700 11 12 13 14 15 11 H 0.000000 12 C 2.160149 0.000000 13 H 2.241864 1.122773 0.000000 14 H 3.937486 2.168636 3.070323 0.000000 15 H 3.070314 2.969997 3.937492 2.710676 0.000000 16 H 2.886538 1.121824 1.801690 2.384241 3.440139 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): 4.6925633 4.6752146 2.6449386 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 145.3974074709 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) = -0.108213653950E-01 A.U. after 10 cycles Convg = 0.4159D-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 -0.000119836 0.000098459 0.000442054 2 6 0.000011240 0.000574313 -0.000614642 3 6 0.000009579 -0.000574271 -0.000614674 4 6 -0.000120126 -0.000098137 0.000442050 5 1 0.000022690 -0.000054936 0.000139735 6 1 0.000022839 0.000054851 0.000139733 7 1 0.000009504 0.000252406 -0.000123721 8 1 0.000008772 -0.000252474 -0.000123741 9 6 0.000064301 -0.000071107 0.000322301 10 1 -0.000067031 0.000020120 0.000040273 11 1 0.000062036 0.000026775 0.000113696 12 6 0.000064539 0.000070916 0.000322372 13 1 0.000061971 -0.000026961 0.000113729 14 1 0.000018626 0.000213864 -0.000319739 15 1 0.000018010 -0.000213876 -0.000319703 16 1 -0.000067111 -0.000019943 0.000040277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614674 RMS 0.000234057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 5.72175 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.246516 0.670998 -0.253621 2 6 0 -0.084070 1.398581 0.314331 3 6 0 -0.088126 -1.398354 0.314236 4 6 0 -1.248455 -0.667363 -0.253670 5 1 0 -2.077519 1.269977 -0.648832 6 1 0 -2.081189 -1.263903 -0.648924 7 1 0 -0.096390 -2.470373 -0.015591 8 1 0 -0.089232 2.470646 -0.015410 9 6 0 1.232640 -0.761179 -0.083335 10 1 0 2.031144 -1.135565 0.610403 11 1 0 1.503906 -1.120966 -1.111948 12 6 0 1.234834 0.757609 -0.083316 13 1 0 1.507090 1.116639 -1.111931 14 1 0 -0.175233 1.395031 1.436098 15 1 0 -0.179295 -1.394631 1.436002 16 1 0 2.034447 1.129669 0.610396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484327 0.000000 3 C 2.438555 2.796938 0.000000 4 C 1.338363 2.438553 1.484327 0.000000 5 H 1.097968 2.217670 3.464849 2.144012 0.000000 6 H 2.144012 3.464847 2.217669 1.097968 2.533883 7 H 3.353753 3.883015 1.121641 2.152853 4.279729 8 H 2.152854 1.121641 3.883018 3.353754 2.407512 9 C 2.868160 2.560552 1.519368 2.488703 3.924606 10 H 3.840998 3.314164 2.155940 3.423682 4.924776 11 H 3.393035 3.302130 2.155345 2.918542 4.331015 12 C 2.488695 1.519367 2.560556 2.868150 3.399119 13 H 2.918499 2.155344 3.302099 3.392978 3.617650 14 H 2.127680 1.125470 3.011504 2.874124 2.825113 15 H 2.874128 3.011519 1.125471 2.127677 3.879423 16 H 3.423686 2.155941 3.314200 3.841012 4.302744 6 7 8 9 10 6 H 0.000000 7 H 2.407510 0.000000 8 H 4.279730 4.941024 0.000000 9 C 3.399130 2.166161 3.492370 0.000000 10 H 4.302750 2.588432 4.229939 1.122072 0.000000 11 H 3.617697 2.363016 4.079235 1.122976 1.801301 12 C 3.924593 3.492364 2.166162 1.518789 2.167824 13 H 4.330947 4.079187 2.363035 2.158595 2.883313 14 H 3.879422 4.129765 1.808651 2.989986 3.457424 15 H 2.825103 1.808651 4.129778 2.168688 2.373766 16 H 4.924788 4.229967 2.588410 2.167824 2.265236 11 12 13 14 15 11 H 0.000000 12 C 2.158594 0.000000 13 H 2.237607 1.122977 0.000000 14 H 3.955032 2.168689 3.065968 0.000000 15 H 3.065959 2.990020 3.955039 2.789664 0.000000 16 H 2.883279 1.122072 1.801302 2.373791 3.457508 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): 4.6785667 4.6758936 2.6287934 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 145.3037767859 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) = -0.109401830909E-01 A.U. after 10 cycles Convg = 0.3876D-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 -0.000033870 0.000106075 0.000252797 2 6 -0.000013769 0.000337272 -0.000283437 3 6 -0.000014752 -0.000337207 -0.000283461 4 6 -0.000034176 -0.000105998 0.000252783 5 1 0.000051731 -0.000045559 0.000091142 6 1 0.000051864 0.000045405 0.000091147 7 1 0.000002475 0.000262245 -0.000026530 8 1 0.000001717 -0.000262262 -0.000026550 9 6 0.000007650 -0.000078124 0.000172507 10 1 -0.000055797 0.000016014 0.000005184 11 1 0.000021301 0.000021518 0.000094870 12 6 0.000007889 0.000078104 0.000172521 13 1 0.000021242 -0.000021588 0.000094885 14 1 0.000021339 0.000116294 -0.000306522 15 1 0.000021008 -0.000116328 -0.000306517 16 1 -0.000055852 -0.000015859 0.000005179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337272 RMS 0.000145816 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.97122 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249149 0.670798 -0.246071 2 6 0 -0.083210 1.406925 0.301598 3 6 0 -0.087290 -1.406700 0.301502 4 6 0 -1.251086 -0.667156 -0.246119 5 1 0 -2.089217 1.266831 -0.627363 6 1 0 -2.092877 -1.260725 -0.627456 7 1 0 -0.093926 -2.470079 -0.056486 8 1 0 -0.086769 2.470348 -0.056303 9 6 0 1.234285 -0.761041 -0.077507 10 1 0 2.025188 -1.133856 0.626094 11 1 0 1.521134 -1.118911 -1.102776 12 6 0 1.236479 0.757466 -0.077489 13 1 0 1.524308 1.114532 -1.102764 14 1 0 -0.175563 1.434504 1.422996 15 1 0 -0.179741 -1.434104 1.422897 16 1 0 2.028489 1.127978 0.626082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483657 0.000000 3 C 2.442489 2.813629 0.000000 4 C 1.337956 2.442487 1.483656 0.000000 5 H 1.098341 2.215098 3.466738 2.141989 0.000000 6 H 2.141988 3.466736 2.215096 1.098341 2.527558 7 H 3.351954 3.893520 1.122040 2.150700 4.274527 8 H 2.150701 1.122040 3.893524 3.351954 2.405069 9 C 2.871589 2.565072 1.518909 2.492853 3.931955 10 H 3.839106 3.317561 2.154615 3.422359 4.925726 11 H 3.407561 3.305456 2.154495 2.936520 4.353437 12 C 2.492845 1.518909 2.565075 2.871579 3.409115 13 H 2.936475 2.154494 3.305423 3.407501 3.647843 14 H 2.126410 1.125532 3.055811 2.891310 2.809655 15 H 2.891314 3.055826 1.125533 2.126407 3.891621 16 H 3.422364 2.154617 3.317600 3.839122 4.306495 6 7 8 9 10 6 H 0.000000 7 H 2.405068 0.000000 8 H 4.274528 4.940432 0.000000 9 C 3.409126 2.164578 3.491061 0.000000 10 H 4.306500 2.596546 4.232767 1.122307 0.000000 11 H 3.647893 2.351339 4.069796 1.123179 1.800913 12 C 3.931942 3.491054 2.164578 1.518508 2.166608 13 H 4.353365 4.069744 2.351359 2.157091 2.880118 14 H 3.891620 4.176278 1.808088 3.009916 3.474885 15 H 2.809644 1.808088 4.176292 2.168800 2.363631 16 H 4.925740 4.232796 2.596521 2.166608 2.261837 11 12 13 14 15 11 H 0.000000 12 C 2.157089 0.000000 13 H 2.233445 1.123179 0.000000 14 H 3.972183 2.168801 3.061276 0.000000 15 H 3.061266 3.009952 3.972189 2.868610 0.000000 16 H 2.880082 1.122307 1.800913 2.363657 3.474976 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768483 4.6648010 2.6133325 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 145.2139932004 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) = -0.109916602359E-01 A.U. after 10 cycles Convg = 0.4019D-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 0.000032476 0.000112804 0.000086532 2 6 -0.000034482 0.000141259 0.000001116 3 6 -0.000034882 -0.000141181 0.000001097 4 6 0.000032152 -0.000112904 0.000086531 5 1 0.000075482 -0.000038282 0.000049192 6 1 0.000075592 0.000038060 0.000049194 7 1 -0.000003184 0.000265912 0.000058056 8 1 -0.000003955 -0.000265871 0.000058028 9 6 -0.000034103 -0.000083514 0.000042199 10 1 -0.000045829 0.000012803 -0.000025218 11 1 -0.000013046 0.000017180 0.000078607 12 6 -0.000033872 0.000083581 0.000042158 13 1 -0.000013091 -0.000017141 0.000078570 14 1 0.000023331 0.000030090 -0.000290407 15 1 0.000023252 -0.000030138 -0.000290449 16 1 -0.000045840 -0.000012658 -0.000025206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290449 RMS 0.000098177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24951 NET REACTION COORDINATE UP TO THIS POINT = 6.22073 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000845 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.111655 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.12265 -6.22073 2 -0.12260 -5.97122 3 -0.12248 -5.72175 4 -0.12228 -5.47229 5 -0.12199 -5.22283 6 -0.12159 -4.97338 7 -0.12107 -4.72393 8 -0.12039 -4.47457 9 -0.11953 -4.22774 10 -0.11805 -3.98913 11 -0.11476 -3.74108 12 -0.10941 -3.49183 13 -0.10232 -3.24243 14 -0.09393 -2.99300 15 -0.08462 -2.74357 16 -0.07475 -2.49413 17 -0.06463 -2.24470 18 -0.05448 -1.99528 19 -0.04453 -1.74587 20 -0.03493 -1.49646 21 -0.02587 -1.24706 22 -0.01758 -0.99767 23 -0.01038 -0.74827 24 -0.00472 -0.49887 25 -0.00116 -0.24947 26 0.00000 0.00000 27 -0.00095 0.24940 28 -0.00328 0.49873 29 -0.00626 0.74805 30 -0.00942 0.99737 31 -0.01246 1.24671 32 -0.01526 1.49607 33 -0.01777 1.74545 34 -0.01996 1.99486 35 -0.02186 2.24429 36 -0.02347 2.49372 37 -0.02484 2.74315 38 -0.02600 2.99256 39 -0.02696 3.24195 40 -0.02777 3.49132 41 -0.02845 3.74066 42 -0.02904 3.98999 43 -0.02954 4.23932 44 -0.02999 4.48866 45 -0.03038 4.73802 46 -0.03074 4.98740 47 -0.03108 5.23680 48 -0.03139 5.48621 49 -0.03167 5.73562 50 -0.03195 5.98504 51 -0.03221 6.23447 52 -0.03245 6.48390 53 -0.03269 6.73332 54 -0.03291 6.98275 55 -0.03312 7.23217 56 -0.03333 7.48160 57 -0.03353 7.73102 58 -0.03372 7.98043 59 -0.03391 8.22984 60 -0.03409 8.47925 61 -0.03427 8.72867 62 -0.03444 8.97809 63 -0.03461 9.22751 64 -0.03478 9.47694 65 -0.03494 9.72636 66 -0.03510 9.97577 67 -0.03525 10.22516 68 -0.03539 10.47453 69 -0.03552 10.72391 70 -0.03565 10.97330 71 -0.03577 11.22271 72 -0.03589 11.47212 73 -0.03600 11.72154 74 -0.03610 11.97096 75 -0.03620 12.22038 76 -0.03630 12.46979 77 -0.03639 12.71920 78 -0.03647 12.96860 79 -0.03656 13.21799 80 -0.03663 13.46739 81 -0.03671 13.71677 82 -0.03678 13.96607 83 -0.03684 14.21543 84 -0.03690 14.46448 85 -0.03695 14.71381 86 -0.03699 14.96245 87 -0.03703 15.21040 -------------------------------------------------------------------------- Total number of points: 86 Total number of gradient calculations: 95 Total number of Hessian calculations: 87 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249149 0.670798 -0.246071 2 6 0 -0.083210 1.406925 0.301598 3 6 0 -0.087290 -1.406700 0.301502 4 6 0 -1.251086 -0.667156 -0.246119 5 1 0 -2.089217 1.266831 -0.627363 6 1 0 -2.092877 -1.260725 -0.627456 7 1 0 -0.093926 -2.470079 -0.056486 8 1 0 -0.086769 2.470348 -0.056303 9 6 0 1.234285 -0.761041 -0.077507 10 1 0 2.025188 -1.133856 0.626094 11 1 0 1.521134 -1.118911 -1.102776 12 6 0 1.236479 0.757466 -0.077489 13 1 0 1.524308 1.114532 -1.102764 14 1 0 -0.175563 1.434504 1.422996 15 1 0 -0.179741 -1.434104 1.422897 16 1 0 2.028489 1.127978 0.626082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483657 0.000000 3 C 2.442489 2.813629 0.000000 4 C 1.337956 2.442487 1.483656 0.000000 5 H 1.098341 2.215098 3.466738 2.141989 0.000000 6 H 2.141988 3.466736 2.215096 1.098341 2.527558 7 H 3.351954 3.893520 1.122040 2.150700 4.274527 8 H 2.150701 1.122040 3.893524 3.351954 2.405069 9 C 2.871589 2.565072 1.518909 2.492853 3.931955 10 H 3.839106 3.317561 2.154615 3.422359 4.925726 11 H 3.407561 3.305456 2.154495 2.936520 4.353437 12 C 2.492845 1.518909 2.565075 2.871579 3.409115 13 H 2.936475 2.154494 3.305423 3.407501 3.647843 14 H 2.126410 1.125532 3.055811 2.891310 2.809655 15 H 2.891314 3.055826 1.125533 2.126407 3.891621 16 H 3.422364 2.154617 3.317600 3.839122 4.306495 6 7 8 9 10 6 H 0.000000 7 H 2.405068 0.000000 8 H 4.274528 4.940432 0.000000 9 C 3.409126 2.164578 3.491061 0.000000 10 H 4.306500 2.596546 4.232767 1.122307 0.000000 11 H 3.647893 2.351339 4.069796 1.123179 1.800913 12 C 3.931942 3.491054 2.164578 1.518508 2.166608 13 H 4.353365 4.069744 2.351359 2.157091 2.880118 14 H 3.891620 4.176278 1.808088 3.009916 3.474885 15 H 2.809644 1.808088 4.176292 2.168800 2.363631 16 H 4.925740 4.232796 2.596521 2.166608 2.261837 11 12 13 14 15 11 H 0.000000 12 C 2.157089 0.000000 13 H 2.233445 1.123179 0.000000 14 H 3.972183 2.168801 3.061276 0.000000 15 H 3.061266 3.009952 3.972189 2.868610 0.000000 16 H 2.880082 1.122307 1.800913 2.363657 3.474976 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768483 4.6648010 2.6133325 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.42144 -1.15782 -1.15350 -0.88313 -0.83610 Alpha occ. eigenvalues -- -0.64910 -0.62438 -0.60059 -0.53205 -0.50180 Alpha occ. eigenvalues -- -0.50072 -0.47877 -0.47295 -0.42308 -0.42023 Alpha occ. eigenvalues -- -0.39661 -0.35164 Alpha virt. eigenvalues -- 0.04862 0.13675 0.14331 0.14439 0.15820 Alpha virt. eigenvalues -- 0.15968 0.16479 0.16617 0.17336 0.17788 Alpha virt. eigenvalues -- 0.18067 0.18472 0.18956 0.19431 0.19504 Alpha virt. eigenvalues -- 0.21304 0.22242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167291 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.129435 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.129435 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167291 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.875938 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875938 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.917461 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.917461 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.149957 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.924555 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.922199 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149957 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 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.922199 0.000000 0.000000 0.000000 14 H 0.000000 0.913163 0.000000 0.000000 15 H 0.000000 0.000000 0.913164 0.000000 16 H 0.000000 0.000000 0.000000 0.924555 Mulliken atomic charges: 1 1 C -0.167291 2 C -0.129435 3 C -0.129435 4 C -0.167291 5 H 0.124062 6 H 0.124062 7 H 0.082539 8 H 0.082539 9 C -0.149957 10 H 0.075445 11 H 0.077801 12 C -0.149957 13 H 0.077801 14 H 0.086837 15 H 0.086836 16 H 0.075445 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043229 2 C 0.039941 3 C 0.039941 4 C -0.043229 9 C 0.003288 12 C 0.003288 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.129249 2 C -0.015031 3 C -0.015031 4 C -0.129247 5 H 0.097314 6 H 0.097314 7 H 0.024775 8 H 0.024776 9 C -0.023387 10 H 0.011025 11 H 0.014424 12 C -0.023387 13 H 0.014424 14 H 0.020129 15 H 0.020128 16 H 0.011026 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.031935 2 C 0.029873 3 C 0.029872 4 C -0.031934 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.002063 10 H 0.000000 11 H 0.000000 12 C 0.002063 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= 0.2041 Y= -0.0003 Z= 0.1330 Tot= 0.2436 N-N= 1.452139932004D+02 E-N=-2.460016988063D+02 KE=-2.164044795256D+01 Exact polarizability: 43.672 0.029 63.455 4.367 -0.005 37.293 Approx polarizability: 26.956 0.024 43.767 2.905 -0.004 24.595 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032476 0.000112804 0.000086532 2 6 -0.000034482 0.000141259 0.000001116 3 6 -0.000034882 -0.000141181 0.000001097 4 6 0.000032152 -0.000112904 0.000086531 5 1 0.000075482 -0.000038282 0.000049192 6 1 0.000075592 0.000038060 0.000049194 7 1 -0.000003184 0.000265912 0.000058056 8 1 -0.000003955 -0.000265871 0.000058028 9 6 -0.000034103 -0.000083514 0.000042199 10 1 -0.000045829 0.000012803 -0.000025218 11 1 -0.000013046 0.000017180 0.000078607 12 6 -0.000033872 0.000083581 0.000042158 13 1 -0.000013091 -0.000017141 0.000078570 14 1 0.000023331 0.000030090 -0.000290407 15 1 0.000023252 -0.000030138 -0.000290449 16 1 -0.000045840 -0.000012658 -0.000025206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290449 RMS 0.000098177 This type of calculation cannot be archived. NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 11 minutes 15.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 14:09:47 2012.