Entering Link 1 = C:\G09W\l1.exe PID= 3876. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 01-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\sl2010\Desktop\Module 3\DielsAlder\PART_A\IR_CYCLOHEXENE_A M1_SL2010.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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.25557 0.69795 -0.28665 C -0.38466 1.41412 0.51218 C -0.38277 -1.41446 0.51233 C -1.25466 -0.69952 -0.28658 H -1.84399 1.22143 -1.05724 H -1.84236 -1.22388 -1.05711 H -0.27065 -2.49833 0.37031 H -0.27387 2.49812 0.37003 C 1.45643 -0.69061 -0.25216 H 2.00153 -1.24035 0.52958 H 1.3014 -1.24055 -1.1917 C 1.45564 0.69228 -0.252 H 1.99999 1.24247 0.52995 H 1.30009 1.24229 -1.19141 H -0.09 1.0475 1.50739 H -0.08862 -1.04729 1.50748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255574 0.697951 -0.286653 2 6 0 -0.384661 1.414120 0.512182 3 6 0 -0.382768 -1.414455 0.512328 4 6 0 -1.254657 -0.699518 -0.286579 5 1 0 -1.843986 1.221432 -1.057236 6 1 0 -1.842360 -1.223880 -1.057106 7 1 0 -0.270648 -2.498330 0.370309 8 1 0 -0.273872 2.498124 0.370028 9 6 0 1.456429 -0.690609 -0.252161 10 1 0 2.001533 -1.240352 0.529580 11 1 0 1.301402 -1.240551 -1.191696 12 6 0 1.455641 0.692279 -0.251999 13 1 0 1.999992 1.242470 0.529947 14 1 0 1.300088 1.242287 -1.191409 15 1 0 -0.090003 1.047495 1.507392 16 1 0 -0.088616 -1.047288 1.507483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381856 0.000000 3 C 2.421243 2.828576 0.000000 4 C 1.397469 2.421235 1.381875 0.000000 5 H 1.101844 2.151704 3.398027 2.152039 0.000000 6 H 2.152057 3.398028 2.151709 1.101845 2.445313 7 H 3.408503 3.916681 1.098875 2.153021 4.283679 8 H 2.153042 1.098884 3.916680 3.408517 2.476345 9 C 3.047007 2.898916 2.119208 2.711319 3.898305 10 H 3.877112 3.569376 2.390711 3.400204 4.833879 11 H 3.333919 3.576770 2.402159 2.765030 3.996612 12 C 2.711442 2.119372 2.898667 3.046967 3.437433 13 H 3.400301 2.390889 3.568908 3.876954 4.158817 14 H 2.765193 2.402109 3.576731 3.334073 3.147005 15 H 2.167795 1.100763 2.671528 2.761667 3.111917 16 H 2.761625 2.671478 1.100759 2.167776 3.847882 6 7 8 9 10 6 H 0.000000 7 H 2.476291 0.000000 8 H 4.283711 4.996455 0.000000 9 C 3.437197 2.576455 3.680907 0.000000 10 H 4.158528 2.602053 4.379398 1.100216 0.000000 11 H 3.146686 2.548178 4.347201 1.099634 1.858218 12 C 3.898291 3.680669 2.576666 1.382888 2.154977 13 H 4.833765 4.378913 2.602441 2.154982 2.482823 14 H 3.996873 4.347228 2.548051 2.154696 3.101181 15 H 3.847928 3.728065 1.852493 2.916931 3.250367 16 H 3.111900 1.852518 3.728012 2.368698 2.315662 11 12 13 14 15 11 H 0.000000 12 C 2.154681 0.000000 13 H 3.101206 1.100213 0.000000 14 H 2.482838 1.099635 1.858207 0.000000 15 H 3.802136 2.368681 2.315490 3.042010 0.000000 16 H 3.042214 2.916608 3.249746 3.801930 2.094783 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3764050 3.8582474 2.4540548 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1991524257 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) = 0.111654648818 A.U. after 14 cycles Convg = 0.7134D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=5.03D-09 Max=4.39D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.36475 -1.17081 -1.10552 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165108 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169155 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169132 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165132 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878542 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878541 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 0.897615 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897614 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212125 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895373 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.891994 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212155 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 0.895381 0.000000 0.000000 0.000000 14 H 0.000000 0.891991 0.000000 0.000000 15 H 0.000000 0.000000 0.890070 0.000000 16 H 0.000000 0.000000 0.000000 0.890071 Mulliken atomic charges: 1 1 C -0.165108 2 C -0.169155 3 C -0.169132 4 C -0.165132 5 H 0.121458 6 H 0.121459 7 H 0.102385 8 H 0.102386 9 C -0.212125 10 H 0.104627 11 H 0.108006 12 C -0.212155 13 H 0.104619 14 H 0.108009 15 H 0.109930 16 H 0.109929 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043650 2 C 0.043161 3 C 0.043181 4 C -0.043673 9 C 0.000507 12 C 0.000473 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168903 2 C -0.032861 3 C -0.032810 4 C -0.168973 5 H 0.101523 6 H 0.101530 7 H 0.067343 8 H 0.067339 9 C -0.129081 10 H 0.064641 11 H 0.052439 12 C -0.129094 13 H 0.064620 14 H 0.052447 15 H 0.044904 16 H 0.044898 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067379 2 C 0.079382 3 C 0.079430 4 C -0.067443 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.012001 10 H 0.000000 11 H 0.000000 12 C -0.012027 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= 0.0002 Z= 0.1266 Tot= 0.5604 N-N= 1.421991524257D+02 E-N=-2.403659254703D+02 KE=-2.140087793727D+01 Exact polarizability: 66.761 -0.006 74.363 8.395 0.006 41.025 Approx polarizability: 55.346 -0.005 63.272 7.303 0.006 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 0.000006952 0.000018749 0.000004399 2 6 -0.000012800 -0.000005037 0.000003695 3 6 -0.000029962 0.000014617 -0.000010840 4 6 0.000013328 -0.000026587 0.000010325 5 1 0.000001783 0.000002826 -0.000000544 6 1 0.000000710 0.000000185 0.000001333 7 1 0.000002385 -0.000007861 0.000000446 8 1 0.000000499 -0.000000282 -0.000003098 9 6 0.000003680 -0.000007039 -0.000000816 10 1 0.000003752 -0.000002563 0.000000107 11 1 0.000001184 -0.000002779 -0.000001152 12 6 0.000007426 0.000016014 -0.000009478 13 1 0.000002585 0.000001852 0.000000962 14 1 -0.000000052 0.000000560 -0.000000764 15 1 -0.000002754 -0.000003545 0.000000879 16 1 0.000001284 0.000000888 0.000004545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029962 RMS 0.000008522 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 -1.227374 0.702917 -0.280660 2 6 0 -0.374617 1.418733 0.520302 3 6 0 -0.372722 -1.419055 0.520453 4 6 0 -1.226451 -0.704449 -0.280585 5 1 0 -1.811343 1.218772 -1.060085 6 1 0 -1.809720 -1.221180 -1.059955 7 1 0 -0.248165 -2.501049 0.376787 8 1 0 -0.251401 2.500874 0.376509 9 6 0 1.498304 -0.683690 -0.254511 10 1 0 2.016724 -1.243671 0.538220 11 1 0 1.316229 -1.243743 -1.183332 12 6 0 1.497521 0.685412 -0.254344 13 1 0 2.015188 1.245803 0.538583 14 1 0 1.314900 1.245500 -1.183039 15 1 0 -0.049427 1.043372 1.502818 16 1 0 -0.048049 -1.043115 1.502912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371543 0.000000 3 C 2.423836 2.837789 0.000000 4 C 1.407366 2.423828 1.371560 0.000000 5 H 1.102102 2.145178 3.394976 2.156037 0.000000 6 H 2.156056 3.394978 2.145182 1.102103 2.439953 7 H 3.414160 3.924446 1.098574 2.148710 4.283129 8 H 2.148731 1.098584 3.924447 3.414174 2.478105 9 C 3.058216 2.920334 2.154545 2.724959 3.901548 10 H 3.870910 3.578719 2.395940 3.388124 4.824137 11 H 3.327795 3.584705 2.405446 2.751547 3.982572 12 C 2.725078 2.154701 2.920085 3.058173 3.447067 13 H 3.388229 2.396123 3.578255 3.870755 4.147145 14 H 2.751698 2.405379 3.584663 3.327940 3.128774 15 H 2.164316 1.100900 2.670788 2.760578 3.115057 16 H 2.760538 2.670743 1.100895 2.164299 3.846335 6 7 8 9 10 6 H 0.000000 7 H 2.478052 0.000000 8 H 4.283161 5.001924 0.000000 9 C 3.446833 2.598362 3.687967 0.000000 10 H 4.146847 2.595532 4.380885 1.100345 0.000000 11 H 3.128464 2.542069 4.348876 1.099782 1.858611 12 C 3.901531 3.687720 2.598578 1.369102 2.149206 13 H 4.824029 4.380393 2.595939 2.149211 2.489474 14 H 3.982827 4.348892 2.541938 2.148855 3.106648 15 H 3.846379 3.724294 1.853018 2.909711 3.229550 16 H 3.115041 1.853045 3.724244 2.368317 2.287824 11 12 13 14 15 11 H 0.000000 12 C 2.148842 0.000000 13 H 3.106666 1.100342 0.000000 14 H 2.489244 1.099783 1.858598 0.000000 15 H 3.783030 2.368291 2.287654 3.019283 0.000000 16 H 3.019505 2.909388 3.228935 3.782819 2.086488 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3623105 3.8228753 2.4374562 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0955666333 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.110701892733 A.U. after 13 cycles Convg = 0.3814D-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=8.67D-04 Max=7.92D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.32D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.55D-05 Max=8.30D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.96D-06 Max=9.03D-06 LinEq1: Iter= 7 NonCon= 51 RMS=1.97D-07 Max=1.22D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.81D-08 Max=1.95D-07 LinEq1: Iter= 9 NonCon= 0 RMS=4.41D-09 Max=3.70D-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 0.000564261 0.002721186 0.000894586 2 6 -0.010474291 0.003551658 0.003652947 3 6 -0.010489592 -0.003554627 0.003641345 4 6 0.000574350 -0.002728281 0.000901259 5 1 0.000321599 -0.000174652 -0.000313499 6 1 0.000320359 0.000178027 -0.000311655 7 1 -0.000345244 -0.000180543 0.000215298 8 1 -0.000347821 0.000172207 0.000211901 9 6 0.010509213 0.002884199 -0.004198322 10 1 -0.000638982 -0.000034276 0.000062931 11 1 -0.000549014 -0.000024329 0.000420834 12 6 0.010513893 -0.002862695 -0.004204070 13 1 -0.000639516 0.000032638 0.000063769 14 1 -0.000550877 0.000021403 0.000421672 15 1 0.000613948 -0.000081985 -0.000731436 16 1 0.000617715 0.000080071 -0.000727561 ------------------------------------------------------------------- Cartesian Forces: Max 0.010513893 RMS 0.003433856 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.24941 # 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 -1.226315 0.707266 -0.279073 2 6 0 -0.391034 1.424151 0.525364 3 6 0 -0.389150 -1.424499 0.525511 4 6 0 -1.225388 -0.708799 -0.278994 5 1 0 -1.806235 1.216117 -1.066262 6 1 0 -1.804647 -1.218501 -1.066117 7 1 0 -0.255355 -2.504952 0.380905 8 1 0 -0.258593 2.504748 0.380595 9 6 0 1.514419 -0.678364 -0.260915 10 1 0 2.007673 -1.246368 0.541714 11 1 0 1.306151 -1.246303 -1.179101 12 6 0 1.513642 0.680117 -0.260756 13 1 0 2.006134 1.248496 0.542071 14 1 0 1.304793 1.248038 -1.178820 15 1 0 -0.037202 1.040535 1.494287 16 1 0 -0.035799 -1.040296 1.494380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363355 0.000000 3 C 2.427472 2.848650 0.000000 4 C 1.416065 2.427470 1.363359 0.000000 5 H 1.102226 2.139940 3.393335 2.159277 0.000000 6 H 2.159278 3.393335 2.139941 1.102225 2.434618 7 H 3.420040 3.934098 1.098267 2.145366 4.283208 8 H 2.145365 1.098266 3.934085 3.420034 2.479750 9 C 3.071144 2.944411 2.190607 2.740036 3.906966 10 H 3.866401 3.589671 2.403488 3.378643 4.816151 11 H 3.322629 3.594017 2.410706 2.740035 3.970288 12 C 2.740153 2.190744 2.944188 3.071108 3.457993 13 H 3.378748 2.403653 3.589229 3.866249 4.137866 14 H 2.740162 2.410620 3.593973 3.322757 3.113227 15 H 2.160987 1.100531 2.671850 2.759797 3.117164 16 H 2.759789 2.671830 1.100534 2.160987 3.844831 6 7 8 9 10 6 H 0.000000 7 H 2.479745 0.000000 8 H 4.283204 5.009701 0.000000 9 C 3.457789 2.623063 3.699636 0.000000 10 H 4.137594 2.594454 4.385521 1.100064 0.000000 11 H 3.112974 2.540889 4.353327 1.099544 1.858316 12 C 3.906968 3.699425 2.623247 1.358481 2.144615 13 H 4.816056 4.385052 2.594847 2.144612 2.494865 14 H 3.970533 4.353359 2.540723 2.144182 3.110682 15 H 3.844837 3.722591 1.852901 2.905662 3.212295 16 H 3.117166 1.852903 3.722564 2.369648 2.264027 11 12 13 14 15 11 H 0.000000 12 C 2.144179 0.000000 13 H 3.110696 1.100061 0.000000 14 H 2.494341 1.099543 1.858318 0.000000 15 H 3.765797 2.369640 2.263887 2.998251 0.000000 16 H 2.998461 2.905355 3.211690 3.765588 2.080831 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3435505 3.7828520 2.4180070 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9495761540 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.108371122638 A.U. after 13 cycles Convg = 0.2374D-08 -V/T = 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.90D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.51D-02 Max=2.73D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.70D-03 Max=3.66D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.88D-04 Max=8.06D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.23D-04 Max=9.30D-04 LinEq1: Iter= 5 NonCon= 51 RMS=1.12D-05 Max=8.23D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.56D-06 Max=9.13D-06 LinEq1: Iter= 7 NonCon= 49 RMS=1.74D-07 Max=1.05D-06 LinEq1: Iter= 8 NonCon= 7 RMS=2.52D-08 Max=1.74D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.15D-09 Max=2.27D-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 0.000566620 0.003600706 0.001171090 2 6 -0.016280894 0.005882265 0.005811732 3 6 -0.016280449 -0.005906162 0.005816088 4 6 0.000568260 -0.003599930 0.001172324 5 1 0.000428752 -0.000255867 -0.000493290 6 1 0.000427642 0.000256425 -0.000492996 7 1 -0.000743591 -0.000370676 0.000420779 8 1 -0.000743723 0.000369697 0.000420927 9 6 0.016618790 0.003999183 -0.006613533 10 1 -0.000736487 -0.000119429 0.000127402 11 1 -0.000729109 -0.000095402 0.000481417 12 6 0.016619852 -0.003974752 -0.006612989 13 1 -0.000735895 0.000118941 0.000126612 14 1 -0.000730273 0.000094481 0.000481589 15 1 0.000875459 -0.000107163 -0.000908287 16 1 0.000875047 0.000107683 -0.000908867 ------------------------------------------------------------------- Cartesian Forces: Max 0.016619852 RMS 0.005355690 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 = 0.49874 # 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 -1.225770 0.710852 -0.277887 2 6 0 -0.407339 1.430073 0.530958 3 6 0 -0.405455 -1.430444 0.531109 4 6 0 -1.224840 -0.712384 -0.277806 5 1 0 -1.801756 1.213360 -1.072203 6 1 0 -1.800179 -1.215738 -1.072055 7 1 0 -0.265541 -2.509829 0.386353 8 1 0 -0.268783 2.509611 0.386046 9 6 0 1.531025 -0.674235 -0.267486 10 1 0 2.001029 -1.248734 0.544082 11 1 0 1.298080 -1.248491 -1.175502 12 6 0 1.530249 0.676012 -0.267327 13 1 0 1.999496 1.250857 0.544431 14 1 0 1.296707 1.250218 -1.175220 15 1 0 -0.026857 1.038883 1.486301 16 1 0 -0.025458 -1.038635 1.486394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356959 0.000000 3 C 2.431571 2.860517 0.000000 4 C 1.423236 2.431569 1.356962 0.000000 5 H 1.102367 2.135763 3.392634 2.161571 0.000000 6 H 2.161573 3.392634 2.135764 1.102366 2.429098 7 H 3.425790 3.945104 1.097999 2.142935 4.283629 8 H 2.142934 1.097998 3.945093 3.425785 2.481282 9 C 3.085205 2.970333 2.227007 2.756148 3.913823 10 H 3.863656 3.602279 2.413369 3.371855 4.809933 11 H 3.318818 3.604881 2.418193 2.731006 3.959844 12 C 2.756259 2.227131 2.970118 3.085169 3.469701 13 H 3.371965 2.413536 3.601852 3.863513 4.130911 14 H 2.731119 2.418091 3.604839 3.318940 3.100394 15 H 2.158091 1.100217 2.674566 2.759380 3.118758 16 H 2.759373 2.674548 1.100219 2.158091 3.843583 6 7 8 9 10 6 H 0.000000 7 H 2.481278 0.000000 8 H 4.283627 5.019442 0.000000 9 C 3.469506 2.650389 3.715278 0.000000 10 H 4.130638 2.598573 4.393425 1.099816 0.000000 11 H 3.100158 2.544657 4.360829 1.099330 1.857715 12 C 3.913828 3.715070 2.650565 1.350247 2.141183 13 H 4.809848 4.392965 2.598968 2.141180 2.499591 14 H 3.960087 4.360859 2.544481 2.140655 3.113973 15 H 3.843589 3.722931 1.852602 2.904744 3.198951 16 H 3.118760 1.852604 3.722905 2.373082 2.244714 11 12 13 14 15 11 H 0.000000 12 C 2.140654 0.000000 13 H 3.113984 1.099813 0.000000 14 H 2.498710 1.099330 1.857717 0.000000 15 H 3.751364 2.373070 2.244584 2.979963 0.000000 16 H 2.980181 2.904440 3.198359 3.751154 2.077518 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3218396 3.7392637 2.3966119 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7677697502 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.105384915006 A.U. after 12 cycles Convg = 0.4362D-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=5.63D-03 Max=3.85D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.60D-04 Max=7.68D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.12D-04 Max=7.71D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.40D-06 Max=5.56D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.17D-06 Max=9.02D-06 LinEq1: Iter= 7 NonCon= 37 RMS=1.45D-07 Max=7.37D-07 LinEq1: Iter= 8 NonCon= 3 RMS=2.14D-08 Max=1.48D-07 LinEq1: Iter= 9 NonCon= 0 RMS=2.65D-09 Max=1.12D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 55.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158003 0.003357213 0.000961273 2 6 -0.018318639 0.007103459 0.006977556 3 6 -0.018317322 -0.007129014 0.006981789 4 6 0.000159690 -0.003357321 0.000962879 5 1 0.000406240 -0.000283563 -0.000532144 6 1 0.000405267 0.000284115 -0.000531918 7 1 -0.001161240 -0.000528058 0.000613491 8 1 -0.001161808 0.000526545 0.000613621 9 6 0.019251755 0.003407200 -0.007620039 10 1 -0.000528320 -0.000133798 0.000060598 11 1 -0.000605225 -0.000102788 0.000420594 12 6 0.019251627 -0.003380122 -0.007618557 13 1 -0.000527572 0.000133484 0.000060043 14 1 -0.000606460 0.000102088 0.000420823 15 1 0.000797135 -0.000018338 -0.000885011 16 1 0.000796869 0.000018898 -0.000884998 ------------------------------------------------------------------- Cartesian Forces: Max 0.019251755 RMS 0.006096895 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 = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 0.74807 # 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 -1.225696 0.713717 -0.277058 2 6 0 -0.423446 1.436362 0.536956 3 6 0 -0.421560 -1.436756 0.537111 4 6 0 -1.224765 -0.715249 -0.276976 5 1 0 -1.798075 1.210590 -1.077722 6 1 0 -1.796507 -1.212963 -1.077572 7 1 0 -0.279338 -2.515752 0.393352 8 1 0 -0.282587 2.515517 0.393046 9 6 0 1.547990 -0.671240 -0.274162 10 1 0 1.997521 -1.250747 0.545076 11 1 0 1.292618 -1.250299 -1.172805 12 6 0 1.547214 0.673041 -0.274000 13 1 0 1.995994 1.252868 0.545420 14 1 0 1.291232 1.252021 -1.172521 15 1 0 -0.018885 1.038622 1.479280 16 1 0 -0.017489 -1.038368 1.479373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352199 0.000000 3 C 2.435988 2.873119 0.000000 4 C 1.428966 2.435987 1.352201 0.000000 5 H 1.102526 2.132549 3.392775 2.163039 0.000000 6 H 2.163040 3.392776 2.132549 1.102525 2.423554 7 H 3.431401 3.957347 1.097783 2.141257 4.284419 8 H 2.141256 1.097782 3.957338 3.431396 2.482478 9 C 3.100234 2.997743 2.263472 2.773106 3.922136 10 H 3.863179 3.616864 2.426235 3.368331 4.806059 11 H 3.316870 3.617501 2.428371 2.725070 3.951886 12 C 2.773210 2.263584 2.997535 3.100198 3.482225 13 H 3.368447 2.426403 3.616450 3.863044 4.126904 14 H 2.725170 2.428254 3.617460 3.316986 3.091039 15 H 2.155616 1.099928 2.679053 2.759465 3.119832 16 H 2.759459 2.679037 1.099929 2.155617 3.842790 6 7 8 9 10 6 H 0.000000 7 H 2.482475 0.000000 8 H 4.284418 5.031270 0.000000 9 C 3.482039 2.680845 3.735184 0.000000 10 H 4.126629 2.609089 4.405309 1.099571 0.000000 11 H 3.090819 2.554460 4.372017 1.099129 1.856880 12 C 3.922144 3.734977 2.681015 1.344282 2.138837 13 H 4.805985 4.404856 2.609488 2.138835 2.503616 14 H 3.952126 4.372043 2.554276 2.138202 3.116542 15 H 3.842795 3.725674 1.852204 2.907454 3.190586 16 H 3.119833 1.852207 3.725651 2.379158 2.231206 11 12 13 14 15 11 H 0.000000 12 C 2.138202 0.000000 13 H 3.116549 1.099569 0.000000 14 H 2.502320 1.099128 1.856882 0.000000 15 H 3.740689 2.379140 2.231083 2.965467 0.000000 16 H 2.965695 2.907153 3.190007 3.740478 2.076990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2976637 3.6924816 2.3734955 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5500385912 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.102231866809 A.U. after 11 cycles Convg = 0.8897D-08 -V/T = 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.43D-01 Max=3.80D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.14D-02 Max=2.88D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.49D-03 Max=3.86D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.12D-04 Max=7.12D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.01D-04 Max=6.28D-04 LinEq1: Iter= 5 NonCon= 51 RMS=8.57D-06 Max=4.58D-05 LinEq1: Iter= 6 NonCon= 51 RMS=9.56D-07 Max=4.81D-06 LinEq1: Iter= 7 NonCon= 27 RMS=1.08D-07 Max=8.35D-07 LinEq1: Iter= 8 NonCon= 3 RMS=1.55D-08 Max=1.01D-07 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-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 -0.000277981 0.002661564 0.000655323 2 6 -0.018080277 0.007356582 0.007237252 3 6 -0.018077853 -0.007381316 0.007241431 4 6 -0.000277116 -0.002662216 0.000656789 5 1 0.000320152 -0.000277010 -0.000486533 6 1 0.000319312 0.000277441 -0.000486372 7 1 -0.001519499 -0.000625927 0.000761122 8 1 -0.001520224 0.000624001 0.000761212 9 6 0.019520249 0.002386671 -0.007677850 10 1 -0.000192325 -0.000120092 -0.000049515 11 1 -0.000341839 -0.000084237 0.000298976 12 6 0.019519330 -0.002359800 -0.007676194 13 1 -0.000191616 0.000120104 -0.000049937 14 1 -0.000342963 0.000083903 0.000299278 15 1 0.000571429 0.000108332 -0.000742538 16 1 0.000571220 -0.000108000 -0.000742445 ------------------------------------------------------------------- Cartesian Forces: Max 0.019520249 RMS 0.006095077 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= -0.0027819854 Current lowest Hessian eigenvalue = 0.0001580196 Pt 4 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 0.99740 # 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 -1.226004 0.715956 -0.276492 2 6 0 -0.439287 1.442815 0.543166 3 6 0 -0.437399 -1.443230 0.543324 4 6 0 -1.225072 -0.717489 -0.276409 5 1 0 -1.795294 1.207861 -1.082654 6 1 0 -1.793734 -1.210230 -1.082503 7 1 0 -0.296960 -2.522605 0.401900 8 1 0 -0.300217 2.522347 0.401595 9 6 0 1.565148 -0.669147 -0.280860 10 1 0 1.997405 -1.252424 0.544661 11 1 0 1.290032 -1.251744 -1.171127 12 6 0 1.564371 0.670971 -0.280698 13 1 0 1.995884 1.254546 0.545000 14 1 0 1.288634 1.253464 -1.170840 15 1 0 -0.013348 1.039807 1.473442 16 1 0 -0.011955 -1.039549 1.473536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348735 0.000000 3 C 2.440508 2.886045 0.000000 4 C 1.433445 2.440507 1.348737 0.000000 5 H 1.102705 2.130081 3.393518 2.163829 0.000000 6 H 2.163831 3.393519 2.130081 1.102705 2.418092 7 H 3.436803 3.970487 1.097622 2.140079 4.285473 8 H 2.140078 1.097622 3.970479 3.436799 2.483167 9 C 3.115936 3.026080 2.299712 2.790642 3.931742 10 H 3.865123 3.633426 2.442269 3.368185 4.804760 11 H 3.317025 3.631803 2.441317 2.722444 3.946736 12 C 2.790741 2.299813 3.025878 3.115900 3.495530 13 H 3.368307 2.442439 3.633024 3.864996 4.126071 14 H 2.722532 2.441185 3.631764 3.317135 3.085525 15 H 2.153528 1.099660 2.685220 2.760134 3.120448 16 H 2.760129 2.685206 1.099661 2.153528 3.842559 6 7 8 9 10 6 H 0.000000 7 H 2.483165 0.000000 8 H 4.285472 5.044953 0.000000 9 C 3.495352 2.714575 3.759118 0.000000 10 H 4.125794 2.626377 4.421361 1.099338 0.000000 11 H 3.085319 2.570612 4.387039 1.098946 1.855884 12 C 3.931753 3.758912 2.714739 1.340118 2.137331 13 H 4.804695 4.420914 2.626779 2.137328 2.506970 14 H 3.946972 4.387063 2.570421 2.136576 3.118457 15 H 3.842563 3.730873 1.851777 2.913717 3.187489 16 H 3.120449 1.851779 3.730853 2.387961 2.223883 11 12 13 14 15 11 H 0.000000 12 C 2.136576 0.000000 13 H 3.118462 1.099336 0.000000 14 H 2.505209 1.098946 1.855885 0.000000 15 H 3.734133 2.387937 2.223766 2.955171 0.000000 16 H 2.955409 2.913421 3.186922 3.733921 2.079357 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2720345 3.6433164 2.3491326 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3022056406 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.991869918864E-01 A.U. after 11 cycles Convg = 0.5736D-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=9.15D-05 Max=4.92D-04 LinEq1: Iter= 5 NonCon= 51 RMS=7.90D-06 Max=4.31D-05 LinEq1: Iter= 6 NonCon= 51 RMS=8.91D-07 Max=4.24D-06 LinEq1: Iter= 7 NonCon= 21 RMS=1.02D-07 Max=5.16D-07 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=5.24D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.47D-09 Max=7.15D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 53.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000586836 0.001937136 0.000419723 2 6 -0.016682032 0.006946006 0.006858241 3 6 -0.016678994 -0.006968514 0.006861893 4 6 -0.000586712 -0.001938166 0.000421006 5 1 0.000213443 -0.000250863 -0.000398490 6 1 0.000212732 0.000251155 -0.000398376 7 1 -0.001767902 -0.000656615 0.000847248 8 1 -0.001768662 0.000654384 0.000847276 9 6 0.018417508 0.001510784 -0.007181829 10 1 0.000137853 -0.000097034 -0.000152363 11 1 -0.000061968 -0.000059495 0.000168251 12 6 0.018416407 -0.001485786 -0.007180450 13 1 0.000138479 0.000097387 -0.000152670 14 1 -0.000062916 0.000059525 0.000168573 15 1 0.000329846 0.000223313 -0.000564092 16 1 0.000329754 -0.000223219 -0.000563940 ------------------------------------------------------------------- Cartesian Forces: Max 0.018417508 RMS 0.005686545 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 = 1.24674 # 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 -1.226608 0.717684 -0.276092 2 6 0 -0.454828 1.449243 0.549408 3 6 0 -0.452936 -1.449679 0.549570 4 6 0 -1.225676 -0.719219 -0.276008 5 1 0 -1.793488 1.205222 -1.086858 6 1 0 -1.791936 -1.207589 -1.086705 7 1 0 -0.318287 -2.530164 0.411843 8 1 0 -0.321552 2.529879 0.411538 9 6 0 1.582359 -0.667700 -0.287508 10 1 0 2.000606 -1.253790 0.542937 11 1 0 1.290303 -1.252864 -1.170468 12 6 0 1.581582 0.669547 -0.287345 13 1 0 1.999091 1.255918 0.543272 14 1 0 1.288894 1.254587 -1.170178 15 1 0 -0.010011 1.042357 1.468805 16 1 0 -0.008619 -1.042099 1.468902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346207 0.000000 3 C 2.444943 2.898922 0.000000 4 C 1.436903 2.444942 1.346208 0.000000 5 H 1.102900 2.128127 3.394624 2.164108 0.000000 6 H 2.164109 3.394625 2.128127 1.102899 2.412812 7 H 3.441921 3.984124 1.097518 2.139162 4.286657 8 H 2.139161 1.097518 3.984118 3.441918 2.483244 9 C 3.132047 3.054833 2.335512 2.808532 3.942479 10 H 3.869423 3.651792 2.461359 3.371251 4.806051 11 H 3.319309 3.647580 2.456857 2.723048 3.944484 12 C 2.808625 2.335604 3.054637 3.132012 3.509597 13 H 3.371378 2.461530 3.651401 3.869303 4.128384 14 H 2.723124 2.456712 3.647541 3.319415 3.083904 15 H 2.151787 1.099413 2.692846 2.761406 3.120693 16 H 2.761401 2.692833 1.099413 2.151787 3.842930 6 7 8 9 10 6 H 0.000000 7 H 2.483242 0.000000 8 H 4.286657 5.060044 0.000000 9 C 3.509425 2.751422 3.786563 0.000000 10 H 4.128104 2.650204 4.441379 1.099124 0.000000 11 H 3.083709 2.592829 4.405675 1.098787 1.854802 12 C 3.942492 3.786359 2.751580 1.337247 2.136393 13 H 4.805994 4.440938 2.650608 2.136391 2.509708 14 H 3.944717 4.405696 2.592631 2.135513 3.119817 15 H 3.842935 3.738329 1.851377 2.923111 3.189374 16 H 3.120694 1.851379 3.738312 2.399242 2.222433 11 12 13 14 15 11 H 0.000000 12 C 2.135513 0.000000 13 H 3.119820 1.099122 0.000000 14 H 2.507452 1.098787 1.854803 0.000000 15 H 3.731571 2.399212 2.222322 2.948971 0.000000 16 H 2.949219 2.922819 3.188819 3.731360 2.084456 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2459643 3.5926036 2.3239942 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0318042097 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.963853336110E-01 A.U. after 11 cycles Convg = 0.4655D-08 -V/T = 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.37D-01 Max=3.74D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.88D-02 Max=2.96D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.18D-03 Max=3.64D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.08D-04 Max=6.04D-03 LinEq1: Iter= 4 NonCon= 51 RMS=8.38D-05 Max=4.33D-04 LinEq1: Iter= 5 NonCon= 51 RMS=7.36D-06 Max=4.07D-05 LinEq1: Iter= 6 NonCon= 51 RMS=8.38D-07 Max=4.08D-06 LinEq1: Iter= 7 NonCon= 17 RMS=9.60D-08 Max=4.69D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.09D-08 Max=6.34D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.25D-09 Max=6.38D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 52.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000761516 0.001344639 0.000280492 2 6 -0.014809898 0.006177037 0.006126649 3 6 -0.014806627 -0.006196792 0.006129610 4 6 -0.000761885 -0.001345866 0.000281568 5 1 0.000109522 -0.000216043 -0.000298175 6 1 0.000108935 0.000216203 -0.000298090 7 1 -0.001886737 -0.000626695 0.000870311 8 1 -0.001887445 0.000624309 0.000870288 9 6 0.016650936 0.000918093 -0.006414325 10 1 0.000392148 -0.000073742 -0.000222869 11 1 0.000165747 -0.000037955 0.000058083 12 6 0.016650112 -0.000895735 -0.006413388 13 1 0.000392685 0.000074361 -0.000223095 14 1 0.000164991 0.000038269 0.000058386 15 1 0.000139506 0.000302856 -0.000402813 16 1 0.000139525 -0.000302938 -0.000402631 ------------------------------------------------------------------- Cartesian Forces: Max 0.016650936 RMS 0.005091487 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 = 1.49610 # 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 -1.227451 0.719012 -0.275783 2 6 0 -0.470062 1.455509 0.555553 3 6 0 -0.468166 -1.455965 0.555717 4 6 0 -1.226520 -0.720548 -0.275697 5 1 0 -1.792718 1.202707 -1.090246 6 1 0 -1.791173 -1.205072 -1.090092 7 1 0 -0.342895 -2.538138 0.422913 8 1 0 -0.346169 2.537823 0.422607 9 6 0 1.599545 -0.666684 -0.294049 10 1 0 2.006792 -1.254880 0.540115 11 1 0 1.293176 -1.253714 -1.170731 12 6 0 1.598767 0.668555 -0.293884 13 1 0 2.005283 1.257016 0.540447 14 1 0 1.291757 1.255443 -1.170437 15 1 0 -0.008434 1.046085 1.465212 16 1 0 -0.007041 -1.045827 1.465310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344316 0.000000 3 C 2.449169 2.911474 0.000000 4 C 1.439560 2.449168 1.344317 0.000000 5 H 1.103103 2.126495 3.395904 2.164019 0.000000 6 H 2.164020 3.395905 2.126495 1.103103 2.407780 7 H 3.446686 3.997872 1.097465 2.138337 4.287839 8 H 2.138336 1.097465 3.997868 3.446684 2.482693 9 C 3.148396 3.083634 2.370759 2.826638 3.954239 10 H 3.875857 3.671682 2.483163 3.377183 4.809791 11 H 3.323574 3.664553 2.474642 2.726576 3.945025 12 C 2.826727 2.370842 3.083443 3.148362 3.524441 13 H 3.377314 2.483336 3.671301 3.875745 4.133633 14 H 2.726642 2.474485 3.664515 3.323676 3.085968 15 H 2.150359 1.099185 2.701627 2.763239 3.120667 16 H 2.763234 2.701616 1.099186 2.150359 3.843880 6 7 8 9 10 6 H 0.000000 7 H 2.482692 0.000000 8 H 4.287839 5.075963 0.000000 9 C 3.524275 2.790958 3.816840 0.000000 10 H 4.133351 2.679835 4.464844 1.098933 0.000000 11 H 3.085786 2.620338 4.427407 1.098652 1.853710 12 C 3.954253 3.816639 2.791112 1.335239 2.135800 13 H 4.809742 4.464409 2.680239 2.135797 2.511897 14 H 3.945256 4.427427 2.620132 2.134798 3.120734 15 H 3.843884 3.747653 1.851047 2.934991 3.195525 16 H 3.120668 1.851049 3.747638 2.412512 2.226031 11 12 13 14 15 11 H 0.000000 12 C 2.134798 0.000000 13 H 3.120736 1.098931 0.000000 14 H 2.509157 1.098653 1.853712 0.000000 15 H 3.732486 2.412477 2.225924 2.946349 0.000000 16 H 2.946607 2.934705 3.194982 3.732276 2.091912 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2202782 3.5410281 2.2984563 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7461377980 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.938818100542E-01 A.U. after 11 cycles Convg = 0.3829D-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=1.18D-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 -0.000850582 0.000908272 0.000211329 2 6 -0.012842306 0.005280496 0.005266114 3 6 -0.012839073 -0.005297459 0.005268391 4 6 -0.000851191 -0.000909583 0.000212200 5 1 0.000019611 -0.000179904 -0.000204167 6 1 0.000019133 0.000179948 -0.000204102 7 1 -0.001882634 -0.000552049 0.000839937 8 1 -0.001883237 0.000549664 0.000839882 9 6 0.014668223 0.000558800 -0.005556519 10 1 0.000551854 -0.000053354 -0.000256864 11 1 0.000318505 -0.000022171 -0.000020124 12 6 0.014667866 -0.000539278 -0.005556007 13 1 0.000552319 0.000054134 -0.000257041 14 1 0.000317934 0.000022665 -0.000019862 15 1 0.000016736 0.000342629 -0.000281679 16 1 0.000016843 -0.000342809 -0.000281490 ------------------------------------------------------------------- Cartesian Forces: Max 0.014668223 RMS 0.004443265 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 = 1.74549 # 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 -1.228522 0.720031 -0.275509 2 6 0 -0.485010 1.461526 0.561522 3 6 0 -0.483111 -1.462001 0.561689 4 6 0 -1.227592 -0.721568 -0.275423 5 1 0 -1.793024 1.200331 -1.092789 6 1 0 -1.791485 -1.202696 -1.092635 7 1 0 -0.370142 -2.546222 0.434781 8 1 0 -0.373425 2.545873 0.434474 9 6 0 1.616690 -0.665946 -0.300446 10 1 0 2.015517 -1.255725 0.536447 11 1 0 1.298269 -1.254351 -1.171756 12 6 0 1.615913 0.667839 -0.300281 13 1 0 2.014014 1.257873 0.536777 14 1 0 1.296843 1.256087 -1.171460 15 1 0 -0.008118 1.050744 1.462401 16 1 0 -0.006724 -1.050489 1.462502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342850 0.000000 3 C 2.453122 2.923528 0.000000 4 C 1.441600 2.453121 1.342851 0.000000 5 H 1.103311 2.125057 3.397232 2.163677 0.000000 6 H 2.163678 3.397233 2.125058 1.103311 2.403028 7 H 3.451049 4.011396 1.097452 2.137515 4.288907 8 H 2.137514 1.097452 4.011393 3.451048 2.481588 9 C 3.164931 3.112277 2.405441 2.844936 3.966982 10 H 3.884157 3.692792 2.507254 3.385588 4.815766 11 H 3.329582 3.682434 2.494246 2.732626 3.948137 12 C 2.845022 2.405518 3.112091 3.164899 3.540122 13 H 3.385724 2.507430 3.692420 3.884053 4.141537 14 H 2.732682 2.494079 3.682397 3.329681 3.091371 15 H 2.149207 1.098977 2.711234 2.765545 3.120459 16 H 2.765541 2.711225 1.098977 2.149207 3.845331 6 7 8 9 10 6 H 0.000000 7 H 2.481587 0.000000 8 H 4.288908 5.092096 0.000000 9 C 3.539960 2.832578 3.849214 0.000000 10 H 4.141254 2.714238 4.491057 1.098769 0.000000 11 H 3.091198 2.652073 4.451543 1.098542 1.852675 12 C 3.966999 3.849015 2.832727 1.333785 2.135392 13 H 4.815725 4.490628 2.714641 2.135389 2.513599 14 H 3.948366 4.451562 2.651861 2.134286 3.121321 15 H 3.845335 3.758355 1.850809 2.948670 3.205041 16 H 3.120459 1.850811 3.758342 2.427207 2.233642 11 12 13 14 15 11 H 0.000000 12 C 2.134287 0.000000 13 H 3.121321 1.098768 0.000000 14 H 2.510438 1.098542 1.852677 0.000000 15 H 3.736160 2.427167 2.233540 2.946576 0.000000 16 H 2.946843 2.948390 3.204510 3.735952 2.101234 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1955576 3.4890375 2.2727608 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.4510828898 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.916882277614E-01 A.U. after 11 cycles Convg = 0.3957D-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 -0.000904315 0.000604622 0.000183874 2 6 -0.010968240 0.004394502 0.004412532 3 6 -0.010965224 -0.004408873 0.004414230 4 6 -0.000904978 -0.000605967 0.000184553 5 1 -0.000051840 -0.000146727 -0.000125742 6 1 -0.000052222 0.000146679 -0.000125691 7 1 -0.001779116 -0.000452211 0.000771066 8 1 -0.001779590 0.000449956 0.000770999 9 6 0.012722369 0.000349534 -0.004713073 10 1 0.000628792 -0.000036599 -0.000261401 11 1 0.000401644 -0.000011576 -0.000067060 12 6 0.012722473 -0.000332727 -0.004712890 13 1 0.000629200 0.000037449 -0.000261550 14 1 0.000401238 0.000012157 -0.000066850 15 1 -0.000050179 0.000348897 -0.000201587 16 1 -0.000050013 -0.000349115 -0.000201410 ------------------------------------------------------------------- Cartesian Forces: Max 0.012722473 RMS 0.003815154 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 1.99491 # 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 -1.229856 0.720817 -0.275231 2 6 0 -0.499706 1.467244 0.567274 3 6 0 -0.497803 -1.467739 0.567443 4 6 0 -1.228926 -0.722356 -0.275144 5 1 0 -1.794426 1.198093 -1.094513 6 1 0 -1.792893 -1.200460 -1.094359 7 1 0 -0.399268 -2.554130 0.447101 8 1 0 -0.402560 2.553745 0.446793 9 6 0 1.633836 -0.665384 -0.306681 10 1 0 2.026351 -1.256356 0.532173 11 1 0 1.305187 -1.254824 -1.173368 12 6 0 1.633059 0.667300 -0.306516 13 1 0 2.024855 1.258518 0.532499 14 1 0 1.303755 1.256571 -1.173069 15 1 0 -0.008645 1.056078 1.460100 16 1 0 -0.007249 -1.055826 1.460203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341673 0.000000 3 C 2.456783 2.934984 0.000000 4 C 1.443174 2.456783 1.341674 0.000000 5 H 1.103520 2.123742 3.398529 2.163165 0.000000 6 H 2.163166 3.398530 2.123743 1.103519 2.398554 7 H 3.454985 4.024423 1.097468 2.136671 4.289781 8 H 2.136670 1.097468 4.024421 3.454984 2.480062 9 C 3.181709 3.140685 2.439621 2.863502 3.980730 10 H 3.894097 3.714861 2.533235 3.396136 4.823771 11 H 3.337102 3.700964 2.515259 2.740813 3.953559 12 C 2.863586 2.439694 3.140504 3.181680 3.556731 13 H 3.396276 2.533413 3.714499 3.894000 4.151834 14 H 2.740862 2.515084 3.700927 3.337199 3.099728 15 H 2.148285 1.098788 2.721354 2.768210 3.120133 16 H 2.768205 2.721345 1.098789 2.148285 3.847172 6 7 8 9 10 6 H 0.000000 7 H 2.480062 0.000000 8 H 4.289782 5.107876 0.000000 9 C 3.556573 2.875598 3.882965 0.000000 10 H 4.151548 2.752287 4.519266 1.098632 0.000000 11 H 3.099564 2.686873 4.477334 1.098452 1.851742 12 C 3.980750 3.882770 2.875742 1.332684 2.135071 13 H 4.823737 4.518844 2.752690 2.135068 2.514874 14 H 3.953786 4.477352 2.686656 2.133892 3.121666 15 H 3.847176 3.769928 1.850666 2.963560 3.217081 16 H 3.120133 1.850668 3.769916 2.442843 2.244322 11 12 13 14 15 11 H 0.000000 12 C 2.133892 0.000000 13 H 3.121665 1.098631 0.000000 14 H 2.511396 1.098452 1.851743 0.000000 15 H 3.741868 2.442800 2.244225 2.948927 0.000000 16 H 2.949201 2.963286 3.216561 3.741662 2.111904 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1721817 3.4368376 2.2470234 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1507031953 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.897938366209E-01 A.U. after 11 cycles Convg = 0.3229D-08 -V/T = 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.32D-01 Max=3.70D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.64D-02 Max=3.01D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.77D-03 Max=3.11D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.87D-04 Max=4.83D-03 LinEq1: Iter= 4 NonCon= 51 RMS=6.72D-05 Max=3.84D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.17D-06 Max=3.54D-05 LinEq1: Iter= 6 NonCon= 51 RMS=7.21D-07 Max=3.56D-06 LinEq1: Iter= 7 NonCon= 9 RMS=8.26D-08 Max=3.82D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.43D-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 -0.000957140 0.000400483 0.000180877 2 6 -0.009267569 0.003583728 0.003630361 3 6 -0.009264880 -0.003595791 0.003631610 4 6 -0.000957743 -0.000401859 0.000181383 5 1 -0.000104062 -0.000118359 -0.000065789 6 1 -0.000104363 0.000118242 -0.000065751 7 1 -0.001606856 -0.000345427 0.000678912 8 1 -0.001607201 0.000343392 0.000678847 9 6 0.010937481 0.000226646 -0.003936697 10 1 0.000646290 -0.000023518 -0.000246919 11 1 0.000432454 -0.000004750 -0.000089275 12 6 0.010937947 -0.000212291 -0.003936730 13 1 0.000646653 0.000024371 -0.000247048 14 1 0.000432187 0.000005353 -0.000089118 15 1 -0.000081698 0.000331470 -0.000152410 16 1 -0.000081500 -0.000331692 -0.000152252 ------------------------------------------------------------------- Cartesian Forces: Max 0.010937947 RMS 0.003241841 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 = 2.24434 # 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 -1.231535 0.721428 -0.274910 2 6 0 -0.514183 1.472630 0.572784 3 6 0 -0.512276 -1.473144 0.572955 4 6 0 -1.230606 -0.722970 -0.274822 5 1 0 -1.796928 1.195984 -1.095481 6 1 0 -1.795400 -1.198354 -1.095326 7 1 0 -0.429473 -2.561622 0.459532 8 1 0 -0.432772 2.561199 0.459222 9 6 0 1.651064 -0.664936 -0.312742 10 1 0 2.038961 -1.256800 0.527482 11 1 0 1.313597 -1.255175 -1.175397 12 6 0 1.650288 0.666875 -0.312577 13 1 0 2.037472 1.258979 0.527806 14 1 0 1.312159 1.256934 -1.175096 15 1 0 -0.009751 1.061843 1.458090 16 1 0 -0.008352 -1.061594 1.458196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340703 0.000000 3 C 2.460154 2.945775 0.000000 4 C 1.444398 2.460154 1.340704 0.000000 5 H 1.103725 2.122517 3.399743 2.162541 0.000000 6 H 2.162542 3.399744 2.122517 1.103725 2.394338 7 H 3.458486 4.036730 1.097500 2.135821 4.290408 8 H 2.135820 1.097500 4.036728 3.458486 2.478273 9 C 3.198877 3.168855 2.473398 2.882504 3.995542 10 H 3.905555 3.737698 2.560797 3.408626 4.833653 11 H 3.345972 3.719924 2.537332 2.750862 3.961052 12 C 2.882586 2.473468 3.168679 3.198851 3.574380 13 H 3.408771 2.560978 3.737344 3.905466 4.164331 14 H 2.750905 2.537151 3.719889 3.346067 3.110704 15 H 2.147540 1.098619 2.731694 2.771106 3.119731 16 H 2.771102 2.731687 1.098619 2.147539 3.849277 6 7 8 9 10 6 H 0.000000 7 H 2.478274 0.000000 8 H 4.290409 5.122822 0.000000 9 C 3.574225 2.919325 3.917429 0.000000 10 H 4.164042 2.792909 4.548762 1.098519 0.000000 11 H 3.110547 2.723616 4.504053 1.098380 1.850933 12 C 3.995565 3.917237 2.919465 1.331812 2.134781 13 H 4.833626 4.548347 2.793311 2.134779 2.515779 14 H 3.961278 4.504072 2.723396 2.133564 3.121838 15 H 3.849281 3.781902 1.850608 2.979249 3.231000 16 H 3.119731 1.850610 3.781893 2.459110 2.257393 11 12 13 14 15 11 H 0.000000 12 C 2.133564 0.000000 13 H 3.121837 1.098518 0.000000 14 H 2.512110 1.098381 1.850934 0.000000 15 H 3.749010 2.459064 2.257302 2.952825 0.000000 16 H 2.953106 2.978981 3.230492 3.748807 2.123438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1504070 3.3844400 2.2212638 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8474135913 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.881762513085E-01 A.U. after 11 cycles Convg = 0.2706D-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 -0.001026157 0.000265631 0.000193328 2 6 -0.007762700 0.002868828 0.002940824 3 6 -0.007760400 -0.002878880 0.002941745 4 6 -0.001026640 -0.000267059 0.000193690 5 1 -0.000138592 -0.000094954 -0.000023333 6 1 -0.000138822 0.000094792 -0.000023306 7 1 -0.001396117 -0.000245615 0.000576145 8 1 -0.001396346 0.000243850 0.000576091 9 6 0.009361252 0.000151583 -0.003248413 10 1 0.000627066 -0.000013917 -0.000222602 11 1 0.000429438 -0.000000423 -0.000094596 12 6 0.009361959 -0.000139366 -0.003248567 13 1 0.000627388 0.000014732 -0.000222714 14 1 0.000429286 0.000001010 -0.000094487 15 1 -0.000095410 0.000299465 -0.000121969 16 1 -0.000095203 -0.000299676 -0.000121835 ------------------------------------------------------------------- Cartesian Forces: Max 0.009361959 RMS 0.002735930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.49378 # 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 -1.233689 0.721908 -0.274506 2 6 0 -0.528453 1.477646 0.578023 3 6 0 -0.526542 -1.478178 0.578195 4 6 0 -1.232761 -0.723453 -0.274417 5 1 0 -1.800520 1.193993 -1.095778 6 1 0 -1.798996 -1.196367 -1.095622 7 1 0 -0.459960 -2.568509 0.471739 8 1 0 -0.463266 2.568047 0.471428 9 6 0 1.668480 -0.664566 -0.318621 10 1 0 2.053131 -1.257088 0.522514 11 1 0 1.323256 -1.255433 -1.177698 12 6 0 1.667706 0.666527 -0.318456 13 1 0 2.051649 1.259284 0.522835 14 1 0 1.321815 1.257205 -1.177395 15 1 0 -0.011330 1.067815 1.456234 16 1 0 -0.009927 -1.067570 1.456343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339888 0.000000 3 C 2.463236 2.955824 0.000000 4 C 1.445361 2.463237 1.339889 0.000000 5 H 1.103924 2.121372 3.400839 2.161847 0.000000 6 H 2.161848 3.400840 2.121372 1.103924 2.390361 7 H 3.461558 4.048130 1.097537 2.134995 4.290761 8 H 2.134994 1.097537 4.048128 3.461557 2.476369 9 C 3.216650 3.196804 2.506863 2.902175 4.011505 10 H 3.918526 3.761173 2.589729 3.423003 4.845336 11 H 3.356128 3.739131 2.560181 2.762632 3.970437 12 C 2.902256 2.506931 3.196634 3.216627 3.593193 13 H 3.423152 2.589914 3.760829 3.918444 4.178920 14 H 2.762671 2.559996 3.739096 3.356223 3.124041 15 H 2.146922 1.098468 2.741984 2.774110 3.119276 16 H 2.774106 2.741977 1.098468 2.146921 3.851521 6 7 8 9 10 6 H 0.000000 7 H 2.476371 0.000000 8 H 4.290762 5.136557 0.000000 9 C 3.593040 2.963093 3.952001 0.000000 10 H 4.178628 2.835142 4.578921 1.098428 0.000000 11 H 3.123889 2.761280 4.531035 1.098324 1.850254 12 C 4.011532 3.951813 2.963231 1.331094 2.134497 13 H 4.845317 4.578514 2.835543 2.134494 2.516372 14 H 3.970664 4.531054 2.761057 2.133278 3.121887 15 H 3.851525 3.793857 1.850618 2.995499 3.246384 16 H 3.119276 1.850619 3.793849 2.475875 2.272479 11 12 13 14 15 11 H 0.000000 12 C 2.133278 0.000000 13 H 3.121886 1.098428 0.000000 14 H 2.512639 1.098325 1.850255 0.000000 15 H 3.757153 2.475827 2.272395 2.957896 0.000000 16 H 2.958181 2.995239 3.245887 3.756953 2.135386 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1304430 3.3317314 2.1954442 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5424284417 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.868072767044E-01 A.U. after 10 cycles Convg = 0.9886D-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=8.72D-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 -0.001114410 0.000176470 0.000215219 2 6 -0.006450188 0.002250475 0.002344894 3 6 -0.006448302 -0.002258794 0.002345580 4 6 -0.001114758 -0.000177976 0.000215466 5 1 -0.000158650 -0.000075752 0.000004670 6 1 -0.000158821 0.000075563 0.000004686 7 1 -0.001172407 -0.000161493 0.000472270 8 1 -0.001172543 0.000160013 0.000472230 9 6 0.008000681 0.000103275 -0.002652011 10 1 0.000588172 -0.000007375 -0.000194766 11 1 0.000407357 0.000002275 -0.000089669 12 6 0.008001519 -0.000092887 -0.002652212 13 1 0.000588454 0.000008129 -0.000194862 14 1 0.000407291 -0.000001725 -0.000089598 15 1 -0.000101797 0.000259677 -0.000101005 16 1 -0.000101597 -0.000259875 -0.000100891 ------------------------------------------------------------------- Cartesian Forces: Max 0.008001519 RMS 0.002299075 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 = 2.74321 # 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 -1.236485 0.722288 -0.273971 2 6 0 -0.542501 1.482242 0.582949 3 6 0 -0.540586 -1.482792 0.583122 4 6 0 -1.235557 -0.723836 -0.273882 5 1 0 -1.805200 1.192124 -1.095486 6 1 0 -1.803681 -1.194504 -1.095330 7 1 0 -0.489965 -2.574652 0.483396 8 1 0 -0.493277 2.574153 0.483083 9 6 0 1.686193 -0.664251 -0.324299 10 1 0 2.068741 -1.257247 0.517367 11 1 0 1.334007 -1.255618 -1.180145 12 6 0 1.685421 0.666235 -0.324134 13 1 0 2.067266 1.259463 0.517686 14 1 0 1.332565 1.257406 -1.179840 15 1 0 -0.013388 1.073776 1.454462 16 1 0 -0.011981 -1.073535 1.454574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339199 0.000000 3 C 2.466022 2.965034 0.000000 4 C 1.446124 2.466022 1.339200 0.000000 5 H 1.104115 2.120312 3.401787 2.161118 0.000000 6 H 2.161118 3.401788 2.120312 1.104115 2.386628 7 H 3.464204 4.058455 1.097573 2.134221 4.290841 8 H 2.134220 1.097573 4.058454 3.464204 2.474475 9 C 3.235285 3.224532 2.540072 2.922793 4.028732 10 H 3.933102 3.785193 2.619882 3.439330 4.858820 11 H 3.367594 3.758412 2.583567 2.776106 3.981611 12 C 2.922874 2.540138 3.224366 3.235265 3.613306 13 H 3.439484 2.620072 3.784857 3.933027 4.195576 14 H 2.776142 2.583379 3.758379 3.367689 3.139577 15 H 2.146390 1.098336 2.751947 2.777099 3.118787 16 H 2.777095 2.751941 1.098336 2.146390 3.853784 6 7 8 9 10 6 H 0.000000 7 H 2.474477 0.000000 8 H 4.290842 5.148806 0.000000 9 C 3.613153 3.006271 3.986128 0.000000 10 H 4.195281 2.878139 4.609201 1.098357 0.000000 11 H 3.139429 2.798944 4.557679 1.098282 1.849698 12 C 4.028762 3.985945 3.006406 1.330486 2.134208 13 H 4.858808 4.608801 2.878539 2.134205 2.516711 14 H 3.981839 4.557700 2.798721 2.133019 3.121850 15 H 3.853788 3.805407 1.850676 3.012192 3.262986 16 H 3.118787 1.850677 3.805400 2.493129 2.289434 11 12 13 14 15 11 H 0.000000 12 C 2.133018 0.000000 13 H 3.121848 1.098357 0.000000 14 H 2.513024 1.098282 1.849699 0.000000 15 H 3.765993 2.493080 2.289357 2.963927 0.000000 16 H 2.964216 3.011939 3.262501 3.765797 2.147311 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1125017 3.2785523 2.1695052 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2363079674 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.856561248088E-01 A.U. after 10 cycles Convg = 0.8038D-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=8.39D-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 -0.001215181 0.000116426 0.000240810 2 6 -0.005317845 0.001723547 0.001836506 3 6 -0.005316361 -0.001730382 0.001837023 4 6 -0.001215408 -0.000118031 0.000240973 5 1 -0.000168502 -0.000059761 0.000022129 6 1 -0.000168620 0.000059558 0.000022134 7 1 -0.000955095 -0.000097081 0.000374222 8 1 -0.000955163 0.000095877 0.000374195 9 6 0.006843486 0.000070657 -0.002143094 10 1 0.000540581 -0.000003258 -0.000167067 11 1 0.000376213 0.000003881 -0.000079225 12 6 0.006844366 -0.000061813 -0.002143295 13 1 0.000540826 0.000003941 -0.000167146 14 1 0.000376212 -0.000003376 -0.000079182 15 1 -0.000104841 0.000216699 -0.000084539 16 1 -0.000104668 -0.000216885 -0.000084443 ------------------------------------------------------------------- Cartesian Forces: Max 0.006844366 RMS 0.001928306 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 2.99263 # 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 -1.240113 0.722590 -0.273261 2 6 0 -0.556271 1.486357 0.587501 3 6 0 -0.554352 -1.486925 0.587676 4 6 0 -1.239186 -0.724143 -0.273171 5 1 0 -1.811005 1.190395 -1.094665 6 1 0 -1.809489 -1.192782 -1.094508 7 1 0 -0.518773 -2.579961 0.494197 8 1 0 -0.522091 2.579425 0.493883 9 6 0 1.704299 -0.663978 -0.329744 10 1 0 2.085722 -1.257307 0.512126 11 1 0 1.345750 -1.255747 -1.182625 12 6 0 1.703530 0.665985 -0.329580 13 1 0 2.084256 1.259545 0.512442 14 1 0 1.344308 1.257550 -1.182319 15 1 0 -0.015964 1.079500 1.452732 16 1 0 -0.014552 -1.079264 1.452846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338615 0.000000 3 C 2.468489 2.973283 0.000000 4 C 1.446733 2.468489 1.338616 0.000000 5 H 1.104293 2.119347 3.402571 2.160390 0.000000 6 H 2.160390 3.402572 2.119347 1.104293 2.383177 7 H 3.466434 4.067561 1.097602 2.133520 4.290679 8 H 2.133519 1.097602 4.067560 3.466434 2.472689 9 C 3.255045 3.251992 2.573015 2.944643 4.047365 10 H 3.949431 3.809660 2.651118 3.457741 4.874167 11 H 3.380451 3.777587 2.607258 2.791344 3.994553 12 C 2.944725 2.573081 3.251832 3.255029 3.634875 13 H 3.457901 2.651313 3.809332 3.949363 4.214336 14 H 2.791380 2.607071 3.777558 3.380547 3.157245 15 H 2.145921 1.098221 2.761290 2.779953 3.118285 16 H 2.779950 2.761285 1.098222 2.145920 3.855957 6 7 8 9 10 6 H 0.000000 7 H 2.472690 0.000000 8 H 4.290680 5.159387 0.000000 9 C 3.634722 3.048265 4.019308 0.000000 10 H 4.214037 2.921152 4.639132 1.098302 0.000000 11 H 3.157098 2.835793 4.583455 1.098250 1.849254 12 C 4.047398 4.019130 3.048398 1.329963 2.133915 13 H 4.874161 4.638739 2.921553 2.133913 2.516853 14 H 3.994781 4.583478 2.835570 2.132780 3.121754 15 H 3.855960 3.816183 1.850765 3.029230 3.280624 16 H 3.118284 1.850766 3.816178 2.510883 2.308204 11 12 13 14 15 11 H 0.000000 12 C 2.132779 0.000000 13 H 3.121752 1.098302 0.000000 14 H 2.513298 1.098250 1.849254 0.000000 15 H 3.775281 2.510834 2.308135 2.970781 0.000000 16 H 2.971073 3.028984 3.280150 3.775089 2.158764 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0968162 3.2247796 2.1433989 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9294958762 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.846913074171E-01 A.U. after 10 cycles Convg = 0.7090D-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=8.08D-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 -0.001316531 0.000074845 0.000264624 2 6 -0.004352271 0.001283099 0.001408249 3 6 -0.004351163 -0.001288676 0.001408647 4 6 -0.001316652 -0.000076554 0.000264719 5 1 -0.000172524 -0.000046237 0.000032934 6 1 -0.000172599 0.000046026 0.000032930 7 1 -0.000757691 -0.000052587 0.000286962 8 1 -0.000757717 0.000051633 0.000286946 9 6 0.005869740 0.000047901 -0.001714146 10 1 0.000490785 -0.000000859 -0.000141362 11 1 0.000342102 0.000004719 -0.000066316 12 6 0.005870608 -0.000040349 -0.001714319 13 1 0.000490994 0.000001471 -0.000141425 14 1 0.000342144 -0.000004259 -0.000066293 15 1 -0.000104682 0.000173818 -0.000071117 16 1 -0.000104542 -0.000173991 -0.000071033 ------------------------------------------------------------------- Cartesian Forces: Max 0.005870608 RMS 0.001618953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 3.24203 # 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 -1.244757 0.722830 -0.272335 2 6 0 -0.569670 1.489930 0.591601 3 6 0 -0.567748 -1.490515 0.591777 4 6 0 -1.243831 -0.724389 -0.272245 5 1 0 -1.818027 1.188839 -1.093320 6 1 0 -1.816514 -1.191234 -1.093164 7 1 0 -0.545765 -2.584393 0.503888 8 1 0 -0.549087 2.583824 0.503573 9 6 0 1.722855 -0.663738 -0.334907 10 1 0 2.104013 -1.257293 0.506870 11 1 0 1.358404 -1.255833 -1.185028 12 6 0 1.722089 0.665769 -0.334744 13 1 0 2.102555 1.259553 0.507184 14 1 0 1.356964 1.257653 -1.184722 15 1 0 -0.019045 1.084758 1.450977 16 1 0 -0.017630 -1.084528 1.451093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338122 0.000000 3 C 2.470612 2.980445 0.000000 4 C 1.447219 2.470613 1.338122 0.000000 5 H 1.104454 2.118492 3.403187 2.159700 0.000000 6 H 2.159701 3.403188 2.118492 1.104454 2.380073 7 H 3.468261 4.075337 1.097624 2.132907 4.290338 8 H 2.132907 1.097624 4.075336 3.468261 2.471085 9 C 3.276158 3.279081 2.605603 2.967967 4.067564 10 H 3.967658 3.834448 2.683265 3.478371 4.891479 11 H 3.394785 3.796458 2.631003 2.808422 4.009308 12 C 2.968051 2.605670 3.278926 3.276145 3.658068 13 H 3.478538 2.683466 3.834130 3.967598 4.235278 14 H 2.808459 2.630816 3.796432 3.394884 3.177052 15 H 2.145499 1.098125 2.769717 2.782554 3.117790 16 H 2.782551 2.769712 1.098126 2.145498 3.857935 6 7 8 9 10 6 H 0.000000 7 H 2.471087 0.000000 8 H 4.290338 5.168218 0.000000 9 C 3.657914 3.088548 4.051103 0.000000 10 H 4.234974 2.963533 4.668311 1.098261 0.000000 11 H 3.176904 2.871127 4.607913 1.098228 1.848906 12 C 4.067600 4.050928 3.088681 1.329508 2.133623 13 H 4.891479 4.667926 2.963936 2.133621 2.516846 14 H 4.009538 4.607939 2.870906 2.132559 3.121621 15 H 3.857938 3.825844 1.850869 3.046447 3.299078 16 H 3.117790 1.850870 3.825839 2.529061 2.328686 11 12 13 14 15 11 H 0.000000 12 C 2.132558 0.000000 13 H 3.121619 1.098260 0.000000 14 H 2.513487 1.098229 1.848906 0.000000 15 H 3.784739 2.529011 2.328623 2.978288 0.000000 16 H 2.978582 3.046207 3.298616 3.784553 2.169286 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836230 3.1704075 2.1171173 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6227559705 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.838819570181E-01 A.U. after 10 cycles Convg = 0.5991D-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=7.79D-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 -0.001405655 0.000045387 0.000282725 2 6 -0.003540915 0.000925243 0.001052848 3 6 -0.003540134 -0.000929766 0.001053159 4 6 -0.001405698 -0.000047192 0.000282771 5 1 -0.000174199 -0.000034841 0.000040288 6 1 -0.000174239 0.000034626 0.000040275 7 1 -0.000588545 -0.000025294 0.000213612 8 1 -0.000588548 0.000024552 0.000213604 9 6 0.005057723 0.000031765 -0.001357011 10 1 0.000442544 0.000000457 -0.000118536 11 1 0.000308426 0.000005015 -0.000052814 12 6 0.005058545 -0.000025286 -0.001357144 13 1 0.000442721 0.000000087 -0.000118584 14 1 0.000308493 -0.000004598 -0.000052803 15 1 -0.000100312 0.000133777 -0.000061232 16 1 -0.000100209 -0.000133933 -0.000061157 ------------------------------------------------------------------- Cartesian Forces: Max 0.005058545 RMS 0.001365575 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 = 3.49140 # 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 -1.250562 0.723020 -0.271164 2 6 0 -0.582575 1.492912 0.595162 3 6 0 -0.580651 -1.493514 0.595339 4 6 0 -1.249636 -0.724586 -0.271074 5 1 0 -1.826413 1.187490 -1.091403 6 1 0 -1.824900 -1.189896 -1.091248 7 1 0 -0.570479 -2.587960 0.512300 8 1 0 -0.573805 2.587360 0.511984 9 6 0 1.741864 -0.663527 -0.339725 10 1 0 2.123522 -1.257224 0.501685 11 1 0 1.371870 -1.255888 -1.187244 12 6 0 1.741101 0.665583 -0.339562 13 1 0 2.122072 1.259508 0.501997 14 1 0 1.370432 1.257727 -1.186938 15 1 0 -0.022505 1.089347 1.449074 16 1 0 -0.021088 -1.089122 1.449194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337708 0.000000 3 C 2.472374 2.986427 0.000000 4 C 1.447606 2.472374 1.337708 0.000000 5 H 1.104594 2.117762 3.403646 2.159084 0.000000 6 H 2.159085 3.403646 2.117762 1.104594 2.377386 7 H 3.469714 4.081732 1.097639 2.132391 4.289901 8 H 2.132390 1.097639 4.081731 3.469714 2.469719 9 C 3.298761 3.305641 2.637669 2.992910 4.089484 10 H 3.987870 3.859398 2.716092 3.501293 4.910859 11 H 3.410634 3.814804 2.654507 2.827355 4.025952 12 C 2.992996 2.637736 3.305491 3.298752 3.683043 13 H 3.501466 2.716298 3.859088 3.987817 4.258479 14 H 2.827396 2.654323 3.814782 3.410737 3.199043 15 H 2.145120 1.098048 2.776970 2.784800 3.117329 16 H 2.784797 2.776966 1.098049 2.145119 3.859636 6 7 8 9 10 6 H 0.000000 7 H 2.469721 0.000000 8 H 4.289901 5.175321 0.000000 9 C 3.682887 3.126710 4.081176 0.000000 10 H 4.258170 3.004765 4.696435 1.098230 0.000000 11 H 3.198892 2.904408 4.630721 1.098214 1.848639 12 C 4.089522 4.081006 3.126843 1.329110 2.133338 13 H 4.910866 4.696057 3.005170 2.133336 2.516733 14 H 4.026184 4.630751 2.904190 2.132357 3.121469 15 H 3.859639 3.834111 1.850976 3.063555 3.318038 16 H 3.117328 1.850977 3.834107 2.547422 2.350613 11 12 13 14 15 11 H 0.000000 12 C 2.132356 0.000000 13 H 3.121467 1.098230 0.000000 14 H 2.513615 1.098214 1.848639 0.000000 15 H 3.794019 2.547372 2.350558 2.986166 0.000000 16 H 2.986460 3.063323 3.317587 3.793839 2.178469 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0731126 3.1156030 2.0907089 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3173976111 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.831990174012E-01 A.U. after 10 cycles Convg = 0.5168D-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=3.32D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.51D-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 -0.001472514 0.000024577 0.000293867 2 6 -0.002871528 0.000645596 0.000762857 3 6 -0.002871016 -0.000649253 0.000763106 4 6 -0.001472497 -0.000026453 0.000293873 5 1 -0.000175503 -0.000025553 0.000046336 6 1 -0.000175516 0.000025335 0.000046316 7 1 -0.000451232 -0.000010656 0.000155238 8 1 -0.000451227 0.000010086 0.000155234 9 6 0.004386431 0.000020297 -0.001063797 10 1 0.000398061 0.000001167 -0.000098986 11 1 0.000276881 0.000004965 -0.000039811 12 6 0.004387179 -0.000014700 -0.001063883 13 1 0.000398212 -0.000000685 -0.000099023 14 1 0.000276961 -0.000004587 -0.000039807 15 1 -0.000091379 0.000098964 -0.000055794 16 1 -0.000091311 -0.000099099 -0.000055725 ------------------------------------------------------------------- Cartesian Forces: Max 0.004387179 RMS 0.001162006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 3.74074 # 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 -1.257597 0.723169 -0.269735 2 6 0 -0.594860 1.495298 0.598101 3 6 0 -0.592934 -1.495915 0.598280 4 6 0 -1.256670 -0.724745 -0.269645 5 1 0 -1.836323 1.186372 -1.088824 6 1 0 -1.834810 -1.188790 -1.088670 7 1 0 -0.592685 -2.590724 0.519368 8 1 0 -0.596013 2.590097 0.519052 9 6 0 1.761263 -0.663341 -0.344132 10 1 0 2.144113 -1.257118 0.496653 11 1 0 1.386002 -1.255922 -1.189167 12 6 0 1.760503 0.665421 -0.343970 13 1 0 2.142672 1.259427 0.496963 14 1 0 1.384568 1.257781 -1.188860 15 1 0 -0.026096 1.093134 1.446838 16 1 0 -0.024678 -1.092916 1.446960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337364 0.000000 3 C 2.473775 2.991214 0.000000 4 C 1.447914 2.473775 1.337364 0.000000 5 H 1.104711 2.117163 3.403968 2.158568 0.000000 6 H 2.158569 3.403969 2.117164 1.104711 2.375162 7 H 3.470833 4.086781 1.097649 2.131971 4.289449 8 H 2.131970 1.097649 4.086781 3.470833 2.468618 9 C 3.322869 3.331492 2.669000 3.019476 4.113226 10 H 4.010053 3.884335 2.749324 3.526466 4.932368 11 H 3.427940 3.832408 2.677452 2.848049 4.044533 12 C 3.019565 2.669069 3.331348 3.322863 3.709900 13 H 3.526645 2.749535 3.884034 4.010006 4.283977 14 H 2.848094 2.677271 3.832392 3.428046 3.223235 15 H 2.144782 1.097990 2.782901 2.786631 3.116921 16 H 2.786628 2.782898 1.097990 2.144782 3.861012 6 7 8 9 10 6 H 0.000000 7 H 2.468620 0.000000 8 H 4.289449 5.180822 0.000000 9 C 3.709740 3.162516 4.109342 0.000000 10 H 4.283661 3.044517 4.723331 1.098210 0.000000 11 H 3.223079 2.935301 4.651694 1.098206 1.848438 12 C 4.113266 4.109176 3.162650 1.328763 2.133063 13 H 4.932379 4.722959 3.044924 2.133062 2.516545 14 H 4.044767 4.651727 2.935087 2.132176 3.121310 15 H 3.861014 3.840838 1.851077 3.080167 3.337116 16 H 3.116920 1.851078 3.840835 2.565566 2.373542 11 12 13 14 15 11 H 0.000000 12 C 2.132175 0.000000 13 H 3.121308 1.098209 0.000000 14 H 2.513703 1.098206 1.848439 0.000000 15 H 3.802711 2.565515 2.373493 2.993992 0.000000 16 H 2.994287 3.079943 3.336677 3.802538 2.186051 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0653639 3.0607074 2.0642750 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0151895499 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.826164073284E-01 A.U. after 10 cycles Convg = 0.5269D-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=7.26D-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 -0.001512090 0.000010575 0.000299405 2 6 -0.002330589 0.000437220 0.000530042 3 6 -0.002330282 -0.000440179 0.000530248 4 6 -0.001512033 -0.000012490 0.000299383 5 1 -0.000176925 -0.000018436 0.000052182 6 1 -0.000176919 0.000018215 0.000052156 7 1 -0.000345021 -0.000003800 0.000110884 8 1 -0.000345016 0.000003363 0.000110884 9 6 0.003836063 0.000012170 -0.000826810 10 1 0.000358583 0.000001584 -0.000082836 11 1 0.000248156 0.000004748 -0.000027875 12 6 0.003836730 -0.000007294 -0.000826854 13 1 0.000358709 -0.000001157 -0.000082862 14 1 0.000248240 -0.000004407 -0.000027875 15 1 -0.000078824 0.000071031 -0.000055069 16 1 -0.000078783 -0.000071142 -0.000055005 ------------------------------------------------------------------- Cartesian Forces: Max 0.003836730 RMS 0.001001252 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 = 3.99008 # 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 -1.265840 0.723287 -0.268046 2 6 0 -0.606425 1.497128 0.600357 3 6 0 -0.604498 -1.497760 0.600537 4 6 0 -1.264912 -0.724873 -0.267957 5 1 0 -1.847877 1.185483 -1.085483 6 1 0 -1.846363 -1.187916 -1.085331 7 1 0 -0.612394 -2.592795 0.525124 8 1 0 -0.615725 2.592143 0.524808 9 6 0 1.780945 -0.663177 -0.348074 10 1 0 2.165624 -1.256988 0.491835 11 1 0 1.400609 -1.255944 -1.190701 12 6 0 1.780189 0.665282 -0.347912 13 1 0 2.164190 1.259323 0.492144 14 1 0 1.399180 1.257823 -1.190394 15 1 0 -0.029494 1.096100 1.444052 16 1 0 -0.028076 -1.095887 1.444178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337080 0.000000 3 C 2.474846 2.994889 0.000000 4 C 1.448160 2.474846 1.337080 0.000000 5 H 1.104806 2.116692 3.404182 2.158161 0.000000 6 H 2.158161 3.404182 2.116692 1.104806 2.373400 7 H 3.471673 4.090620 1.097657 2.131641 4.289040 8 H 2.131640 1.097658 4.090620 3.471673 2.467778 9 C 3.348370 3.356482 2.699394 3.047535 4.138800 10 H 4.034086 3.909116 2.782690 3.553732 4.955985 11 H 3.446534 3.849088 2.699530 2.870278 4.065009 12 C 3.047628 2.699464 3.356342 3.348367 3.738647 13 H 3.553918 2.782907 3.908822 4.034046 4.311734 14 H 2.870328 2.699353 3.849077 3.446645 3.249556 15 H 2.144486 1.097950 2.787518 2.788041 3.116578 16 H 2.788040 2.787516 1.097950 2.144486 3.862061 6 7 8 9 10 6 H 0.000000 7 H 2.467779 0.000000 8 H 4.289040 5.184939 0.000000 9 C 3.738484 3.195930 4.135584 0.000000 10 H 4.311411 3.082673 4.748978 1.098197 0.000000 11 H 3.249394 2.963681 4.670797 1.098203 1.848291 12 C 4.138842 4.135421 3.196065 1.328459 2.132804 13 H 4.956001 4.748612 3.083084 2.132803 2.516310 14 H 4.065246 4.670834 2.963472 2.132016 3.121154 15 H 3.862062 3.846057 1.851168 3.095878 3.355933 16 H 3.116577 1.851168 3.846055 2.583013 2.396921 11 12 13 14 15 11 H 0.000000 12 C 2.132014 0.000000 13 H 3.121153 1.098196 0.000000 14 H 2.513768 1.098203 1.848291 0.000000 15 H 3.810411 2.582962 2.396878 3.001262 0.000000 16 H 3.001557 3.095661 3.355504 3.810246 2.191987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0602980 3.0061708 2.0379444 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7180001324 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.821119518777E-01 A.U. after 10 cycles Convg = 0.4247D-08 -V/T = 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.29D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.31D-02 Max=2.96D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.10D-03 Max=2.81D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.27D-04 Max=3.43D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.63D-05 Max=3.01D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.57D-06 Max=2.97D-05 LinEq1: Iter= 6 NonCon= 49 RMS=5.49D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.57D-08 Max=3.43D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.04D-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 -0.001524781 0.000002230 0.000301975 2 6 -0.001902089 0.000289667 0.000345367 3 6 -0.001901928 -0.000292076 0.000345542 4 6 -0.001524696 -0.000004151 0.000301934 5 1 -0.000178019 -0.000013432 0.000058193 6 1 -0.000178001 0.000013209 0.000058162 7 1 -0.000265950 -0.000000898 0.000078184 8 1 -0.000265948 0.000000560 0.000078185 9 6 0.003387771 0.000006400 -0.000638223 10 1 0.000324626 0.000001896 -0.000069991 11 1 0.000222407 0.000004518 -0.000017206 12 6 0.003388358 -0.000002109 -0.000638232 13 1 0.000324732 -0.000001515 -0.000070008 14 1 0.000222489 -0.000004209 -0.000017205 15 1 -0.000064496 0.000050446 -0.000058369 16 1 -0.000064477 -0.000050534 -0.000058308 ------------------------------------------------------------------- Cartesian Forces: Max 0.003388358 RMS 0.000875744 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 4.23941 # 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 -1.275190 0.723380 -0.266105 2 6 0 -0.617217 1.498489 0.601902 3 6 0 -0.615289 -1.499134 0.602082 4 6 0 -1.274262 -0.724977 -0.266016 5 1 0 -1.861110 1.184798 -1.081307 6 1 0 -1.859594 -1.187247 -1.081157 7 1 0 -0.629815 -2.594310 0.529655 8 1 0 -0.633148 2.593636 0.529339 9 6 0 1.800784 -0.663032 -0.351521 10 1 0 2.187892 -1.256844 0.487261 11 1 0 1.415468 -1.255960 -1.191770 12 6 0 1.800031 0.665162 -0.351359 13 1 0 2.186466 1.259205 0.487570 14 1 0 1.414044 1.257860 -1.191463 15 1 0 -0.032388 1.098331 1.440524 16 1 0 -0.030971 -1.098122 1.440652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336847 0.000000 3 C 2.475639 2.997624 0.000000 4 C 1.448357 2.475639 1.336847 0.000000 5 H 1.104881 2.116332 3.404315 2.157853 0.000000 6 H 2.157853 3.404315 2.116333 1.104881 2.372046 7 H 3.472292 4.093456 1.097664 2.131387 4.288700 8 H 2.131387 1.097664 4.093456 3.472292 2.467163 9 C 3.375063 3.380520 2.728705 3.076858 4.166116 10 H 4.059777 3.933654 2.815975 3.582851 4.981610 11 H 3.466163 3.864719 2.720481 2.893720 4.087232 12 C 3.076954 2.728778 3.380385 3.375063 3.769191 13 H 3.583044 2.816197 3.933368 4.059743 4.341633 14 H 2.893776 2.720309 3.864714 3.466278 3.277820 15 H 2.144232 1.097925 2.790983 2.789083 3.116301 16 H 2.789081 2.790981 1.097925 2.144231 3.862824 6 7 8 9 10 6 H 0.000000 7 H 2.467164 0.000000 8 H 4.288700 5.187948 0.000000 9 C 3.769023 3.227091 4.160027 0.000000 10 H 4.341304 3.119309 4.773493 1.098189 0.000000 11 H 3.277650 2.989594 4.688116 1.098204 1.848185 12 C 4.166159 4.159868 3.227228 1.328194 2.132563 13 H 4.981630 4.773132 3.119724 2.132562 2.516049 14 H 4.087471 4.688157 2.989390 2.131876 3.121007 15 H 3.862826 3.849961 1.851245 3.110360 3.374196 16 H 3.116301 1.851246 3.849960 2.599329 2.420227 11 12 13 14 15 11 H 0.000000 12 C 2.131875 0.000000 13 H 3.121006 1.098189 0.000000 14 H 2.513820 1.098204 1.848185 0.000000 15 H 3.816798 2.599277 2.420189 3.007485 0.000000 16 H 3.007781 3.110152 3.373779 3.816641 2.196454 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0576856 2.9524508 2.0118421 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4273855888 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.816677965961E-01 A.U. after 10 cycles Convg = 0.3505D-08 -V/T = 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.28D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.28D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.05D-03 Max=2.73D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.18D-04 Max=3.35D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.51D-05 Max=2.93D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.47D-06 Max=2.92D-05 LinEq1: Iter= 6 NonCon= 49 RMS=5.37D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.53D-08 Max=3.47D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.84D-09 Max=3.77D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001514965 -0.000001514 0.000303859 2 6 -0.001567816 0.000189935 0.000199758 3 6 -0.001567750 -0.000191917 0.000199912 4 6 -0.001514862 -0.000000386 0.000303804 5 1 -0.000178113 -0.000010294 0.000064353 6 1 -0.000178088 0.000010071 0.000064318 7 1 -0.000208467 0.000000307 0.000054309 8 1 -0.000208467 -0.000000574 0.000054311 9 6 0.003023619 0.000002230 -0.000490017 10 1 0.000296123 0.000002210 -0.000060185 11 1 0.000199526 0.000004386 -0.000007760 12 6 0.003024131 0.000001587 -0.000489994 13 1 0.000296212 -0.000001867 -0.000060196 14 1 0.000199602 -0.000004107 -0.000007758 15 1 -0.000050345 0.000036500 -0.000064386 16 1 -0.000050341 -0.000036567 -0.000064326 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024131 RMS 0.000778009 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 = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 4.48876 # 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 -1.285501 0.723453 -0.263922 2 6 0 -0.627236 1.499488 0.602738 3 6 0 -0.625308 -1.500147 0.602920 4 6 0 -1.284572 -0.725063 -0.263833 5 1 0 -1.875958 1.184274 -1.076263 6 1 0 -1.874440 -1.186741 -1.076116 7 1 0 -0.645261 -2.595411 0.533075 8 1 0 -0.648595 2.594718 0.532758 9 6 0 1.820663 -0.662904 -0.354471 10 1 0 2.210784 -1.256694 0.482925 11 1 0 1.430355 -1.255972 -1.192319 12 6 0 1.819914 0.665059 -0.354309 13 1 0 2.209366 1.259082 0.483234 14 1 0 1.428936 1.257892 -1.192011 15 1 0 -0.034545 1.099981 1.436119 16 1 0 -0.033130 -1.099776 1.436251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336654 0.000000 3 C 2.476220 2.999636 0.000000 4 C 1.448516 2.476220 1.336655 0.000000 5 H 1.104941 2.116061 3.404394 2.157625 0.000000 6 H 2.157625 3.404394 2.116061 1.104941 2.371015 7 H 3.472746 4.095532 1.097670 2.131193 4.288427 8 H 2.131193 1.097671 4.095532 3.472746 2.466723 9 C 3.402710 3.403586 2.756872 3.107179 4.195003 10 H 4.086902 3.957936 2.849050 3.613557 5.009078 11 H 3.486533 3.879236 2.740119 2.918009 4.110958 12 C 3.107278 2.756946 3.403456 3.402713 3.801351 13 H 3.613756 2.849278 3.957656 4.086874 4.373500 14 H 2.918071 2.739952 3.879236 3.486653 3.307740 15 H 2.144016 1.097912 2.793544 2.789837 3.116083 16 H 2.789836 2.793543 1.097912 2.144016 3.863370 6 7 8 9 10 6 H 0.000000 7 H 2.466724 0.000000 8 H 4.288426 5.190130 0.000000 9 C 3.801178 3.256240 4.182883 0.000000 10 H 4.373163 3.154627 4.797073 1.098187 0.000000 11 H 3.307562 3.013181 4.703800 1.098207 1.848111 12 C 4.195047 4.182726 3.256380 1.327963 2.132340 13 H 5.009101 4.796717 3.155046 2.132339 2.515777 14 H 4.111199 4.703845 3.012983 2.131755 3.120872 15 H 3.863371 3.852842 1.851312 3.123424 3.391755 16 H 3.116083 1.851312 3.852841 2.614209 2.443073 11 12 13 14 15 11 H 0.000000 12 C 2.131754 0.000000 13 H 3.120871 1.098187 0.000000 14 H 2.513865 1.098207 1.848111 0.000000 15 H 3.821667 2.614156 2.443039 3.012272 0.000000 16 H 3.012568 3.123223 3.391348 3.821518 2.199758 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0572049 2.8999265 1.9860684 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1443643729 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.812702190688E-01 A.U. after 10 cycles Convg = 0.3094D-08 -V/T = 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.28D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.25D-02 Max=2.93D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.01D-03 Max=2.61D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.10D-04 Max=3.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.40D-05 Max=2.86D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.38D-06 Max=2.87D-05 LinEq1: Iter= 6 NonCon= 47 RMS=5.27D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.49D-08 Max=3.49D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.78D-09 Max=3.75D-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 -0.001488703 -0.000001806 0.000306145 2 6 -0.001309040 0.000124708 0.000085046 3 6 -0.001309036 -0.000126362 0.000085186 4 6 -0.001488590 -0.000000052 0.000306081 5 1 -0.000176783 -0.000008634 0.000070498 6 1 -0.000176757 0.000008411 0.000070459 7 1 -0.000166987 0.000000843 0.000036756 8 1 -0.000166987 -0.000001058 0.000036758 9 6 0.002727075 -0.000000914 -0.000374344 10 1 0.000272578 0.000002591 -0.000053060 11 1 0.000179271 0.000004419 0.000000649 12 6 0.002727515 0.000004347 -0.000374297 13 1 0.000272653 -0.000002278 -0.000053065 14 1 0.000179340 -0.000004167 0.000000652 15 1 -0.000037773 0.000027762 -0.000071762 16 1 -0.000037773 -0.000027811 -0.000071702 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727515 RMS 0.000701392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 4.73813 # 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 -1.296609 0.723510 -0.261511 2 6 0 -0.636520 1.500233 0.602897 3 6 0 -0.634592 -1.500903 0.603080 4 6 0 -1.295679 -0.725134 -0.261422 5 1 0 -1.892287 1.183866 -1.070363 6 1 0 -1.890765 -1.186353 -1.070218 7 1 0 -0.659060 -2.596223 0.535499 8 1 0 -0.662396 2.595512 0.535182 9 6 0 1.840489 -0.662790 -0.356946 10 1 0 2.234210 -1.256545 0.478791 11 1 0 1.445063 -1.255982 -1.192311 12 6 0 1.839743 0.664970 -0.356784 13 1 0 2.232799 1.258961 0.479099 14 1 0 1.443649 1.257923 -1.192002 15 1 0 -0.035840 1.101220 1.430773 16 1 0 -0.034428 -1.101017 1.430909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336494 0.000000 3 C 2.476650 3.001136 0.000000 4 C 1.448645 2.476650 1.336494 0.000000 5 H 1.104989 2.115854 3.404437 2.157454 0.000000 6 H 2.157454 3.404437 2.115854 1.104989 2.370219 7 H 3.473085 4.097072 1.097676 2.131042 4.288206 8 H 2.131041 1.097676 4.097072 3.473085 2.466405 9 C 3.431081 3.425717 2.783902 3.138242 4.225248 10 H 4.115258 3.981999 2.881872 3.645604 5.038200 11 H 3.507355 3.892618 2.758329 2.942791 4.135895 12 C 3.138345 2.783977 3.425592 3.431087 3.834905 13 H 3.645810 2.882105 3.981726 4.115235 4.407131 14 H 2.942860 2.758166 3.892624 3.507479 3.338975 15 H 2.143835 1.097910 2.795464 2.790392 3.115912 16 H 2.790391 2.795463 1.097910 2.143834 3.863766 6 7 8 9 10 6 H 0.000000 7 H 2.466405 0.000000 8 H 4.288206 5.191736 0.000000 9 C 3.834727 3.283651 4.204386 0.000000 10 H 4.406788 3.188881 4.819943 1.098188 0.000000 11 H 3.338788 3.034618 4.718010 1.098214 1.848063 12 C 4.225291 4.204232 3.283793 1.327760 2.132137 13 H 5.038226 4.819592 3.189305 2.132136 2.515506 14 H 4.136138 4.718059 3.034425 2.131651 3.120751 15 H 3.863767 3.854997 1.851369 3.135009 3.408586 16 H 3.115912 1.851369 3.854996 2.627505 2.465246 11 12 13 14 15 11 H 0.000000 12 C 2.131651 0.000000 13 H 3.120749 1.098188 0.000000 14 H 2.513905 1.098214 1.848063 0.000000 15 H 3.824924 2.627449 2.465216 3.015360 0.000000 16 H 3.015657 3.134816 3.408189 3.824783 2.202237 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0585165 2.8488589 1.9606944 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8694346611 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.809090150619E-01 A.U. after 10 cycles Convg = 0.3036D-08 -V/T = 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.28D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.23D-02 Max=2.91D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.97D-03 Max=2.50D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.03D-04 Max=3.21D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.31D-05 Max=2.80D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.31D-06 Max=2.83D-05 LinEq1: Iter= 6 NonCon= 47 RMS=5.17D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.45D-08 Max=3.51D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.74D-09 Max=3.74D-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 -0.001451774 0.000000253 0.000308883 2 6 -0.001108536 0.000082474 -0.000005561 3 6 -0.001108571 -0.000083877 -0.000005430 4 6 -0.001451658 -0.000002056 0.000308815 5 1 -0.000173979 -0.000008018 0.000076433 6 1 -0.000173955 0.000007799 0.000076393 7 1 -0.000136833 0.000001104 0.000023659 8 1 -0.000136835 -0.000001281 0.000023662 9 6 0.002483661 -0.000003460 -0.000284079 10 1 0.000253263 0.000003086 -0.000048231 11 1 0.000161335 0.000004651 0.000008277 12 6 0.002484035 0.000006579 -0.000284013 13 1 0.000253326 -0.000002797 -0.000048232 14 1 0.000161397 -0.000004422 0.000008281 15 1 -0.000027437 0.000022652 -0.000079459 16 1 -0.000027440 -0.000022685 -0.000079400 ------------------------------------------------------------------- Cartesian Forces: Max 0.002484035 RMS 0.000640461 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 = 4.98752 # 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 -1.308364 0.723556 -0.258886 2 6 0 -0.645130 1.500806 0.602425 3 6 0 -0.643202 -1.501487 0.602609 4 6 0 -1.307433 -0.725194 -0.258798 5 1 0 -1.909922 1.183536 -1.063645 6 1 0 -1.908396 -1.186046 -1.063503 7 1 0 -0.671507 -2.596842 0.537037 8 1 0 -0.674844 2.596116 0.536720 9 6 0 1.860197 -0.662689 -0.358978 10 1 0 2.258122 -1.256400 0.474802 11 1 0 1.459414 -1.255989 -1.191720 12 6 0 1.859455 0.664894 -0.358815 13 1 0 2.256716 1.258844 0.475111 14 1 0 1.458005 1.257951 -1.191410 15 1 0 -0.036238 1.102188 1.424478 16 1 0 -0.034829 -1.101986 1.424617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336359 0.000000 3 C 2.476980 3.002294 0.000000 4 C 1.448750 2.476980 1.336359 0.000000 5 H 1.105030 2.115691 3.404458 2.157319 0.000000 6 H 2.157319 3.404458 2.115691 1.105030 2.369582 7 H 3.473344 4.098255 1.097681 2.130920 4.288020 8 H 2.130920 1.097681 4.098255 3.473344 2.466164 9 C 3.459981 3.446980 2.809847 3.169830 4.256630 10 H 4.144677 4.005914 2.914461 3.678795 5.068797 11 H 3.528366 3.904866 2.775046 2.967748 4.161743 12 C 3.169937 2.809924 3.446858 3.459989 3.869622 13 H 3.679005 2.914698 4.005647 4.144658 4.442332 14 H 2.967824 2.774887 3.904878 3.528495 3.371171 15 H 2.143684 1.097915 2.796963 2.790821 3.115777 16 H 2.790820 2.796962 1.097915 2.143684 3.864070 6 7 8 9 10 6 H 0.000000 7 H 2.466165 0.000000 8 H 4.288020 5.192959 0.000000 9 C 3.869439 3.309580 4.224751 0.000000 10 H 4.441982 3.222326 4.842314 1.098192 0.000000 11 H 3.370975 3.054065 4.730886 1.098222 1.848034 12 C 4.256673 4.224599 3.309724 1.327583 2.131953 13 H 5.068824 4.841967 3.222754 2.131952 2.515244 14 H 4.161987 4.730939 3.053877 2.131562 3.120643 15 H 3.864071 3.856675 1.851419 3.145151 3.424750 16 H 3.115777 1.851419 3.856675 2.639189 2.486688 11 12 13 14 15 11 H 0.000000 12 C 2.131561 0.000000 13 H 3.120641 1.098192 0.000000 14 H 2.513940 1.098222 1.848035 0.000000 15 H 3.826548 2.639131 2.486660 3.016603 0.000000 16 H 3.016902 3.144965 3.424362 3.826415 2.204175 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0613201 2.7993950 1.9357670 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.6027285570 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.805767341045E-01 A.U. after 10 cycles Convg = 0.3048D-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=2.69D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.97D-04 Max=3.16D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.23D-05 Max=2.75D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.24D-06 Max=2.78D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.16D-07 Max=3.15D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.42D-08 Max=3.53D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.70D-09 Max=3.72D-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 -0.001408687 0.000003747 0.000311658 2 6 -0.000951862 0.000054553 -0.000077489 3 6 -0.000951925 -0.000055763 -0.000077364 4 6 -0.001408569 -0.000005488 0.000311588 5 1 -0.000169901 -0.000008068 0.000081998 6 1 -0.000169879 0.000007854 0.000081955 7 1 -0.000114506 0.000001253 0.000013741 8 1 -0.000114507 -0.000001402 0.000013744 9 6 0.002281344 -0.000005723 -0.000213186 10 1 0.000237399 0.000003736 -0.000045360 11 1 0.000145385 0.000005103 0.000015407 12 6 0.002281657 0.000008583 -0.000213105 13 1 0.000237453 -0.000003465 -0.000045358 14 1 0.000145440 -0.000004896 0.000015413 15 1 -0.000019419 0.000019841 -0.000086851 16 1 -0.000019423 -0.000019864 -0.000086792 ------------------------------------------------------------------- Cartesian Forces: Max 0.002281657 RMS 0.000591056 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 5.23692 # 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 -1.320635 0.723591 -0.256064 2 6 0 -0.653131 1.501271 0.601373 3 6 0 -0.651204 -1.501962 0.601558 4 6 0 -1.319703 -0.725245 -0.255977 5 1 0 -1.928680 1.183258 -1.056163 6 1 0 -1.927151 -1.185791 -1.056024 7 1 0 -0.682842 -2.597337 0.537792 8 1 0 -0.686181 2.596596 0.537476 9 6 0 1.879745 -0.662599 -0.360606 10 1 0 2.282507 -1.256263 0.470890 11 1 0 1.473256 -1.255994 -1.190524 12 6 0 1.879005 0.664828 -0.360442 13 1 0 2.281107 1.258734 0.471200 14 1 0 1.471852 1.257976 -1.190213 15 1 0 -0.035762 1.102988 1.417257 16 1 0 -0.034357 -1.102786 1.417400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336243 0.000000 3 C 2.477244 3.003233 0.000000 4 C 1.448837 2.477244 1.336243 0.000000 5 H 1.105066 2.115557 3.404466 2.157206 0.000000 6 H 2.157206 3.404466 2.115557 1.105066 2.369050 7 H 3.473550 4.099208 1.097685 2.130818 4.287855 8 H 2.130818 1.097686 4.099208 3.473550 2.465971 9 C 3.489253 3.467448 2.834783 3.201771 4.288950 10 H 4.175035 4.029763 2.946881 3.712982 5.100711 11 H 3.549338 3.915984 2.790231 2.992606 4.188219 12 C 3.201881 2.834862 3.467331 3.489262 3.905287 13 H 3.713198 2.947121 4.029501 4.175020 4.478933 14 H 2.992688 2.790076 3.916001 3.549470 3.403993 15 H 2.143559 1.097926 2.798195 2.791174 3.115669 16 H 2.791174 2.798195 1.097925 2.143559 3.864321 6 7 8 9 10 6 H 0.000000 7 H 2.465972 0.000000 8 H 4.287855 5.193934 0.000000 9 C 3.905098 3.334244 4.244158 0.000000 10 H 4.478577 3.255189 4.864367 1.098199 0.000000 11 H 3.403790 3.071651 4.742532 1.098233 1.848022 12 C 4.288991 4.244008 3.334391 1.327427 2.131787 13 H 5.100740 4.864022 3.255620 2.131786 2.514997 14 H 4.188463 4.742588 3.071468 2.131485 3.120548 15 H 3.864322 3.858053 1.851466 3.153928 3.440356 16 H 3.115668 1.851466 3.858053 2.649313 2.507448 11 12 13 14 15 11 H 0.000000 12 C 2.131485 0.000000 13 H 3.120547 1.098199 0.000000 14 H 2.513970 1.098233 1.848023 0.000000 15 H 3.826547 2.649252 2.507422 3.015928 0.000000 16 H 3.016230 3.153750 3.439977 3.826422 2.205775 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0653798 2.7515940 1.9113163 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.3441793295 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.802679664267E-01 A.U. after 10 cycles Convg = 0.3824D-08 -V/T = 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.28D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.18D-02 Max=2.89D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.91D-03 Max=2.88D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.92D-04 Max=3.11D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.17D-05 Max=2.72D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.18D-06 Max=2.74D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.15D-07 Max=3.14D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.38D-08 Max=3.54D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.66D-09 Max=3.71D-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 -0.001362508 0.000008014 0.000314050 2 6 -0.000827712 0.000035116 -0.000135029 3 6 -0.000827795 -0.000036175 -0.000134909 4 6 -0.001362394 -0.000009689 0.000313980 5 1 -0.000164839 -0.000008498 0.000087094 6 1 -0.000164824 0.000008289 0.000087050 7 1 -0.000097558 0.000001372 0.000006132 8 1 -0.000097557 -0.000001500 0.000006135 9 6 0.002110538 -0.000007953 -0.000156830 10 1 0.000224267 0.000004582 -0.000044190 11 1 0.000131098 0.000005799 0.000022330 12 6 0.002110794 0.000010596 -0.000156738 13 1 0.000224312 -0.000004326 -0.000044186 14 1 0.000131145 -0.000005612 0.000022338 15 1 -0.000013484 0.000018375 -0.000093643 16 1 -0.000013483 -0.000018390 -0.000093585 ------------------------------------------------------------------- Cartesian Forces: Max 0.002110794 RMS 0.000550108 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 = 5.48633 # 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 -1.333316 0.723620 -0.253063 2 6 0 -0.660589 1.501663 0.599792 3 6 0 -0.658663 -1.502364 0.599978 4 6 0 -1.332383 -0.725289 -0.252977 5 1 0 -1.948393 1.183014 -1.047971 6 1 0 -1.946859 -1.185571 -1.047835 7 1 0 -0.693252 -2.597748 0.537858 8 1 0 -0.696591 2.596995 0.537541 9 6 0 1.899106 -0.662518 -0.361865 10 1 0 2.307383 -1.256133 0.466982 11 1 0 1.486456 -1.255997 -1.188696 12 6 0 1.898368 0.664771 -0.361701 13 1 0 2.305988 1.258633 0.467294 14 1 0 1.485056 1.257997 -1.188382 15 1 0 -0.034470 1.103683 1.409151 16 1 0 -0.033068 -1.103480 1.409298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336142 0.000000 3 C 2.477466 3.004027 0.000000 4 C 1.448910 2.477466 1.336142 0.000000 5 H 1.105098 2.115443 3.404467 2.157107 0.000000 6 H 2.157107 3.404467 2.115443 1.105098 2.368586 7 H 3.473719 4.100010 1.097690 2.130730 4.287703 8 H 2.130730 1.097690 4.100010 3.473719 2.465806 9 C 3.518773 3.487191 2.858787 3.233932 4.322034 10 H 4.206255 4.053633 2.979219 3.748071 5.133825 11 H 3.570071 3.925963 2.803852 3.017130 4.215064 12 C 3.234045 2.858867 3.487077 3.518784 3.941714 13 H 3.748291 2.979463 4.053376 4.206243 4.516802 14 H 3.017218 2.803700 3.925985 3.570206 3.437137 15 H 2.143456 1.097941 2.799260 2.791484 3.115580 16 H 2.791484 2.799260 1.097941 2.143456 3.864544 6 7 8 9 10 6 H 0.000000 7 H 2.465806 0.000000 8 H 4.287703 5.194744 0.000000 9 C 3.941521 3.357817 4.262745 0.000000 10 H 4.516440 3.287669 4.886250 1.098207 0.000000 11 H 3.436926 3.087461 4.753014 1.098247 1.848024 12 C 4.322074 4.262597 3.357966 1.327289 2.131638 13 H 5.133854 4.885908 3.288104 2.131638 2.514767 14 H 4.215308 4.753073 3.087283 2.131419 3.120466 15 H 3.864544 3.859241 1.851509 3.161437 3.455531 16 H 3.115580 1.851509 3.859241 2.657962 2.527642 11 12 13 14 15 11 H 0.000000 12 C 2.131418 0.000000 13 H 3.120464 1.098207 0.000000 14 H 2.513994 1.098247 1.848024 0.000000 15 H 3.824934 2.657898 2.527617 3.013296 0.000000 16 H 3.013600 3.161265 3.455161 3.824816 2.207164 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0705253 2.7054585 1.8873614 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.0936453022 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.799787662153E-01 A.U. after 10 cycles Convg = 0.4270D-08 -V/T = 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.16D-02 Max=2.87D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.88D-03 Max=3.06D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.87D-04 Max=3.07D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.11D-05 Max=2.70D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.13D-06 Max=2.70D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.15D-07 Max=3.12D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.35D-08 Max=3.55D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.62D-09 Max=3.70D-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 -0.001315134 0.000012627 0.000315819 2 6 -0.000727604 0.000020578 -0.000181571 3 6 -0.000727702 -0.000021517 -0.000181456 4 6 -0.001315030 -0.000014237 0.000315752 5 1 -0.000159075 -0.000009126 0.000091697 6 1 -0.000159065 0.000008926 0.000091653 7 1 -0.000084331 0.000001506 0.000000221 8 1 -0.000084329 -0.000001616 0.000000222 9 6 0.001963832 -0.000010355 -0.000111279 10 1 0.000213249 0.000005677 -0.000044563 11 1 0.000118187 0.000006774 0.000029342 12 6 0.001964036 0.000012813 -0.000111180 13 1 0.000213286 -0.000005432 -0.000044557 14 1 0.000118228 -0.000006606 0.000029350 15 1 -0.000009276 0.000017649 -0.000099753 16 1 -0.000009273 -0.000017661 -0.000099696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964036 RMS 0.000515404 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 = 5.73575 # 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 -1.346321 0.723642 -0.249898 2 6 0 -0.667558 1.502007 0.597726 3 6 0 -0.665633 -1.502716 0.597914 4 6 0 -1.345388 -0.725328 -0.249812 5 1 0 -1.968910 1.182795 -1.039118 6 1 0 -1.967374 -1.185376 -1.038986 7 1 0 -0.702877 -2.598103 0.537313 8 1 0 -0.706216 2.597338 0.536996 9 6 0 1.918261 -0.662445 -0.362786 10 1 0 2.332789 -1.256013 0.463000 11 1 0 1.498890 -1.255996 -1.186198 12 6 0 1.917526 0.664722 -0.362621 13 1 0 2.331398 1.258543 0.463313 14 1 0 1.497494 1.258014 -1.185883 15 1 0 -0.032428 1.104310 1.400199 16 1 0 -0.031030 -1.104105 1.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336053 0.000000 3 C 2.477659 3.004724 0.000000 4 C 1.448970 2.477659 1.336053 0.000000 5 H 1.105127 2.115342 3.404464 2.157016 0.000000 6 H 2.157016 3.404464 2.115342 1.105127 2.368172 7 H 3.473862 4.100707 1.097694 2.130651 4.287560 8 H 2.130651 1.097694 4.100707 3.473862 2.465657 9 C 3.548448 3.506266 2.881928 3.266209 4.355736 10 H 4.238291 4.077611 3.011577 3.784007 5.168052 11 H 3.590384 3.934777 2.815863 3.041109 4.242049 12 C 3.266325 2.882008 3.506155 3.548460 3.978748 13 H 3.784231 3.011823 4.077359 4.238282 4.555841 14 H 3.041201 2.815714 3.934804 3.590522 3.470325 15 H 2.143372 1.097960 2.800213 2.791768 3.115508 16 H 2.791768 2.800213 1.097960 2.143372 3.864750 6 7 8 9 10 6 H 0.000000 7 H 2.465658 0.000000 8 H 4.287559 5.195442 0.000000 9 C 3.978550 3.380431 4.280616 0.000000 10 H 4.555475 3.319939 4.908090 1.098216 0.000000 11 H 3.470107 3.101535 4.762360 1.098263 1.848037 12 C 4.355775 4.280470 3.380582 1.327168 2.131506 13 H 5.168082 4.907750 3.320376 2.131505 2.514556 14 H 4.242292 4.762424 3.101361 2.131361 3.120395 15 H 3.864751 3.860302 1.851551 3.167764 3.470406 16 H 3.115508 1.851551 3.860302 2.665230 2.547419 11 12 13 14 15 11 H 0.000000 12 C 2.131360 0.000000 13 H 3.120394 1.098216 0.000000 14 H 2.514011 1.098263 1.848037 0.000000 15 H 3.821705 2.665163 2.547394 3.008672 0.000000 16 H 3.008979 3.167599 3.470044 3.821595 2.208415 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0766414 2.6609606 1.8639145 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.8509863051 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.797062182402E-01 A.U. after 10 cycles Convg = 0.4301D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.14D-02 Max=2.86D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.85D-03 Max=3.20D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.83D-04 Max=3.04D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.06D-05 Max=2.68D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.08D-06 Max=2.67D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.14D-07 Max=3.09D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.31D-08 Max=3.55D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.57D-09 Max=3.68D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001267663 0.000017343 0.000316914 2 6 -0.000645326 0.000008880 -0.000219785 3 6 -0.000645441 -0.000009723 -0.000219672 4 6 -0.001267567 -0.000018887 0.000316850 5 1 -0.000152826 -0.000009847 0.000095831 6 1 -0.000152822 0.000009655 0.000095787 7 1 -0.000073724 0.000001670 -0.000004439 8 1 -0.000073719 -0.000001767 -0.000004438 9 6 0.001835618 -0.000013127 -0.000073719 10 1 0.000203834 0.000007087 -0.000046422 11 1 0.000106430 0.000008085 0.000036746 12 6 0.001835771 0.000015425 -0.000073616 13 1 0.000203866 -0.000006851 -0.000046415 14 1 0.000106465 -0.000007936 0.000036755 15 1 -0.000006450 0.000017322 -0.000105216 16 1 -0.000006445 -0.000017331 -0.000105160 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835771 RMS 0.000485364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 5.98518 # 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 -1.359583 0.723659 -0.246583 2 6 0 -0.674085 1.502314 0.595211 3 6 0 -0.672160 -1.503032 0.595400 4 6 0 -1.358649 -0.725362 -0.246497 5 1 0 -1.990107 1.182593 -1.029645 6 1 0 -1.988567 -1.185201 -1.029515 7 1 0 -0.711821 -2.598416 0.536223 8 1 0 -0.715161 2.597639 0.535906 9 6 0 1.937199 -0.662380 -0.363395 10 1 0 2.358783 -1.255903 0.458859 11 1 0 1.510434 -1.255993 -1.182979 12 6 0 1.936465 0.664681 -0.363228 13 1 0 2.357394 1.258462 0.459174 14 1 0 1.509040 1.258027 -1.182662 15 1 0 -0.029701 1.104885 1.390437 16 1 0 -0.028306 -1.104678 1.390592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335975 0.000000 3 C 2.477830 3.005347 0.000000 4 C 1.449021 2.477830 1.335975 0.000000 5 H 1.105155 2.115252 3.404458 2.156931 0.000000 6 H 2.156931 3.404458 2.115252 1.105155 2.367794 7 H 3.473984 4.101328 1.097698 2.130580 4.287422 8 H 2.130579 1.097698 4.101328 3.473984 2.465521 9 C 3.578201 3.524717 2.904262 3.298521 4.389937 10 H 4.271131 4.101785 3.044065 3.820772 5.203340 11 H 3.610105 3.942377 2.826195 3.064343 4.268957 12 C 3.298638 2.904342 3.524609 3.578214 4.016256 13 H 3.820998 3.044312 4.101537 4.271124 4.595988 14 H 3.064440 2.826047 3.942409 3.610246 3.503304 15 H 2.143304 1.097982 2.801084 2.792035 3.115450 16 H 2.792035 2.801084 1.097982 2.143304 3.864947 6 7 8 9 10 6 H 0.000000 7 H 2.465521 0.000000 8 H 4.287422 5.196056 0.000000 9 C 4.016055 3.402184 4.297846 0.000000 10 H 4.595618 3.352154 4.929995 1.098228 0.000000 11 H 3.503080 3.113868 4.770568 1.098282 1.848061 12 C 4.389974 4.297701 3.402336 1.327061 2.131389 13 H 5.203370 4.929658 3.352593 2.131389 2.514365 14 H 4.269200 4.770634 3.113696 2.131310 3.120336 15 H 3.864948 3.861271 1.851592 3.172987 3.485113 16 H 3.115449 1.851592 3.861271 2.671199 2.566942 11 12 13 14 15 11 H 0.000000 12 C 2.131309 0.000000 13 H 3.120335 1.098228 0.000000 14 H 2.514020 1.098282 1.848061 0.000000 15 H 3.816835 2.671129 2.566917 3.002002 0.000000 16 H 3.002313 3.172828 3.484758 3.816732 2.209564 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836550 2.6180604 1.8409840 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.6161077057 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.794481235967E-01 A.U. after 10 cycles Convg = 0.4055D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.12D-02 Max=2.84D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.83D-03 Max=3.31D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.80D-04 Max=3.01D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.01D-05 Max=2.67D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.04D-06 Max=2.63D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.14D-07 Max=3.07D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.28D-08 Max=3.56D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.52D-09 Max=3.67D-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 -0.001220682 0.000022036 0.000317400 2 6 -0.000576394 -0.000001104 -0.000251749 3 6 -0.000576525 0.000000341 -0.000251640 4 6 -0.001220598 -0.000023516 0.000317341 5 1 -0.000146254 -0.000010604 0.000099556 6 1 -0.000146256 0.000010422 0.000099513 7 1 -0.000064995 0.000001865 -0.000008178 8 1 -0.000064988 -0.000001951 -0.000008177 9 6 0.001721703 -0.000016477 -0.000042058 10 1 0.000195597 0.000008901 -0.000049812 11 1 0.000095675 0.000009815 0.000044865 12 6 0.001721807 0.000018634 -0.000041953 13 1 0.000195623 -0.000008671 -0.000049803 14 1 0.000095705 -0.000009682 0.000044875 15 1 -0.000004712 0.000017209 -0.000110116 16 1 -0.000004703 -0.000017217 -0.000110063 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721807 RMS 0.000458876 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 = 6.23461 # 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 -1.373045 0.723673 -0.243129 2 6 0 -0.680205 1.502592 0.592274 3 6 0 -0.678281 -1.503318 0.592464 4 6 0 -1.372110 -0.725392 -0.243044 5 1 0 -2.011876 1.182407 -1.019583 6 1 0 -2.010332 -1.185041 -1.019457 7 1 0 -0.720163 -2.598695 0.534637 8 1 0 -0.723503 2.597908 0.534320 9 6 0 1.955904 -0.662321 -0.363707 10 1 0 2.385437 -1.255802 0.454471 11 1 0 1.520956 -1.255986 -1.178970 12 6 0 1.955172 0.664645 -0.363540 13 1 0 2.384051 1.258393 0.454787 14 1 0 1.519565 1.258036 -1.178651 15 1 0 -0.026347 1.105420 1.379892 16 1 0 -0.024955 -1.105210 1.380051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335904 0.000000 3 C 2.477983 3.005911 0.000000 4 C 1.449065 2.477983 1.335905 0.000000 5 H 1.105180 2.115171 3.404451 2.156852 0.000000 6 H 2.156852 3.404451 2.115171 1.105180 2.367448 7 H 3.474091 4.101887 1.097702 2.130514 4.287290 8 H 2.130514 1.097702 4.101887 3.474091 2.465393 9 C 3.607967 3.542572 2.925829 3.330798 4.424531 10 H 4.304783 4.126244 3.076796 3.858370 5.239662 11 H 3.629062 3.948692 2.834748 3.086636 4.295586 12 C 3.330917 2.925909 3.542468 3.607980 4.054125 13 H 3.858598 3.077044 4.126000 4.304778 4.637209 14 H 3.086736 2.834602 3.948728 3.629205 3.535830 15 H 2.143251 1.098007 2.801888 2.792288 3.115403 16 H 2.792288 2.801888 1.098007 2.143251 3.865137 6 7 8 9 10 6 H 0.000000 7 H 2.465393 0.000000 8 H 4.287290 5.196604 0.000000 9 C 4.053921 3.423143 4.314483 0.000000 10 H 4.636837 3.384456 4.952066 1.098241 0.000000 11 H 3.535601 3.124410 4.777599 1.098305 1.848096 12 C 4.424566 4.314340 3.423296 1.326966 2.131287 13 H 5.239691 4.951732 3.384895 2.131287 2.514195 14 H 4.295828 4.777668 3.124241 2.131266 3.120289 15 H 3.865137 3.862164 1.851631 3.177163 3.499782 16 H 3.115403 1.851631 3.862164 2.675938 2.586381 11 12 13 14 15 11 H 0.000000 12 C 2.131265 0.000000 13 H 3.120288 1.098241 0.000000 14 H 2.514022 1.098305 1.848096 0.000000 15 H 3.810271 2.675865 2.586356 2.993206 0.000000 16 H 2.993520 3.177010 3.499434 3.810174 2.210630 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0915231 2.5767177 1.8185771 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.3889863198 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.792027749677E-01 A.U. after 10 cycles Convg = 0.4886D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.10D-02 Max=2.83D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.81D-03 Max=3.38D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.76D-04 Max=2.99D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.97D-05 Max=2.65D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.01D-06 Max=2.60D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.14D-07 Max=3.03D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.24D-08 Max=3.56D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.48D-09 Max=3.66D-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 -0.001174504 0.000026658 0.000317399 2 6 -0.000517587 -0.000009986 -0.000279070 3 6 -0.000517732 0.000009288 -0.000278965 4 6 -0.001174433 -0.000028076 0.000317345 5 1 -0.000139468 -0.000011373 0.000102938 6 1 -0.000139476 0.000011201 0.000102897 7 1 -0.000057647 0.000002085 -0.000011244 8 1 -0.000057637 -0.000002162 -0.000011244 9 6 0.001618993 -0.000020643 -0.000014747 10 1 0.000188160 0.000011235 -0.000054879 11 1 0.000085857 0.000012076 0.000054060 12 6 0.001619049 0.000022675 -0.000014642 13 1 0.000188183 -0.000011009 -0.000054869 14 1 0.000085883 -0.000011960 0.000054071 15 1 -0.000003826 0.000017216 -0.000114550 16 1 -0.000003815 -0.000017225 -0.000114500 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619049 RMS 0.000435159 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 = 6.48404 # 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 -1.386659 0.723683 -0.239545 2 6 0 -0.685944 1.502845 0.588935 3 6 0 -0.684022 -1.503578 0.589126 4 6 0 -1.385723 -0.725419 -0.239461 5 1 0 -2.034124 1.182234 -1.008958 6 1 0 -2.032578 -1.184895 -1.008835 7 1 0 -0.727959 -2.598946 0.532593 8 1 0 -0.731297 2.598149 0.532276 9 6 0 1.974363 -0.662267 -0.363735 10 1 0 2.412838 -1.255711 0.449734 11 1 0 1.530316 -1.255975 -1.174084 12 6 0 1.973631 0.664615 -0.363567 13 1 0 2.411452 1.258334 0.450052 14 1 0 1.528926 1.258039 -1.173762 15 1 0 -0.022414 1.105918 1.368585 16 1 0 -0.021025 -1.105704 1.368747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335842 0.000000 3 C 2.478122 3.006424 0.000000 4 C 1.449102 2.478122 1.335842 0.000000 5 H 1.105204 2.115098 3.404443 2.156777 0.000000 6 H 2.156777 3.404443 2.115098 1.105204 2.367129 7 H 3.474184 4.102393 1.097706 2.130453 4.287164 8 H 2.130453 1.097706 4.102394 3.474184 2.465274 9 C 3.637685 3.559849 2.946653 3.362977 4.459424 10 H 4.339272 4.151079 3.109889 3.896827 5.277009 11 H 3.647074 3.953622 2.841392 3.107779 4.321731 12 C 3.363097 2.946732 3.559748 3.637699 4.092256 13 H 3.897056 3.110135 4.150839 4.339268 4.679493 14 H 3.107882 2.841246 3.953662 3.647218 3.567664 15 H 2.143211 1.098034 2.802633 2.792529 3.115368 16 H 2.792529 2.802633 1.098034 2.143211 3.865321 6 7 8 9 10 6 H 0.000000 7 H 2.465274 0.000000 8 H 4.287164 5.197096 0.000000 9 C 4.092050 3.443352 4.330560 0.000000 10 H 4.679119 3.416979 4.974397 1.098256 0.000000 11 H 3.567432 3.133069 4.783391 1.098331 1.848142 12 C 4.459458 4.330418 3.443505 1.326882 2.131199 13 H 5.277038 4.974066 3.417417 2.131198 2.514045 14 H 4.321971 4.783462 3.132901 2.131228 3.120252 15 H 3.865321 3.862990 1.851670 3.180335 3.514545 16 H 3.115367 1.851670 3.862990 2.679498 2.605912 11 12 13 14 15 11 H 0.000000 12 C 2.131227 0.000000 13 H 3.120252 1.098256 0.000000 14 H 2.514014 1.098331 1.848142 0.000000 15 H 3.801930 2.679421 2.605885 2.982168 0.000000 16 H 2.982487 3.180188 3.514203 3.801839 2.211622 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1002254 2.5368987 1.7967014 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.1696854040 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.789687961411E-01 A.U. after 10 cycles Convg = 0.4618D-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=4.08D-02 Max=2.81D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.79D-03 Max=3.41D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.73D-04 Max=2.96D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.93D-05 Max=2.64D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.97D-06 Max=2.56D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.13D-07 Max=2.99D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.20D-08 Max=3.55D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.42D-09 Max=3.65D-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 -0.001129291 0.000031196 0.000317036 2 6 -0.000466602 -0.000018101 -0.000302957 3 6 -0.000466762 0.000017459 -0.000302857 4 6 -0.001129233 -0.000032553 0.000316987 5 1 -0.000132545 -0.000012143 0.000106039 6 1 -0.000132559 0.000011982 0.000106002 7 1 -0.000051337 0.000002322 -0.000013820 8 1 -0.000051324 -0.000002391 -0.000013820 9 6 0.001525233 -0.000025919 0.000009345 10 1 0.000181166 0.000014242 -0.000061873 11 1 0.000077007 0.000015022 0.000064738 12 6 0.001525244 0.000027836 0.000009448 13 1 0.000181186 -0.000014018 -0.000061862 14 1 0.000077031 -0.000014923 0.000064748 15 1 -0.000003614 0.000017297 -0.000118600 16 1 -0.000003600 -0.000017308 -0.000118554 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525244 RMS 0.000413679 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 = 6.73347 # 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 -1.400381 0.723691 -0.235842 2 6 0 -0.691323 1.503075 0.585206 3 6 0 -0.689402 -1.503815 0.585399 4 6 0 -1.399445 -0.725443 -0.235758 5 1 0 -2.056769 1.182073 -0.997790 6 1 0 -2.055222 -1.184761 -0.997669 7 1 0 -0.735248 -2.599173 0.530118 8 1 0 -0.738585 2.598366 0.529800 9 6 0 1.992556 -0.662219 -0.363486 10 1 0 2.441080 -1.255629 0.444534 11 1 0 1.538357 -1.255961 -1.168208 12 6 0 1.991824 0.664589 -0.363317 13 1 0 2.439695 1.258287 0.444855 14 1 0 1.536968 1.258036 -1.167884 15 1 0 -0.017946 1.106380 1.356531 16 1 0 -0.016560 -1.106162 1.356696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335785 0.000000 3 C 2.478248 3.006891 0.000000 4 C 1.449135 2.478248 1.335785 0.000000 5 H 1.105226 2.115033 3.404435 2.156708 0.000000 6 H 2.156708 3.404435 2.115033 1.105226 2.366835 7 H 3.474266 4.102853 1.097709 2.130396 4.287044 8 H 2.130396 1.097709 4.102853 3.474266 2.465162 9 C 3.667296 3.576551 2.966743 3.394994 4.494529 10 H 4.374636 4.176384 3.143462 3.936182 5.315387 11 H 3.663948 3.957046 2.845958 3.127554 4.347182 12 C 3.395114 2.966822 3.576452 3.667311 4.130552 13 H 3.936411 3.143707 4.176148 4.374634 4.722841 14 H 3.127659 2.845813 3.957088 3.664092 3.598562 15 H 2.143182 1.098064 2.803323 2.792759 3.115343 16 H 2.792759 2.803323 1.098064 2.143182 3.865499 6 7 8 9 10 6 H 0.000000 7 H 2.465163 0.000000 8 H 4.287044 5.197540 0.000000 9 C 4.130345 3.462836 4.346091 0.000000 10 H 4.722468 3.449854 4.997081 1.098274 0.000000 11 H 3.598328 3.139715 4.787852 1.098363 1.848200 12 C 4.494561 4.345951 3.462988 1.326808 2.131124 13 H 5.315415 4.996751 3.450289 2.131124 2.513916 14 H 4.347420 4.787926 3.139548 2.131195 3.120228 15 H 3.865499 3.863755 1.851709 3.182533 3.529537 16 H 3.115342 1.851709 3.863755 2.681914 2.625714 11 12 13 14 15 11 H 0.000000 12 C 2.131195 0.000000 13 H 3.120227 1.098274 0.000000 14 H 2.513997 1.098364 1.848200 0.000000 15 H 3.791707 2.681833 2.625686 2.968742 0.000000 16 H 2.969065 3.182391 3.529202 3.791621 2.212543 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1097569 2.4985790 1.7753669 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9583612677 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.787450269642E-01 A.U. after 10 cycles Convg = 0.4364D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.07D-02 Max=2.80D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.77D-03 Max=3.43D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.71D-04 Max=2.95D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.90D-05 Max=2.63D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.94D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.13D-07 Max=2.97D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.16D-08 Max=3.55D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.37D-09 Max=3.63D-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 -0.001085135 0.000035646 0.000316417 2 6 -0.000421812 -0.000025633 -0.000324306 3 6 -0.000421986 0.000025041 -0.000324210 4 6 -0.001085091 -0.000036944 0.000316374 5 1 -0.000125541 -0.000012908 0.000108901 6 1 -0.000125559 0.000012758 0.000108867 7 1 -0.000045828 0.000002565 -0.000016040 8 1 -0.000045812 -0.000002627 -0.000016041 9 6 0.001438802 -0.000032660 0.000031034 10 1 0.000174238 0.000018116 -0.000071144 11 1 0.000069272 0.000018849 0.000077363 12 6 0.001438767 0.000034472 0.000031132 13 1 0.000174258 -0.000017894 -0.000071133 14 1 0.000069295 -0.000018766 0.000077374 15 1 -0.000003941 0.000017423 -0.000122314 16 1 -0.000003927 -0.000017437 -0.000122273 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438802 RMS 0.000394080 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 = 6.98290 # 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 -1.414170 0.723697 -0.232025 2 6 0 -0.696353 1.503284 0.581099 3 6 0 -0.694434 -1.504031 0.581292 4 6 0 -1.413235 -0.725466 -0.231942 5 1 0 -2.079733 1.181925 -0.986098 6 1 0 -2.078184 -1.184640 -0.985980 7 1 0 -0.742058 -2.599377 0.527230 8 1 0 -0.745394 2.598561 0.526912 9 6 0 2.010459 -0.662175 -0.362963 10 1 0 2.470267 -1.255557 0.438740 11 1 0 1.544914 -1.255942 -1.161208 12 6 0 2.009727 0.664568 -0.362792 13 1 0 2.468882 1.258250 0.439062 14 1 0 1.543524 1.258027 -1.160883 15 1 0 -0.012982 1.106809 1.343744 16 1 0 -0.011600 -1.106586 1.343913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335735 0.000000 3 C 2.478362 3.007315 0.000000 4 C 1.449163 2.478362 1.335735 0.000000 5 H 1.105247 2.114974 3.404427 2.156643 0.000000 6 H 2.156643 3.404427 2.114974 1.105247 2.366565 7 H 3.474338 4.103269 1.097713 2.130343 4.286931 8 H 2.130343 1.097713 4.103269 3.474338 2.465059 9 C 3.696738 3.592672 2.986098 3.426784 4.529753 10 H 4.410921 4.202255 3.177639 3.976480 5.354808 11 H 3.679474 3.958818 2.848251 3.145724 4.371718 12 C 3.426903 2.986175 3.592576 3.696752 4.168914 13 H 3.976707 3.177881 4.202022 4.410918 4.767264 14 H 3.145829 2.848105 3.958863 3.679619 3.628269 15 H 2.143164 1.098097 2.803961 2.792978 3.115327 16 H 2.792977 2.803960 1.098096 2.143164 3.865670 6 7 8 9 10 6 H 0.000000 7 H 2.465059 0.000000 8 H 4.286931 5.197938 0.000000 9 C 4.168707 3.481601 4.361077 0.000000 10 H 4.766892 3.483204 5.020206 1.098295 0.000000 11 H 3.628034 3.144182 4.790871 1.098402 1.848273 12 C 4.529784 4.360939 3.481751 1.326743 2.131063 13 H 5.354835 5.019880 3.483636 2.131062 2.513807 14 H 4.371954 4.790947 3.144014 2.131168 3.120216 15 H 3.865671 3.864461 1.851747 3.183782 3.544902 16 H 3.115327 1.851746 3.864461 2.683216 2.645976 11 12 13 14 15 11 H 0.000000 12 C 2.131168 0.000000 13 H 3.120215 1.098295 0.000000 14 H 2.513969 1.098402 1.848273 0.000000 15 H 3.779473 2.683132 2.645946 2.952751 0.000000 16 H 2.953079 3.183644 3.544572 3.779392 2.213396 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1201232 2.4617447 1.7545864 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7552598734 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.785304400788E-01 A.U. after 10 cycles Convg = 0.5379D-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=3.54D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.31D-09 Max=3.62D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.15 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 -0.001042082 0.000039996 0.000315594 2 6 -0.000382113 -0.000032682 -0.000343712 3 6 -0.000382299 0.000032131 -0.000343623 4 6 -0.001042051 -0.000041237 0.000315559 5 1 -0.000118503 -0.000013660 0.000111533 6 1 -0.000118526 0.000013521 0.000111502 7 1 -0.000040956 0.000002808 -0.000018005 8 1 -0.000040937 -0.000002864 -0.000018006 9 6 0.001358578 -0.000041298 0.000050880 10 1 0.000166943 0.000023098 -0.000083138 11 1 0.000062923 0.000023803 0.000092460 12 6 0.001358502 0.000043014 0.000050971 13 1 0.000166964 -0.000022876 -0.000083127 14 1 0.000062947 -0.000023736 0.000092470 15 1 -0.000004704 0.000017568 -0.000125697 16 1 -0.000004686 -0.000017586 -0.000125661 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358578 RMS 0.000376141 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 = 7.23234 # 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 -1.427983 0.723701 -0.228105 2 6 0 -0.701046 1.503473 0.576621 3 6 0 -0.699128 -1.504227 0.576816 4 6 0 -1.427048 -0.725487 -0.228022 5 1 0 -2.102932 1.181787 -0.973905 6 1 0 -2.101383 -1.184529 -0.973789 7 1 0 -0.748409 -2.599560 0.523942 8 1 0 -0.751742 2.598736 0.523623 9 6 0 2.028042 -0.662135 -0.362167 10 1 0 2.500501 -1.255494 0.432198 11 1 0 1.549809 -1.255919 -1.152929 12 6 0 2.027309 0.664550 -0.361995 13 1 0 2.499115 1.258224 0.432523 14 1 0 1.548419 1.258011 -1.152602 15 1 0 -0.007566 1.107204 1.330245 16 1 0 -0.006186 -1.106977 1.330417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335690 0.000000 3 C 2.478465 3.007700 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 2.366316 7 H 3.474401 4.103644 1.097716 2.130294 4.286824 8 H 2.130294 1.097716 4.103644 3.474401 2.464964 9 C 3.725940 3.608199 3.004707 3.458273 4.564999 10 H 4.448169 4.228789 3.212539 4.017765 5.395281 11 H 3.693433 3.958779 2.848051 3.162039 4.395108 12 C 3.458392 3.004781 3.608105 3.725954 4.207239 13 H 4.017990 3.212777 4.228559 4.448166 4.812766 14 H 3.162143 2.847903 3.958826 3.693577 3.656515 15 H 2.143156 1.098131 2.804548 2.793185 3.115322 16 H 2.793185 2.804547 1.098131 2.143156 3.865835 6 7 8 9 10 6 H 0.000000 7 H 2.464964 0.000000 8 H 4.286824 5.198297 0.000000 9 C 4.207033 3.499641 4.375511 0.000000 10 H 4.812397 3.517151 5.043861 1.098321 0.000000 11 H 3.656281 3.146280 4.792319 1.098449 1.848362 12 C 4.565028 4.375376 3.499789 1.326685 2.131014 13 H 5.395307 5.043538 3.517576 2.131014 2.513719 14 H 4.395341 4.792397 3.146111 2.131146 3.120217 15 H 3.865835 3.865110 1.851784 3.184104 3.560791 16 H 3.115321 1.851784 3.865110 2.683432 2.666896 11 12 13 14 15 11 H 0.000000 12 C 2.131146 0.000000 13 H 3.120217 1.098321 0.000000 14 H 2.513930 1.098449 1.848362 0.000000 15 H 3.765093 2.683344 2.666864 2.934001 0.000000 16 H 2.934333 3.183970 3.560467 3.765015 2.214182 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1313344 2.4263907 1.7343763 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5607042727 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.783240857967E-01 A.U. after 10 cycles Convg = 0.5551D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.04D-02 Max=2.77D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.73D-03 Max=3.43D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.66D-04 Max=2.91D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.84D-05 Max=2.61D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.89D-06 Max=2.49D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.12D-07 Max=2.97D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.07D-08 Max=3.53D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.25D-09 Max=3.61D-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 -0.001000163 0.000044199 0.000314560 2 6 -0.000346800 -0.000039262 -0.000361508 3 6 -0.000346993 0.000038749 -0.000361429 4 6 -0.001000146 -0.000045385 0.000314534 5 1 -0.000111481 -0.000014378 0.000113895 6 1 -0.000111509 0.000014251 0.000113872 7 1 -0.000036609 0.000003042 -0.000019778 8 1 -0.000036588 -0.000003092 -0.000019781 9 6 0.001283829 -0.000052341 0.000069226 10 1 0.000158758 0.000029473 -0.000098377 11 1 0.000058391 0.000030173 0.000110589 12 6 0.001283710 0.000053966 0.000069309 13 1 0.000158784 -0.000029252 -0.000098366 14 1 0.000058419 -0.000030121 0.000110597 15 1 -0.000005810 0.000017697 -0.000128685 16 1 -0.000005792 -0.000017720 -0.000128657 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283829 RMS 0.000359746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 7.48176 # 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 -1.441774 0.723704 -0.224093 2 6 0 -0.705410 1.503643 0.571785 3 6 0 -0.703494 -1.504403 0.571981 4 6 0 -1.440839 -0.725507 -0.224010 5 1 0 -2.126276 1.181660 -0.961243 6 1 0 -2.124726 -1.184429 -0.961128 7 1 0 -0.754315 -2.599725 0.520266 8 1 0 -0.757645 2.598892 0.519946 9 6 0 2.045274 -0.662099 -0.361099 10 1 0 2.531880 -1.255441 0.424735 11 1 0 1.552872 -1.255890 -1.143192 12 6 0 2.044541 0.664536 -0.360926 13 1 0 2.530491 1.258211 0.425061 14 1 0 1.551480 1.257986 -1.142863 15 1 0 -0.001749 1.107567 1.316068 16 1 0 -0.000370 -1.107334 1.316241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335649 0.000000 3 C 2.478559 3.008046 0.000000 4 C 1.449211 2.478559 1.335649 0.000000 5 H 1.105285 2.114877 3.404411 2.156529 0.000000 6 H 2.156529 3.404411 2.114877 1.105285 2.366090 7 H 3.474457 4.103982 1.097719 2.130248 4.286725 8 H 2.130248 1.097719 4.103982 3.474457 2.464877 9 C 3.754827 3.623116 3.022555 3.489384 4.600157 10 H 4.486415 4.256079 3.248278 4.060073 5.436801 11 H 3.705596 3.956767 2.845130 3.176242 4.417113 12 C 3.489501 3.022628 3.623024 3.754842 4.245410 13 H 4.060295 3.248511 4.255853 4.486412 4.859339 14 H 3.176345 2.844981 3.956816 3.705740 3.683028 15 H 2.143156 1.098167 2.805085 2.793381 3.115324 16 H 2.793381 2.805084 1.098167 2.143156 3.865993 6 7 8 9 10 6 H 0.000000 7 H 2.464877 0.000000 8 H 4.286725 5.198618 0.000000 9 C 4.245205 3.516944 4.389380 0.000000 10 H 4.858975 3.551802 5.068128 1.098351 0.000000 11 H 3.682796 3.145806 4.792062 1.098506 1.848472 12 C 4.600185 4.389247 3.517089 1.326635 2.130979 13 H 5.436825 5.067808 3.552221 2.130979 2.513652 14 H 4.417342 4.792141 3.145635 2.131129 3.120234 15 H 3.865993 3.865704 1.851820 3.183537 3.577367 16 H 3.115324 1.851820 3.865704 2.682604 2.688682 11 12 13 14 15 11 H 0.000000 12 C 2.131129 0.000000 13 H 3.120233 1.098351 0.000000 14 H 2.513876 1.098507 1.848472 0.000000 15 H 3.748430 2.682515 2.688648 2.912299 0.000000 16 H 2.912635 3.183406 3.577047 3.748356 2.214902 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1433986 2.3925167 1.7147553 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.3750577080 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.781250527152E-01 A.U. after 10 cycles Convg = 0.6593D-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=3.60D-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 -0.000959390 0.000048167 0.000313219 2 6 -0.000315508 -0.000045320 -0.000377741 3 6 -0.000315707 0.000044842 -0.000377673 4 6 -0.000959388 -0.000049301 0.000313204 5 1 -0.000104537 -0.000015035 0.000115892 6 1 -0.000104568 0.000014920 0.000115876 7 1 -0.000032720 0.000003254 -0.000021405 8 1 -0.000032697 -0.000003300 -0.000021409 9 6 0.001214150 -0.000066336 0.000086211 10 1 0.000149052 0.000037554 -0.000117391 11 1 0.000056268 0.000038277 0.000132282 12 6 0.001213992 0.000067877 0.000086282 13 1 0.000149085 -0.000037332 -0.000117382 14 1 0.000056304 -0.000038238 0.000132287 15 1 -0.000007178 0.000017770 -0.000131135 16 1 -0.000007159 -0.000017798 -0.000131117 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214150 RMS 0.000344863 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 = 7.73119 # 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 -1.455493 0.723707 -0.220002 2 6 0 -0.709459 1.503795 0.566609 3 6 0 -0.707546 -1.504561 0.566805 4 6 0 -1.454559 -0.725525 -0.219919 5 1 0 -2.149658 1.181543 -0.948159 6 1 0 -2.148110 -1.184340 -0.948045 7 1 0 -0.759787 -2.599871 0.516216 8 1 0 -0.763114 2.599031 0.515896 9 6 0 2.062123 -0.662066 -0.359766 10 1 0 2.564481 -1.255398 0.416151 11 1 0 1.553952 -1.255853 -1.131807 12 6 0 2.061388 0.664524 -0.359592 13 1 0 2.563090 1.258209 0.416479 14 1 0 1.552557 1.257951 -1.131476 15 1 0 0.004400 1.107896 1.301268 16 1 0 0.005777 -1.107658 1.301443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335612 0.000000 3 C 2.478642 3.008356 0.000000 4 C 1.449232 2.478642 1.335612 0.000000 5 H 1.105302 2.114838 3.404403 2.156480 0.000000 6 H 2.156480 3.404403 2.114838 1.105302 2.365884 7 H 3.474506 4.104284 1.097722 2.130205 4.286634 8 H 2.130205 1.097722 4.104284 3.474506 2.464798 9 C 3.783321 3.637415 3.039637 3.520033 4.635105 10 H 4.525675 4.284211 3.284956 4.103417 5.479336 11 H 3.715751 3.952632 2.839279 3.188090 4.437494 12 C 3.520148 3.039707 3.637326 3.783335 4.283296 13 H 4.103634 3.285183 4.283988 4.525672 4.906945 14 H 3.188192 2.839128 3.952682 3.715893 3.707538 15 H 2.143164 1.098205 2.805572 2.793565 3.115335 16 H 2.793564 2.805571 1.098205 2.143163 3.866142 6 7 8 9 10 6 H 0.000000 7 H 2.464798 0.000000 8 H 4.286634 5.198903 0.000000 9 C 4.283095 3.533498 4.402670 0.000000 10 H 4.906586 3.587252 5.093080 1.098387 0.000000 11 H 3.707309 3.142571 4.789974 1.098576 1.848606 12 C 4.635132 4.402539 3.533640 1.326590 2.130958 13 H 5.479359 5.092764 3.587663 2.130958 2.513607 14 H 4.437721 4.790054 3.142398 2.131117 3.120266 15 H 3.866142 3.866242 1.851856 3.182141 3.594802 16 H 3.115334 1.851856 3.866241 2.680806 2.711555 11 12 13 14 15 11 H 0.000000 12 C 2.131116 0.000000 13 H 3.120266 1.098387 0.000000 14 H 2.513805 1.098576 1.848606 0.000000 15 H 3.729380 2.680715 2.711520 2.887482 0.000000 16 H 2.887821 3.182012 3.594487 3.729307 2.215555 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1563136 2.3601196 1.6957416 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1986629956 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.779324533792E-01 A.U. after 10 cycles Convg = 0.6542D-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=3.50D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.13D-09 Max=3.58D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000919753 0.000051748 0.000311365 2 6 -0.000288182 -0.000050717 -0.000392135 3 6 -0.000288381 0.000050270 -0.000392084 4 6 -0.000919766 -0.000052833 0.000311363 5 1 -0.000097750 -0.000015585 0.000117356 6 1 -0.000097784 0.000015482 0.000117350 7 1 -0.000029256 0.000003432 -0.000022899 8 1 -0.000029231 -0.000003473 -0.000022904 9 6 0.001149421 -0.000083805 0.000101762 10 1 0.000137075 0.000047641 -0.000140623 11 1 0.000057318 0.000048412 0.000157930 12 6 0.001149226 0.000085266 0.000101818 13 1 0.000137119 -0.000047421 -0.000140616 14 1 0.000057363 -0.000048384 0.000157931 15 1 -0.000008720 0.000017725 -0.000132809 16 1 -0.000008700 -0.000017759 -0.000132804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149421 RMS 0.000331530 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 7.98061 # 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 -1.469086 0.723708 -0.215851 2 6 0 -0.713216 1.503929 0.561123 3 6 0 -0.711305 -1.504701 0.561320 4 6 0 -1.468153 -0.725543 -0.215769 5 1 0 -2.172956 1.181437 -0.934722 6 1 0 -2.171411 -1.184261 -0.934609 7 1 0 -0.764846 -2.600001 0.511815 8 1 0 -0.768169 2.599153 0.511494 9 6 0 2.078561 -0.662036 -0.358180 10 1 0 2.598349 -1.255365 0.406233 11 1 0 1.552943 -1.255808 -1.118583 12 6 0 2.077825 0.664515 -0.358006 13 1 0 2.596955 1.258220 0.406562 14 1 0 1.551546 1.257904 -1.118252 15 1 0 0.010785 1.108191 1.285935 16 1 0 0.012163 -1.107948 1.286110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335580 0.000000 3 C 2.478717 3.008631 0.000000 4 C 1.449252 2.478717 1.335580 0.000000 5 H 1.105316 2.114803 3.404395 2.156436 0.000000 6 H 2.156436 3.404396 2.114804 1.105316 2.365699 7 H 3.474549 4.104551 1.097724 2.130167 4.286551 8 H 2.130167 1.097724 4.104551 3.474550 2.464728 9 C 3.811344 3.651102 3.055964 3.550140 4.669710 10 H 4.565934 4.313254 3.322654 4.147775 5.522818 11 H 3.723717 3.946269 2.830342 3.197386 4.456040 12 C 3.550252 3.056031 3.651014 3.811358 4.320758 13 H 4.147987 3.322875 4.313035 4.565930 4.955501 14 H 3.197485 2.830190 3.946320 3.723858 3.729805 15 H 2.143177 1.098244 2.806009 2.793735 3.115351 16 H 2.793734 2.806009 1.098243 2.143177 3.866281 6 7 8 9 10 6 H 0.000000 7 H 2.464728 0.000000 8 H 4.286551 5.199155 0.000000 9 C 4.320561 3.549304 4.415377 0.000000 10 H 4.955151 3.623571 5.118773 1.098429 0.000000 11 H 3.729581 3.136430 4.785962 1.098659 1.848766 12 C 4.669737 4.415249 3.549441 1.326552 2.130950 13 H 5.522841 5.118462 3.623972 2.130950 2.513586 14 H 4.456265 4.786044 3.136255 2.131108 3.120316 15 H 3.866281 3.866724 1.851890 3.180018 3.613276 16 H 3.115350 1.851890 3.866723 2.678158 2.735740 11 12 13 14 15 11 H 0.000000 12 C 2.131108 0.000000 13 H 3.120316 1.098429 0.000000 14 H 2.513712 1.098659 1.848767 0.000000 15 H 3.707890 2.678067 2.735705 2.859453 0.000000 16 H 2.859793 3.179891 3.612965 3.707818 2.216140 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1700571 2.3291825 1.6773488 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0317448896 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.777454341122E-01 A.U. after 10 cycles Convg = 0.6293D-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=3.57D-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 -0.000881215 0.000054726 0.000308665 2 6 -0.000265065 -0.000055236 -0.000404046 3 6 -0.000265254 0.000054819 -0.000404021 4 6 -0.000881246 -0.000055765 0.000308682 5 1 -0.000091219 -0.000015965 0.000118040 6 1 -0.000091253 0.000015876 0.000118046 7 1 -0.000026215 0.000003560 -0.000024251 8 1 -0.000026188 -0.000003596 -0.000024258 9 6 0.001089791 -0.000105096 0.000115580 10 1 0.000122017 0.000059940 -0.000168219 11 1 0.000062406 0.000060773 0.000187570 12 6 0.001089563 0.000106487 0.000115616 13 1 0.000122075 -0.000059728 -0.000168218 14 1 0.000062466 -0.000060752 0.000187563 15 1 -0.000010340 0.000017489 -0.000133370 16 1 -0.000010324 -0.000017531 -0.000133380 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089791 RMS 0.000319829 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 8.23003 # 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 -1.482500 0.723710 -0.211665 2 6 0 -0.716719 1.504046 0.555374 3 6 0 -0.714809 -1.504824 0.555571 4 6 0 -1.481568 -0.725561 -0.211582 5 1 0 -2.196030 1.181342 -0.921030 6 1 0 -2.194489 -1.184192 -0.920915 7 1 0 -0.769517 -2.600114 0.507092 8 1 0 -0.772836 2.599260 0.506770 9 6 0 2.094576 -0.662009 -0.356365 10 1 0 2.633480 -1.255344 0.394760 11 1 0 1.549826 -1.255752 -1.103349 12 6 0 2.093838 0.664509 -0.356191 13 1 0 2.632084 1.258245 0.395090 14 1 0 1.548426 1.257842 -1.103018 15 1 0 0.017277 1.108451 1.270201 16 1 0 0.018655 -1.108204 1.270375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335550 0.000000 3 C 2.478782 3.008870 0.000000 4 C 1.449271 2.478782 1.335550 0.000000 5 H 1.105329 2.114773 3.404387 2.156398 0.000000 6 H 2.156398 3.404387 2.114773 1.105329 2.365534 7 H 3.474588 4.104784 1.097727 2.130131 4.286477 8 H 2.130131 1.097727 4.104784 3.474588 2.464667 9 C 3.838831 3.664211 3.071581 3.579638 4.703838 10 H 4.607135 4.343255 3.361420 4.193083 5.567128 11 H 3.729392 3.937648 2.818266 3.204013 4.472595 12 C 3.579746 3.071645 3.664125 3.838845 4.357652 13 H 4.193289 3.361635 4.343040 4.607132 5.004874 14 H 3.204110 2.818114 3.937699 3.729532 3.749657 15 H 2.143194 1.098282 2.806395 2.793889 3.115371 16 H 2.793889 2.806395 1.098282 2.143194 3.866407 6 7 8 9 10 6 H 0.000000 7 H 2.464667 0.000000 8 H 4.286477 5.199375 0.000000 9 C 4.357461 3.564385 4.427519 0.000000 10 H 5.004533 3.660795 5.145241 1.098478 0.000000 11 H 3.749439 3.127328 4.779995 1.098758 1.848956 12 C 4.703866 4.427395 3.564517 1.326518 2.130956 13 H 5.567151 5.144936 3.661184 2.130956 2.513590 14 H 4.472818 4.780077 3.127152 2.131102 3.120382 15 H 3.866408 3.867149 1.851922 3.177329 3.632967 16 H 3.115370 1.851921 3.867148 2.674849 2.761460 11 12 13 14 15 11 H 0.000000 12 C 2.131102 0.000000 13 H 3.120382 1.098478 0.000000 14 H 2.513594 1.098758 1.848957 0.000000 15 H 3.684007 2.674761 2.761426 2.828234 0.000000 16 H 2.828572 3.177202 3.632659 3.683934 2.216656 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1845753 2.2996586 1.6595783 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8742707784 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.775632158053E-01 A.U. after 10 cycles Convg = 0.6254D-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=3.55D-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 -0.000843714 0.000056828 0.000304653 2 6 -0.000246661 -0.000058597 -0.000412417 3 6 -0.000246839 0.000058207 -0.000412420 4 6 -0.000843757 -0.000057826 0.000304686 5 1 -0.000085054 -0.000016104 0.000117630 6 1 -0.000085088 0.000016027 0.000117652 7 1 -0.000023627 0.000003617 -0.000025417 8 1 -0.000023600 -0.000003650 -0.000025423 9 6 0.001035665 -0.000130193 0.000127114 10 1 0.000103112 0.000074462 -0.000199786 11 1 0.000072386 0.000075332 0.000220615 12 6 0.001035413 0.000131511 0.000127132 13 1 0.000103187 -0.000074255 -0.000199793 14 1 0.000072462 -0.000075311 0.000220598 15 1 -0.000011950 0.000016978 -0.000132398 16 1 -0.000011935 -0.000017027 -0.000132425 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035665 RMS 0.000309852 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 8.47944 # 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 -1.495685 0.723711 -0.207471 2 6 0 -0.720026 1.504146 0.549427 3 6 0 -0.718118 -1.504929 0.549623 4 6 0 -1.494755 -0.725578 -0.207388 5 1 0 -2.218730 1.181258 -0.907207 6 1 0 -2.217194 -1.184133 -0.907090 7 1 0 -0.773849 -2.600212 0.502096 8 1 0 -0.777163 2.599351 0.501773 9 6 0 2.110181 -0.661984 -0.354359 10 1 0 2.669803 -1.255334 0.381527 11 1 0 1.544702 -1.255681 -1.085986 12 6 0 2.109442 0.664504 -0.354186 13 1 0 2.668403 1.258284 0.381856 14 1 0 1.543301 1.257762 -1.085656 15 1 0 0.023705 1.108675 1.254247 16 1 0 0.025086 -1.108423 1.254418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335522 0.000000 3 C 2.478838 3.009076 0.000000 4 C 1.449289 2.478838 1.335522 0.000000 5 H 1.105339 2.114746 3.404378 2.156365 0.000000 6 H 2.156365 3.404378 2.114746 1.105339 2.365391 7 H 3.474621 4.104983 1.097729 2.130099 4.286412 8 H 2.130099 1.097729 4.104983 3.474621 2.464615 9 C 3.865746 3.676822 3.086586 3.608491 4.737367 10 H 4.649175 4.374227 3.401258 4.239222 5.612091 11 H 3.732792 3.926859 2.803158 3.207997 4.487099 12 C 3.608596 3.086650 3.676738 3.865761 4.393853 13 H 4.239422 3.401468 4.374016 4.649172 5.054868 14 H 3.208091 2.803007 3.926909 3.732931 3.767038 15 H 2.143213 1.098319 2.806728 2.794026 3.115392 16 H 2.794025 2.806728 1.098319 2.143213 3.866519 6 7 8 9 10 6 H 0.000000 7 H 2.464615 0.000000 8 H 4.286412 5.199563 0.000000 9 C 4.393668 3.578808 4.439146 0.000000 10 H 5.054536 3.698914 5.172488 1.098531 0.000000 11 H 3.766827 3.115356 4.772139 1.098872 1.849175 12 C 4.737398 4.439026 3.578936 1.326488 2.130975 13 H 5.612115 5.172190 3.699292 2.130975 2.513619 14 H 4.487322 4.772222 3.115180 2.131097 3.120463 15 H 3.866519 3.867514 1.851950 3.174308 3.654041 16 H 3.115392 1.851950 3.867514 2.671160 2.788915 11 12 13 14 15 11 H 0.000000 12 C 2.131097 0.000000 13 H 3.120463 1.098531 0.000000 14 H 2.513444 1.098873 1.849175 0.000000 15 H 3.657910 2.671075 2.788885 2.794020 0.000000 16 H 2.794353 3.174179 3.653737 3.657835 2.217098 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1997724 2.2714518 1.6424101 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7257749432 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.773851697618E-01 A.U. after 10 cycles Convg = 0.6350D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.97D-02 Max=2.68D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.66D-03 Max=3.33D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.58D-04 Max=2.85D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.75D-05 Max=2.58D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.80D-06 Max=2.45D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.04D-07 Max=2.89D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.80D-08 Max=3.44D-07 LinEq1: Iter= 8 NonCon= 0 RMS=5.98D-09 Max=3.53D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.37 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 -0.000807138 0.000057763 0.000298745 2 6 -0.000233717 -0.000060504 -0.000415785 3 6 -0.000233873 0.000060137 -0.000415827 4 6 -0.000807200 -0.000058723 0.000298803 5 1 -0.000079358 -0.000015929 0.000115780 6 1 -0.000079390 0.000015865 0.000115818 7 1 -0.000021550 0.000003590 -0.000026313 8 1 -0.000021523 -0.000003619 -0.000026320 9 6 0.000987675 -0.000158420 0.000135567 10 1 0.000079867 0.000090853 -0.000234057 11 1 0.000087845 0.000091666 0.000255535 12 6 0.000987407 0.000159676 0.000135559 13 1 0.000079963 -0.000090663 -0.000234076 14 1 0.000087940 -0.000091635 0.000255501 15 1 -0.000013480 0.000016121 -0.000129440 16 1 -0.000013468 -0.000016175 -0.000129489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987675 RMS 0.000301624 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 8.72886 # 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 -1.508605 0.723713 -0.203303 2 6 0 -0.723224 1.504229 0.543370 3 6 0 -0.721317 -1.505017 0.543565 4 6 0 -1.507678 -0.725595 -0.203218 5 1 0 -2.240905 1.181184 -0.893409 6 1 0 -2.239376 -1.184084 -0.893287 7 1 0 -0.777913 -2.600294 0.496890 8 1 0 -0.781222 2.599426 0.496567 9 6 0 2.125427 -0.661961 -0.352220 10 1 0 2.707166 -1.255337 0.366374 11 1 0 1.537838 -1.255595 -1.066459 12 6 0 2.124687 0.664500 -0.352047 13 1 0 2.705764 1.258338 0.366701 14 1 0 1.536434 1.257664 -1.066132 15 1 0 0.029860 1.108860 1.238302 16 1 0 0.031245 -1.108604 1.238467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335496 0.000000 3 C 2.478885 3.009247 0.000000 4 C 1.449308 2.478886 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 2.365268 7 H 3.474651 4.105150 1.097730 2.130072 4.286356 8 H 2.130072 1.097730 4.105150 3.474651 2.464572 9 C 3.892102 3.689075 3.101149 3.636716 4.770212 10 H 4.691896 4.406144 3.442126 4.286020 5.657481 11 H 3.734101 3.914151 2.785349 3.209556 4.499637 12 C 3.636818 3.101212 3.688992 3.892118 4.429269 13 H 4.286214 3.442329 4.405938 4.691895 5.105229 14 H 3.209649 2.785201 3.914201 3.734240 3.782060 15 H 2.143231 1.098354 2.807006 2.794142 3.115413 16 H 2.794141 2.807006 1.098354 2.143231 3.866613 6 7 8 9 10 6 H 0.000000 7 H 2.464572 0.000000 8 H 4.286357 5.199721 0.000000 9 C 4.429094 3.592702 4.450359 0.000000 10 H 5.104909 3.737876 5.200481 1.098586 0.000000 11 H 3.781857 3.100803 4.762591 1.099000 1.849416 12 C 4.770246 4.450242 3.592825 1.326461 2.131005 13 H 5.657508 5.200191 3.738242 2.131005 2.513675 14 H 4.499861 4.762675 3.100627 2.131089 3.120554 15 H 3.866613 3.867817 1.851975 3.171272 3.676636 16 H 3.115412 1.851975 3.867817 2.667465 2.818266 11 12 13 14 15 11 H 0.000000 12 C 2.131089 0.000000 13 H 3.120553 1.098586 0.000000 14 H 2.513259 1.099000 1.849416 0.000000 15 H 3.629954 2.667389 2.818242 2.757231 0.000000 16 H 2.757555 3.171140 3.676335 3.629875 2.217465 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2155018 2.2443973 1.6257924 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.5851710434 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.772109229237E-01 A.U. after 10 cycles Convg = 0.8288D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.95D-02 Max=2.66D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.65D-03 Max=3.30D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.57D-04 Max=2.84D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.74D-05 Max=2.57D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.79D-06 Max=2.44D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.01D-07 Max=2.88D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.83D-08 Max=3.43D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.02D-09 Max=3.51D-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 -0.000771342 0.000057274 0.000290309 2 6 -0.000227095 -0.000060710 -0.000412384 3 6 -0.000227221 0.000060363 -0.000412473 4 6 -0.000771422 -0.000058201 0.000290398 5 1 -0.000074195 -0.000015382 0.000112162 6 1 -0.000074224 0.000015330 0.000112221 7 1 -0.000020064 0.000003469 -0.000026817 8 1 -0.000020037 -0.000003496 -0.000026825 9 6 0.000946590 -0.000188218 0.000139932 10 1 0.000052366 0.000108262 -0.000268663 11 1 0.000108772 0.000108816 0.000289645 12 6 0.000946321 0.000189420 0.000139894 13 1 0.000052481 -0.000108097 -0.000268698 14 1 0.000108883 -0.000108766 0.000289593 15 1 -0.000014910 0.000014868 -0.000124110 16 1 -0.000014904 -0.000014930 -0.000124184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946590 RMS 0.000294997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 8.97829 # 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 -1.521247 0.723715 -0.199194 2 6 0 -0.726428 1.504294 0.537311 3 6 0 -0.724521 -1.505088 0.537505 4 6 0 -1.520322 -0.725611 -0.199108 5 1 0 -2.262420 1.181122 -0.879811 6 1 0 -2.260899 -1.184045 -0.879683 7 1 0 -0.781813 -2.600360 0.491561 8 1 0 -0.785117 2.599487 0.491237 9 6 0 2.140415 -0.661938 -0.350021 10 1 0 2.745337 -1.255350 0.349222 11 1 0 1.529683 -1.255491 -1.044859 12 6 0 2.139674 0.664497 -0.349850 13 1 0 2.743933 1.258404 0.349545 14 1 0 1.528279 1.257545 -1.044536 15 1 0 0.035499 1.109005 1.222632 16 1 0 0.036891 -1.108745 1.222790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335471 0.000000 3 C 2.478923 3.009383 0.000000 4 C 1.449326 2.478923 1.335471 0.000000 5 H 1.105349 2.114698 3.404356 2.156315 0.000000 6 H 2.156315 3.404356 2.114698 1.105349 2.365167 7 H 3.474677 4.105283 1.097732 2.130048 4.286311 8 H 2.130048 1.097732 4.105283 3.474677 2.464540 9 C 3.917978 3.701177 3.115520 3.664400 4.802343 10 H 4.735103 4.438937 3.483925 4.333259 5.703029 11 H 3.733708 3.899963 2.765431 3.209143 4.510473 12 C 3.664498 3.115583 3.701096 3.917997 4.463876 13 H 4.333448 3.484125 4.438738 4.735104 5.155663 14 H 3.209235 2.765290 3.900014 3.733849 3.795046 15 H 2.143245 1.098386 2.807225 2.794234 3.115430 16 H 2.794234 2.807225 1.098386 2.143245 3.866685 6 7 8 9 10 6 H 0.000000 7 H 2.464540 0.000000 8 H 4.286312 5.199848 0.000000 9 C 4.463710 3.606266 4.461317 0.000000 10 H 5.155356 3.777578 5.229153 1.098639 0.000000 11 H 3.794852 3.084197 4.751709 1.099135 1.849669 12 C 4.802382 4.461205 3.606386 1.326435 2.131042 13 H 5.703061 5.228873 3.777933 2.131042 2.513754 14 H 4.510700 4.751795 3.084025 2.131075 3.120646 15 H 3.866685 3.868055 1.851996 3.168619 3.700843 16 H 3.115430 1.851996 3.868055 2.664241 2.849612 11 12 13 14 15 11 H 0.000000 12 C 2.131075 0.000000 13 H 3.120646 1.098639 0.000000 14 H 2.513036 1.099135 1.849670 0.000000 15 H 3.600686 2.664177 2.849599 2.718549 0.000000 16 H 2.718858 3.168482 3.700544 3.600602 2.217750 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2315629 2.2182485 1.6096342 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4506035409 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.770404658921E-01 A.U. after 10 cycles Convg = 0.7831D-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=5.85D-08 Max=3.41D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.06D-09 Max=3.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.47 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 -0.000736158 0.000055203 0.000278765 2 6 -0.000227528 -0.000059102 -0.000400421 3 6 -0.000227621 0.000058768 -0.000400560 4 6 -0.000736254 -0.000056100 0.000278884 5 1 -0.000069574 -0.000014441 0.000106556 6 1 -0.000069596 0.000014400 0.000106637 7 1 -0.000019251 0.000003259 -0.000026772 8 1 -0.000019226 -0.000003284 -0.000026780 9 6 0.000913134 -0.000217044 0.000139123 10 1 0.000021594 0.000125271 -0.000300123 11 1 0.000134153 0.000125242 0.000319200 12 6 0.000912871 0.000218201 0.000139057 13 1 0.000021728 -0.000125142 -0.000300180 14 1 0.000134279 -0.000125161 0.000319125 15 1 -0.000016275 0.000013230 -0.000116208 16 1 -0.000016276 -0.000013299 -0.000116304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913134 RMS 0.000289542 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 = 9.22772 # 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 -1.533622 0.723717 -0.195179 2 6 0 -0.729782 1.504341 0.531377 3 6 0 -0.727876 -1.505141 0.531568 4 6 0 -1.532700 -0.725628 -0.195091 5 1 0 -2.283168 1.181071 -0.866601 6 1 0 -2.281658 -1.184017 -0.866463 7 1 0 -0.785686 -2.600411 0.486216 8 1 0 -0.788985 2.599532 0.485891 9 6 0 2.155297 -0.661917 -0.347853 10 1 0 2.784010 -1.255371 0.330112 11 1 0 1.520870 -1.255371 -1.021433 12 6 0 2.154556 0.664494 -0.347686 13 1 0 2.782605 1.258479 0.330430 14 1 0 1.519467 1.257410 -1.021117 15 1 0 0.040361 1.109105 1.207528 16 1 0 0.041761 -1.108843 1.207675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335446 0.000000 3 C 2.478950 3.009483 0.000000 4 C 1.449345 2.478951 1.335446 0.000000 5 H 1.105350 2.114676 3.404342 2.156300 0.000000 6 H 2.156300 3.404342 2.114676 1.105350 2.365088 7 H 3.474699 4.105382 1.097732 2.130029 4.286278 8 H 2.130029 1.097732 4.105382 3.474699 2.464518 9 C 3.943528 3.713409 3.130031 3.691709 4.833806 10 H 4.778563 4.472500 3.526515 4.380691 5.748449 11 H 3.732212 3.884929 2.744277 3.207454 4.520059 12 C 3.691804 3.130096 3.713329 3.943549 4.497724 13 H 4.380874 3.526712 4.472307 4.778568 5.205856 14 H 3.207546 2.744145 3.884979 3.732355 3.806539 15 H 2.143253 1.098414 2.807382 2.794299 3.115442 16 H 2.794299 2.807382 1.098414 2.143253 3.866733 6 7 8 9 10 6 H 0.000000 7 H 2.464518 0.000000 8 H 4.286278 5.199944 0.000000 9 C 4.497568 3.619781 4.472245 0.000000 10 H 5.205562 3.817882 5.258406 1.098683 0.000000 11 H 3.806354 3.066323 4.740014 1.099271 1.849918 12 C 4.833851 4.472138 3.619897 1.326411 2.131081 13 H 5.748487 5.258137 3.818226 2.131081 2.513851 14 H 4.520291 4.740102 3.066156 2.131051 3.120730 15 H 3.866733 3.868224 1.852011 3.166810 3.726690 16 H 3.115442 1.852011 3.868224 2.662038 2.882970 11 12 13 14 15 11 H 0.000000 12 C 2.131051 0.000000 13 H 3.120730 1.098683 0.000000 14 H 2.512781 1.099271 1.849919 0.000000 15 H 3.570844 2.661989 2.882970 2.678918 0.000000 16 H 2.679208 3.166666 3.726392 3.570753 2.217949 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2477026 2.1926796 1.5938047 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3194142877 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.768742096685E-01 A.U. after 10 cycles Convg = 0.8831D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.93D-02 Max=2.61D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.62D-03 Max=3.25D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.55D-04 Max=2.82D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.72D-05 Max=2.56D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.78D-06 Max=2.42D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.95D-07 Max=2.95D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.88D-08 Max=3.39D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.09D-09 Max=3.47D-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 -0.000701449 0.000051535 0.000263723 2 6 -0.000235219 -0.000055742 -0.000378560 3 6 -0.000235278 0.000055411 -0.000378749 4 6 -0.000701559 -0.000052403 0.000263871 5 1 -0.000065440 -0.000013130 0.000098925 6 1 -0.000065457 0.000013098 0.000099025 7 1 -0.000019166 0.000002978 -0.000026019 8 1 -0.000019142 -0.000003002 -0.000026028 9 6 0.000887597 -0.000241563 0.000132247 10 1 -0.000010312 0.000139984 -0.000324264 11 1 0.000161698 0.000138962 0.000339958 12 6 0.000887358 0.000242685 0.000132149 13 1 -0.000010167 -0.000139899 -0.000324342 14 1 0.000161833 -0.000138842 0.000339861 15 1 -0.000017645 0.000011287 -0.000105840 16 1 -0.000017651 -0.000011359 -0.000105957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887597 RMS 0.000284513 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 = 9.47715 # 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 -1.545764 0.723719 -0.191291 2 6 0 -0.733449 1.504369 0.525702 3 6 0 -0.731541 -1.505175 0.525890 4 6 0 -1.544846 -0.725644 -0.191200 5 1 0 -2.303078 1.181032 -0.853964 6 1 0 -2.301580 -1.184000 -0.853816 7 1 0 -0.789698 -2.600445 0.480985 8 1 0 -0.792992 2.599560 0.480659 9 6 0 2.170265 -0.661895 -0.345821 10 1 0 2.822824 -1.255397 0.309231 11 1 0 1.512162 -1.255242 -0.996599 12 6 0 2.169525 0.664492 -0.345657 13 1 0 2.821420 1.258560 0.309542 14 1 0 1.510760 1.257264 -0.996289 15 1 0 0.044186 1.109159 1.193277 16 1 0 0.045596 -1.108896 1.193411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335422 0.000000 3 C 2.478967 3.009545 0.000000 4 C 1.449364 2.478967 1.335422 0.000000 5 H 1.105349 2.114655 3.404326 2.156290 0.000000 6 H 2.156290 3.404326 2.114655 1.105349 2.365032 7 H 3.474718 4.105444 1.097732 2.130014 4.286255 8 H 2.130014 1.097732 4.105444 3.474718 2.464508 9 C 3.968965 3.726099 3.145073 3.718874 4.864709 10 H 4.822031 4.506689 3.569711 4.428048 5.793451 11 H 3.730378 3.869835 2.722984 3.205376 4.528999 12 C 3.718966 3.145142 3.726021 3.968990 4.530934 13 H 4.428226 3.569907 4.506503 4.822042 5.255496 14 H 3.205469 2.722865 3.869885 3.730525 3.817254 15 H 2.143253 1.098437 2.807472 2.794334 3.115447 16 H 2.794334 2.807472 1.098437 2.143253 3.866754 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 4.530789 3.633589 4.483420 0.000000 10 H 5.255215 3.858622 5.288119 1.098713 0.000000 11 H 3.817079 3.048177 4.728162 1.099396 1.850142 12 C 4.864764 4.483319 3.633702 1.326387 2.131115 13 H 5.793499 5.287862 3.858955 2.131115 2.513957 14 H 4.529239 4.728252 3.048017 2.131015 3.120794 15 H 3.866754 3.868318 1.852022 3.166334 3.754130 16 H 3.115448 1.852022 3.868318 2.661441 2.918258 11 12 13 14 15 11 H 0.000000 12 C 2.131016 0.000000 13 H 3.120795 1.098713 0.000000 14 H 2.512506 1.099396 1.850143 0.000000 15 H 3.541313 2.661412 2.918276 2.639503 0.000000 16 H 2.639768 3.166182 3.753834 3.541215 2.218055 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2636259 2.1673146 1.5781463 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1883170804 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.767129236948E-01 A.U. after 10 cycles Convg = 0.8906D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.91D-02 Max=2.59D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.62D-03 Max=3.22D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.54D-04 Max=2.81D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.71D-05 Max=2.56D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.78D-06 Max=2.40D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.96D-07 Max=2.98D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.91D-08 Max=3.37D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-09 Max=3.45D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000667157 0.000046416 0.000245162 2 6 -0.000249342 -0.000050878 -0.000346600 3 6 -0.000249374 0.000050545 -0.000346830 4 6 -0.000667279 -0.000047257 0.000245335 5 1 -0.000061731 -0.000011518 0.000089482 6 1 -0.000061742 0.000011494 0.000089600 7 1 -0.000019795 0.000002652 -0.000024449 8 1 -0.000019774 -0.000002678 -0.000024457 9 6 0.000869368 -0.000258305 0.000118980 10 1 -0.000040175 0.000150352 -0.000337176 11 1 0.000187919 0.000147968 0.000348311 12 6 0.000869156 0.000259403 0.000118858 13 1 -0.000040025 -0.000150315 -0.000337276 14 1 0.000188055 -0.000147806 0.000348197 15 1 -0.000019046 0.000009184 -0.000093502 16 1 -0.000019057 -0.000009259 -0.000093634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869368 RMS 0.000278973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 9.72658 # 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 -1.557720 0.723722 -0.187562 2 6 0 -0.737587 1.504376 0.520424 3 6 0 -0.735678 -1.505188 0.520608 4 6 0 -1.556805 -0.725661 -0.187469 5 1 0 -2.322106 1.181006 -0.842078 6 1 0 -2.320622 -1.183994 -0.841916 7 1 0 -0.794027 -2.600461 0.476013 8 1 0 -0.797316 2.599569 0.475686 9 6 0 2.185523 -0.661873 -0.344028 10 1 0 2.861396 -1.255421 0.286915 11 1 0 1.504350 -1.255110 -0.970908 12 6 0 2.184783 0.664489 -0.343869 13 1 0 2.859994 1.258638 0.287218 14 1 0 1.502951 1.257117 -0.970608 15 1 0 0.046749 1.109163 1.180140 16 1 0 0.048170 -1.108900 1.180258 --------------------------------------------------------------------- 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 3.474730 4.105465 1.097732 2.130003 4.286244 8 H 2.130003 1.097732 4.105465 3.474731 2.464510 9 C 3.994524 3.739583 3.161043 3.746144 4.895200 10 H 4.865256 4.541331 3.613301 4.475063 5.837765 11 H 3.729032 3.855531 2.702755 3.203867 4.537954 12 C 3.746234 3.161116 3.739507 3.994554 4.563667 13 H 4.475237 3.613497 4.541153 4.865273 5.304291 14 H 3.203962 2.702651 3.855582 3.729185 3.827973 15 H 2.143244 1.098454 2.807491 2.794337 3.115446 16 H 2.794337 2.807491 1.098454 2.143244 3.866746 6 7 8 9 10 6 H 0.000000 7 H 2.464510 0.000000 8 H 4.286244 5.200031 0.000000 9 C 4.563534 3.648055 4.495138 0.000000 10 H 5.304025 3.899616 5.318153 1.098723 0.000000 11 H 3.827807 3.030855 4.716869 1.099502 1.850322 12 C 4.895265 4.495043 3.648166 1.326363 2.131137 13 H 5.837823 5.317909 3.899940 2.131138 2.514059 14 H 4.538204 4.716961 3.030704 2.130969 3.120830 15 H 3.866746 3.868334 1.852029 3.167651 3.783034 16 H 3.115446 1.852029 3.868334 2.662998 2.955296 11 12 13 14 15 11 H 0.000000 12 C 2.130969 0.000000 13 H 3.120830 1.098723 0.000000 14 H 2.512228 1.099502 1.850323 0.000000 15 H 3.513032 2.662992 2.955335 2.601563 0.000000 16 H 2.601798 3.167489 3.782739 3.512926 2.218063 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2790177 2.1417879 1.5625028 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.0538518737 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.765575184554E-01 A.U. after 10 cycles Convg = 0.8348D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.90D-02 Max=2.57D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.66D-03 Max=3.20D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.53D-04 Max=2.79D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.70D-05 Max=2.55D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.77D-06 Max=2.39D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.98D-07 Max=3.01D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.93D-08 Max=3.35D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.14D-09 Max=3.44D-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 -0.000633336 0.000040168 0.000223580 2 6 -0.000267708 -0.000044928 -0.000306089 3 6 -0.000267721 0.000044583 -0.000306347 4 6 -0.000633473 -0.000040978 0.000223775 5 1 -0.000058388 -0.000009720 0.000078738 6 1 -0.000058394 0.000009700 0.000078865 7 1 -0.000021005 0.000002311 -0.000022075 8 1 -0.000020983 -0.000002338 -0.000022084 9 6 0.000856458 -0.000264708 0.000100022 10 1 -0.000064436 0.000154763 -0.000336598 11 1 0.000208868 0.000150882 0.000342706 12 6 0.000856271 0.000265791 0.000099884 13 1 -0.000064290 -0.000154769 -0.000336712 14 1 0.000208999 -0.000150682 0.000342586 15 1 -0.000020423 0.000007105 -0.000080056 16 1 -0.000020438 -0.000007180 -0.000080195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856458 RMS 0.000272090 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 = 9.97599 # 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 -1.569527 0.723725 -0.184026 2 6 0 -0.742325 1.504360 0.515661 3 6 0 -0.740415 -1.505179 0.515840 4 6 0 -1.568616 -0.725677 -0.183929 5 1 0 -2.340233 1.180993 -0.831091 6 1 0 -2.338763 -1.184000 -0.830914 7 1 0 -0.798831 -2.600456 0.471447 8 1 0 -0.802114 2.599557 0.471120 9 6 0 2.201233 -0.661851 -0.342565 10 1 0 2.899370 -1.255436 0.263597 11 1 0 1.498108 -1.254987 -0.944965 12 6 0 2.200495 0.664487 -0.342410 13 1 0 2.897970 1.258708 0.263891 14 1 0 1.496711 1.256980 -0.944675 15 1 0 0.047896 1.109115 1.168317 16 1 0 0.049329 -1.108855 1.168418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335372 0.000000 3 C 2.478962 3.009540 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 2.156294 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 4.105443 3.474737 2.464525 9 C 4.020396 3.754138 3.178263 3.773725 4.925408 10 H 4.908002 4.576238 3.657053 4.521485 5.881154 11 H 3.728903 3.842781 2.684686 3.203770 4.547508 12 C 3.773812 3.178342 3.754064 4.020431 4.596063 13 H 4.521655 3.657250 4.576068 4.908026 5.351990 14 H 3.203867 2.684597 3.842832 3.729061 3.839377 15 H 2.143225 1.098466 2.807436 2.794306 3.115439 16 H 2.794306 2.807436 1.098466 2.143226 3.866710 6 7 8 9 10 6 H 0.000000 7 H 2.464525 0.000000 8 H 4.286244 5.200014 0.000000 9 C 4.595943 3.663494 4.507655 0.000000 10 H 5.351738 3.940681 5.348367 1.098714 0.000000 11 H 3.839222 3.015367 4.706786 1.099583 1.850448 12 C 4.925485 4.507568 3.663603 1.326338 2.131144 13 H 5.881224 5.348136 3.940995 2.131145 2.514145 14 H 4.547767 4.706881 3.015225 2.130915 3.120835 15 H 3.866710 3.868267 1.852031 3.171111 3.813204 16 H 3.115439 1.852031 3.868268 2.667128 2.993814 11 12 13 14 15 11 H 0.000000 12 C 2.130915 0.000000 13 H 3.120835 1.098714 0.000000 14 H 2.511967 1.099583 1.850449 0.000000 15 H 3.486841 2.667147 2.993875 2.566255 0.000000 16 H 2.566458 3.170939 3.812909 3.486725 2.217970 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2935827 2.1158281 1.5467584 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9130965170 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.764087452064E-01 A.U. after 10 cycles Convg = 0.7527D-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=3.69D-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=3.42D-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 -0.000600085 0.000033288 0.000200068 2 6 -0.000287015 -0.000038430 -0.000260444 3 6 -0.000287024 0.000038067 -0.000260706 4 6 -0.000600227 -0.000034060 0.000200269 5 1 -0.000055357 -0.000007874 0.000067446 6 1 -0.000055359 0.000007856 0.000067574 7 1 -0.000022524 0.000001976 -0.000019095 8 1 -0.000022504 -0.000002006 -0.000019103 9 6 0.000845572 -0.000260422 0.000077300 10 1 -0.000080563 0.000152822 -0.000323273 11 1 0.000221663 0.000147688 0.000324774 12 6 0.000845398 0.000261494 0.000077159 13 1 -0.000080427 -0.000152861 -0.000323392 14 1 0.000221784 -0.000147465 0.000324659 15 1 -0.000021655 0.000005223 -0.000066550 16 1 -0.000021673 -0.000005296 -0.000066687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845572 RMS 0.000263494 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 = 10.22538 # 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 -1.581202 0.723727 -0.180711 2 6 0 -0.747728 1.504320 0.511496 3 6 0 -0.745818 -1.505147 0.511671 4 6 0 -1.580295 -0.725694 -0.180611 5 1 0 -2.357452 1.180993 -0.821104 6 1 0 -2.355997 -1.184019 -0.820912 7 1 0 -0.804212 -2.600429 0.467407 8 1 0 -0.807490 2.599522 0.467078 9 6 0 2.217479 -0.661828 -0.341488 10 1 0 2.936476 -1.255441 0.239706 11 1 0 1.493843 -1.254879 -0.919283 12 6 0 2.216742 0.664484 -0.341338 13 1 0 2.935077 1.258765 0.239991 14 1 0 1.492447 1.256861 -0.919001 15 1 0 0.047576 1.109017 1.157923 16 1 0 0.049021 -1.108761 1.158006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335348 0.000000 3 C 2.478939 3.009468 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 4.046677 3.769912 3.196905 3.801717 4.955403 10 H 4.950077 4.611237 3.700757 4.567112 5.923445 11 H 3.730452 3.832094 2.669521 3.205619 4.558024 12 C 3.801800 3.196988 3.769839 4.046717 4.628197 13 H 4.567278 3.700955 4.611075 4.950108 5.398410 14 H 3.205717 2.669446 3.832146 3.730615 3.851891 15 H 2.143200 1.098472 2.807307 2.794244 3.115428 16 H 2.794244 2.807308 1.098473 2.143200 3.866648 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 4.628090 3.680096 4.521131 0.000000 10 H 5.398173 3.981656 5.378635 1.098689 0.000000 11 H 3.851748 3.002410 4.698355 1.099639 1.850526 12 C 4.955491 4.521050 3.680202 1.326312 2.131136 13 H 5.923527 5.378418 3.981960 2.131136 2.514206 14 H 4.558293 4.698452 3.002277 2.130858 3.120814 15 H 3.866648 3.868119 1.852029 3.176886 3.844414 16 H 3.115428 1.852029 3.868120 2.674031 3.033510 11 12 13 14 15 11 H 0.000000 12 C 2.130859 0.000000 13 H 3.120814 1.098690 0.000000 14 H 2.511740 1.099640 1.850526 0.000000 15 H 3.463304 2.674074 3.033593 2.534388 0.000000 16 H 2.534559 3.176703 3.844119 3.463178 2.217778 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3070986 2.0893277 1.5308688 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7643762532 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.762669701964E-01 A.U. after 10 cycles Convg = 0.5687D-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=3.06D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.97D-08 Max=3.32D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.15D-09 Max=3.41D-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 -0.000567411 0.000026411 0.000176079 2 6 -0.000303860 -0.000031977 -0.000214101 3 6 -0.000303873 0.000031592 -0.000214347 4 6 -0.000567556 -0.000027140 0.000176276 5 1 -0.000052538 -0.000006127 0.000056448 6 1 -0.000052541 0.000006108 0.000056569 7 1 -0.000024021 0.000001664 -0.000015850 8 1 -0.000023999 -0.000001696 -0.000015861 9 6 0.000832999 -0.000248032 0.000053600 10 1 -0.000088594 0.000145887 -0.000301258 11 1 0.000226113 0.000140067 0.000299221 12 6 0.000832817 0.000249090 0.000053470 13 1 -0.000088471 -0.000145943 -0.000301370 14 1 0.000226225 -0.000139834 0.000299120 15 1 -0.000022637 0.000003652 -0.000053935 16 1 -0.000022653 -0.000003721 -0.000054062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832999 RMS 0.000253463 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 = 10.47476 # 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 -1.592736 0.723729 -0.177636 2 6 0 -0.753790 1.504257 0.507958 3 6 0 -0.751879 -1.505093 0.508129 4 6 0 -1.591833 -0.725709 -0.177533 5 1 0 -2.373774 1.181007 -0.812162 6 1 0 -2.372333 -1.184050 -0.811954 7 1 0 -0.810194 -2.600381 0.463954 8 1 0 -0.813466 2.599465 0.463624 9 6 0 2.234249 -0.661804 -0.340812 10 1 0 2.972579 -1.255433 0.215538 11 1 0 1.491626 -1.254788 -0.894144 12 6 0 2.233512 0.664482 -0.340666 13 1 0 2.971182 1.258809 0.215814 14 1 0 1.490231 1.256761 -0.893871 15 1 0 0.045844 1.108874 1.148975 16 1 0 0.047300 -1.108623 1.149041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335325 0.000000 3 C 2.478903 3.009350 0.000000 4 C 1.449439 2.478903 1.335325 0.000000 5 H 1.105327 2.114606 3.404239 2.156329 0.000000 6 H 2.156329 3.404239 2.114606 1.105327 2.365058 7 H 3.474726 4.105261 1.097729 2.129991 4.286275 8 H 2.129991 1.097729 4.105261 3.474726 2.464592 9 C 4.073345 3.786899 3.216954 3.830097 4.985178 10 H 4.991370 4.646205 3.744266 4.611830 5.964554 11 H 3.733792 3.823626 2.657505 3.209545 4.569589 12 C 3.830177 3.217041 3.786828 4.073390 4.660063 13 H 4.611991 3.744463 4.646050 4.991406 5.443468 14 H 3.209642 2.657444 3.823676 3.733959 3.865611 15 H 2.143170 1.098473 2.807110 2.794155 3.115416 16 H 2.794156 2.807111 1.098474 2.143170 3.866565 6 7 8 9 10 6 H 0.000000 7 H 2.464592 0.000000 8 H 4.286275 5.199847 0.000000 9 C 4.659969 3.697886 4.535589 0.000000 10 H 5.443246 4.022433 5.408875 1.098659 0.000000 11 H 3.865481 2.992228 4.691722 1.099680 1.850572 12 C 4.985277 4.535514 3.697988 1.326287 2.131117 13 H 5.964648 5.408671 4.022726 2.131117 2.514243 14 H 4.569866 4.691822 2.992101 2.130805 3.120779 15 H 3.866565 3.867897 1.852021 3.184946 3.876471 16 H 3.115416 1.852022 3.867897 2.683664 3.074124 11 12 13 14 15 11 H 0.000000 12 C 2.130805 0.000000 13 H 3.120780 1.098659 0.000000 14 H 2.511550 1.099680 1.850573 0.000000 15 H 3.442604 2.683729 3.074227 2.506261 0.000000 16 H 2.506401 3.184752 3.876174 3.442467 2.217497 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3194564 2.0623533 1.5148643 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6075628061 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.761321582696E-01 A.U. after 10 cycles Convg = 0.5611D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.86D-02 Max=2.50D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.74D-03 Max=3.15D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.50D-04 Max=2.75D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.68D-05 Max=2.53D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.77D-06 Max=2.45D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.03D-07 Max=3.07D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.98D-08 Max=3.31D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.15D-09 Max=3.40D-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 -0.000535192 0.000020143 0.000152977 2 6 -0.000315939 -0.000026061 -0.000170967 3 6 -0.000315962 0.000025659 -0.000171185 4 6 -0.000535341 -0.000020826 0.000153169 5 1 -0.000049783 -0.000004596 0.000046410 6 1 -0.000049788 0.000004575 0.000046522 7 1 -0.000025202 0.000001385 -0.000012716 8 1 -0.000025181 -0.000001419 -0.000012726 9 6 0.000815967 -0.000232268 0.000031642 10 1 -0.000091391 0.000136691 -0.000276397 11 1 0.000224959 0.000130810 0.000272006 12 6 0.000815764 0.000233306 0.000031531 13 1 -0.000091279 -0.000136751 -0.000276493 14 1 0.000225067 -0.000130583 0.000271925 15 1 -0.000023342 0.000002420 -0.000042793 16 1 -0.000023356 -0.000002484 -0.000042906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815967 RMS 0.000242721 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 = 10.72415 # 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 -1.604105 0.723731 -0.174814 2 6 0 -0.760445 1.504173 0.505031 3 6 0 -0.758534 -1.505018 0.505197 4 6 0 -1.603206 -0.725724 -0.174707 5 1 0 -2.389222 1.181033 -0.804258 6 1 0 -2.387795 -1.184092 -0.804033 7 1 0 -0.816732 -2.600314 0.461088 8 1 0 -0.819998 2.599389 0.460756 9 6 0 2.251458 -0.661781 -0.340512 10 1 0 3.007692 -1.255416 0.191184 11 1 0 1.491255 -1.254713 -0.869560 12 6 0 2.250720 0.664481 -0.340371 13 1 0 3.006294 1.258843 0.191453 14 1 0 1.489859 1.256679 -0.869293 15 1 0 0.042823 1.108693 1.141421 16 1 0 0.044290 -1.108449 1.141470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335305 0.000000 3 C 2.478856 3.009191 0.000000 4 C 1.449455 2.478856 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 4.105108 3.474709 2.464642 9 C 4.100300 3.804978 3.238259 3.858758 5.014671 10 H 5.031863 4.681098 3.787527 4.655623 6.004487 11 H 3.738738 3.817211 2.648426 3.215329 4.582054 12 C 3.858833 3.238348 3.804907 4.100349 4.691597 13 H 4.655778 3.787722 4.680949 5.031905 5.487175 14 H 3.215423 2.648375 3.817259 3.738907 3.880364 15 H 2.143138 1.098469 2.806856 2.794045 3.115404 16 H 2.794046 2.806857 1.098470 2.143139 3.866467 6 7 8 9 10 6 H 0.000000 7 H 2.464641 0.000000 8 H 4.286305 5.199704 0.000000 9 C 4.691517 3.716754 4.550945 0.000000 10 H 5.486969 4.062981 5.439062 1.098633 0.000000 11 H 3.880246 2.984639 4.686761 1.099712 1.850610 12 C 5.014781 4.550877 3.716851 1.326262 2.131093 13 H 6.004592 5.438871 4.063262 2.131094 2.514259 14 H 4.582339 4.686862 2.984517 2.130758 3.120745 15 H 3.866466 3.867612 1.852009 3.195117 3.909272 16 H 3.115404 1.852010 3.867613 2.695807 3.115509 11 12 13 14 15 11 H 0.000000 12 C 2.130759 0.000000 13 H 3.120745 1.098633 0.000000 14 H 2.511392 1.099712 1.850611 0.000000 15 H 3.424571 2.695893 3.115629 2.481690 0.000000 16 H 2.481802 3.194913 3.908973 3.424423 2.217143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3306573 2.0350898 1.4988239 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4437686455 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.760040270871E-01 A.U. after 10 cycles Convg = 0.5557D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.85D-02 Max=2.48D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.76D-03 Max=3.14D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.49D-04 Max=2.73D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.67D-05 Max=2.53D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.76D-06 Max=2.47D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.04D-07 Max=3.08D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.00D-08 Max=3.30D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.15D-09 Max=3.39D-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 -0.000503278 0.000014846 0.000131576 2 6 -0.000322587 -0.000020936 -0.000133179 3 6 -0.000322621 0.000020523 -0.000133366 4 6 -0.000503429 -0.000015482 0.000131757 5 1 -0.000046973 -0.000003330 0.000037641 6 1 -0.000046980 0.000003307 0.000037740 7 1 -0.000025933 0.000001142 -0.000009936 8 1 -0.000025912 -0.000001177 -0.000009947 9 6 0.000793502 -0.000217886 0.000013123 10 1 -0.000093084 0.000128101 -0.000253758 11 1 0.000222250 0.000122595 0.000247918 12 6 0.000793266 0.000218893 0.000013042 13 1 -0.000092979 -0.000128160 -0.000253835 14 1 0.000222354 -0.000122377 0.000247855 15 1 -0.000023794 0.000001484 -0.000033266 16 1 -0.000023804 -0.000001543 -0.000033365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793502 RMS 0.000232017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 10.97355 # 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 -1.615278 0.723732 -0.172248 2 6 0 -0.767607 1.504073 0.502672 3 6 0 -0.765696 -1.504928 0.502835 4 6 0 -1.614383 -0.725738 -0.172137 5 1 0 -2.403820 1.181068 -0.797361 6 1 0 -2.402408 -1.184142 -0.797121 7 1 0 -0.823746 -2.600232 0.458766 8 1 0 -0.827005 2.599297 0.458432 9 6 0 2.268992 -0.661758 -0.340544 10 1 0 3.041916 -1.255393 0.166546 11 1 0 1.492383 -1.254647 -0.845322 12 6 0 2.268253 0.664480 -0.340405 13 1 0 3.040516 1.258870 0.166809 14 1 0 1.490985 1.256609 -0.845061 15 1 0 0.038654 1.108486 1.135183 16 1 0 0.040131 -1.108250 1.135216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335288 0.000000 3 C 2.478801 3.009001 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 2.156392 3.404193 2.114619 1.105315 2.365211 7 H 3.474686 4.104924 1.097726 2.129994 4.286341 8 H 2.129994 1.097726 4.104924 3.474686 2.464698 9 C 4.127404 3.823973 3.260607 3.887552 5.043795 10 H 5.071605 4.715941 3.830570 4.698549 6.043302 11 H 3.744940 3.812503 2.641797 3.222564 4.595151 12 C 3.887622 3.260697 3.823903 4.127456 4.722705 13 H 4.698696 3.830761 4.715797 5.071650 5.529600 14 H 3.222655 2.641753 3.812547 3.745109 3.895830 15 H 2.143106 1.098461 2.806560 2.793922 3.115393 16 H 2.793922 2.806561 1.098461 2.143106 3.866359 6 7 8 9 10 6 H 0.000000 7 H 2.464698 0.000000 8 H 4.286341 5.199531 0.000000 9 C 4.722639 3.736523 4.567061 0.000000 10 H 5.529411 4.103331 5.469222 1.098615 0.000000 11 H 3.895727 2.979211 4.683186 1.099745 1.850656 12 C 5.043914 4.566999 3.736614 1.326239 2.131072 13 H 6.043416 5.469042 4.103597 2.131072 2.514263 14 H 4.595440 4.683286 2.979091 2.130719 3.120719 15 H 3.866358 3.867282 1.851992 3.207170 3.942812 16 H 3.115394 1.851992 3.867282 2.710175 3.157640 11 12 13 14 15 11 H 0.000000 12 C 2.130719 0.000000 13 H 3.120719 1.098615 0.000000 14 H 2.511256 1.099745 1.850657 0.000000 15 H 3.408831 2.710279 3.157774 2.460197 0.000000 16 H 2.460285 3.206955 3.942509 3.408670 2.216737 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3407675 2.0077597 1.4828410 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2747034531 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.758822172814E-01 A.U. after 10 cycles Convg = 0.6400D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.83D-02 Max=2.46D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.78D-03 Max=3.14D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.49D-04 Max=2.72D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.67D-05 Max=2.52D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.76D-06 Max=2.49D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.04D-07 Max=3.09D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.01D-08 Max=3.29D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.15D-09 Max=3.38D-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 -0.000471609 0.000010563 0.000112033 2 6 -0.000324419 -0.000016604 -0.000100981 3 6 -0.000324460 0.000016188 -0.000101137 4 6 -0.000471759 -0.000011151 0.000112205 5 1 -0.000044042 -0.000002321 0.000030093 6 1 -0.000044054 0.000002296 0.000030183 7 1 -0.000026214 0.000000931 -0.000007593 8 1 -0.000026192 -0.000000966 -0.000007605 9 6 0.000766167 -0.000207926 -0.000001543 10 1 -0.000097043 0.000122007 -0.000236014 11 1 0.000221337 0.000117049 0.000229262 12 6 0.000765891 0.000208893 -0.000001596 13 1 -0.000096939 -0.000122063 -0.000236073 14 1 0.000221443 -0.000116843 0.000229217 15 1 -0.000024051 0.000000773 -0.000025182 16 1 -0.000024056 -0.000000828 -0.000025270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766167 RMS 0.000221851 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 = 11.22296 # 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 -1.626222 0.723733 -0.169944 2 6 0 -0.775195 1.503962 0.500839 3 6 0 -0.773284 -1.504828 0.500999 4 6 0 -1.625332 -0.725752 -0.169829 5 1 0 -2.417579 1.181110 -0.791450 6 1 0 -2.416180 -1.184199 -0.791194 7 1 0 -0.831151 -2.600141 0.456938 8 1 0 -0.834404 2.599196 0.456600 9 6 0 2.286740 -0.661736 -0.340861 10 1 0 3.075382 -1.255368 0.141407 11 1 0 1.494652 -1.254587 -0.821116 12 6 0 2.285999 0.664480 -0.340724 13 1 0 3.073978 1.258894 0.141666 14 1 0 1.493250 1.256544 -0.820858 15 1 0 0.033456 1.108264 1.130199 16 1 0 0.034942 -1.108037 1.130217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335273 0.000000 3 C 2.478740 3.008790 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 2.365310 7 H 3.474659 4.104719 1.097725 2.129998 4.286383 8 H 2.129998 1.097725 4.104719 3.474659 2.464759 9 C 4.154517 3.843716 3.283790 3.916331 5.072448 10 H 5.110662 4.750793 3.873469 4.740682 6.081058 11 H 3.752017 3.809116 2.637071 3.230811 4.608584 12 C 3.916395 3.283880 3.843645 4.154571 4.753284 13 H 4.740820 3.873654 4.750653 5.110710 5.570812 14 H 3.230895 2.637032 3.809154 3.752184 3.911666 15 H 2.143074 1.098447 2.806238 2.793790 3.115383 16 H 2.793791 2.806239 1.098448 2.143075 3.866246 6 7 8 9 10 6 H 0.000000 7 H 2.464759 0.000000 8 H 4.286383 5.199338 0.000000 9 C 4.753232 3.757012 4.583793 0.000000 10 H 5.570642 4.143546 5.499403 1.098607 0.000000 11 H 3.911580 2.975449 4.680673 1.099782 1.850718 12 C 5.072576 4.583737 3.757095 1.326217 2.131055 13 H 6.081181 5.499234 4.143795 2.131055 2.514263 14 H 4.608877 4.680772 2.975329 2.130686 3.120706 15 H 3.866246 3.866923 1.851970 3.220901 3.977157 16 H 3.115384 1.851970 3.866924 2.726508 3.200582 11 12 13 14 15 11 H 0.000000 12 C 2.130687 0.000000 13 H 3.120706 1.098607 0.000000 14 H 2.511132 1.099782 1.850719 0.000000 15 H 3.394965 2.726629 3.200728 2.441231 0.000000 16 H 2.441296 3.220674 3.976850 3.394790 2.216302 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3498636 1.9805673 1.4670017 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1021072527 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.757663800464E-01 A.U. after 10 cycles Convg = 0.5401D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.82D-02 Max=2.44D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.79D-03 Max=3.15D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.48D-04 Max=2.70D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.66D-05 Max=2.52D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.76D-06 Max=2.51D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.04D-07 Max=3.10D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.01D-08 Max=3.28D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.14D-09 Max=3.37D-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 -0.000440211 0.000007162 0.000094056 2 6 -0.000322604 -0.000012937 -0.000073462 3 6 -0.000322648 0.000012526 -0.000073591 4 6 -0.000440361 -0.000007705 0.000094223 5 1 -0.000040995 -0.000001521 0.000023550 6 1 -0.000041009 0.000001496 0.000023631 7 1 -0.000026143 0.000000750 -0.000005625 8 1 -0.000026120 -0.000000785 -0.000005639 9 6 0.000735266 -0.000203482 -0.000012839 10 1 -0.000105088 0.000119121 -0.000223598 11 1 0.000224094 0.000114709 0.000216209 12 6 0.000734945 0.000204404 -0.000012860 13 1 -0.000104980 -0.000119177 -0.000223640 14 1 0.000224204 -0.000114510 0.000216179 15 1 -0.000024174 0.000000227 -0.000018259 16 1 -0.000024176 -0.000000278 -0.000018337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735266 RMS 0.000212504 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 = 11.47238 # 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 -1.636901 0.723734 -0.167911 2 6 0 -0.783143 1.503845 0.499504 3 6 0 -0.781233 -1.504722 0.499661 4 6 0 -1.636015 -0.725765 -0.167792 5 1 0 -2.430486 1.181158 -0.786527 6 1 0 -2.429100 -1.184260 -0.786255 7 1 0 -0.838880 -2.600044 0.455561 8 1 0 -0.842126 2.599088 0.455220 9 6 0 2.304604 -0.661715 -0.341423 10 1 0 3.108193 -1.255345 0.115513 11 1 0 1.497764 -1.254528 -0.796611 12 6 0 2.303860 0.664481 -0.341288 13 1 0 3.106784 1.258919 0.115769 14 1 0 1.496356 1.256482 -0.796354 15 1 0 0.027310 1.108036 1.126441 16 1 0 0.028805 -1.107819 1.126444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335260 0.000000 3 C 2.478676 3.008568 0.000000 4 C 1.449499 2.478676 1.335260 0.000000 5 H 1.105305 2.114649 3.404154 2.156472 0.000000 6 H 2.156472 3.404154 2.114649 1.105305 2.365418 7 H 3.474630 4.104503 1.097724 2.130003 4.286429 8 H 2.130004 1.097724 4.104503 3.474630 2.464822 9 C 4.181511 3.864064 3.307639 3.944962 5.100526 10 H 5.149078 4.785716 3.916299 4.782073 6.117776 11 H 3.759642 3.806715 2.633770 3.239687 4.622101 12 C 3.945019 3.307727 3.863993 4.181567 4.783223 13 H 4.782201 3.916474 4.785578 5.149127 5.610841 14 H 3.239763 2.633734 3.806746 3.759806 3.927576 15 H 2.143043 1.098430 2.805904 2.793656 3.115373 16 H 2.793656 2.805905 1.098431 2.143043 3.866132 6 7 8 9 10 6 H 0.000000 7 H 2.464822 0.000000 8 H 4.286429 5.199133 0.000000 9 C 4.783188 3.778068 4.601020 0.000000 10 H 5.610691 4.183687 5.529654 1.098610 0.000000 11 H 3.927507 2.972920 4.678945 1.099824 1.850797 12 C 5.100662 4.600968 3.778142 1.326196 2.131044 13 H 6.117906 5.529495 4.183918 2.131044 2.514264 14 H 4.622394 4.679039 2.972798 2.130658 3.120704 15 H 3.866132 3.866551 1.851944 3.236157 4.012404 16 H 3.115374 1.851944 3.866552 2.744614 3.244438 11 12 13 14 15 11 H 0.000000 12 C 2.130659 0.000000 13 H 3.120704 1.098610 0.000000 14 H 2.511010 1.099824 1.850798 0.000000 15 H 3.382613 2.744750 3.244593 2.424309 0.000000 16 H 2.424356 3.235917 4.012089 3.382422 2.215855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3579982 1.9536764 1.4513774 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9274597834 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.756561930203E-01 A.U. after 10 cycles Convg = 0.4811D-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=3.36D-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 -0.000409161 0.000004458 0.000077279 2 6 -0.000318310 -0.000009830 -0.000049431 3 6 -0.000318352 0.000009427 -0.000049541 4 6 -0.000409314 -0.000004956 0.000077445 5 1 -0.000037820 -0.000000892 0.000017773 6 1 -0.000037840 0.000000867 0.000017847 7 1 -0.000025827 0.000000595 -0.000003935 8 1 -0.000025804 -0.000000630 -0.000003950 9 6 0.000702124 -0.000204345 -0.000021561 10 1 -0.000117717 0.000119352 -0.000215651 11 1 0.000231131 0.000115408 0.000207761 12 6 0.000701759 0.000205217 -0.000021554 13 1 -0.000117601 -0.000119412 -0.000215679 14 1 0.000231251 -0.000115213 0.000207742 15 1 -0.000024262 -0.000000188 -0.000012238 16 1 -0.000024257 0.000000142 -0.000012307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702124 RMS 0.000204141 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 = 11.72180 # 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 -1.647277 0.723734 -0.166167 2 6 0 -0.791407 1.503726 0.498657 3 6 0 -0.789498 -1.504614 0.498811 4 6 0 -1.646395 -0.725777 -0.166044 5 1 0 -2.442508 1.181209 -0.782619 6 1 0 -2.441137 -1.184324 -0.782330 7 1 0 -0.846883 -2.599945 0.454614 8 1 0 -0.850121 2.598979 0.454269 9 6 0 2.322503 -0.661694 -0.342207 10 1 0 3.140403 -1.255325 0.088616 11 1 0 1.501506 -1.254467 -0.771511 12 6 0 2.321756 0.664482 -0.342071 13 1 0 3.138986 1.258947 0.088872 14 1 0 1.500090 1.256417 -0.771255 15 1 0 0.020260 1.107807 1.123916 16 1 0 0.021764 -1.107601 1.123903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335250 0.000000 3 C 2.478612 3.008341 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 2.365533 7 H 3.474599 4.104283 1.097723 2.130010 4.286477 8 H 2.130010 1.097723 4.104283 3.474599 2.464886 9 C 4.208272 3.884911 3.332023 3.973322 5.127922 10 H 5.186855 4.820750 3.959107 4.822728 6.153425 11 H 3.767566 3.805051 2.631537 3.248905 4.635503 12 C 3.973370 3.332107 3.884837 4.208328 4.812411 13 H 4.822843 3.959272 4.820613 5.186905 5.649657 14 H 3.248969 2.631501 3.805072 3.767724 3.943332 15 H 2.143013 1.098410 2.805567 2.793522 3.115363 16 H 2.793522 2.805568 1.098410 2.143013 3.866020 6 7 8 9 10 6 H 0.000000 7 H 2.464886 0.000000 8 H 4.286477 5.198925 0.000000 9 C 4.812392 3.799572 4.618647 0.000000 10 H 5.649529 4.223790 5.560004 1.098620 0.000000 11 H 3.943282 2.971300 4.677791 1.099872 1.850893 12 C 5.128066 4.618600 3.799636 1.326177 2.131041 13 H 6.153563 5.559853 4.224000 2.131041 2.514272 14 H 4.635796 4.677880 2.971174 2.130633 3.120713 15 H 3.866020 3.866177 1.851913 3.252841 4.048646 16 H 3.115364 1.851914 3.866177 2.764364 3.289308 11 12 13 14 15 11 H 0.000000 12 C 2.130633 0.000000 13 H 3.120713 1.098620 0.000000 14 H 2.510885 1.099872 1.850893 0.000000 15 H 3.371509 2.764514 3.289470 2.409078 0.000000 16 H 2.409107 3.252587 4.048322 3.371298 2.215408 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3651872 1.9272123 1.4360262 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7519190221 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.755513526300E-01 A.U. after 10 cycles Convg = 0.5824D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.79D-02 Max=2.48D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.82D-03 Max=3.17D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.46D-04 Max=2.68D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.65D-05 Max=2.51D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.03D-07 Max=3.09D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.01D-08 Max=3.38D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-09 Max=3.36D-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 -0.000378494 0.000002332 0.000061395 2 6 -0.000312468 -0.000007237 -0.000027884 3 6 -0.000312503 0.000006845 -0.000027983 4 6 -0.000378650 -0.000002785 0.000061564 5 1 -0.000034504 -0.000000410 0.000012604 6 1 -0.000034528 0.000000385 0.000012673 7 1 -0.000025349 0.000000467 -0.000002436 8 1 -0.000025326 -0.000000501 -0.000002452 9 6 0.000667754 -0.000209809 -0.000028437 10 1 -0.000134765 0.000122287 -0.000210910 11 1 0.000242401 0.000118721 0.000202591 12 6 0.000667344 0.000210628 -0.000028405 13 1 -0.000134637 -0.000122356 -0.000210927 14 1 0.000242532 -0.000118525 0.000202582 15 1 -0.000024408 -0.000000484 -0.000006957 16 1 -0.000024398 0.000000442 -0.000007019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667754 RMS 0.000196886 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 = 11.97123 # 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 -1.657308 0.723734 -0.164731 2 6 0 -0.799955 1.503608 0.498300 3 6 0 -0.798046 -1.504507 0.498452 4 6 0 -1.656430 -0.725788 -0.164604 5 1 0 -2.453597 1.181261 -0.779771 6 1 0 -2.452240 -1.184388 -0.779464 7 1 0 -0.855125 -2.599846 0.454096 8 1 0 -0.858355 2.598870 0.453746 9 6 0 2.340367 -0.661675 -0.343193 10 1 0 3.172008 -1.255311 0.060504 11 1 0 1.505742 -1.254402 -0.745575 12 6 0 2.339615 0.664484 -0.343057 13 1 0 3.170583 1.258980 0.060761 14 1 0 1.504318 1.256347 -0.745318 15 1 0 0.012327 1.107583 1.122651 16 1 0 0.013842 -1.107389 1.122622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335241 0.000000 3 C 2.478548 3.008115 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 2.365650 7 H 3.474569 4.104063 1.097722 2.130017 4.286527 8 H 2.130017 1.097722 4.104063 3.474569 2.464949 9 C 4.234691 3.906172 3.356839 4.001299 5.154522 10 H 5.223949 4.855902 4.001903 4.862601 6.187922 11 H 3.775617 3.803956 2.630132 3.258266 4.648655 12 C 4.001338 3.356920 3.906095 4.234747 4.840729 13 H 4.862702 4.002056 4.855765 5.223998 5.687173 14 H 3.258318 2.630094 3.803966 3.775767 3.958777 15 H 2.142983 1.098386 2.805235 2.793390 3.115352 16 H 2.793390 2.805235 1.098387 2.142984 3.865911 6 7 8 9 10 6 H 0.000000 7 H 2.464949 0.000000 8 H 4.286527 5.198717 0.000000 9 C 4.840728 3.821432 4.636602 0.000000 10 H 5.687069 4.263858 5.590454 1.098637 0.000000 11 H 3.958747 2.970374 4.677075 1.099925 1.851002 12 C 5.154674 4.636558 3.821486 1.326159 2.131045 13 H 6.188067 5.590311 4.264045 2.131045 2.514292 14 H 4.648947 4.677156 2.970243 2.130608 3.120731 15 H 3.865911 3.865808 1.851879 3.270893 4.085952 16 H 3.115353 1.851880 3.865808 2.785677 3.335265 11 12 13 14 15 11 H 0.000000 12 C 2.130608 0.000000 13 H 3.120731 1.098637 0.000000 14 H 2.510749 1.099926 1.851002 0.000000 15 H 3.361477 2.785840 3.335432 2.395302 0.000000 16 H 2.395317 3.270623 4.085617 3.361244 2.214972 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3714143 1.9012721 1.4209973 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5763785353 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.754515705486E-01 A.U. after 10 cycles Convg = 0.7751D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.78D-02 Max=2.52D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.83D-03 Max=3.19D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.45D-04 Max=2.66D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.51D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.02D-07 Max=3.09D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.01D-08 Max=3.42D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.10D-09 Max=3.35D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000348225 0.000000750 0.000046284 2 6 -0.000305655 -0.000005192 -0.000008243 3 6 -0.000305682 0.000004813 -0.000008335 4 6 -0.000348385 -0.000001161 0.000046458 5 1 -0.000030997 -0.000000069 0.000007978 6 1 -0.000031031 0.000000044 0.000008046 7 1 -0.000024770 0.000000370 -0.000001054 8 1 -0.000024746 -0.000000403 -0.000001073 9 6 0.000632780 -0.000219067 -0.000033978 10 1 -0.000155821 0.000127456 -0.000208128 11 1 0.000257576 0.000124189 0.000199431 12 6 0.000632321 0.000219835 -0.000033918 13 1 -0.000155677 -0.000127539 -0.000208134 14 1 0.000257723 -0.000123987 0.000199431 15 1 -0.000024716 -0.000000657 -0.000002353 16 1 -0.000024695 0.000000619 -0.000002412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632780 RMS 0.000190839 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 = 12.22065 # 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 -1.666953 0.723734 -0.163627 2 6 0 -0.808762 1.503492 0.498443 3 6 0 -0.806854 -1.504402 0.498593 4 6 0 -1.666080 -0.725799 -0.163494 5 1 0 -2.463694 1.181316 -0.778033 6 1 0 -2.462355 -1.184452 -0.777707 7 1 0 -0.863582 -2.599749 0.454014 8 1 0 -0.866804 2.598762 0.453658 9 6 0 2.358132 -0.661656 -0.344372 10 1 0 3.202953 -1.255304 0.031006 11 1 0 1.510403 -1.254330 -0.718615 12 6 0 2.357374 0.664487 -0.344235 13 1 0 3.201517 1.259022 0.031266 14 1 0 1.508969 1.256269 -0.718354 15 1 0 0.003523 1.107366 1.122684 16 1 0 0.005049 -1.107184 1.122637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335234 0.000000 3 C 2.478486 3.007894 0.000000 4 C 1.449533 2.478486 1.335234 0.000000 5 H 1.105294 2.114709 3.404111 2.156602 0.000000 6 H 2.156602 3.404111 2.114709 1.105294 2.365768 7 H 3.474539 4.103847 1.097721 2.130026 4.286578 8 H 2.130026 1.097721 4.103847 3.474539 2.465011 9 C 4.260666 3.927775 3.382003 4.028785 5.180213 10 H 5.260271 4.891145 4.044655 4.901600 6.221137 11 H 3.783694 3.803332 2.629412 3.267652 4.661475 12 C 4.028813 3.382078 3.927693 4.260721 4.868059 13 H 4.901685 4.044794 4.891006 5.260318 5.723253 14 H 3.267689 2.629370 3.803327 3.783834 3.973818 15 H 2.142955 1.098361 2.804912 2.793263 3.115342 16 H 2.793263 2.804912 1.098361 2.142955 3.865808 6 7 8 9 10 6 H 0.000000 7 H 2.465011 0.000000 8 H 4.286578 5.198512 0.000000 9 C 4.868078 3.843574 4.654824 0.000000 10 H 5.723176 4.303855 5.620976 1.098658 0.000000 11 H 3.973812 2.970020 4.676714 1.099983 1.851123 12 C 5.180373 4.654782 3.843615 1.326143 2.131057 13 H 6.221290 5.620841 4.304016 2.131057 2.514326 14 H 4.661765 4.676785 2.969881 2.130581 3.120757 15 H 3.865808 3.865449 1.851843 3.290270 4.124357 16 H 3.115342 1.851844 3.865449 2.808489 3.382335 11 12 13 14 15 11 H 0.000000 12 C 2.130581 0.000000 13 H 3.120756 1.098658 0.000000 14 H 2.510599 1.099983 1.851123 0.000000 15 H 3.352414 2.808667 3.382508 2.382847 0.000000 16 H 2.382845 3.289980 4.124007 3.352153 2.214551 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3766423 1.8759346 1.4063345 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4015526678 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.753565809127E-01 A.U. after 10 cycles Convg = 0.6048D-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=3.34D-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 -0.000318337 -0.000000255 0.000031989 2 6 -0.000298168 -0.000003782 0.000009695 3 6 -0.000298187 0.000003416 0.000009612 4 6 -0.000318505 -0.000000112 0.000032171 5 1 -0.000027252 0.000000119 0.000003923 6 1 -0.000027293 -0.000000143 0.000003986 7 1 -0.000024116 0.000000308 0.000000238 8 1 -0.000024093 -0.000000341 0.000000221 9 6 0.000597498 -0.000231396 -0.000038456 10 1 -0.000180421 0.000134436 -0.000206204 11 1 0.000276235 0.000131396 0.000197171 12 6 0.000596984 0.000232111 -0.000038374 13 1 -0.000180256 -0.000134532 -0.000206201 14 1 0.000276404 -0.000131189 0.000197178 15 1 -0.000025261 -0.000000693 0.000001552 16 1 -0.000025232 0.000000659 0.000001500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597498 RMS 0.000186066 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 12.47007 # 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 -1.676170 0.723733 -0.162872 2 6 0 -0.817805 1.503378 0.499096 3 6 0 -0.815897 -1.504299 0.499244 4 6 0 -1.675302 -0.725809 -0.162734 5 1 0 -2.472747 1.181370 -0.777447 6 1 0 -2.471424 -1.184516 -0.777101 7 1 0 -0.872233 -2.599655 0.454382 8 1 0 -0.875447 2.598657 0.454019 9 6 0 2.375737 -0.661638 -0.345734 10 1 0 3.233136 -1.255306 -0.000003 11 1 0 1.515472 -1.254248 -0.690489 12 6 0 2.374974 0.664490 -0.345595 13 1 0 3.231688 1.259072 0.000260 14 1 0 1.514025 1.256181 -0.690224 15 1 0 -0.006142 1.107158 1.124036 16 1 0 -0.004603 -1.106988 1.123971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335230 0.000000 3 C 2.478426 3.007678 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 2.114731 1.105292 2.365887 7 H 3.474510 4.103638 1.097720 2.130035 4.286630 8 H 2.130035 1.097720 4.103637 3.474511 2.465071 9 C 4.286099 3.949652 3.407433 4.055679 5.204887 10 H 5.295697 4.926415 4.087287 4.939597 6.252912 11 H 3.791750 3.803131 2.629311 3.277014 4.673937 12 C 4.055695 3.407503 3.949564 4.286153 4.894288 13 H 4.939663 4.087410 4.926272 5.295741 5.757729 14 H 3.277034 2.629263 3.803108 3.791879 3.988428 15 H 2.142928 1.098334 2.804600 2.793142 3.115331 16 H 2.793142 2.804600 1.098335 2.142929 3.865710 6 7 8 9 10 6 H 0.000000 7 H 2.465072 0.000000 8 H 4.286630 5.198313 0.000000 9 C 4.894329 3.865929 4.673256 0.000000 10 H 5.757682 4.343708 5.651514 1.098683 0.000000 11 H 3.988447 2.970183 4.676673 1.100045 1.851254 12 C 5.205055 4.673217 3.865956 1.326128 2.131077 13 H 6.253072 5.651386 4.343840 2.131077 2.514378 14 H 4.674223 4.676732 2.970035 2.130552 3.120787 15 H 3.865710 3.865102 1.851805 3.310923 4.163847 16 H 3.115332 1.851806 3.865102 2.832736 3.430491 11 12 13 14 15 11 H 0.000000 12 C 2.130552 0.000000 13 H 3.120787 1.098682 0.000000 14 H 2.510430 1.100045 1.851254 0.000000 15 H 3.344257 2.832928 3.430670 2.371636 0.000000 16 H 2.371620 3.310611 4.163478 3.343966 2.214147 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3808266 1.8512667 1.3920774 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2280425781 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.752661564938E-01 A.U. after 10 cycles Convg = 0.8794D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.78D-02 Max=2.59D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.85D-03 Max=3.25D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.44D-04 Max=2.64D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.50D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.54D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.00D-07 Max=3.07D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.98D-08 Max=3.47D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.08D-09 Max=3.33D-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 -0.000288823 -0.000000615 0.000018700 2 6 -0.000290074 -0.000003113 0.000025849 3 6 -0.000290085 0.000002759 0.000025767 4 6 -0.000288999 0.000000293 0.000018889 5 1 -0.000023215 0.000000141 0.000000494 6 1 -0.000023268 -0.000000167 0.000000554 7 1 -0.000023393 0.000000287 0.000001449 8 1 -0.000023369 -0.000000319 0.000001428 9 6 0.000561966 -0.000246151 -0.000041998 10 1 -0.000208088 0.000142854 -0.000204165 11 1 0.000297905 0.000139974 0.000194858 12 6 0.000561401 0.000246813 -0.000041892 13 1 -0.000207902 -0.000142971 -0.000204156 14 1 0.000298093 -0.000139755 0.000194870 15 1 -0.000026096 -0.000000581 0.000004699 16 1 -0.000026052 0.000000552 0.000004652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561966 RMS 0.000182590 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 = 12.71948 # 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 -1.684924 0.723733 -0.162480 2 6 0 -0.827062 1.503268 0.500262 3 6 0 -0.825154 -1.504200 0.500407 4 6 0 -1.684062 -0.725818 -0.162335 5 1 0 -2.480710 1.181426 -0.778036 6 1 0 -2.479407 -1.184580 -0.777665 7 1 0 -0.881060 -2.599563 0.455208 8 1 0 -0.884264 2.598555 0.454837 9 6 0 2.393126 -0.661621 -0.347271 10 1 0 3.262421 -1.255317 -0.032607 11 1 0 1.520972 -1.254157 -0.661103 12 6 0 2.392356 0.664494 -0.347128 13 1 0 3.260960 1.259132 -0.032337 14 1 0 1.519512 1.256082 -0.660831 15 1 0 -0.016645 1.106959 1.126713 16 1 0 -0.015092 -1.106802 1.126628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335227 0.000000 3 C 2.478368 3.007469 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 2.366006 7 H 3.474483 4.103434 1.097719 2.130046 4.286683 8 H 2.130046 1.097719 4.103434 3.474483 2.465131 9 C 4.310899 3.971734 3.433049 4.081885 5.228447 10 H 5.330078 4.961614 4.129687 4.976434 6.283067 11 H 3.799795 3.803344 2.629816 3.286359 4.686064 12 C 4.081889 3.433113 3.971639 4.310951 4.919316 13 H 4.976480 4.129792 4.961466 5.330119 5.790412 14 H 3.286359 2.629761 3.803300 3.799909 4.002634 15 H 2.142904 1.098307 2.804300 2.793026 3.115322 16 H 2.793026 2.804299 1.098307 2.142904 3.865618 6 7 8 9 10 6 H 0.000000 7 H 2.465131 0.000000 8 H 4.286683 5.198119 0.000000 9 C 4.919381 3.888429 4.691845 0.000000 10 H 5.790398 4.383308 5.681983 1.098709 0.000000 11 H 4.002682 2.970862 4.676951 1.100110 1.851392 12 C 5.228624 4.691807 3.888441 1.326115 2.131106 13 H 6.283236 5.681862 4.383409 2.131105 2.514449 14 H 4.686345 4.676995 2.970705 2.130518 3.120821 15 H 3.865618 3.864768 1.851766 3.332792 4.204360 16 H 3.115322 1.851767 3.864768 2.858334 3.479651 11 12 13 14 15 11 H 0.000000 12 C 2.130518 0.000000 13 H 3.120821 1.098709 0.000000 14 H 2.510239 1.100110 1.851393 0.000000 15 H 3.336977 2.858543 3.479834 2.361637 0.000000 16 H 2.361606 3.332453 4.203969 3.336650 2.213761 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3839263 1.8273254 1.3782612 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0563697058 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.751801305421E-01 A.U. after 10 cycles Convg = 0.6339D-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=3.32D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000259674 -0.000000276 0.000006650 2 6 -0.000281289 -0.000003255 0.000039972 3 6 -0.000281293 0.000002911 0.000039898 4 6 -0.000259851 -0.000000001 0.000006843 5 1 -0.000018868 -0.000000011 -0.000002231 6 1 -0.000018931 -0.000000014 -0.000002183 7 1 -0.000022587 0.000000308 0.000002552 8 1 -0.000022563 -0.000000341 0.000002537 9 6 0.000526090 -0.000262749 -0.000044599 10 1 -0.000238325 0.000152383 -0.000201148 11 1 0.000322051 0.000149583 0.000191641 12 6 0.000525466 0.000263359 -0.000044474 13 1 -0.000238112 -0.000152520 -0.000201135 14 1 0.000322267 -0.000149352 0.000191658 15 1 -0.000027218 -0.000000318 0.000007025 16 1 -0.000027164 0.000000293 0.000006994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526090 RMS 0.000180375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 12.96889 # 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 -1.693186 0.723732 -0.162457 2 6 0 -0.836506 1.503161 0.501935 3 6 0 -0.834598 -1.504105 0.502077 4 6 0 -1.692330 -0.725827 -0.162306 5 1 0 -2.487556 1.181481 -0.779797 6 1 0 -2.486273 -1.184642 -0.779404 7 1 0 -0.890040 -2.599475 0.456497 8 1 0 -0.893236 2.598455 0.456118 9 6 0 2.410245 -0.661606 -0.348968 10 1 0 3.290646 -1.255339 -0.066840 11 1 0 1.526960 -1.254054 -0.630397 12 6 0 2.409467 0.664497 -0.348822 13 1 0 3.289170 1.259202 -0.066563 14 1 0 1.525485 1.255969 -0.630118 15 1 0 -0.027953 1.106767 1.130688 16 1 0 -0.026385 -1.106624 1.130583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335226 0.000000 3 C 2.478314 3.007267 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 4.103237 1.097719 2.130057 4.286736 8 H 2.130057 1.097719 4.103237 3.474457 2.465190 9 C 4.334985 3.993951 3.458770 4.107322 5.250813 10 H 5.363250 4.996620 4.171713 5.011941 6.311420 11 H 3.807879 3.803995 2.630965 3.295749 4.697924 12 C 4.107311 3.458827 3.993848 4.335035 4.943060 13 H 5.011965 4.171799 4.996467 5.363287 5.821109 14 H 3.295728 2.630902 3.803928 3.807978 4.016522 15 H 2.142881 1.098279 2.804011 2.792917 3.115314 16 H 2.792916 2.804010 1.098279 2.142881 3.865532 6 7 8 9 10 6 H 0.000000 7 H 2.465190 0.000000 8 H 4.286736 5.197931 0.000000 9 C 4.943150 3.911009 4.710536 0.000000 10 H 5.821129 4.422524 5.712275 1.098737 0.000000 11 H 4.016598 2.972101 4.677573 1.100177 1.851537 12 C 5.250999 4.710499 3.911006 1.326103 2.131142 13 H 6.311597 5.712160 4.422591 2.131142 2.514542 14 H 4.698199 4.677600 2.971933 2.130479 3.120857 15 H 3.865533 3.864448 1.851727 3.355791 4.245789 16 H 3.115315 1.851728 3.864446 2.885183 3.529679 11 12 13 14 15 11 H 0.000000 12 C 2.130479 0.000000 13 H 3.120857 1.098736 0.000000 14 H 2.510024 1.100178 1.851537 0.000000 15 H 3.330563 2.885406 3.529866 2.352843 0.000000 16 H 2.352800 3.355426 4.245374 3.330198 2.213391 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3859096 1.8041579 1.3649156 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8869787310 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.750984205965E-01 A.U. after 10 cycles Convg = 0.5312D-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=3.30D-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 -0.000230939 0.000000770 -0.000003867 2 6 -0.000271546 -0.000004228 0.000051677 3 6 -0.000271544 0.000003894 0.000051603 4 6 -0.000231118 -0.000001001 -0.000003677 5 1 -0.000014259 -0.000000337 -0.000004168 6 1 -0.000014334 0.000000311 -0.000004125 7 1 -0.000021692 0.000000371 0.000003543 8 1 -0.000021666 -0.000000403 0.000003525 9 6 0.000489668 -0.000280650 -0.000046200 10 1 -0.000270586 0.000162709 -0.000196373 11 1 0.000348088 0.000159914 0.000186774 12 6 0.000488997 0.000281207 -0.000046056 13 1 -0.000270350 -0.000162877 -0.000196359 14 1 0.000348325 -0.000159660 0.000186790 15 1 -0.000028558 0.000000088 0.000008469 16 1 -0.000028488 -0.000000109 0.000008443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489668 RMS 0.000179325 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 = 13.21829 # 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 -1.700938 0.723732 -0.162798 2 6 0 -0.846108 1.503058 0.504094 3 6 0 -0.844199 -1.504013 0.504234 4 6 0 -1.700088 -0.725835 -0.162641 5 1 0 -2.493282 1.181537 -0.782696 6 1 0 -2.492022 -1.184703 -0.782277 7 1 0 -0.899154 -2.599389 0.458241 8 1 0 -0.902340 2.598359 0.457854 9 6 0 2.427049 -0.661591 -0.350812 10 1 0 3.317636 -1.255372 -0.102696 11 1 0 1.533524 -1.253939 -0.598355 12 6 0 2.426262 0.664502 -0.350661 13 1 0 3.316142 1.259284 -0.102410 14 1 0 1.532032 1.255844 -0.598067 15 1 0 -0.040014 1.106583 1.135899 16 1 0 -0.038429 -1.106454 1.135772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335226 0.000000 3 C 2.478261 3.007071 0.000000 4 C 1.449566 2.478261 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 2.366241 7 H 3.474432 4.103046 1.097718 2.130069 4.286790 8 H 2.130069 1.097718 4.103046 3.474432 2.465247 9 C 4.358296 4.016233 3.484515 4.131924 5.271935 10 H 5.395048 5.031291 4.213200 5.045944 6.337798 11 H 3.816102 3.805138 2.632833 3.305297 4.709638 12 C 4.131897 3.484564 4.016119 4.358342 4.965469 13 H 5.045944 4.213265 5.031130 5.395080 5.849636 14 H 3.305252 2.632759 3.805042 3.816182 4.030230 15 H 2.142862 1.098252 2.803733 2.792813 3.115309 16 H 2.792812 2.803732 1.098252 2.142862 3.865452 6 7 8 9 10 6 H 0.000000 7 H 2.465248 0.000000 8 H 4.286790 5.197749 0.000000 9 C 4.965588 3.933606 4.729275 0.000000 10 H 5.849696 4.461205 5.742269 1.098764 0.000000 11 H 4.030339 2.973980 4.678590 1.100246 1.851685 12 C 5.272131 4.729238 3.933585 1.326093 2.131186 13 H 6.337985 5.742161 4.461234 2.131185 2.514656 14 H 4.709905 4.678597 2.973799 2.130434 3.120894 15 H 3.865453 3.864138 1.851688 3.379815 4.287979 16 H 3.115309 1.851688 3.864137 2.913146 3.580384 11 12 13 14 15 11 H 0.000000 12 C 2.130434 0.000000 13 H 3.120894 1.098764 0.000000 14 H 2.509783 1.100246 1.851686 0.000000 15 H 3.325015 2.913385 3.580575 2.345260 0.000000 16 H 2.345205 3.379418 4.287535 3.324604 2.213037 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3867654 1.7817976 1.3520619 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7202253826 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.750210512237E-01 A.U. after 10 cycles Convg = 0.7646D-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=3.29D-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 -0.000202732 0.000002476 -0.000012568 2 6 -0.000260513 -0.000005961 0.000060588 3 6 -0.000260505 0.000005635 0.000060514 4 6 -0.000202922 -0.000002659 -0.000012370 5 1 -0.000009474 -0.000000816 -0.000005285 6 1 -0.000009569 0.000000789 -0.000005252 7 1 -0.000020678 0.000000469 0.000004371 8 1 -0.000020649 -0.000000500 0.000004352 9 6 0.000452482 -0.000299282 -0.000046717 10 1 -0.000304214 0.000173521 -0.000189129 11 1 0.000375288 0.000170626 0.000179563 12 6 0.000451752 0.000299788 -0.000046552 13 1 -0.000303948 -0.000173716 -0.000189114 14 1 0.000375554 -0.000170354 0.000179578 15 1 -0.000029982 0.000000612 0.000009018 16 1 -0.000029891 -0.000000627 0.000009003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452482 RMS 0.000179274 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 13.46768 # 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 -1.708173 0.723731 -0.163490 2 6 0 -0.855839 1.502957 0.506709 3 6 0 -0.853929 -1.503923 0.506847 4 6 0 -1.707331 -0.725842 -0.163324 5 1 0 -2.497908 1.181593 -0.786669 6 1 0 -2.496674 -1.184764 -0.786220 7 1 0 -0.908381 -2.599305 0.460424 8 1 0 -0.911556 2.598265 0.460026 9 6 0 2.443503 -0.661578 -0.352783 10 1 0 3.343210 -1.255416 -0.140123 11 1 0 1.540775 -1.253812 -0.564995 12 6 0 2.442705 0.664507 -0.352626 13 1 0 3.341697 1.259376 -0.139826 14 1 0 1.539264 1.255704 -0.564696 15 1 0 -0.052764 1.106405 1.142252 16 1 0 -0.051158 -1.106291 1.142100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335228 0.000000 3 C 2.478211 3.006881 0.000000 4 C 1.449573 2.478211 1.335228 0.000000 5 H 1.105292 2.114827 3.404093 2.156822 0.000000 6 H 2.156821 3.404093 2.114828 1.105292 2.366357 7 H 3.474407 4.102860 1.097717 2.130082 4.286844 8 H 2.130082 1.097717 4.102860 3.474408 2.465303 9 C 4.380791 4.038514 3.510209 4.155652 5.291793 10 H 5.425315 5.065474 4.253975 5.078282 6.362051 11 H 3.824598 3.806847 2.635529 3.315160 4.721367 12 C 4.155607 3.510249 4.038388 4.380834 4.986525 13 H 5.078254 4.254016 5.065303 5.425341 5.875836 14 H 3.315088 2.635443 3.806720 3.824657 4.043949 15 H 2.142844 1.098225 2.803465 2.792714 3.115305 16 H 2.792713 2.803463 1.098226 2.142844 3.865378 6 7 8 9 10 6 H 0.000000 7 H 2.465304 0.000000 8 H 4.286844 5.197571 0.000000 9 C 4.986676 3.956162 4.748016 0.000000 10 H 5.875941 4.499192 5.771834 1.098791 0.000000 11 H 4.044095 2.976610 4.680074 1.100314 1.851834 12 C 5.292001 4.747978 3.956121 1.326084 2.131236 13 H 6.362250 5.771732 4.499179 2.131236 2.514792 14 H 4.721626 4.680057 2.976415 2.130381 3.120930 15 H 3.865379 3.863840 1.851649 3.404737 4.330741 16 H 3.115305 1.851650 3.863838 2.942070 3.631538 11 12 13 14 15 11 H 0.000000 12 C 2.130381 0.000000 13 H 3.120930 1.098790 0.000000 14 H 2.509516 1.100315 1.851835 0.000000 15 H 3.320344 2.942329 3.631734 2.338913 0.000000 16 H 2.338843 3.404304 4.330263 3.319881 2.212696 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3865000 1.7602623 1.3397115 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5563461737 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.749481717703E-01 A.U. after 10 cycles Convg = 0.8015D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.84D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.88D-03 Max=2.93D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.43D-04 Max=2.59D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.55D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.93D-07 Max=2.99D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.90D-08 Max=3.47D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.02D-09 Max=3.28D-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 -0.000175236 0.000004730 -0.000019203 2 6 -0.000247777 -0.000008313 0.000066346 3 6 -0.000247768 0.000007992 0.000066274 4 6 -0.000175435 -0.000004863 -0.000019001 5 1 -0.000004667 -0.000001417 -0.000005575 6 1 -0.000004781 0.000001387 -0.000005557 7 1 -0.000019518 0.000000591 0.000004999 8 1 -0.000019488 -0.000000622 0.000004983 9 6 0.000414285 -0.000318122 -0.000046069 10 1 -0.000338496 0.000184517 -0.000178805 11 1 0.000402892 0.000181413 0.000169441 12 6 0.000413490 0.000318577 -0.000045885 13 1 -0.000338197 -0.000184739 -0.000178790 14 1 0.000403190 -0.000181122 0.000169455 15 1 -0.000031303 0.000001216 0.000008692 16 1 -0.000031191 -0.000001225 0.000008695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414285 RMS 0.000180024 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 = 13.71708 # 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 -1.714901 0.723731 -0.164508 2 6 0 -0.865669 1.502860 0.509737 3 6 0 -0.863759 -1.503836 0.509872 4 6 0 -1.714067 -0.725848 -0.164334 5 1 0 -2.501485 1.181649 -0.791622 6 1 0 -2.500278 -1.184823 -0.791142 7 1 0 -0.917703 -2.599224 0.463016 8 1 0 -0.920867 2.598173 0.462608 9 6 0 2.459585 -0.661565 -0.354861 10 1 0 3.367196 -1.255469 -0.179031 11 1 0 1.548847 -1.253674 -0.530370 12 6 0 2.458776 0.664512 -0.354698 13 1 0 3.365662 1.259478 -0.178722 14 1 0 1.547314 1.255551 -0.530059 15 1 0 -0.066122 1.106233 1.149622 16 1 0 -0.064494 -1.106134 1.149444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335231 0.000000 3 C 2.478162 3.006696 0.000000 4 C 1.449579 2.478162 1.335231 0.000000 5 H 1.105294 2.114853 3.404095 2.156865 0.000000 6 H 2.156865 3.404096 2.114853 1.105294 2.366472 7 H 3.474384 4.102680 1.097716 2.130094 4.286897 8 H 2.130094 1.097716 4.102679 3.474384 2.465357 9 C 4.402456 4.060736 3.535788 4.178493 5.310406 10 H 5.453912 5.099013 4.293863 5.108811 6.384061 11 H 3.833541 3.809224 2.639195 3.325536 4.733311 12 C 4.178428 3.535818 4.060597 4.402495 5.006248 13 H 5.108753 4.293877 5.098830 5.453932 5.899586 14 H 3.325434 2.639095 3.809061 3.833576 4.057912 15 H 2.142830 1.098200 2.803206 2.792620 3.115303 16 H 2.792618 2.803204 1.098200 2.142829 3.865309 6 7 8 9 10 6 H 0.000000 7 H 2.465358 0.000000 8 H 4.286898 5.197399 0.000000 9 C 5.006434 3.978633 4.766718 0.000000 10 H 5.899740 4.536327 5.800840 1.098816 0.000000 11 H 4.058098 2.980133 4.682116 1.100382 1.851982 12 C 5.310625 4.766680 3.978570 1.326077 2.131293 13 H 6.384272 5.800744 4.536269 2.131293 2.514948 14 H 4.733560 4.682072 2.979922 2.130321 3.120963 15 H 3.865310 3.863551 1.851611 3.430419 4.373857 16 H 3.115303 1.851612 3.863549 2.971792 3.682886 11 12 13 14 15 11 H 0.000000 12 C 2.130321 0.000000 13 H 3.120963 1.098815 0.000000 14 H 2.509225 1.100383 1.851984 0.000000 15 H 3.316573 2.972071 3.683086 2.333838 0.000000 16 H 2.333755 3.429944 4.373342 3.316053 2.212367 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3851391 1.7395511 1.3278638 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3954340679 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.748800661709E-01 A.U. after 10 cycles Convg = 0.8399D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.84D-02 Max=2.72D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.89D-03 Max=2.66D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.42D-04 Max=2.58D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.56D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.90D-07 Max=2.97D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.87D-08 Max=3.45D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.01D-09 Max=3.27D-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 -0.000148687 0.000007365 -0.000023580 2 6 -0.000232899 -0.000011073 0.000068667 3 6 -0.000232889 0.000010760 0.000068596 4 6 -0.000148893 -0.000007448 -0.000023376 5 1 -0.000000031 -0.000002091 -0.000005075 6 1 -0.000000166 0.000002059 -0.000005068 7 1 -0.000018194 0.000000727 0.000005398 8 1 -0.000018160 -0.000000758 0.000005381 9 6 0.000374846 -0.000336639 -0.000044182 10 1 -0.000372615 0.000195389 -0.000164916 11 1 0.000430055 0.000191971 0.000155951 12 6 0.000373996 0.000337042 -0.000043978 13 1 -0.000372287 -0.000195644 -0.000164905 14 1 0.000430381 -0.000191656 0.000155961 15 1 -0.000032296 0.000001853 0.000007556 16 1 -0.000032162 -0.000001856 0.000007571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430381 RMS 0.000181343 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 -1.714672 0.723731 -0.164571 2 6 0 -0.865445 1.502862 0.509658 3 6 0 -0.863534 -1.503838 0.509793 4 6 0 -1.713837 -0.725848 -0.164398 5 1 0 -2.501231 1.181649 -0.791697 6 1 0 -2.500024 -1.184822 -0.791218 7 1 0 -0.917440 -2.599225 0.462899 8 1 0 -0.920604 2.598175 0.462491 9 6 0 2.459145 -0.661566 -0.354718 10 1 0 3.366425 -1.255457 -0.181147 11 1 0 1.548759 -1.253678 -0.528039 12 6 0 2.458337 0.664512 -0.354555 13 1 0 3.364891 1.259467 -0.180838 14 1 0 1.547227 1.255554 -0.527728 15 1 0 -0.065955 1.106229 1.149593 16 1 0 -0.064328 -1.106130 1.149415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335222 0.000000 3 C 2.478158 3.006700 0.000000 4 C 1.449580 2.478158 1.335222 0.000000 5 H 1.105283 2.114828 3.404081 2.156858 0.000000 6 H 2.156859 3.404082 2.114828 1.105283 2.366472 7 H 3.474383 4.102683 1.097715 2.130092 4.286889 8 H 2.130092 1.097715 4.102683 3.474383 2.465343 9 C 4.401813 4.060147 3.535110 4.177815 5.309776 10 H 5.452982 5.098456 4.293210 5.107821 6.382918 11 H 3.833045 3.808373 2.637961 3.324962 4.733154 12 C 4.177751 3.535140 4.060008 4.401851 5.005580 13 H 5.107763 4.293224 5.098275 5.453002 5.898355 14 H 3.324861 2.637862 3.808210 3.833080 4.057727 15 H 2.142802 1.098188 2.803199 2.792596 3.115262 16 H 2.792595 2.803197 1.098189 2.142802 3.865274 6 7 8 9 10 6 H 0.000000 7 H 2.465343 0.000000 8 H 4.286890 5.197401 0.000000 9 C 5.005765 3.977983 4.766177 0.000000 10 H 5.898508 4.535638 5.800290 1.098176 0.000000 11 H 4.057912 2.979026 4.681418 1.099745 1.850472 12 C 5.309995 4.766139 3.977921 1.326078 2.130957 13 H 6.383129 5.800195 4.535579 2.130957 2.514924 14 H 4.733403 4.681373 2.978817 2.129995 3.120061 15 H 3.865275 3.863543 1.851604 3.429895 4.373747 16 H 3.115263 1.851605 3.863540 2.971190 3.682766 11 12 13 14 15 11 H 0.000000 12 C 2.129995 0.000000 13 H 3.120061 1.098176 0.000000 14 H 2.509233 1.099746 1.850474 0.000000 15 H 3.315254 2.971468 3.682966 2.331965 0.000000 16 H 2.331882 3.429422 4.373233 3.314735 2.212359 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3853578 1.7401625 1.3281993 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4044934477 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.748787066117E-01 A.U. after 8 cycles Convg = 0.7225D-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 -0.000153593 0.000000004 -0.000028070 2 6 -0.000234346 -0.000002296 0.000076141 3 6 -0.000234317 0.000002036 0.000076072 4 6 -0.000153801 -0.000000161 -0.000027848 5 1 -0.000006068 0.000000108 -0.000010811 6 1 -0.000006134 -0.000000113 -0.000010736 7 1 -0.000018650 0.000000161 0.000005519 8 1 -0.000018621 -0.000000181 0.000005489 9 6 0.000377110 -0.000000570 -0.000049856 10 1 0.000044591 0.000000469 -0.000081383 11 1 0.000018477 0.000000801 0.000072651 12 6 0.000376820 0.000000974 -0.000049685 13 1 0.000044547 -0.000000373 -0.000081357 14 1 0.000018433 -0.000000830 0.000072678 15 1 -0.000027253 -0.000000337 0.000015631 16 1 -0.000027197 0.000000307 0.000015565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377110 RMS 0.000101127 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 = 0.0007022261 Magnitude of analytic gradient = 0.0007006251 Magnitude of difference = 0.0000055966 Angle between gradients (degrees)= 0.4381 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 = 13.96638 # 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 -1.721161 0.723731 -0.165755 2 6 0 -0.875257 1.502765 0.512790 3 6 0 -0.873345 -1.503752 0.512922 4 6 0 -1.720337 -0.725855 -0.165571 5 1 0 -2.504359 1.181705 -0.797071 6 1 0 -2.503188 -1.184881 -0.796552 7 1 0 -0.926724 -2.599146 0.465574 8 1 0 -0.929872 2.598085 0.465151 9 6 0 2.474984 -0.661553 -0.356746 10 1 0 3.390138 -1.255516 -0.220724 11 1 0 1.556615 -1.253548 -0.492659 12 6 0 2.474163 0.664516 -0.356576 13 1 0 3.388581 1.259576 -0.220400 14 1 0 1.555059 1.255408 -0.492333 15 1 0 -0.079514 1.106058 1.157333 16 1 0 -0.077859 -1.105974 1.157122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335242 0.000000 3 C 2.478119 3.006518 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 3.474365 4.102505 1.097714 2.130114 4.286962 8 H 2.130113 1.097715 4.102505 3.474366 2.465430 9 C 4.423022 4.082215 3.560468 4.200166 5.327790 10 H 5.481407 5.132227 4.333261 5.138145 6.404477 11 H 3.841915 3.810799 2.641685 3.335245 4.744959 12 C 4.200079 3.560488 4.082061 4.423058 5.024660 13 H 5.138052 4.333246 5.132032 5.481421 5.921601 14 H 3.335109 2.641570 3.810597 3.841925 4.071508 15 H 2.142835 1.098189 2.802952 2.792539 3.115332 16 H 2.792537 2.802950 1.098189 2.142834 3.865262 6 7 8 9 10 6 H 0.000000 7 H 2.465431 0.000000 8 H 4.286962 5.197231 0.000000 9 C 5.024888 4.000261 4.784747 0.000000 10 H 5.921812 4.572925 5.829507 1.099455 0.000000 11 H 4.071740 2.982585 4.683492 1.101059 1.853580 12 C 5.328027 4.784709 4.000172 1.326069 2.131664 13 H 6.404706 5.829420 4.572814 2.131663 2.515092 14 H 4.745201 4.683419 2.982355 2.130583 3.121862 15 H 3.865263 3.863266 1.851586 3.455770 4.417529 16 H 3.115331 1.851586 3.863263 3.001052 3.734679 11 12 13 14 15 11 H 0.000000 12 C 2.130583 0.000000 13 H 3.121861 1.099454 0.000000 14 H 2.508956 1.101061 1.853582 0.000000 15 H 3.311666 3.001358 3.734890 2.327130 0.000000 16 H 2.327028 3.455247 4.416967 3.311079 2.212032 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3833311 1.7200295 1.3166773 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2396108256 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.748206854999E-01 A.U. after 10 cycles Convg = 0.9040D-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=3.25D-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 -0.000119083 0.000015992 -0.000025591 2 6 -0.000227106 -0.000021120 0.000074260 3 6 -0.000227110 0.000020739 0.000074183 4 6 -0.000119345 -0.000015944 -0.000025367 5 1 0.000010390 -0.000004572 -0.000000979 6 1 0.000010147 0.000004501 -0.000001061 7 1 -0.000017037 0.000001347 0.000006086 8 1 -0.000016993 -0.000001393 0.000006087 9 6 0.000345059 -0.000674070 -0.000045745 10 1 -0.000810622 0.000391424 -0.000203299 11 1 0.000858195 0.000383805 0.000193262 12 6 0.000343540 0.000674437 -0.000045430 13 1 -0.000809887 -0.000392061 -0.000203320 14 1 0.000858930 -0.000383122 0.000193236 15 1 -0.000039665 0.000004272 0.000001775 16 1 -0.000039413 -0.000004234 0.000001904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000858930 RMS 0.000317723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 14.21575 # 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 -1.727178 0.723730 -0.167292 2 6 0 -0.885692 1.502670 0.516828 3 6 0 -0.883779 -1.503669 0.516956 4 6 0 -1.726365 -0.725860 -0.167096 5 1 0 -2.506140 1.181761 -0.803776 6 1 0 -2.505009 -1.184937 -0.803214 7 1 0 -0.936801 -2.599068 0.469354 8 1 0 -0.939933 2.597996 0.468916 9 6 0 2.491016 -0.661544 -0.359354 10 1 0 3.409802 -1.255601 -0.258781 11 1 0 1.568794 -1.253351 -0.459823 12 6 0 2.490178 0.664524 -0.359173 13 1 0 3.408214 1.259712 -0.258439 14 1 0 1.567207 1.255192 -0.459479 15 1 0 -0.094322 1.105912 1.166635 16 1 0 -0.092636 -1.105845 1.166388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335241 0.000000 3 C 2.478069 3.006340 0.000000 4 C 1.449590 2.478070 1.335240 0.000000 5 H 1.105299 2.114906 3.404104 2.156949 0.000000 6 H 2.156949 3.404105 2.114906 1.105298 2.366699 7 H 3.474335 4.102332 1.097714 2.130115 4.286999 8 H 2.130115 1.097714 4.102331 3.474335 2.465456 9 C 4.443989 4.105323 3.586967 4.222251 5.344797 10 H 5.505878 5.163420 4.370143 5.164228 6.421536 11 H 3.854589 3.817591 2.651767 3.349927 4.759534 12 C 4.222135 3.586972 4.105149 4.444018 5.042659 13 H 5.164091 4.370091 5.163208 5.505882 5.939954 14 H 3.349747 2.651629 3.817339 3.854566 4.088532 15 H 2.142812 1.098150 2.802720 2.792452 3.115307 16 H 2.792450 2.802717 1.098150 2.142812 3.865190 6 7 8 9 10 6 H 0.000000 7 H 2.465456 0.000000 8 H 4.287000 5.197066 0.000000 9 C 5.042938 4.023765 4.804378 0.000000 10 H 5.940236 4.607390 5.856616 1.098721 0.000000 11 H 4.088822 2.992045 4.689259 1.100374 1.851955 12 C 5.345052 4.804340 4.023645 1.326068 2.131353 13 H 6.421783 5.856537 4.607216 2.131352 2.515313 14 H 4.759762 4.689149 2.991788 2.130100 3.120820 15 H 3.865192 3.863011 1.851536 3.483750 4.459534 16 H 3.115306 1.851536 3.863007 3.033240 3.784257 11 12 13 14 15 11 H 0.000000 12 C 2.130100 0.000000 13 H 3.120819 1.098720 0.000000 14 H 2.508544 1.100375 1.851956 0.000000 15 H 3.313223 3.033572 3.784475 2.329638 0.000000 16 H 2.329521 3.483170 4.458917 3.312555 2.211758 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3793041 1.7000224 1.3053331 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0778995639 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.747599199828E-01 A.U. after 10 cycles Convg = 0.9886D-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=3.25D-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 -0.000098421 0.000014535 -0.000022411 2 6 -0.000191611 -0.000018193 0.000055232 3 6 -0.000191610 0.000017877 0.000055170 4 6 -0.000098660 -0.000014498 -0.000022199 5 1 0.000008174 -0.000003716 -0.000000432 6 1 0.000007971 0.000003666 -0.000000471 7 1 -0.000014800 0.000000979 0.000005029 8 1 -0.000014756 -0.000001007 0.000005015 9 6 0.000283287 -0.000299484 -0.000032566 10 1 -0.000346878 0.000173523 -0.000118958 11 1 0.000392035 0.000171730 0.000111896 12 6 0.000282432 0.000299775 -0.000032349 13 1 -0.000346547 -0.000173726 -0.000118941 14 1 0.000392364 -0.000171480 0.000111911 15 1 -0.000031589 0.000002907 0.000002005 16 1 -0.000031390 -0.000002888 0.000002069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392364 RMS 0.000155854 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 -1.726747 0.723730 -0.167432 2 6 0 -0.885240 1.502674 0.516623 3 6 0 -0.883327 -1.503672 0.516752 4 6 0 -1.725933 -0.725860 -0.167237 5 1 0 -2.505681 1.181761 -0.803914 6 1 0 -2.504548 -1.184936 -0.803356 7 1 0 -0.936263 -2.599070 0.469060 8 1 0 -0.939396 2.597999 0.468624 9 6 0 2.490159 -0.661544 -0.359010 10 1 0 3.408745 -1.255586 -0.262726 11 1 0 1.568181 -1.253377 -0.455327 12 6 0 2.489321 0.664523 -0.358830 13 1 0 3.407157 1.259698 -0.262385 14 1 0 1.566595 1.255216 -0.454983 15 1 0 -0.093980 1.105902 1.166528 16 1 0 -0.092295 -1.105835 1.166284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335222 0.000000 3 C 2.478061 3.006346 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 3.404079 2.114861 1.105279 2.366698 7 H 3.474333 4.102337 1.097713 2.130110 4.286983 8 H 2.130110 1.097713 4.102336 3.474334 2.465428 9 C 4.442744 4.104130 3.585602 4.220941 5.343607 10 H 5.504548 5.162721 4.369326 5.162813 6.419812 11 H 3.853360 3.815728 2.649051 3.348500 4.758967 12 C 4.220826 3.585607 4.103957 4.442774 5.041398 13 H 5.162678 4.369274 5.162511 5.504553 5.938096 14 H 3.348322 2.648914 3.815475 3.853336 4.087858 15 H 2.142763 1.098133 2.802705 2.792409 3.115237 16 H 2.792407 2.802702 1.098134 2.142762 3.865127 6 7 8 9 10 6 H 0.000000 7 H 2.465428 0.000000 8 H 4.286984 5.197070 0.000000 9 C 5.041674 4.022446 4.803274 0.000000 10 H 5.938376 4.606468 5.855879 1.098161 0.000000 11 H 4.088145 2.989585 4.687721 1.099812 1.850615 12 C 5.343859 4.803235 4.022327 1.326067 2.131055 13 H 6.420058 5.855800 4.606294 2.131055 2.515285 14 H 4.759193 4.687609 2.989332 2.129824 3.120033 15 H 3.865129 3.862994 1.851527 3.482658 4.459649 16 H 3.115237 1.851528 3.862990 3.031993 3.784412 11 12 13 14 15 11 H 0.000000 12 C 2.129824 0.000000 13 H 3.120033 1.098161 0.000000 14 H 2.508594 1.099813 1.850616 0.000000 15 H 3.310497 3.032322 3.784627 2.325747 0.000000 16 H 2.325633 3.482080 4.459036 3.309832 2.211738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3796768 1.7011513 1.3059637 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0919724949 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.747584155924E-01 A.U. after 9 cycles Convg = 0.4320D-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 -0.000108323 0.000000079 -0.000032548 2 6 -0.000192518 -0.000001773 0.000072423 3 6 -0.000192491 0.000001562 0.000072359 4 6 -0.000108555 -0.000000177 -0.000032313 5 1 -0.000002153 0.000000064 -0.000011016 6 1 -0.000002228 -0.000000064 -0.000010937 7 1 -0.000015381 0.000000126 0.000005450 8 1 -0.000015347 -0.000000143 0.000005417 9 6 0.000293450 -0.000005534 -0.000041847 10 1 0.000023897 0.000003377 -0.000073077 11 1 0.000024933 0.000003474 0.000065580 12 6 0.000293119 0.000005836 -0.000041652 13 1 0.000023851 -0.000003299 -0.000073048 14 1 0.000024888 -0.000003502 0.000065610 15 1 -0.000023601 -0.000000237 0.000014834 16 1 -0.000023540 0.000000211 0.000014765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293450 RMS 0.000080344 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000676 Magnitude of corrector gradient = 0.0005624330 Magnitude of analytic gradient = 0.0005566388 Magnitude of difference = 0.0000222933 Angle between gradients (degrees)= 2.2045 Pt 58 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24905 NET REACTION COORDINATE UP TO THIS POINT = 14.46480 # 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 -1.732178 0.723730 -0.169163 2 6 0 -0.895049 1.502585 0.520414 3 6 0 -0.893135 -1.503594 0.520539 4 6 0 -1.731377 -0.725865 -0.168954 5 1 0 -2.506815 1.181816 -0.810895 6 1 0 -2.505728 -1.184991 -0.810287 7 1 0 -0.945544 -2.598997 0.472402 8 1 0 -0.948658 2.597915 0.471946 9 6 0 2.505016 -0.661533 -0.361183 10 1 0 3.428638 -1.255660 -0.305675 11 1 0 1.577854 -1.253239 -0.416901 12 6 0 2.504162 0.664527 -0.360993 13 1 0 3.427019 1.259826 -0.305314 14 1 0 1.576237 1.255055 -0.416537 15 1 0 -0.108403 1.105746 1.175885 16 1 0 -0.106682 -1.105694 1.175599 --------------------------------------------------------------------- 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 4.102173 1.097712 2.130139 4.287069 8 H 2.130139 1.097712 4.102173 3.474322 2.465537 9 C 4.462021 4.125659 3.610253 4.241240 5.358976 10 H 5.529073 5.194672 4.407020 5.188944 6.436314 11 H 3.863431 3.819474 2.654667 3.360151 4.771713 12 C 4.241094 3.610243 4.125466 4.462046 5.057656 13 H 5.188761 4.406930 5.194444 5.529069 5.955844 14 H 3.359927 2.654507 3.819169 3.863373 4.102706 15 H 2.142833 1.098151 2.802487 2.792388 3.115358 16 H 2.792385 2.802483 1.098151 2.142831 3.865165 6 7 8 9 10 6 H 0.000000 7 H 2.465537 0.000000 8 H 4.287070 5.196913 0.000000 9 C 5.057989 4.044130 4.821407 0.000000 10 H 5.956201 4.641490 5.883490 1.099612 0.000000 11 H 4.103054 2.994906 4.690917 1.101294 1.854125 12 C 5.359251 4.821369 4.043976 1.326060 2.131862 13 H 6.436583 5.883422 4.641246 2.131861 2.515486 14 H 4.771928 4.690768 2.994623 2.130494 3.122078 15 H 3.865167 3.862746 1.851520 3.509388 4.503545 16 H 3.115357 1.851521 3.862742 3.062669 3.836033 11 12 13 14 15 11 H 0.000000 12 C 2.130493 0.000000 13 H 3.122076 1.099612 0.000000 14 H 2.508295 1.101296 1.854127 0.000000 15 H 3.308359 3.063031 3.836261 2.322954 0.000000 16 H 2.322819 3.508746 4.502869 3.307605 2.211440 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3755409 1.6828099 1.2955390 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9338684359 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.747139382398E-01 A.U. after 10 cycles Convg = 0.9742D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.25D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.84D-02 Max=2.75D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.90D-03 Max=2.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.42D-04 Max=2.56D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.58D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.84D-07 Max=2.97D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.79D-08 Max=3.37D-07 LinEq1: Iter= 8 NonCon= 0 RMS=5.97D-09 Max=3.23D-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 -0.000068496 0.000027898 -0.000019531 2 6 -0.000190293 -0.000034342 0.000059419 3 6 -0.000190318 0.000033910 0.000059341 4 6 -0.000068801 -0.000027684 -0.000019299 5 1 0.000022088 -0.000007479 0.000007184 6 1 0.000021723 0.000007368 0.000007007 7 1 -0.000013602 0.000001613 0.000005772 8 1 -0.000013541 -0.000001661 0.000005780 9 6 0.000262088 -0.000768684 -0.000037318 10 1 -0.000953398 0.000447384 -0.000123386 11 1 0.000984951 0.000437178 0.000115359 12 6 0.000260248 0.000768950 -0.000036903 13 1 -0.000952474 -0.000448164 -0.000123452 14 1 0.000985865 -0.000436369 0.000115286 15 1 -0.000043211 0.000006643 -0.000007745 16 1 -0.000042832 -0.000006563 -0.000007513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985865 RMS 0.000354090 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 14.71414 # 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 -1.737757 0.723729 -0.170948 2 6 0 -0.905745 1.502502 0.524862 3 6 0 -0.903829 -1.503523 0.524982 4 6 0 -1.736975 -0.725868 -0.170720 5 1 0 -2.507635 1.181867 -0.818315 6 1 0 -2.506615 -1.185039 -0.817636 7 1 0 -0.956048 -2.598932 0.476762 8 1 0 -0.959132 2.597839 0.476281 9 6 0 2.520910 -0.661526 -0.363974 10 1 0 3.444783 -1.255749 -0.343289 11 1 0 1.593239 -1.253017 -0.384859 12 6 0 2.520031 0.664536 -0.363768 13 1 0 3.443116 1.259976 -0.342900 14 1 0 1.591575 1.254803 -0.384467 15 1 0 -0.123803 1.105636 1.185837 16 1 0 -0.122030 -1.105603 1.185494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335246 0.000000 3 C 2.477985 3.006026 0.000000 4 C 1.449597 2.477985 1.335246 0.000000 5 H 1.105299 2.114942 3.404109 2.157023 0.000000 6 H 2.157023 3.404110 2.114942 1.105299 2.366907 7 H 3.474288 4.102025 1.097713 2.130129 4.287084 8 H 2.130129 1.097713 4.102024 3.474289 2.465526 9 C 4.482458 4.149098 3.637037 4.262754 5.375015 10 H 5.550383 5.223862 4.441364 5.211638 6.449721 11 H 3.879281 3.829544 2.669441 3.378471 4.788916 12 C 4.262562 3.637003 4.148877 4.482476 5.074610 13 H 5.211388 4.441219 5.223608 5.550366 5.970222 14 H 3.378177 2.669240 3.829165 3.879174 4.122750 15 H 2.142794 1.098101 2.802299 2.792307 3.115300 16 H 2.792304 2.802295 1.098101 2.142793 3.865084 6 7 8 9 10 6 H 0.000000 7 H 2.465527 0.000000 8 H 4.287085 5.196773 0.000000 9 C 5.075025 4.068121 4.841506 0.000000 10 H 5.970690 4.673749 5.909002 1.098668 0.000000 11 H 4.123193 3.008777 4.699495 1.100396 1.852012 12 C 5.375323 4.841471 4.067913 1.326062 2.131450 13 H 6.450021 5.908947 4.673405 2.131449 2.515725 14 H 4.789116 4.699295 3.008444 2.129883 3.120729 15 H 3.865087 3.862544 1.851463 3.538259 4.544136 16 H 3.115299 1.851464 3.862539 3.095672 3.883539 11 12 13 14 15 11 H 0.000000 12 C 2.129882 0.000000 13 H 3.120727 1.098667 0.000000 14 H 2.507821 1.100397 1.852014 0.000000 15 H 3.313392 3.096078 3.883782 2.330370 0.000000 16 H 2.330212 3.537526 4.543370 3.312512 2.211240 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3698968 1.6635801 1.2846442 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.7720831290 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.746654945952E-01 A.U. after 10 cycles Convg = 0.8379D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.25D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.83D-02 Max=2.75D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.89D-03 Max=2.78D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.41D-04 Max=2.55D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.62D-05 Max=2.48D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.74D-06 Max=2.58D-05 LinEq1: Iter= 6 NonCon= 39 RMS=4.85D-07 Max=3.01D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.77D-08 Max=3.32D-07 LinEq1: Iter= 8 NonCon= 0 RMS=5.95D-09 Max=3.24D-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 -0.000057657 0.000018700 -0.000013534 2 6 -0.000139801 -0.000021725 0.000032108 3 6 -0.000139819 0.000021372 0.000032057 4 6 -0.000057962 -0.000018508 -0.000013306 5 1 0.000012163 -0.000004538 0.000004470 6 1 0.000011839 0.000004440 0.000004349 7 1 -0.000010531 0.000001085 0.000003480 8 1 -0.000010468 -0.000001110 0.000003471 9 6 0.000192124 -0.000284787 -0.000018414 10 1 -0.000346299 0.000165418 -0.000071470 11 1 0.000377137 0.000163324 0.000066391 12 6 0.000191189 0.000284981 -0.000018168 13 1 -0.000345924 -0.000165580 -0.000071460 14 1 0.000377516 -0.000163133 0.000066397 15 1 -0.000026912 0.000003201 -0.000003259 16 1 -0.000026595 -0.000003138 -0.000003110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377516 RMS 0.000139925 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 -1.737167 0.723730 -0.171140 2 6 0 -0.905107 1.502506 0.524563 3 6 0 -0.903191 -1.503525 0.524684 4 6 0 -1.736384 -0.725868 -0.170914 5 1 0 -2.507021 1.181867 -0.818494 6 1 0 -2.505996 -1.185039 -0.817823 7 1 0 -0.955285 -2.598933 0.476336 8 1 0 -0.958371 2.597842 0.475857 9 6 0 2.519718 -0.661526 -0.363484 10 1 0 3.443096 -1.255731 -0.348704 11 1 0 1.592589 -1.253061 -0.378636 12 6 0 2.518840 0.664534 -0.363279 13 1 0 3.441431 1.259957 -0.348316 14 1 0 1.590926 1.254845 -0.378245 15 1 0 -0.123302 1.105620 1.185660 16 1 0 -0.121534 -1.105586 1.185323 --------------------------------------------------------------------- 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 2.130122 1.097711 4.102029 3.474286 2.465491 9 C 4.480737 4.147419 3.635123 4.260942 5.373382 10 H 5.548416 5.222771 4.440093 5.209547 6.447207 11 H 3.877890 3.827193 2.666016 3.376854 4.788439 12 C 4.260753 3.635089 4.147199 4.480754 5.072882 13 H 5.209300 4.439948 5.222519 5.548399 5.967515 14 H 3.376563 2.665817 3.826815 3.877783 4.122174 15 H 2.142733 1.098082 2.802277 2.792252 3.115215 16 H 2.792250 2.802273 1.098083 2.142733 3.865006 6 7 8 9 10 6 H 0.000000 7 H 2.465492 0.000000 8 H 4.287066 5.196776 0.000000 9 C 5.073292 4.066263 4.839946 0.000000 10 H 5.967978 4.672327 5.907863 1.098147 0.000000 11 H 4.122609 3.005663 4.697554 1.099869 1.850751 12 C 5.373687 4.839909 4.066058 1.326060 2.131169 13 H 6.447505 5.907808 4.671986 2.131169 2.515689 14 H 4.788636 4.697351 3.005337 2.129636 3.120000 15 H 3.865009 3.862519 1.851455 3.536695 4.544167 16 H 3.115215 1.851456 3.862514 3.093898 3.883603 11 12 13 14 15 11 H 0.000000 12 C 2.129636 0.000000 13 H 3.120000 1.098147 0.000000 14 H 2.507907 1.099871 1.850753 0.000000 15 H 3.309786 3.094299 3.883841 2.325220 0.000000 16 H 2.325066 3.535968 4.543408 3.308912 2.211208 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3702930 1.6650904 1.2855088 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.7896370336 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.746637505891E-01 A.U. after 9 cycles Convg = 0.5969D-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 -0.000070196 0.000000208 -0.000027535 2 6 -0.000139446 -0.000001242 0.000055403 3 6 -0.000139427 0.000001084 0.000055327 4 6 -0.000070489 -0.000000256 -0.000027251 5 1 -0.000000226 0.000000002 -0.000008685 6 1 -0.000000319 0.000000000 -0.000008593 7 1 -0.000011231 0.000000090 0.000004303 8 1 -0.000011187 -0.000000102 0.000004263 9 6 0.000205256 -0.000011747 -0.000029530 10 1 0.000002225 0.000007067 -0.000056935 11 1 0.000031614 0.000006831 0.000051513 12 6 0.000204864 0.000011951 -0.000029310 13 1 0.000002176 -0.000007009 -0.000056901 14 1 0.000031565 -0.000006856 0.000051547 15 1 -0.000017625 -0.000000118 0.000011231 16 1 -0.000017552 0.000000098 0.000011153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205256 RMS 0.000057341 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000001409 Magnitude of corrector gradient = 0.0004055324 Magnitude of analytic gradient = 0.0003972678 Magnitude of difference = 0.0000424625 Angle between gradients (degrees)= 5.9482 Pt 60 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24864 NET REACTION COORDINATE UP TO THIS POINT = 14.96277 # 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 -1.741850 0.723730 -0.173212 2 6 0 -0.914844 1.502427 0.528670 3 6 0 -0.912927 -1.503458 0.528786 4 6 0 -1.741088 -0.725871 -0.172964 5 1 0 -2.506848 1.181919 -0.826343 6 1 0 -2.505898 -1.185087 -0.825592 7 1 0 -0.964570 -2.598870 0.480076 8 1 0 -0.967623 2.597768 0.479567 9 6 0 2.533817 -0.661516 -0.365654 10 1 0 3.458693 -1.255809 -0.393959 11 1 0 1.605009 -1.252926 -0.337941 12 6 0 2.532913 0.664538 -0.365433 13 1 0 3.456978 1.260099 -0.393541 14 1 0 1.603297 1.254672 -0.337520 15 1 0 -0.138094 1.105484 1.195712 16 1 0 -0.136268 -1.105468 1.195309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335269 0.000000 3 C 2.477958 3.005885 0.000000 4 C 1.449602 2.477959 1.335269 0.000000 5 H 1.105323 2.115008 3.404145 2.157071 0.000000 6 H 2.157071 3.404146 2.115007 1.105322 2.367007 7 H 3.474280 4.101886 1.097710 2.130156 4.287157 8 H 2.130156 1.097710 4.101885 3.474280 2.465612 9 C 4.498585 4.168420 3.659089 4.279729 5.386909 10 H 5.568927 5.252327 4.474802 5.231386 6.458882 11 H 3.890471 3.833099 2.674694 3.391367 4.803579 12 C 4.279491 3.659031 4.168170 4.498596 5.087171 13 H 5.231065 4.474597 5.252047 5.568898 5.980020 14 H 3.391003 2.674454 3.832643 3.890314 4.139750 15 H 2.142830 1.098112 2.802095 2.792262 3.115372 16 H 2.792258 2.802089 1.098111 2.142828 3.865083 6 7 8 9 10 6 H 0.000000 7 H 2.465612 0.000000 8 H 4.287158 5.196638 0.000000 9 C 5.087671 4.087458 4.857716 0.000000 10 H 5.980607 4.704573 5.933411 1.099719 0.000000 11 H 4.140286 3.013877 4.702616 1.101461 1.854532 12 C 5.387251 4.857685 4.087193 1.326054 2.132045 13 H 6.459218 5.933374 4.704122 2.132043 2.515908 14 H 4.803762 4.702360 3.013497 2.130360 3.122210 15 H 3.865086 3.862310 1.851457 3.563602 4.586898 16 H 3.115370 1.851457 3.862304 3.124588 3.933461 11 12 13 14 15 11 H 0.000000 12 C 2.130358 0.000000 13 H 3.122206 1.099718 0.000000 14 H 2.507598 1.101464 1.854535 0.000000 15 H 3.309471 3.125041 3.933722 2.324973 0.000000 16 H 2.324789 3.562774 4.586040 3.308460 2.210953 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3644853 1.6481909 1.2759505 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6360983230 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.746353978722E-01 A.U. after 11 cycles Convg = 0.3040D-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=3.21D-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 -0.000027859 0.000036850 -0.000004379 2 6 -0.000139685 -0.000043116 0.000030828 3 6 -0.000139747 0.000042557 0.000030752 4 6 -0.000028270 -0.000036378 -0.000004128 5 1 0.000028679 -0.000009466 0.000016036 6 1 0.000028073 0.000009252 0.000015680 7 1 -0.000009270 0.000002314 0.000004096 8 1 -0.000009172 -0.000002374 0.000004117 9 6 0.000174726 -0.000836275 -0.000024936 10 1 -0.001054806 0.000488062 -0.000012576 11 1 0.001069573 0.000474719 0.000008003 12 6 0.000172460 0.000836449 -0.000024372 13 1 -0.001053634 -0.000488915 -0.000012714 14 1 0.001070730 -0.000473856 0.000007854 15 1 -0.000041213 0.000008065 -0.000017346 16 1 -0.000040585 -0.000007889 -0.000016914 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070730 RMS 0.000380700 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 -1.741691 0.723730 -0.173111 2 6 0 -0.914586 1.502432 0.528557 3 6 0 -0.912670 -1.503463 0.528673 4 6 0 -1.740931 -0.725871 -0.172862 5 1 0 -2.506801 1.181917 -0.826026 6 1 0 -2.505857 -1.185084 -0.825272 7 1 0 -0.964348 -2.598874 0.480000 8 1 0 -0.967398 2.597772 0.479490 9 6 0 2.533410 -0.661517 -0.365633 10 1 0 3.456339 -1.255783 -0.395550 11 1 0 1.606553 -1.252932 -0.336362 12 6 0 2.532503 0.664539 -0.365411 13 1 0 3.454618 1.260076 -0.395129 14 1 0 1.604836 1.254674 -0.335938 15 1 0 -0.137683 1.105491 1.195338 16 1 0 -0.135853 -1.105475 1.194931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335221 0.000000 3 C 2.477935 3.005895 0.000000 4 C 1.449601 2.477936 1.335221 0.000000 5 H 1.105273 2.114894 3.404075 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 4.101895 3.474265 2.465518 9 C 4.498051 4.167845 3.658431 4.279170 5.386459 10 H 5.566639 5.250401 4.472558 5.228959 6.456526 11 H 3.891604 3.833570 2.675357 3.392665 4.804991 12 C 4.278927 3.658369 4.167593 4.498061 5.086691 13 H 5.228631 4.472346 5.250120 5.566608 5.977483 14 H 3.392293 2.675112 3.833106 3.891440 4.141381 15 H 2.142716 1.098061 2.802086 2.792178 3.115201 16 H 2.792175 2.802081 1.098061 2.142716 3.864948 6 7 8 9 10 6 H 0.000000 7 H 2.465520 0.000000 8 H 4.287104 5.196647 0.000000 9 C 5.087200 4.086901 4.857248 0.000000 10 H 5.978080 4.702442 5.931697 1.098110 0.000000 11 H 4.141926 3.014555 4.703058 1.099859 1.850735 12 C 5.386803 4.857217 4.086631 1.326057 2.131201 13 H 6.456865 5.931662 4.701980 2.131201 2.515860 14 H 4.805170 4.702796 3.014170 2.129535 3.119938 15 H 3.864951 3.862306 1.851423 3.562820 4.585142 16 H 3.115201 1.851424 3.862300 3.123688 3.931421 11 12 13 14 15 11 H 0.000000 12 C 2.129535 0.000000 13 H 3.119937 1.098110 0.000000 14 H 2.507606 1.099861 1.850737 0.000000 15 H 3.309172 3.124142 3.931680 2.324528 0.000000 16 H 2.324346 3.561986 4.584279 3.308151 2.210966 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3647560 1.6487571 1.2762644 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6489340267 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.746277449338E-01 A.U. after 9 cycles Convg = 0.2289D-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 -0.000053834 0.000000069 -0.000024187 2 6 -0.000116373 -0.000000809 0.000049754 3 6 -0.000116375 0.000000672 0.000049682 4 6 -0.000054167 -0.000000098 -0.000023867 5 1 0.000000430 0.000000020 -0.000007659 6 1 0.000000333 -0.000000014 -0.000007562 7 1 -0.000009532 0.000000050 0.000004009 8 1 -0.000009488 -0.000000061 0.000003972 9 6 0.000166685 0.000002872 -0.000027130 10 1 0.000012559 -0.000001188 -0.000043154 11 1 0.000015218 -0.000000997 0.000038375 12 6 0.000166287 -0.000002709 -0.000026895 13 1 0.000012484 0.000001265 -0.000043114 14 1 0.000015143 0.000000947 0.000038415 15 1 -0.000014720 -0.000000061 0.000009721 16 1 -0.000014649 0.000000041 0.000009641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166685 RMS 0.000046620 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 = 0.0003243702 Magnitude of analytic gradient = 0.0003229922 Magnitude of difference = 0.0000071533 Angle between gradients (degrees)= 1.2425 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 -1.742547 0.723729 -0.173166 2 6 0 -0.915476 1.502435 0.528529 3 6 0 -0.913560 -1.503467 0.528643 4 6 0 -1.741793 -0.725870 -0.172911 5 1 0 -2.507761 1.181915 -0.825951 6 1 0 -2.506836 -1.185082 -0.825176 7 1 0 -0.965453 -2.598879 0.480192 8 1 0 -0.968493 2.597776 0.479673 9 6 0 2.535089 -0.661517 -0.365574 10 1 0 3.457725 -1.255822 -0.388789 11 1 0 1.608468 -1.252892 -0.342839 12 6 0 2.534176 0.664540 -0.365349 13 1 0 3.455993 1.260123 -0.388363 14 1 0 1.606739 1.254630 -0.342410 15 1 0 -0.138279 1.105521 1.194965 16 1 0 -0.136437 -1.105507 1.194542 --------------------------------------------------------------------- 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 3.404067 2.157038 0.000000 6 H 2.157038 3.404069 2.114881 1.105267 2.366997 7 H 3.474260 4.101903 1.097711 2.130120 4.287089 8 H 2.130120 1.097711 4.101903 3.474260 2.465495 9 C 4.500456 4.169953 3.660832 4.281704 5.388926 10 H 5.568478 5.251127 4.473382 5.230912 6.459156 11 H 3.894242 3.836847 2.680093 3.395714 4.806768 12 C 4.281449 3.660763 4.169696 4.500466 5.089299 13 H 5.230569 4.473158 5.250840 5.568444 5.980298 14 H 3.395323 2.679834 3.836371 3.894070 4.143454 15 H 2.142714 1.098050 2.802117 2.792192 3.115186 16 H 2.792189 2.802112 1.098050 2.142713 3.864954 6 7 8 9 10 6 H 0.000000 7 H 2.465496 0.000000 8 H 4.287090 5.196656 0.000000 9 C 5.089829 4.089314 4.859271 0.000000 10 H 5.980922 4.703556 5.932609 1.097723 0.000000 11 H 4.144028 3.018962 4.705836 1.099486 1.849830 12 C 5.389281 4.859244 4.089028 1.326057 2.131029 13 H 6.459502 5.932577 4.703070 2.131029 2.515946 14 H 4.806949 4.705569 3.018556 2.129317 3.119402 15 H 3.864957 3.862344 1.851411 3.564352 4.584263 16 H 3.115186 1.851412 3.862338 3.125403 3.930335 11 12 13 14 15 11 H 0.000000 12 C 2.129317 0.000000 13 H 3.119402 1.097722 0.000000 14 H 2.507522 1.099487 1.849833 0.000000 15 H 3.313318 3.125870 3.930600 2.330417 0.000000 16 H 2.330227 3.563496 4.583378 3.312270 2.211029 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3647471 1.6468451 1.2751166 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6325488604 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.746286251249E-01 A.U. after 9 cycles Convg = 0.9309D-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 -0.000058324 -0.000002899 -0.000019108 2 6 -0.000096882 0.000003215 0.000033149 3 6 -0.000096885 -0.000003353 0.000033081 4 6 -0.000058655 0.000002885 -0.000018787 5 1 -0.000004139 0.000001025 -0.000008538 6 1 -0.000004258 -0.000001032 -0.000008447 7 1 -0.000008794 -0.000000268 0.000002569 8 1 -0.000008747 0.000000264 0.000002531 9 6 0.000144490 0.000198043 -0.000015639 10 1 0.000270145 -0.000116607 -0.000056173 11 1 -0.000236356 -0.000111211 0.000051889 12 6 0.000144409 -0.000197896 -0.000015485 13 1 0.000269870 0.000117017 -0.000056086 14 1 -0.000236611 0.000110830 0.000051976 15 1 -0.000009674 -0.000001435 0.000011574 16 1 -0.000009589 0.000001422 0.000011495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270145 RMS 0.000099086 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000006042 Magnitude of corrector gradient = 0.0002599827 Magnitude of analytic gradient = 0.0006864858 Magnitude of difference = 0.0006200538 Angle between gradients (degrees)= 64.3725 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 -1.741712 0.723730 -0.173024 2 6 0 -0.914392 1.502438 0.528384 3 6 0 -0.912476 -1.503468 0.528500 4 6 0 -1.740953 -0.725871 -0.172775 5 1 0 -2.507015 1.181914 -0.825722 6 1 0 -2.506072 -1.185082 -0.824966 7 1 0 -0.964152 -2.598879 0.479814 8 1 0 -0.967200 2.597777 0.479303 9 6 0 2.533238 -0.661516 -0.365539 10 1 0 3.456610 -1.255794 -0.396001 11 1 0 1.605962 -1.252960 -0.335761 12 6 0 2.532329 0.664537 -0.365317 13 1 0 3.454886 1.260091 -0.395580 14 1 0 1.604242 1.254699 -0.335338 15 1 0 -0.137325 1.105497 1.194984 16 1 0 -0.135496 -1.105481 1.194577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335222 0.000000 3 C 2.477939 3.005906 0.000000 4 C 1.449601 2.477940 1.335222 0.000000 5 H 1.105276 2.114896 3.404078 2.157043 0.000000 6 H 2.157043 3.404080 2.114897 1.105276 2.366996 7 H 3.474267 4.101906 1.097710 2.130130 4.287103 8 H 2.130130 1.097710 4.101905 3.474267 2.465519 9 C 4.497907 4.167486 3.658023 4.279019 5.386478 10 H 5.566937 5.250523 4.472690 5.229274 6.456927 11 H 3.891106 3.832903 2.674366 3.392083 4.804711 12 C 4.278774 3.657959 4.167234 4.497916 5.086712 13 H 5.228943 4.472475 5.250241 5.566905 5.977909 14 H 3.391708 2.674118 3.832437 3.890940 4.141039 15 H 2.142720 1.098066 2.802099 2.792184 3.115208 16 H 2.792181 2.802094 1.098067 2.142720 3.864956 6 7 8 9 10 6 H 0.000000 7 H 2.465521 0.000000 8 H 4.287104 5.196657 0.000000 9 C 5.087222 4.086530 4.856935 0.000000 10 H 5.978510 4.702559 5.931801 1.098504 0.000000 11 H 4.141588 3.013660 4.702517 1.100242 1.851630 12 C 5.386822 4.856904 4.086258 1.326054 2.131410 13 H 6.457264 5.931767 4.702092 2.131410 2.515886 14 H 4.804887 4.702253 3.013273 2.129748 3.120501 15 H 3.864959 3.862320 1.851430 3.562228 4.585117 16 H 3.115208 1.851431 3.862314 3.123012 3.931381 11 12 13 14 15 11 H 0.000000 12 C 2.129748 0.000000 13 H 3.120500 1.098504 0.000000 14 H 2.507660 1.100243 1.851632 0.000000 15 H 3.308255 3.123466 3.931637 2.323188 0.000000 16 H 2.323007 3.561393 4.584252 3.307231 2.210978 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3650449 1.6489536 1.2763535 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6495491233 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.746283471699E-01 A.U. after 9 cycles Convg = 0.9616D-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 -0.000054044 0.000001146 -0.000025371 2 6 -0.000118424 -0.000002648 0.000053866 3 6 -0.000118436 0.000002538 0.000053773 4 6 -0.000054366 -0.000001205 -0.000025032 5 1 0.000002148 -0.000000507 -0.000007096 6 1 0.000002075 0.000000528 -0.000006963 7 1 -0.000009193 0.000000262 0.000004153 8 1 -0.000009145 -0.000000281 0.000004107 9 6 0.000176596 -0.000205072 -0.000030238 10 1 -0.000246995 0.000120966 -0.000033253 11 1 0.000267815 0.000115072 0.000029353 12 6 0.000175785 0.000205240 -0.000029905 13 1 -0.000246843 -0.000121223 -0.000033261 14 1 0.000267946 -0.000114791 0.000029347 15 1 -0.000017488 0.000000855 0.000008314 16 1 -0.000017431 -0.000000882 0.000008205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267946 RMS 0.000103610 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000010600 Magnitude of corrector gradient = 0.0003579016 Magnitude of analytic gradient = 0.0007178283 Magnitude of difference = 0.0006410798 Angle between gradients (degrees)= 63.1105 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 -1.742038 0.723730 -0.173190 2 6 0 -0.915101 1.502435 0.528675 3 6 0 -0.913185 -1.503466 0.528790 4 6 0 -1.741282 -0.725871 -0.172938 5 1 0 -2.507064 1.181916 -0.826208 6 1 0 -2.506130 -1.185083 -0.825443 7 1 0 -0.964966 -2.598878 0.480221 8 1 0 -0.968011 2.597775 0.479706 9 6 0 2.534257 -0.661517 -0.365684 10 1 0 3.457038 -1.255809 -0.391877 11 1 0 1.607509 -1.252909 -0.340033 12 6 0 2.533346 0.664540 -0.365461 13 1 0 3.455311 1.260107 -0.391454 14 1 0 1.605785 1.254649 -0.339606 15 1 0 -0.138179 1.105510 1.195441 16 1 0 -0.136343 -1.105495 1.195025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335223 0.000000 3 C 2.477937 3.005901 0.000000 4 C 1.449600 2.477939 1.335223 0.000000 5 H 1.105274 2.114896 3.404078 2.157042 0.000000 6 H 2.157043 3.404079 2.114897 1.105274 2.366998 7 H 3.474264 4.101902 1.097711 2.130127 4.287100 8 H 2.130127 1.097711 4.101901 3.474264 2.465513 9 C 4.499184 4.169009 3.659757 4.280364 5.387508 10 H 5.567476 5.250803 4.473009 5.229847 6.457682 11 H 3.892866 3.835380 2.677971 3.394125 4.805668 12 C 4.280115 3.659691 4.168754 4.499194 5.087799 13 H 5.229510 4.472791 5.250518 5.567444 5.978715 14 H 3.393743 2.677719 3.834908 3.892697 4.142173 15 H 2.142725 1.098059 2.802109 2.792195 3.115208 16 H 2.792192 2.802104 1.098059 2.142725 3.864965 6 7 8 9 10 6 H 0.000000 7 H 2.465514 0.000000 8 H 4.287101 5.196654 0.000000 9 C 5.088319 4.088213 4.858348 0.000000 10 H 5.979327 4.703032 5.932186 1.097905 0.000000 11 H 4.142734 3.016965 4.704577 1.099666 1.850258 12 C 5.387857 4.858319 4.087935 1.326057 2.131113 13 H 6.458024 5.932152 4.702558 2.131113 2.515917 14 H 4.805848 4.704312 3.016568 2.129421 3.119659 15 H 3.864968 3.862332 1.851419 3.563904 4.584866 16 H 3.115208 1.851420 3.862327 3.124905 3.931061 11 12 13 14 15 11 H 0.000000 12 C 2.129421 0.000000 13 H 3.119658 1.097905 0.000000 14 H 2.507559 1.099667 1.850260 0.000000 15 H 3.311684 3.125366 3.931323 2.328094 0.000000 16 H 2.327907 3.563058 4.583990 3.310647 2.211007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3645097 1.6477843 1.2757003 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6401310049 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.746280708567E-01 A.U. after 9 cycles Convg = 0.5156D-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 -0.000053902 0.000001918 -0.000019487 2 6 -0.000107221 -0.000002660 0.000038270 3 6 -0.000107222 0.000002496 0.000038198 4 6 -0.000054248 -0.000001908 -0.000019157 5 1 0.000000311 -0.000000288 -0.000005893 6 1 0.000000176 0.000000275 -0.000005826 7 1 -0.000009328 0.000000079 0.000003384 8 1 -0.000009281 -0.000000089 0.000003351 9 6 0.000152411 0.000104018 -0.000019936 10 1 0.000148769 -0.000061762 -0.000051049 11 1 -0.000116334 -0.000057763 0.000046193 12 6 0.000152182 -0.000103865 -0.000019747 13 1 0.000148591 0.000062020 -0.000050984 14 1 -0.000116498 0.000057534 0.000046256 15 1 -0.000014256 -0.000000104 0.000008238 16 1 -0.000014150 0.000000097 0.000008190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152411 RMS 0.000064100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000005712 Magnitude of corrector gradient = 0.0002885751 Magnitude of analytic gradient = 0.0004440973 Magnitude of difference = 0.0003262237 Angle between gradients (degrees)= 47.2220 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 -1.741930 0.723730 -0.173051 2 6 0 -0.914637 1.502438 0.528381 3 6 0 -0.912721 -1.503469 0.528497 4 6 0 -1.741173 -0.725871 -0.172800 5 1 0 -2.507240 1.181913 -0.825733 6 1 0 -2.506303 -1.185081 -0.824971 7 1 0 -0.964455 -2.598880 0.479870 8 1 0 -0.967501 2.597778 0.479357 9 6 0 2.533688 -0.661516 -0.365515 10 1 0 3.456806 -1.255795 -0.394353 11 1 0 1.606654 -1.252947 -0.337318 12 6 0 2.532778 0.664538 -0.365292 13 1 0 3.455080 1.260092 -0.393930 14 1 0 1.604932 1.254687 -0.336892 15 1 0 -0.137514 1.105505 1.194908 16 1 0 -0.135681 -1.105489 1.194495 --------------------------------------------------------------------- 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 3.404074 2.114887 1.105271 2.366994 7 H 3.474264 4.101908 1.097710 2.130125 4.287095 8 H 2.130125 1.097710 4.101907 3.474265 2.465508 9 C 4.498540 4.168056 3.658671 4.279686 5.387113 10 H 5.567257 5.250600 4.472780 5.229616 6.457426 11 H 3.891947 3.833862 2.675752 3.393055 4.805332 12 C 4.279438 3.658607 4.167803 4.498549 5.087383 13 H 5.229282 4.472563 5.250317 5.567225 5.978447 14 H 3.392675 2.675501 3.833392 3.891780 4.141765 15 H 2.142712 1.098059 2.802105 2.792182 3.115193 16 H 2.792179 2.802100 1.098060 2.142712 3.864949 6 7 8 9 10 6 H 0.000000 7 H 2.465509 0.000000 8 H 4.287097 5.196659 0.000000 9 C 5.087900 4.087183 4.857482 0.000000 10 H 5.979055 4.702733 5.931938 1.098247 0.000000 11 H 4.142321 3.014952 4.703331 1.099990 1.851033 12 C 5.387461 4.857452 4.086906 1.326055 2.131279 13 H 6.457767 5.931905 4.702261 2.131279 2.515888 14 H 4.805511 4.703066 3.014559 2.129610 3.120137 15 H 3.864952 3.862328 1.851424 3.562668 4.584825 16 H 3.115193 1.851425 3.862322 3.123503 3.931029 11 12 13 14 15 11 H 0.000000 12 C 2.129610 0.000000 13 H 3.120137 1.098247 0.000000 14 H 2.507635 1.099991 1.851035 0.000000 15 H 3.309401 3.123962 3.931290 2.324819 0.000000 16 H 2.324635 3.561826 4.583954 3.308369 2.210994 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3650338 1.6484510 1.2760531 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6459280055 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.746279429160E-01 A.U. after 9 cycles Convg = 0.3324D-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 -0.000056148 -0.000001690 -0.000025302 2 6 -0.000113332 0.000000959 0.000050454 3 6 -0.000113337 -0.000001076 0.000050368 4 6 -0.000056480 0.000001640 -0.000024962 5 1 -0.000000738 0.000000379 -0.000008590 6 1 -0.000000818 -0.000000366 -0.000008470 7 1 -0.000008814 -0.000000009 0.000003601 8 1 -0.000008768 -0.000000003 0.000003559 9 6 0.000169248 -0.000071459 -0.000026980 10 1 -0.000076656 0.000042398 -0.000040713 11 1 0.000100499 0.000039949 0.000036777 12 6 0.000168657 0.000071623 -0.000026700 13 1 -0.000076634 -0.000042428 -0.000040692 14 1 0.000100512 -0.000039895 0.000036799 15 1 -0.000013624 -0.000000231 0.000010475 16 1 -0.000013566 0.000000208 0.000010374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169248 RMS 0.000056425 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001914 Magnitude of corrector gradient = 0.0003348568 Magnitude of analytic gradient = 0.0003909269 Magnitude of difference = 0.0002242837 Angle between gradients (degrees)= 34.9281 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 = 15.21073 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 6 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001206 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 -1.230742 0.693018 -0.284975 2 6 0 -0.341673 1.409540 0.511733 3 6 0 -0.339782 -1.409822 0.511874 4 6 0 -1.229831 -0.694554 -0.284902 5 1 0 -1.823597 1.224125 -1.046716 6 1 0 -1.821968 -1.226547 -1.046586 7 1 0 -0.240099 -2.495578 0.371502 8 1 0 -0.243311 2.495408 0.371218 9 6 0 1.467586 -0.697495 -0.242140 10 1 0 2.039374 -1.237000 0.528611 11 1 0 1.339607 -1.237325 -1.192389 12 6 0 1.466793 0.699180 -0.241983 13 1 0 2.037828 1.239171 0.528982 14 1 0 1.338308 1.239107 -1.192108 15 1 0 -0.077547 1.051651 1.519637 16 1 0 -0.076151 -1.051428 1.519725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392332 0.000000 3 C 2.418824 2.819362 0.000000 4 C 1.387572 2.418814 1.392353 0.000000 5 H 1.101727 2.158527 3.401262 2.148080 0.000000 6 H 2.148099 3.401262 2.158533 1.101728 2.450672 7 H 3.402863 3.908955 1.099322 2.157342 4.284273 8 H 2.157363 1.099331 3.908952 3.402877 2.474672 9 C 3.035841 2.877732 2.083874 2.697758 3.895106 10 H 3.883368 3.560034 2.385484 3.412294 4.843690 11 H 3.340107 3.568841 2.398879 2.778515 4.010713 12 C 2.697884 2.084046 2.877482 3.035806 3.427803 13 H 3.412382 2.385655 3.559562 3.883206 4.170570 14 H 2.778690 2.398845 3.568805 3.340271 3.165281 15 H 2.171428 1.101689 2.672677 2.762852 3.108795 16 H 2.762808 2.672623 1.101685 2.171408 3.849458 6 7 8 9 10 6 H 0.000000 7 H 2.474616 0.000000 8 H 4.284305 4.990987 0.000000 9 C 3.427564 2.554574 3.673963 0.000000 10 H 4.170290 2.608581 4.377932 1.100938 0.000000 11 H 3.164953 2.554295 4.345549 1.100349 1.857826 12 C 3.895094 3.673734 2.554781 1.396675 2.161124 13 H 4.843573 4.377453 2.608949 2.161129 2.476171 14 H 4.010981 4.345586 2.554173 2.160921 3.095719 15 H 3.849505 3.731953 1.852236 2.924177 3.271301 16 H 3.108777 1.852260 3.731896 2.369085 2.343542 11 12 13 14 15 11 H 0.000000 12 C 2.160903 0.000000 13 H 3.095749 1.100934 0.000000 14 H 2.476432 1.100349 1.857815 0.000000 15 H 3.821364 2.369078 2.343368 3.064857 0.000000 16 H 3.065044 2.923853 3.270676 3.821162 2.103079 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3905046 3.8933749 2.4704305 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2993127844 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.110500700113 A.U. after 15 cycles Convg = 0.9547D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.58D-01 Max=4.02D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.71D-02 Max=2.69D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.00D-03 Max=2.96D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.78D-04 Max=9.68D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.66D-04 Max=2.03D-03 LinEq1: Iter= 5 NonCon= 51 RMS=2.10D-05 Max=9.39D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.51D-06 Max=1.06D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.16D-07 Max=9.97D-07 LinEq1: Iter= 8 NonCon= 12 RMS=2.69D-08 Max=1.96D-07 LinEq1: Iter= 9 NonCon= 0 RMS=4.43D-09 Max=3.89D-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 -0.001704802 -0.004112654 -0.002153416 2 6 0.014309838 -0.003645246 -0.003117001 3 6 0.014290861 0.003672197 -0.003135149 4 6 -0.001703727 0.004102347 -0.002148323 5 1 -0.000465032 0.000174786 0.000551659 6 1 -0.000465879 -0.000172308 0.000553529 7 1 0.000207411 0.000186669 -0.000144421 8 1 0.000206315 -0.000194658 -0.000148148 9 6 -0.012839137 -0.006976053 0.005231496 10 1 0.000738500 0.000389620 -0.000528319 11 1 0.000872922 0.000382111 -0.000123719 12 6 -0.012841202 0.006969647 0.005219349 13 1 0.000737349 -0.000388904 -0.000527045 14 1 0.000872990 -0.000383554 -0.000123638 15 1 -0.001110670 0.000428696 0.000294853 16 1 -0.001105738 -0.000432695 0.000298293 ------------------------------------------------------------------- Cartesian Forces: Max 0.014309838 RMS 0.004550227 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 0.24948 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232638 0.688216 -0.287407 2 6 0 -0.325142 1.405356 0.507752 3 6 0 -0.323264 -1.405620 0.507883 4 6 0 -1.231734 -0.689758 -0.287332 5 1 0 -1.830630 1.226956 -1.039337 6 1 0 -1.829018 -1.229371 -1.039197 7 1 0 -0.237467 -2.493364 0.369498 8 1 0 -0.240670 2.493178 0.369184 9 6 0 1.452562 -0.705146 -0.235982 10 1 0 2.051238 -1.232982 0.523080 11 1 0 1.351425 -1.233423 -1.196478 12 6 0 1.451765 0.706821 -0.235835 13 1 0 2.049682 1.235176 0.523457 14 1 0 1.350132 1.235207 -1.196214 15 1 0 -0.092070 1.056520 1.527041 16 1 0 -0.090637 -1.056339 1.527125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403608 0.000000 3 C 2.417353 2.810977 0.000000 4 C 1.377974 2.417347 1.403618 0.000000 5 H 1.101469 2.166057 3.405364 2.144290 0.000000 6 H 2.144294 3.405360 2.166060 1.101468 2.456327 7 H 3.397697 3.902156 1.099863 2.161710 4.285297 8 H 2.161712 1.099860 3.902138 3.397690 2.472898 9 C 3.025624 2.857900 2.048794 2.684831 3.893295 10 H 3.889953 3.550809 2.380817 3.424874 4.854003 11 H 3.346115 3.560678 2.395638 2.791922 4.025373 12 C 2.684963 2.048969 2.857665 3.025599 3.419105 13 H 3.424951 2.380965 3.550340 3.889786 4.183206 14 H 2.792101 2.395619 3.560642 3.346279 3.184639 15 H 2.174571 1.102252 2.674746 2.764103 3.104502 16 H 2.764084 2.674707 1.102255 2.174566 3.850680 6 7 8 9 10 6 H 0.000000 7 H 2.472880 0.000000 8 H 4.285295 4.986543 0.000000 9 C 3.418879 2.533876 3.669133 0.000000 10 H 4.182955 2.617312 4.377304 1.101453 0.000000 11 H 3.184332 2.562091 4.344377 1.100845 1.856508 12 C 3.893298 3.668940 2.534059 1.411967 2.167523 13 H 4.853884 4.376844 2.617647 2.167521 2.468158 14 H 4.025642 4.344441 2.561954 2.167374 3.088605 15 H 3.850696 3.736673 1.851134 2.932167 3.292951 16 H 3.104499 1.851135 3.736630 2.369250 2.372116 11 12 13 14 15 11 H 0.000000 12 C 2.167360 0.000000 13 H 3.088643 1.101448 0.000000 14 H 2.468631 1.100840 1.856512 0.000000 15 H 3.839931 2.369272 2.371961 3.086744 0.000000 16 H 3.086894 2.931853 3.292317 3.839736 2.112859 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4022962 3.9267584 2.4852380 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3856283088 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.106944661103 A.U. after 13 cycles Convg = 0.2985D-08 -V/T = 1.0050 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.93D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.48D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.65D-03 Max=2.07D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.26D-04 Max=5.72D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.07D-04 Max=1.47D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.63D-05 Max=1.01D-04 LinEq1: Iter= 6 NonCon= 51 RMS=2.25D-06 Max=1.29D-05 LinEq1: Iter= 7 NonCon= 51 RMS=1.87D-07 Max=8.60D-07 LinEq1: Iter= 8 NonCon= 7 RMS=2.12D-08 Max=1.38D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.43D-09 Max=2.79D-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 -0.002893492 -0.007071697 -0.003968935 2 6 0.028390733 -0.007517967 -0.007042532 3 6 0.028380761 0.007548536 -0.007051932 4 6 -0.002904354 0.007066486 -0.003969302 5 1 -0.001022310 0.000400450 0.001146639 6 1 -0.001022779 -0.000401256 0.001147094 7 1 0.000418185 0.000379553 -0.000311017 8 1 0.000419990 -0.000379762 -0.000311897 9 6 -0.025944190 -0.012834274 0.010728107 10 1 0.001510135 0.000710729 -0.000927347 11 1 0.001625693 0.000688139 -0.000358142 12 6 -0.025954312 0.012808188 0.010716898 13 1 0.001510067 -0.000707310 -0.000926937 14 1 0.001627893 -0.000686832 -0.000359567 15 1 -0.002072350 0.000777925 0.000744588 16 1 -0.002069670 -0.000780908 0.000744280 ------------------------------------------------------------------- Cartesian Forces: Max 0.028390733 RMS 0.009023796 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 = 0.49888 # 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 -1.234258 0.684167 -0.289703 2 6 0 -0.308525 1.400979 0.503442 3 6 0 -0.306651 -1.401224 0.503569 4 6 0 -1.233360 -0.685712 -0.289628 5 1 0 -1.838133 1.229988 -1.031290 6 1 0 -1.836522 -1.232410 -1.031147 7 1 0 -0.234443 -2.490897 0.367234 8 1 0 -0.237634 2.490710 0.366916 9 6 0 1.437284 -0.712476 -0.229628 10 1 0 2.062120 -1.228469 0.517465 11 1 0 1.362255 -1.229024 -1.199705 12 6 0 1.436481 0.714135 -0.229487 13 1 0 2.060562 1.230685 0.517843 14 1 0 1.360977 1.230818 -1.199449 15 1 0 -0.105875 1.061466 1.533181 16 1 0 -0.104426 -1.061303 1.533262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414171 0.000000 3 C 2.416318 2.802204 0.000000 4 C 1.369879 2.416311 1.414181 0.000000 5 H 1.101152 2.173555 3.409473 2.141429 0.000000 6 H 2.141432 3.409468 2.173558 1.101151 2.462398 7 H 3.392967 3.894963 1.100540 2.165178 4.286336 8 H 2.165180 1.100536 3.894944 3.392959 2.471031 9 C 3.015188 2.837592 2.013271 2.671451 3.891553 10 H 3.895613 3.540359 2.375103 3.436011 4.863602 11 H 3.351161 3.550933 2.390824 2.803684 4.039503 12 C 2.671586 2.013451 2.837363 3.015168 3.410585 13 H 3.436081 2.375243 3.539894 3.895447 4.195192 14 H 2.803875 2.390822 3.550901 3.351335 3.203527 15 H 2.176812 1.103041 2.676800 2.765228 3.099295 16 H 2.765210 2.676755 1.103045 2.176807 3.851321 6 7 8 9 10 6 H 0.000000 7 H 2.471015 0.000000 8 H 4.286332 4.981608 0.000000 9 C 3.410362 2.512706 3.663552 0.000000 10 H 4.194952 2.624975 4.375365 1.102187 0.000000 11 H 3.203217 2.568475 4.341700 1.101589 1.854314 12 C 3.891561 3.663372 2.512882 1.426612 2.173263 13 H 4.863484 4.374918 2.625290 2.173262 2.459155 14 H 4.039780 4.341776 2.568343 2.173193 3.080176 15 H 3.851335 3.741022 1.849398 2.938657 3.312957 16 H 3.099294 1.849395 3.740976 2.367769 2.398689 11 12 13 14 15 11 H 0.000000 12 C 2.173177 0.000000 13 H 3.080223 1.102182 0.000000 14 H 2.459842 1.101584 1.854322 0.000000 15 H 3.856218 2.367805 2.398541 3.106060 0.000000 16 H 3.106185 2.938343 3.312320 3.856026 2.122770 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4153019 3.9620701 2.5004046 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4896154754 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.101294952875 A.U. after 13 cycles Convg = 0.2336D-08 -V/T = 1.0047 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.40D-01 Max=3.70D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.21D-02 Max=2.53D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.44D-03 Max=2.17D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.55D-04 Max=3.99D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.48D-05 Max=8.15D-04 LinEq1: Iter= 5 NonCon= 51 RMS=1.14D-05 Max=1.20D-04 LinEq1: Iter= 6 NonCon= 51 RMS=1.54D-06 Max=8.61D-06 LinEq1: Iter= 7 NonCon= 39 RMS=1.50D-07 Max=8.25D-07 LinEq1: Iter= 8 NonCon= 3 RMS=1.81D-08 Max=9.42D-08 LinEq1: Iter= 9 NonCon= 0 RMS=2.58D-09 Max=1.76D-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 -0.003309557 -0.008226418 -0.005148219 2 6 0.039560403 -0.010905142 -0.010736351 3 6 0.039548526 0.010948999 -0.010747564 4 6 -0.003322201 0.008220647 -0.005149256 5 1 -0.001514246 0.000612398 0.001705969 6 1 -0.001514180 -0.000613934 0.001706305 7 1 0.000664225 0.000549733 -0.000484399 8 1 0.000666591 -0.000549563 -0.000484968 9 6 -0.036681299 -0.016825781 0.015395016 10 1 0.001939667 0.001017571 -0.001214545 11 1 0.002024676 0.000987330 -0.000411518 12 6 -0.036695210 0.016786645 0.015381643 13 1 0.001939782 -0.001013322 -0.001214180 14 1 0.002028044 -0.000985714 -0.000413109 15 1 -0.002669065 0.001033514 0.000907943 16 1 -0.002666157 -0.001036964 0.000907233 ------------------------------------------------------------------- Cartesian Forces: Max 0.039560403 RMS 0.012577832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.74829 # 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 -1.235512 0.680916 -0.291800 2 6 0 -0.291848 1.396321 0.498696 3 6 0 -0.289979 -1.396548 0.498818 4 6 0 -1.234619 -0.682462 -0.291726 5 1 0 -1.845982 1.233248 -1.022561 6 1 0 -1.844370 -1.235678 -1.022417 7 1 0 -0.230810 -2.488128 0.364629 8 1 0 -0.233989 2.487942 0.364309 9 6 0 1.421691 -0.719320 -0.223043 10 1 0 2.071640 -1.223539 0.511970 11 1 0 1.371709 -1.224208 -1.201939 12 6 0 1.420882 0.720962 -0.222908 13 1 0 2.070083 1.225776 0.512350 14 1 0 1.370449 1.226009 -1.201692 15 1 0 -0.118540 1.066300 1.537925 16 1 0 -0.117078 -1.066154 1.538002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423795 0.000000 3 C 2.415567 2.792870 0.000000 4 C 1.363378 2.415559 1.423806 0.000000 5 H 1.100798 2.180860 3.413439 2.139586 0.000000 6 H 2.139589 3.413434 2.180863 1.100797 2.468927 7 H 3.388682 3.887241 1.101387 2.167686 4.287390 8 H 2.167688 1.101383 3.887222 3.388673 2.469046 9 C 3.004349 2.816569 1.977255 2.657453 3.889657 10 H 3.900032 3.528445 2.367985 3.445293 4.872202 11 H 3.354915 3.539316 2.384007 2.813347 4.052752 12 C 2.657590 1.977440 2.816343 3.004334 3.402100 13 H 3.445358 2.368120 3.527983 3.899868 4.206135 14 H 2.813550 2.384021 3.539289 3.355098 3.221424 15 H 2.178082 1.104059 2.678574 2.766121 3.093221 16 H 2.766102 2.678523 1.104064 2.178077 3.851342 6 7 8 9 10 6 H 0.000000 7 H 2.469029 0.000000 8 H 4.287387 4.976071 0.000000 9 C 3.401878 2.490943 3.656883 0.000000 10 H 4.205904 2.631002 4.371822 1.103140 0.000000 11 H 3.221106 2.572878 4.337218 1.102564 1.851321 12 C 3.889669 3.656712 2.491113 1.440281 2.178214 13 H 4.872085 4.371386 2.631299 2.178213 2.449315 14 H 4.053036 4.337304 2.572753 2.178229 3.070601 15 H 3.851356 3.744755 1.847098 2.943087 3.330592 16 H 3.093222 1.847092 3.744706 2.364188 2.422396 11 12 13 14 15 11 H 0.000000 12 C 2.178211 0.000000 13 H 3.070657 1.103133 0.000000 14 H 2.450217 1.102558 1.851331 0.000000 15 H 3.869642 2.364237 2.422254 3.122195 0.000000 16 H 3.122298 2.942772 3.329952 3.869453 2.132454 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4301658 4.0000327 2.5162653 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6172302364 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.940918487561E-01 A.U. after 12 cycles Convg = 0.3772D-08 -V/T = 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.22D-01 Max=3.45D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.95D-02 Max=2.35D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.31D-03 Max=2.25D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.49D-04 Max=3.80D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.01D-05 Max=8.59D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.90D-06 Max=9.54D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.24D-06 Max=8.11D-06 LinEq1: Iter= 7 NonCon= 25 RMS=1.35D-07 Max=8.20D-07 LinEq1: Iter= 8 NonCon= 3 RMS=1.57D-08 Max=7.43D-08 LinEq1: Iter= 9 NonCon= 0 RMS=2.02D-09 Max=1.12D-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 -0.002957905 -0.007912491 -0.005624226 2 6 0.047505846 -0.013773065 -0.014115012 3 6 0.047491499 0.013826524 -0.014128082 4 6 -0.002969914 0.007906975 -0.005625532 5 1 -0.001883176 0.000788220 0.002192042 6 1 -0.001882693 -0.000790235 0.002192278 7 1 0.000951345 0.000717740 -0.000664411 8 1 0.000954022 -0.000717200 -0.000664822 9 6 -0.044787810 -0.018750026 0.019080612 10 1 0.001999822 0.001280208 -0.001368525 11 1 0.002065745 0.001245909 -0.000300027 12 6 -0.044803448 0.018701122 0.019065402 13 1 0.002000278 -0.001275667 -0.001368145 14 1 0.002069893 -0.001244453 -0.000301772 15 1 -0.002878326 0.001173272 0.000815504 16 1 -0.002875178 -0.001176832 0.000814717 ------------------------------------------------------------------- Cartesian Forces: Max 0.047505846 RMS 0.015144612 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 = 0.99769 # 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 -1.236382 0.678375 -0.293681 2 6 0 -0.275162 1.391387 0.493501 3 6 0 -0.273298 -1.391595 0.493619 4 6 0 -1.235493 -0.679923 -0.293607 5 1 0 -1.854018 1.236701 -1.013202 6 1 0 -1.852403 -1.239141 -1.013057 7 1 0 -0.226465 -2.485051 0.361651 8 1 0 -0.229634 2.484868 0.361330 9 6 0 1.405813 -0.725629 -0.216238 10 1 0 2.079537 -1.218289 0.506776 11 1 0 1.379543 -1.219064 -1.203151 12 6 0 1.404999 0.727253 -0.216108 13 1 0 2.077982 1.220544 0.507157 14 1 0 1.378299 1.220871 -1.202911 15 1 0 -0.129781 1.070891 1.541235 16 1 0 -0.128306 -1.070758 1.541308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432476 0.000000 3 C 2.414984 2.782983 0.000000 4 C 1.358298 2.414975 1.432487 0.000000 5 H 1.100415 2.187891 3.417181 2.138653 0.000000 6 H 2.138656 3.417175 2.187895 1.100414 2.475842 7 H 3.384768 3.878986 1.102386 2.169329 4.288425 8 H 2.169331 1.102381 3.878966 3.384760 2.466957 9 C 2.993062 2.794845 1.940830 2.642833 3.887465 10 H 3.902997 3.514995 2.359246 3.452517 4.879566 11 H 3.357153 3.525781 2.375011 2.820701 4.064822 12 C 2.642972 1.941020 2.794622 2.993050 3.393536 13 H 3.452579 2.359377 3.514537 3.902834 4.215729 14 H 2.820915 2.375042 3.525758 3.357344 3.237918 15 H 2.178429 1.105260 2.679913 2.766694 3.086362 16 H 2.766673 2.679855 1.105265 2.178423 3.850710 6 7 8 9 10 6 H 0.000000 7 H 2.466939 0.000000 8 H 4.288421 4.969920 0.000000 9 C 3.393314 2.468573 3.649050 0.000000 10 H 4.215504 2.635032 4.366555 1.104250 0.000000 11 H 3.237593 2.574993 4.330839 1.103705 1.847659 12 C 3.887480 3.648888 2.468739 1.452882 2.182360 13 H 4.879449 4.366129 2.635313 2.182361 2.438833 14 H 4.065112 4.330933 2.574876 2.182462 3.060108 15 H 3.850724 3.747731 1.844310 2.945206 3.345375 16 H 3.086364 1.844302 3.747678 2.358305 2.442661 11 12 13 14 15 11 H 0.000000 12 C 2.182442 0.000000 13 H 3.060173 1.104243 0.000000 14 H 2.439936 1.103699 1.847671 0.000000 15 H 3.879897 2.358366 2.442525 3.134826 0.000000 16 H 3.134909 2.944890 3.344733 3.879711 2.141649 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4471181 4.0408753 2.5329380 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7707289259 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.858005764691E-01 A.U. after 12 cycles Convg = 0.3556D-08 -V/T = 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.08D-01 Max=3.36D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.75D-02 Max=2.21D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.22D-03 Max=2.25D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.59D-04 Max=2.79D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.43D-05 Max=6.33D-04 LinEq1: Iter= 5 NonCon= 51 RMS=7.23D-06 Max=7.07D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.11D-06 Max=7.43D-06 LinEq1: Iter= 7 NonCon= 19 RMS=1.32D-07 Max=6.50D-07 LinEq1: Iter= 8 NonCon= 2 RMS=1.31D-08 Max=6.26D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.63D-09 Max=8.47D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 57.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002122415 -0.006878130 -0.005611132 2 6 0.052958609 -0.016161260 -0.017154204 3 6 0.052941687 0.016221180 -0.017168556 4 6 -0.002132818 0.006873546 -0.005612620 5 1 -0.002133158 0.000926804 0.002601319 6 1 -0.002132351 -0.000929132 0.002601465 7 1 0.001256812 0.000873657 -0.000842780 8 1 0.001259682 -0.000872719 -0.000843062 9 6 -0.050797217 -0.019220765 0.021949324 10 1 0.001798172 0.001482634 -0.001401928 11 1 0.001852878 0.001448841 -0.000096701 12 6 -0.050813371 0.019164776 0.021932802 13 1 0.001798994 -0.001478211 -0.001401602 14 1 0.001857476 -0.001447833 -0.000098526 15 1 -0.002798103 0.001216661 0.000573502 16 1 -0.002794877 -0.001220050 0.000572700 ------------------------------------------------------------------- Cartesian Forces: Max 0.052958609 RMS 0.016971107 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 1.24709 # 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 -1.236879 0.676423 -0.295347 2 6 0 -0.258515 1.386205 0.487877 3 6 0 -0.256657 -1.386394 0.487990 4 6 0 -1.235992 -0.677972 -0.295274 5 1 0 -1.862094 1.240303 -1.003278 6 1 0 -1.860476 -1.242752 -1.003133 7 1 0 -0.221389 -2.481691 0.358296 8 1 0 -0.224548 2.481512 0.357973 9 6 0 1.389701 -0.731404 -0.209237 10 1 0 2.085692 -1.212826 0.502029 11 1 0 1.385650 -1.213689 -1.203388 12 6 0 1.388882 0.733011 -0.209112 13 1 0 2.084140 1.215096 0.502410 14 1 0 1.384424 1.215499 -1.203155 15 1 0 -0.139436 1.075149 1.543168 16 1 0 -0.137950 -1.075028 1.543238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440287 0.000000 3 C 2.414470 2.772599 0.000000 4 C 1.354395 2.414460 1.440299 0.000000 5 H 1.100010 2.194606 3.420650 2.138470 0.000000 6 H 2.138472 3.420643 2.194611 1.100008 2.483055 7 H 3.381146 3.870243 1.103512 2.170247 4.289409 8 H 2.170251 1.103506 3.870224 3.381138 2.464784 9 C 2.981327 2.772517 1.904109 2.627646 3.884881 10 H 3.904426 3.500066 2.348813 3.457650 4.885571 11 H 3.357785 3.510428 2.363844 2.825716 4.075532 12 C 2.627787 1.904304 2.772297 2.981319 3.384803 13 H 3.457709 2.348940 3.499613 3.904265 4.223801 14 H 2.825942 2.363890 3.510408 3.357984 3.252760 15 H 2.177958 1.106605 2.680734 2.766901 3.078833 16 H 2.766879 2.680669 1.106611 2.177953 3.849438 6 7 8 9 10 6 H 0.000000 7 H 2.464764 0.000000 8 H 4.289406 4.963203 0.000000 9 C 3.384582 2.445651 3.640104 0.000000 10 H 4.223582 2.636911 4.359597 1.105472 0.000000 11 H 3.252427 2.574735 4.322626 1.104967 1.843504 12 C 3.884898 3.639949 2.445812 1.464415 2.185759 13 H 4.885455 4.359182 2.637178 2.185761 2.427922 14 H 4.075828 4.322727 2.574626 2.185940 3.048965 15 H 3.849453 3.749900 1.841137 2.944965 3.357081 16 H 3.078836 1.841127 3.749843 2.350098 2.459205 11 12 13 14 15 11 H 0.000000 12 C 2.185918 0.000000 13 H 3.049038 1.105465 0.000000 14 H 2.429188 1.104960 1.843518 0.000000 15 H 3.886932 2.350170 2.459075 3.143905 0.000000 16 H 3.143969 2.944648 3.356437 3.886748 2.150178 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4661990 4.0846071 2.5504456 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9502825017 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.767447298475E-01 A.U. after 11 cycles Convg = 0.6401D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.99D-01 Max=3.30D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.58D-02 Max=2.11D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.13D-03 Max=2.23D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.66D-04 Max=1.93D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.75D-05 Max=4.74D-04 LinEq1: Iter= 5 NonCon= 51 RMS=7.31D-06 Max=5.14D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.06D-06 Max=6.58D-06 LinEq1: Iter= 7 NonCon= 15 RMS=1.25D-07 Max=6.39D-07 LinEq1: Iter= 8 NonCon= 2 RMS=1.21D-08 Max=4.41D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.30D-09 Max=6.88D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 55.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001068415 -0.005668416 -0.005325754 2 6 0.056646813 -0.018100056 -0.019825379 3 6 0.056627029 0.018164062 -0.019840340 4 6 -0.001077057 0.005665092 -0.005327407 5 1 -0.002285495 0.001032305 0.002942699 6 1 -0.002284439 -0.001034815 0.002942766 7 1 0.001555565 0.001008858 -0.001011460 8 1 0.001558545 -0.001007537 -0.001011623 9 6 -0.055235241 -0.018859053 0.024175152 10 1 0.001444579 0.001626151 -0.001343971 11 1 0.001494319 0.001598565 0.000139634 12 6 -0.055251647 0.018798115 0.024157945 13 1 0.001445737 -0.001622093 -0.001343748 14 1 0.001499098 -0.001598132 0.000137792 15 1 -0.002536277 0.001194184 0.000267236 16 1 -0.002533116 -0.001197228 0.000266458 ------------------------------------------------------------------- Cartesian Forces: Max 0.056646813 RMS 0.018280856 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 = 1.49649 # 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 -1.237032 0.674932 -0.296814 2 6 0 -0.241947 1.380817 0.481862 3 6 0 -0.240095 -1.380988 0.481971 4 6 0 -1.236148 -0.676482 -0.296741 5 1 0 -1.870099 1.244013 -0.992852 6 1 0 -1.868477 -1.246470 -0.992707 7 1 0 -0.215623 -2.478090 0.354581 8 1 0 -0.218771 2.477917 0.354258 9 6 0 1.373411 -0.736681 -0.202072 10 1 0 2.090119 -1.207245 0.497823 11 1 0 1.390060 -1.208162 -1.202755 12 6 0 1.372588 0.738270 -0.201952 13 1 0 2.088571 1.209529 0.498205 14 1 0 1.388850 1.209972 -1.202529 15 1 0 -0.147475 1.079038 1.543852 16 1 0 -0.145979 -1.078926 1.543919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447344 0.000000 3 C 2.413958 2.761805 0.000000 4 C 1.351414 2.413947 1.447357 0.000000 5 H 1.099590 2.200995 3.423835 2.138871 0.000000 6 H 2.138872 3.423827 2.200999 1.099589 2.490484 7 H 3.377742 3.861096 1.104745 2.170595 4.290329 8 H 2.170600 1.104739 3.861076 3.377734 2.462541 9 C 2.969182 2.749717 1.867204 2.611970 3.881861 10 H 3.904353 3.483799 2.336736 3.460794 4.890206 11 H 3.356842 3.493451 2.350655 2.828518 4.084833 12 C 2.612112 1.867403 2.749500 2.969177 3.375844 13 H 3.460851 2.336862 3.483350 3.904194 4.230309 14 H 2.828753 2.350715 3.493433 3.357049 3.265865 15 H 2.176806 1.108069 2.681025 2.766738 3.070752 16 H 2.766715 2.680954 1.108076 2.176800 3.847577 6 7 8 9 10 6 H 0.000000 7 H 2.462519 0.000000 8 H 4.290326 4.956008 0.000000 9 C 3.375623 2.422272 3.630177 0.000000 10 H 4.230095 2.636667 4.351092 1.106776 0.000000 11 H 3.265525 2.572203 4.312749 1.106318 1.839035 12 C 3.881880 3.630030 2.422430 1.474951 2.188507 13 H 4.890090 4.350687 2.636922 2.188509 2.416774 14 H 4.085133 4.312856 2.572103 2.188746 3.037419 15 H 3.847592 3.751290 1.837683 2.942479 3.365724 16 H 3.070756 1.837671 3.751230 2.339693 2.472027 11 12 13 14 15 11 H 0.000000 12 C 2.188723 0.000000 13 H 3.037501 1.106769 0.000000 14 H 2.418135 1.106310 1.839050 0.000000 15 H 3.890906 2.339775 2.471904 3.149610 0.000000 16 H 3.149657 2.942161 3.365079 3.890724 2.157965 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4873039 4.1310813 2.5687383 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1545029588 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.671486059173E-01 A.U. after 11 cycles Convg = 0.4606D-08 -V/T = 1.0031 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.92D-01 Max=3.25D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.45D-02 Max=2.01D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.04D-03 Max=2.18D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.66D-04 Max=2.03D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.80D-05 Max=4.76D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.96D-06 Max=4.75D-05 LinEq1: Iter= 6 NonCon= 51 RMS=9.91D-07 Max=5.98D-06 LinEq1: Iter= 7 NonCon= 13 RMS=1.16D-07 Max=6.24D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.11D-08 Max=3.90D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.14D-09 Max=4.62D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034482 -0.004546478 -0.004908704 2 6 0.059014982 -0.019600152 -0.022091295 3 6 0.058991738 0.019666251 -0.022106080 4 6 0.000027370 0.004544504 -0.004910519 5 1 -0.002361990 0.001110013 0.003226026 6 1 -0.002360751 -0.001112607 0.003226013 7 1 0.001828529 0.001118528 -0.001165148 8 1 0.001831565 -0.001116873 -0.001165206 9 6 -0.058415197 -0.018057649 0.025858679 10 1 0.001020423 0.001719124 -0.001224150 11 1 0.001072427 0.001704096 0.000372595 12 6 -0.058432377 0.017993680 0.025841546 13 1 0.001021854 -0.001715560 -0.001224065 14 1 0.001077179 -0.001704261 0.000370790 15 1 -0.002176608 0.001132890 -0.000049884 16 1 -0.002173628 -0.001135506 -0.000050600 ------------------------------------------------------------------- Cartesian Forces: Max 0.059014982 RMS 0.019197824 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 = 1.74591 # 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 -1.236878 0.673790 -0.298101 2 6 0 -0.225487 1.375270 0.475505 3 6 0 -0.223642 -1.375422 0.475610 4 6 0 -1.235995 -0.675340 -0.298029 5 1 0 -1.877964 1.247804 -0.981963 6 1 0 -1.876337 -1.250270 -0.981818 7 1 0 -0.209232 -2.474301 0.350527 8 1 0 -0.212371 2.474133 0.350205 9 6 0 1.356997 -0.741509 -0.194774 10 1 0 2.092925 -1.201615 0.494204 11 1 0 1.392897 -1.202534 -1.201377 12 6 0 1.356169 0.743080 -0.194658 13 1 0 2.091382 1.203909 0.494586 14 1 0 1.391702 1.204343 -1.201156 15 1 0 -0.153966 1.082563 1.543444 16 1 0 -0.152461 -1.082460 1.543509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453771 0.000000 3 C 2.413409 2.750693 0.000000 4 C 1.349130 2.413397 1.453785 0.000000 5 H 1.099160 2.207066 3.426750 2.139714 0.000000 6 H 2.139715 3.426741 2.207070 1.099159 2.498074 7 H 3.374499 3.851633 1.106068 2.170513 4.291184 8 H 2.170518 1.106061 3.851613 3.374492 2.460234 9 C 2.956676 2.726588 1.830213 2.595891 3.878402 10 H 3.902880 3.466369 2.323152 3.462124 4.893534 11 H 3.354432 3.475078 2.335674 2.829319 4.092777 12 C 2.596034 1.830415 2.726374 2.956673 3.366632 13 H 3.462180 2.323275 3.465926 3.902724 4.235308 14 H 2.829563 2.335746 3.475064 3.354645 3.277293 15 H 2.175105 1.109634 2.680824 2.766231 3.062214 16 H 2.766206 2.680746 1.109641 2.175099 3.845192 6 7 8 9 10 6 H 0.000000 7 H 2.460210 0.000000 8 H 4.291182 4.948434 0.000000 9 C 3.366411 2.398540 3.619429 0.000000 10 H 4.235097 2.634445 4.341225 1.108141 0.000000 11 H 3.276946 2.567609 4.301414 1.107738 1.834403 12 C 3.878422 3.619288 2.398694 1.484589 2.190702 13 H 4.893420 4.340830 2.634689 2.190705 2.405524 14 H 4.093081 4.301526 2.567515 2.190970 3.025655 15 H 3.845208 3.751984 1.834038 2.937967 3.371483 16 H 3.062219 1.834025 3.751921 2.327303 2.481329 11 12 13 14 15 11 H 0.000000 12 C 2.190946 0.000000 13 H 3.025746 1.108133 0.000000 14 H 2.406877 1.107729 1.834419 0.000000 15 H 3.892107 2.327393 2.481213 3.152261 0.000000 16 H 3.152292 2.937649 3.370838 3.891926 2.165024 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5102551 4.1800743 2.5877263 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3812329137 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.571913987723E-01 A.U. after 11 cycles Convg = 0.3414D-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=5.48D-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 53.16 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 0.001091160 -0.003598524 -0.004436685 2 6 0.060234406 -0.020640392 -0.023894584 3 6 0.060206781 0.020706635 -0.023908259 4 6 0.001085184 0.003597852 -0.004438663 5 1 -0.002380257 0.001164511 0.003458423 6 1 -0.002378893 -0.001167111 0.003458330 7 1 0.002063011 0.001199300 -0.001300904 8 1 0.002066071 -0.001197389 -0.001300872 9 6 -0.060434895 -0.017004334 0.027022464 10 1 0.000580185 0.001770531 -0.001065882 11 1 0.000642721 0.001774469 0.000581548 12 6 -0.060453909 0.016939291 0.027006289 13 1 0.000581800 -0.001767495 -0.001065950 14 1 0.000647283 -0.001775176 0.000579829 15 1 -0.001776683 0.001052833 -0.000347234 16 1 -0.001773965 -0.001055002 -0.000347849 ------------------------------------------------------------------- Cartesian Forces: Max 0.060453909 RMS 0.019758569 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 = 1.99533 # 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 -1.236451 0.672906 -0.299232 2 6 0 -0.209155 1.369608 0.468848 3 6 0 -0.207318 -1.369743 0.468949 4 6 0 -1.235570 -0.674457 -0.299160 5 1 0 -1.885667 1.251668 -0.970606 6 1 0 -1.884035 -1.254142 -0.970462 7 1 0 -0.202280 -2.470367 0.346145 8 1 0 -0.205408 2.470205 0.345822 9 6 0 1.340501 -0.745939 -0.187369 10 1 0 2.094260 -1.195966 0.491178 11 1 0 1.394330 -1.196820 -1.199377 12 6 0 1.339667 0.747492 -0.187257 13 1 0 2.092722 1.198270 0.491560 14 1 0 1.393149 1.198626 -1.199162 15 1 0 -0.159038 1.085765 1.542103 16 1 0 -0.157524 -1.085668 1.542166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459684 0.000000 3 C 2.412806 2.739352 0.000000 4 C 1.347363 2.412792 1.459698 0.000000 5 H 1.098722 2.212833 3.429427 2.140893 0.000000 6 H 2.140894 3.429417 2.212837 1.098721 2.505811 7 H 3.371377 3.841941 1.107465 2.170115 4.291989 8 H 2.170122 1.107458 3.841922 3.371370 2.457862 9 C 2.943860 2.703255 1.793217 2.579486 3.874539 10 H 3.900137 3.447954 2.308236 3.461845 4.895666 11 H 3.350693 3.455530 2.319158 2.828361 4.099489 12 C 2.579629 1.793419 2.703045 2.943859 3.357173 13 H 3.461900 2.308356 3.447518 3.899983 4.238910 14 H 2.828614 2.319239 3.455519 3.350911 3.287201 15 H 2.172967 1.111285 2.680207 2.765421 3.053273 16 H 2.765395 2.680123 1.111293 2.172961 3.842348 6 7 8 9 10 6 H 0.000000 7 H 2.457836 0.000000 8 H 4.291987 4.940573 0.000000 9 C 3.356954 2.374544 3.608006 0.000000 10 H 4.238704 2.630442 4.330175 1.109551 0.000000 11 H 3.286848 2.561196 4.288808 1.109213 1.829722 12 C 3.874559 3.607871 2.374694 1.493431 2.192422 13 H 4.895552 4.329789 2.630677 2.192425 2.394236 14 H 4.099794 4.288925 2.561109 2.192676 3.013781 15 H 3.842364 3.752101 1.830276 2.931694 3.374625 16 H 3.053280 1.830263 3.752035 2.313176 2.487423 11 12 13 14 15 11 H 0.000000 12 C 2.192652 0.000000 13 H 3.013880 1.109543 0.000000 14 H 2.395446 1.109204 1.829739 0.000000 15 H 3.890869 2.313273 2.487312 3.152230 0.000000 16 H 3.152248 2.931375 3.373981 3.890689 2.171434 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5348602 4.2313478 2.6073069 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6281836181 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.470489020249E-01 A.U. after 11 cycles Convg = 0.2791D-08 -V/T = 1.0022 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.82D-01 Max=3.20D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.26D-02 Max=1.80D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.89D-03 Max=2.07D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.57D-04 Max=1.88D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.54D-05 Max=4.44D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.14D-06 Max=4.02D-05 LinEq1: Iter= 6 NonCon= 51 RMS=8.51D-07 Max=4.97D-06 LinEq1: Iter= 7 NonCon= 3 RMS=1.01D-07 Max=5.19D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.68D-09 Max=3.52D-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 0.002048663 -0.002827687 -0.003946793 2 6 0.060270326 -0.021161768 -0.025150941 3 6 0.060237225 0.021226024 -0.025162446 4 6 0.002043387 0.002828189 -0.003948924 5 1 -0.002353172 0.001198667 0.003643404 6 1 -0.002351742 -0.001201206 0.003643224 7 1 0.002250543 0.001247418 -0.001417229 8 1 0.002253609 -0.001245351 -0.001417130 9 6 -0.061218284 -0.015748360 0.027624805 10 1 0.000159362 0.001787022 -0.000885470 11 1 0.000240463 0.001815891 0.000754655 12 6 -0.061240469 0.015684426 0.027610571 13 1 0.000161058 -0.001784487 -0.000885695 14 1 0.000244703 -0.001817037 0.000753074 15 1 -0.001374031 0.000967696 -0.000607319 16 1 -0.001371641 -0.000969436 -0.000607787 ------------------------------------------------------------------- Cartesian Forces: Max 0.061240469 RMS 0.019936468 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.24476 # 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 -1.235781 0.672212 -0.300230 2 6 0 -0.192966 1.363875 0.461928 3 6 0 -0.191139 -1.363993 0.462026 4 6 0 -1.234901 -0.673763 -0.300159 5 1 0 -1.893234 1.255617 -0.958719 6 1 0 -1.891597 -1.258099 -0.958575 7 1 0 -0.194801 -2.466329 0.341416 8 1 0 -0.197920 2.466175 0.341094 9 6 0 1.323956 -0.750007 -0.179874 10 1 0 2.094285 -1.190299 0.488736 11 1 0 1.394541 -1.191000 -1.196864 12 6 0 1.323116 0.751543 -0.179766 13 1 0 2.092753 1.192610 0.489117 14 1 0 1.393373 1.192802 -1.196654 15 1 0 -0.162848 1.088709 1.539966 16 1 0 -0.161327 -1.088616 1.540028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465177 0.000000 3 C 2.412145 2.727869 0.000000 4 C 1.345976 2.412131 1.465190 0.000000 5 H 1.098277 2.218303 3.431909 2.142338 0.000000 6 H 2.142339 3.431898 2.218306 1.098276 2.513717 7 H 3.368352 3.832100 1.108921 2.169498 4.292774 8 H 2.169505 1.108914 3.832082 3.368344 2.455413 9 C 2.930775 2.679824 1.756283 2.562817 3.870327 10 H 3.896249 3.428709 2.292171 3.460151 4.896727 11 H 3.345759 3.434990 2.301353 2.825877 4.105132 12 C 2.562959 1.756481 2.679619 2.930775 3.347501 13 H 3.460205 2.292287 3.428282 3.896099 4.241260 14 H 2.826135 2.301441 3.434982 3.345982 3.295807 15 H 2.170478 1.113010 2.679272 2.764356 3.043932 16 H 2.764329 2.679182 1.113018 2.170473 3.839097 6 7 8 9 10 6 H 0.000000 7 H 2.455385 0.000000 8 H 4.292773 4.932505 0.000000 9 C 3.347285 2.350347 3.596016 0.000000 10 H 4.241057 2.624857 4.318078 1.110992 0.000000 11 H 3.295450 2.553189 4.275064 1.110732 1.825072 12 C 3.870347 3.595887 2.350490 1.501550 2.193707 13 H 4.896615 4.317703 2.625082 2.193709 2.382910 14 H 4.105439 4.275184 2.553107 2.193893 3.001831 15 H 3.839113 3.751778 1.826455 2.923921 3.375443 16 H 3.043941 1.826441 3.751709 2.297561 2.490651 11 12 13 14 15 11 H 0.000000 12 C 2.193870 0.000000 13 H 3.001938 1.110984 0.000000 14 H 2.383803 1.110723 1.825090 0.000000 15 H 3.887515 2.297662 2.490545 3.149881 0.000000 16 H 3.149887 2.923602 3.374801 3.887337 2.177326 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5609493 4.2846878 2.6273804 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8933440613 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.369219602297E-01 A.U. after 11 cycles Convg = 0.2377D-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=3.66D-05 LinEq1: Iter= 6 NonCon= 49 RMS=7.89D-07 Max=4.43D-06 LinEq1: Iter= 7 NonCon= 3 RMS=9.44D-08 Max=4.25D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.16D-09 Max=3.84D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 51.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002872564 -0.002207095 -0.003453949 2 6 0.058945424 -0.021068563 -0.025748985 3 6 0.058905876 0.021128451 -0.025757219 4 6 0.002867540 0.002208589 -0.003456216 5 1 -0.002289513 0.001213064 0.003780548 6 1 -0.002288085 -0.001215481 0.003780272 7 1 0.002384320 0.001257677 -0.001513150 8 1 0.002387382 -0.001255570 -0.001513009 9 6 -0.060560288 -0.014255493 0.027575598 10 1 -0.000217901 0.001771692 -0.000693131 11 1 -0.000112051 0.001830676 0.000883976 12 6 -0.060586895 0.014195129 0.027564291 13 1 -0.000216243 -0.001769587 -0.000693504 14 1 -0.000108241 -0.001832126 0.000882587 15 1 -0.000992949 0.000886605 -0.000818919 16 1 -0.000990940 -0.000887968 -0.000819190 ------------------------------------------------------------------- Cartesian Forces: Max 0.060586895 RMS 0.019661819 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= -0.0004791206 Current lowest Hessian eigenvalue = 0.0020900981 Pt 71 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.49419 # 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 -1.234885 0.671659 -0.301116 2 6 0 -0.176938 1.358114 0.454766 3 6 0 -0.175123 -1.358216 0.454864 4 6 0 -1.234007 -0.673209 -0.301045 5 1 0 -1.900739 1.259685 -0.946162 6 1 0 -1.899098 -1.262175 -0.946020 7 1 0 -0.186786 -2.462224 0.336284 8 1 0 -0.189895 2.462076 0.335962 9 6 0 1.307393 -0.753728 -0.172301 10 1 0 2.093147 -1.184583 0.486865 11 1 0 1.393693 -1.185023 -1.193924 12 6 0 1.306545 0.755248 -0.172196 13 1 0 2.091620 1.186901 0.487245 14 1 0 1.392537 1.186820 -1.193718 15 1 0 -0.165555 1.091482 1.537145 16 1 0 -0.164028 -1.091393 1.537206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470317 0.000000 3 C 2.411429 2.716332 0.000000 4 C 1.344868 2.411414 1.470329 0.000000 5 H 1.097826 2.223461 3.434244 2.144011 0.000000 6 H 2.144013 3.434233 2.223463 1.097825 2.521860 7 H 3.365413 3.822188 1.110419 2.168740 4.293589 8 H 2.168747 1.110411 3.822171 3.365406 2.452871 9 C 2.917447 2.656375 1.719475 2.545932 3.865851 10 H 3.891316 3.408757 2.275131 3.457204 4.896850 11 H 3.339730 3.413592 2.282473 2.822055 4.109898 12 C 2.546070 1.719666 2.656177 2.917446 3.337686 13 H 3.457256 2.275241 3.408341 3.891169 4.242509 14 H 2.822318 2.282564 3.413589 3.339956 3.303371 15 H 2.167699 1.114794 2.678142 2.763090 3.034134 16 H 2.763062 2.678046 1.114802 2.167695 3.835473 6 7 8 9 10 6 H 0.000000 7 H 2.452841 0.000000 8 H 4.293588 4.924301 0.000000 9 C 3.337475 2.325981 3.583517 0.000000 10 H 4.242311 2.617850 4.305017 1.112451 0.000000 11 H 3.303011 2.543756 4.260238 1.112285 1.820519 12 C 3.865869 3.583394 2.326116 1.508976 2.194550 13 H 4.896738 4.304652 2.618065 2.194550 2.371484 14 H 4.110206 4.260363 2.543677 2.194600 2.989777 15 H 3.835489 3.751179 1.822625 2.914889 3.374210 16 H 3.034146 1.822611 3.751106 2.280683 2.491333 11 12 13 14 15 11 H 0.000000 12 C 2.194579 0.000000 13 H 2.989892 1.112442 0.000000 14 H 2.371843 1.112276 1.820537 0.000000 15 H 3.882328 2.280784 2.491231 3.145530 0.000000 16 H 3.145527 2.914571 3.373572 3.882152 2.182875 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5883959 4.3399258 2.6478571 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1751952736 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.270546655032E-01 A.U. after 10 cycles Convg = 0.8103D-08 -V/T = 1.0013 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.76D-01 Max=3.17D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.14D-02 Max=1.72D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.78D-03 Max=1.97D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.42D-04 Max=1.56D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.15D-05 Max=4.03D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.51D-06 Max=3.23D-05 LinEq1: Iter= 6 NonCon= 49 RMS=7.33D-07 Max=3.77D-06 LinEq1: Iter= 7 NonCon= 3 RMS=8.81D-08 Max=3.90D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.73D-09 Max=3.87D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003531620 -0.001704000 -0.002960857 2 6 0.055992231 -0.020234498 -0.025555005 3 6 0.055945858 0.020287450 -0.025558996 4 6 0.003526401 0.001706252 -0.002963216 5 1 -0.002194725 0.001205507 0.003864967 6 1 -0.002193371 -0.001207742 0.003864582 7 1 0.002456807 0.001222964 -0.001587401 8 1 0.002459855 -0.001220941 -0.001587247 9 6 -0.058167222 -0.012447936 0.026751263 10 1 -0.000532970 0.001723645 -0.000494746 11 1 -0.000399309 0.001816915 0.000962567 12 6 -0.058198939 0.012393804 0.026743708 13 1 -0.000531477 -0.001721860 -0.000495251 14 1 -0.000396024 -0.001818503 0.000961423 15 1 -0.000650158 0.000816077 -0.000972886 16 1 -0.000648578 -0.000817133 -0.000972904 ------------------------------------------------------------------- Cartesian Forces: Max 0.058198939 RMS 0.018837570 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.74363 # 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 -1.233769 0.671208 -0.301907 2 6 0 -0.161097 1.352380 0.447369 3 6 0 -0.159297 -1.352467 0.447466 4 6 0 -1.232893 -0.672757 -0.301838 5 1 0 -1.908318 1.263930 -0.932683 6 1 0 -1.906673 -1.266427 -0.932542 7 1 0 -0.178167 -2.458087 0.330629 8 1 0 -0.181264 2.457946 0.330308 9 6 0 1.290840 -0.757086 -0.164649 10 1 0 2.090961 -1.178757 0.485576 11 1 0 1.391921 -1.178796 -1.190624 12 6 0 1.289982 0.758591 -0.164545 13 1 0 2.089438 1.181080 0.485954 14 1 0 1.390776 1.180588 -1.190422 15 1 0 -0.167309 1.094203 1.533716 16 1 0 -0.165777 -1.094118 1.533777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475139 0.000000 3 C 2.410666 2.704847 0.000000 4 C 1.343965 2.410650 1.475151 0.000000 5 H 1.097367 2.228262 3.436484 2.145908 0.000000 6 H 2.145910 3.436472 2.228261 1.097366 2.530358 7 H 3.362571 3.812293 1.111937 2.167918 4.294508 8 H 2.167925 1.111930 3.812277 3.362563 2.450212 9 C 2.903880 2.632970 1.682873 2.528866 3.861217 10 H 3.885400 3.388197 2.257275 3.453123 4.896163 11 H 3.332654 3.391422 2.262693 2.817032 4.114004 12 C 2.528997 1.683049 2.632781 2.903878 3.327842 13 H 3.453173 2.257375 3.387795 3.885256 4.242812 14 H 2.817297 2.262782 3.391426 3.332882 3.310196 15 H 2.164665 1.116621 2.676975 2.761679 3.023747 16 H 2.761651 2.676874 1.116628 2.164662 3.831483 6 7 8 9 10 6 H 0.000000 7 H 2.450181 0.000000 8 H 4.294506 4.916035 0.000000 9 C 3.327639 2.301454 3.570505 0.000000 10 H 4.242620 2.609528 4.291005 1.113908 0.000000 11 H 3.309835 2.532977 4.244295 1.113859 1.816123 12 C 3.861234 3.570390 2.301576 1.515677 2.194890 13 H 4.896052 4.290652 2.609732 2.194887 2.359837 14 H 4.114311 4.244424 2.532899 2.194715 2.977538 15 H 3.831500 3.750507 1.818841 2.904808 3.371161 16 H 3.023763 1.818827 3.750431 2.262736 2.489730 11 12 13 14 15 11 H 0.000000 12 C 2.194698 0.000000 13 H 2.977660 1.113901 0.000000 14 H 2.359384 1.113851 1.816140 0.000000 15 H 3.875532 2.262835 2.489630 3.139429 0.000000 16 H 3.139420 2.904490 3.370527 3.875358 2.188321 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6171245 4.3969469 2.6686551 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4727738072 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.177446323927E-01 A.U. after 10 cycles Convg = 0.7448D-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=8.34D-09 Max=3.24D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.43 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 0.003986858 -0.001288411 -0.002462467 2 6 0.051099755 -0.018512694 -0.024421567 3 6 0.051047415 0.018556172 -0.024420742 4 6 0.003981038 0.001291123 -0.002464848 5 1 -0.002071335 0.001170244 0.003886000 6 1 -0.002070153 -0.001172239 0.003885496 7 1 0.002457364 0.001134184 -0.001637616 8 1 0.002460365 -0.001132365 -0.001637479 9 6 -0.053694642 -0.010236377 0.025009457 10 1 -0.000768566 0.001637724 -0.000293839 11 1 -0.000607649 0.001768156 0.000983095 12 6 -0.053730977 0.010191138 0.025006067 13 1 -0.000767360 -0.001636124 -0.000294448 14 1 -0.000604972 -0.001769695 0.000982237 15 1 -0.000359130 0.000761788 -0.001059809 16 1 -0.000358013 -0.000762625 -0.001059539 ------------------------------------------------------------------- Cartesian Forces: Max 0.053730977 RMS 0.017353232 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.99307 # 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 -1.232424 0.670833 -0.302617 2 6 0 -0.145493 1.346749 0.439715 3 6 0 -0.143710 -1.346824 0.439812 4 6 0 -1.231549 -0.672381 -0.302548 5 1 0 -1.916204 1.268442 -0.917842 6 1 0 -1.914554 -1.270947 -0.917703 7 1 0 -0.168784 -2.453973 0.324224 8 1 0 -0.171870 2.453838 0.323903 9 6 0 1.274341 -0.760015 -0.156905 10 1 0 2.087803 -1.172724 0.484923 11 1 0 1.389328 -1.172175 -1.187010 12 6 0 1.273471 0.761508 -0.156802 13 1 0 2.086284 1.175054 0.485298 14 1 0 1.388192 1.173961 -1.186810 15 1 0 -0.168243 1.097052 1.529718 16 1 0 -0.166708 -1.096970 1.529781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479641 0.000000 3 C 2.409862 2.693573 0.000000 4 C 1.343214 2.409846 1.479651 0.000000 5 H 1.096902 2.232601 3.438687 2.148053 0.000000 6 H 2.148055 3.438675 2.232598 1.096901 2.539389 7 H 3.359861 3.802547 1.113449 2.167114 4.295646 8 H 2.167120 1.113443 3.802533 3.359852 2.447406 9 C 2.890057 2.609662 1.646598 2.511649 3.856584 10 H 3.878508 3.367105 2.238749 3.447978 4.894804 11 H 3.324517 3.368513 2.242155 2.810884 4.117718 12 C 2.511771 1.646753 2.609485 2.890053 3.318160 13 H 3.448024 2.238836 3.366721 3.878368 4.242338 14 H 2.811150 2.242237 3.368528 3.324747 3.316670 15 H 2.161387 1.118469 2.676009 2.760201 3.012522 16 H 2.760173 2.675902 1.118475 2.161386 3.827109 6 7 8 9 10 6 H 0.000000 7 H 2.447376 0.000000 8 H 4.295643 4.907812 0.000000 9 C 3.317969 2.276749 3.556902 0.000000 10 H 4.242154 2.599924 4.275980 1.115344 0.000000 11 H 3.316311 2.520822 4.227075 1.115443 1.811967 12 C 3.856597 3.556796 2.276855 1.521523 2.194584 13 H 4.894695 4.275642 2.600115 2.194577 2.347779 14 H 4.118024 4.227210 2.520740 2.194067 2.964975 15 H 3.827125 3.750066 1.815178 2.893863 3.366485 16 H 3.012542 1.815167 3.749987 2.243896 2.486018 11 12 13 14 15 11 H 0.000000 12 C 2.194055 0.000000 13 H 2.965104 1.115338 0.000000 14 H 2.346136 1.115435 1.811982 0.000000 15 H 3.867302 2.243987 2.485918 3.131761 0.000000 16 H 3.131749 2.893547 3.365859 3.867131 2.194022 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6471107 4.4556873 2.6896845 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7856008822 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.934538908064E-02 A.U. after 10 cycles Convg = 0.6394D-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=5.07D-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 0.004180378 -0.000934546 -0.001946540 2 6 0.043965144 -0.015750588 -0.022200713 3 6 0.043909733 0.015782459 -0.022195238 4 6 0.004173624 0.000937330 -0.001948837 5 1 -0.001918532 0.001096176 0.003824352 6 1 -0.001917632 -0.001097871 0.003823734 7 1 0.002369234 0.000980695 -0.001659241 8 1 0.002372123 -0.000979182 -0.001659142 9 6 -0.046789249 -0.007555414 0.022206028 10 1 -0.000905757 0.001503817 -0.000093740 11 1 -0.000721011 0.001672407 0.000937620 12 6 -0.046827805 0.007521375 0.022206490 13 1 -0.000904935 -0.001502249 -0.000094406 14 1 -0.000718995 -0.001673683 0.000937062 15 1 -0.000133479 0.000730289 -0.001069000 16 1 -0.000132840 -0.000731015 -0.001068431 ------------------------------------------------------------------- Cartesian Forces: Max 0.046827805 RMS 0.015100704 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 = 3.24250 # 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 -1.230817 0.670515 -0.303247 2 6 0 -0.130227 1.341364 0.431733 3 6 0 -0.128465 -1.341429 0.431833 4 6 0 -1.229946 -0.672063 -0.303179 5 1 0 -1.924817 1.273357 -0.900842 6 1 0 -1.923164 -1.275869 -0.900706 7 1 0 -0.158335 -2.449979 0.316616 8 1 0 -0.161408 2.449850 0.316296 9 6 0 1.257978 -0.762366 -0.149038 10 1 0 2.083699 -1.166340 0.485055 11 1 0 1.386000 -1.164924 -1.183105 12 6 0 1.257092 0.763848 -0.148934 13 1 0 2.082183 1.168677 0.485427 14 1 0 1.384871 1.166705 -1.182908 15 1 0 -0.168495 1.100356 1.525141 16 1 0 -0.166958 -1.100277 1.525207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483756 0.000000 3 C 2.409034 2.682794 0.000000 4 C 1.342578 2.409017 1.483763 0.000000 5 H 1.096437 2.236277 3.440932 2.150513 0.000000 6 H 2.150515 3.440920 2.236269 1.096436 2.549227 7 H 3.357369 3.793194 1.114921 2.166444 4.297196 8 H 2.166449 1.114916 3.793182 3.357358 2.444416 9 C 2.875940 2.586520 1.610885 2.494329 3.852215 10 H 3.870591 3.345578 2.219721 3.441782 4.892958 11 H 3.315225 3.344865 2.220988 2.803632 4.121456 12 C 2.494437 1.611010 2.586359 2.875933 3.309005 13 H 3.441823 2.219788 3.345217 3.870455 4.241315 14 H 2.803896 2.221056 3.344894 3.315457 3.323398 15 H 2.157845 1.120309 2.675676 2.758786 2.999998 16 H 2.758758 2.675565 1.120314 2.157848 3.822293 6 7 8 9 10 6 H 0.000000 7 H 2.444387 0.000000 8 H 4.297192 4.899829 0.000000 9 C 3.308829 2.251846 3.542531 0.000000 10 H 4.241142 2.588980 4.259791 1.116730 0.000000 11 H 3.323044 2.507090 4.208237 1.117021 1.808188 12 C 3.852225 3.542436 2.251929 1.526215 2.193365 13 H 4.892850 4.259470 2.589153 2.193351 2.335018 14 H 4.121760 4.208380 2.507001 2.192329 2.951874 15 H 3.822308 3.750401 1.811765 2.882262 3.360368 16 H 3.000024 1.811756 3.750320 2.224348 2.480270 11 12 13 14 15 11 H 0.000000 12 C 2.192325 0.000000 13 H 2.952010 1.116725 0.000000 14 H 2.331629 1.117015 1.808200 0.000000 15 H 3.857790 2.224424 2.480166 3.122640 0.000000 16 H 3.122629 2.881949 3.359752 3.857625 2.200633 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6783559 4.5160965 2.7107908 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1132677153 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.225860338915E-02 A.U. after 10 cycles Convg = 0.5640D-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=3.20D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.61D-09 Max=2.83D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004016877 -0.000619044 -0.001389697 2 6 0.034375904 -0.011818095 -0.018768169 3 6 0.034323152 0.011837170 -0.018759365 4 6 0.004009040 0.000621380 -0.001391738 5 1 -0.001729559 0.000962590 0.003645440 6 1 -0.001729073 -0.000963931 0.003644732 7 1 0.002164402 0.000751788 -0.001643529 8 1 0.002167037 -0.000750646 -0.001643473 9 6 -0.037154260 -0.004423658 0.018222013 10 1 -0.000921608 0.001305034 0.000099343 11 1 -0.000716125 0.001509377 0.000818855 12 6 -0.037190060 0.004402302 0.018224958 13 1 -0.000921204 -0.001303358 0.000098674 14 1 -0.000714786 -0.001510171 0.000818558 15 1 0.000010033 0.000730993 -0.000988705 16 1 0.000010230 -0.000731731 -0.000987897 ------------------------------------------------------------------- Cartesian Forces: Max 0.037190060 RMS 0.012000554 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 = 3.49191 # 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 -1.228893 0.670243 -0.303766 2 6 0 -0.115548 1.336562 0.423244 3 6 0 -0.113811 -1.336621 0.423350 4 6 0 -1.228026 -0.671790 -0.303699 5 1 0 -1.935061 1.278875 -0.880057 6 1 0 -1.933406 -1.281395 -0.879925 7 1 0 -0.146243 -2.446349 0.306785 8 1 0 -0.149302 2.446225 0.306465 9 6 0 1.241977 -0.763816 -0.140975 10 1 0 2.078619 -1.159381 0.486355 11 1 0 1.382094 -1.156627 -1.178903 12 6 0 1.241075 0.765291 -0.140869 13 1 0 2.077104 1.161729 0.486723 14 1 0 1.380971 1.158406 -1.178707 15 1 0 -0.168270 1.104882 1.519893 16 1 0 -0.166733 -1.104808 1.519964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487300 0.000000 3 C 2.408237 2.673183 0.000000 4 C 1.342034 2.408221 1.487304 0.000000 5 H 1.096000 2.238872 3.443347 2.153411 0.000000 6 H 2.153413 3.443335 2.238861 1.096000 2.560270 7 H 3.355302 3.784827 1.116304 2.166103 4.299506 8 H 2.166105 1.116302 3.784818 3.355289 2.441204 9 C 2.861508 2.563748 1.576302 2.477067 3.848688 10 H 3.861535 3.323866 2.200485 3.434506 4.890992 11 H 3.304629 3.320512 2.199396 2.795313 4.126075 12 C 2.477158 1.576388 2.563609 2.861499 3.301213 13 H 3.434538 2.200527 3.323534 3.861404 4.240198 14 H 2.795571 2.199444 3.320560 3.304863 3.331632 15 H 2.153964 1.122094 2.676996 2.757740 2.985227 16 H 2.757713 2.676883 1.122096 2.153971 3.816940 6 7 8 9 10 6 H 0.000000 7 H 2.441178 0.000000 8 H 4.299500 4.892575 0.000000 9 C 3.301059 2.226782 3.527070 0.000000 10 H 4.240042 2.576537 4.242215 1.118027 0.000000 11 H 3.331290 2.491277 4.187127 1.118583 1.805059 12 C 3.848695 3.526992 2.226836 1.529107 2.190720 13 H 4.890887 4.241919 2.576685 2.190700 2.321111 14 H 4.126378 4.187282 2.491174 2.188869 2.937904 15 H 3.816955 3.752780 1.808858 2.870420 3.353148 16 H 2.985261 1.808854 3.752695 2.204417 2.472434 11 12 13 14 15 11 H 0.000000 12 C 2.188874 0.000000 13 H 2.938048 1.118025 0.000000 14 H 2.315034 1.118579 1.805068 0.000000 15 H 3.847278 2.204474 2.472322 3.112146 0.000000 16 H 3.112142 2.870115 3.352549 3.847123 2.209691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7107314 4.5779154 2.7315282 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4534280884 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.309633890276E-02 A.U. after 10 cycles Convg = 0.5763D-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 0.003321796 -0.000317348 -0.000744481 2 6 0.022412859 -0.006686479 -0.014088228 3 6 0.022371757 0.006693301 -0.014078963 4 6 0.003313136 0.000318498 -0.000745974 5 1 -0.001481483 0.000727922 0.003282840 6 1 -0.001481559 -0.000728871 0.003282110 7 1 0.001792744 0.000442385 -0.001572742 8 1 0.001794854 -0.000441625 -0.001572688 9 6 -0.024715812 -0.001092080 0.013031525 10 1 -0.000787702 0.001013691 0.000270439 11 1 -0.000555313 0.001243577 0.000625160 12 6 -0.024741193 0.001083449 0.013034314 13 1 -0.000787628 -0.001011847 0.000269826 14 1 -0.000554583 -0.001243697 0.000625007 15 1 0.000049115 0.000778536 -0.000809517 16 1 0.000049010 -0.000779412 -0.000808627 ------------------------------------------------------------------- Cartesian Forces: Max 0.024741193 RMS 0.008070869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24926 NET REACTION COORDINATE UP TO THIS POINT = 3.74116 # 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 -1.226653 0.670019 -0.303949 2 6 0 -0.102292 1.333452 0.413730 3 6 0 -0.100582 -1.333509 0.413842 4 6 0 -1.225793 -0.671566 -0.303883 5 1 0 -1.949390 1.285102 -0.851607 6 1 0 -1.947737 -1.287630 -0.851481 7 1 0 -0.131465 -2.443915 0.291764 8 1 0 -0.134508 2.443797 0.291445 9 6 0 1.227276 -0.763627 -0.132575 10 1 0 2.072543 -1.151604 0.489945 11 1 0 1.378444 -1.146558 -1.174284 12 6 0 1.226360 0.765100 -0.132468 13 1 0 2.071028 1.153971 0.490308 14 1 0 1.377326 1.148340 -1.174090 15 1 0 -0.168184 1.113160 1.513669 16 1 0 -0.166648 -1.113096 1.513748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489763 0.000000 3 C 2.407776 2.666961 0.000000 4 C 1.341585 2.407762 1.489765 0.000000 5 H 1.095721 2.239461 3.446241 2.156882 0.000000 6 H 2.156884 3.446230 2.239449 1.095721 2.572733 7 H 3.354236 3.779448 1.117524 2.166466 4.303222 8 H 2.166463 1.117524 3.779441 3.354222 2.437815 9 C 2.847188 2.542428 1.544845 2.460766 3.847792 10 H 3.851399 3.303213 2.182053 3.426313 4.890117 11 H 3.293017 3.296182 2.178213 2.786622 4.134195 12 C 2.460837 1.544886 2.542320 2.847182 3.297416 13 H 3.426332 2.182063 3.302922 3.851279 4.240482 14 H 2.786869 2.178235 3.296258 3.293257 3.345106 15 H 2.149528 1.123716 2.683352 2.758130 2.965939 16 H 2.758103 2.683240 1.123716 2.149539 3.811092 6 7 8 9 10 6 H 0.000000 7 H 2.437796 0.000000 8 H 4.303212 4.887714 0.000000 9 C 3.297290 2.202183 3.510245 0.000000 10 H 4.240352 2.562616 4.223433 1.119167 0.000000 11 H 3.344785 2.472298 4.162696 1.120109 1.803180 12 C 3.847801 3.510191 2.202201 1.528727 2.185675 13 H 4.890019 4.223172 2.562730 2.185654 2.305575 14 H 4.134498 4.162869 2.472174 2.182404 2.922684 15 H 3.811108 3.761274 1.807087 2.860028 3.346344 16 H 2.965983 1.807087 3.761189 2.185299 2.462444 11 12 13 14 15 11 H 0.000000 12 C 2.182417 0.000000 13 H 2.922836 1.119167 0.000000 14 H 2.294899 1.120107 1.803184 0.000000 15 H 3.837118 2.185330 2.462316 3.100627 0.000000 16 H 3.100636 2.859740 3.345775 3.836980 2.226256 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7427395 4.6389691 2.7498295 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7880637418 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.639292890440E-02 A.U. after 10 cycles Convg = 0.5473D-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 0.001747756 -0.000000503 0.000095875 2 6 0.009260792 -0.000791723 -0.008507035 3 6 0.009241682 0.000789847 -0.008501587 4 6 0.001739580 -0.000000557 0.000095343 5 1 -0.001090300 0.000300842 0.002598164 6 1 -0.001091086 -0.000301400 0.002597607 7 1 0.001163979 0.000083940 -0.001406979 8 1 0.001165081 -0.000083518 -0.001406786 9 6 -0.010370264 0.001474275 0.006999211 10 1 -0.000479163 0.000589869 0.000383036 11 1 -0.000180970 0.000812097 0.000381057 12 6 -0.010377508 -0.001472481 0.006998525 13 1 -0.000479121 -0.000588091 0.000382492 14 1 -0.000180642 -0.000811512 0.000380848 15 1 -0.000034879 0.000888766 -0.000545218 16 1 -0.000034935 -0.000889849 -0.000544551 ------------------------------------------------------------------- Cartesian Forces: Max 0.010377508 RMS 0.003732608 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24807 NET REACTION COORDINATE UP TO THIS POINT = 3.98923 # 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 -1.225494 0.669868 -0.302224 2 6 0 -0.094250 1.336401 0.402116 3 6 0 -0.092556 -1.336464 0.402234 4 6 0 -1.224647 -0.671419 -0.302158 5 1 0 -1.972836 1.289309 -0.811095 6 1 0 -1.971200 -1.291854 -0.810974 7 1 0 -0.115757 -2.445980 0.263053 8 1 0 -0.118792 2.445865 0.262743 9 6 0 1.219194 -0.761173 -0.124275 10 1 0 2.066773 -1.144697 0.499179 11 1 0 1.381180 -1.135792 -1.168691 12 6 0 1.218275 0.762655 -0.124172 13 1 0 2.065261 1.147094 0.499528 14 1 0 1.380066 1.137592 -1.168504 15 1 0 -0.170547 1.134472 1.505951 16 1 0 -0.169006 -1.134433 1.506039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489992 0.000000 3 C 2.409394 2.672866 0.000000 4 C 1.341288 2.409386 1.489994 0.000000 5 H 1.095982 2.236780 3.449972 2.159458 0.000000 6 H 2.159459 3.449965 2.236776 1.095982 2.581164 7 H 3.355528 3.784998 1.118452 2.167525 4.307542 8 H 2.167519 1.118453 3.784992 3.355516 2.434795 9 C 2.838317 2.530225 1.526060 2.451949 3.855548 10 H 3.843685 3.291700 2.169995 3.420465 4.894859 11 H 3.287236 3.279644 2.163324 2.785113 4.154324 12 C 2.452003 1.526069 2.530155 2.838330 3.306421 13 H 3.420471 2.169980 3.291459 3.843590 4.247845 14 H 2.785346 2.163326 3.279754 3.287493 3.375309 15 H 2.144357 1.124744 2.707361 2.764349 2.939545 16 H 2.764323 2.707259 1.124743 2.144372 3.807550 6 7 8 9 10 6 H 0.000000 7 H 2.434792 0.000000 8 H 4.307532 4.891846 0.000000 9 C 3.306326 2.184191 3.496438 0.000000 10 H 4.247751 2.551966 4.210075 1.119900 0.000000 11 H 3.375021 2.450980 4.138501 1.121331 1.803305 12 C 3.855575 3.496416 2.184182 1.523828 2.178647 13 H 4.894783 4.209862 2.552051 2.178633 2.291791 14 H 4.154639 4.138699 2.450842 2.172924 2.908878 15 H 3.807566 3.790440 1.807760 2.860504 3.348701 16 H 2.939597 1.807763 3.790361 2.173556 2.452057 11 12 13 14 15 11 H 0.000000 12 C 2.172938 0.000000 13 H 2.909036 1.119902 0.000000 14 H 2.273385 1.121331 1.803306 0.000000 15 H 3.836100 2.173563 2.451914 3.091459 0.000000 16 H 3.091481 2.860258 3.348190 3.836001 2.268905 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7610728 4.6802149 2.7535092 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9769966087 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.789267948323E-02 A.U. after 10 cycles Convg = 0.5576D-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 -0.000618050 0.000262557 0.001174346 2 6 0.001014906 0.002909866 -0.004429791 3 6 0.001014408 -0.002912836 -0.004429592 4 6 -0.000622840 -0.000265963 0.001174919 5 1 -0.000407577 -0.000293839 0.001508932 6 1 -0.000408756 0.000293713 0.001508907 7 1 0.000360391 -0.000064277 -0.001102405 8 1 0.000360354 0.000064483 -0.001101897 9 6 -0.000401576 0.000967145 0.002600950 10 1 -0.000139401 0.000137429 0.000390538 11 1 0.000306141 0.000266037 0.000223352 12 6 -0.000397772 -0.000961516 0.002597423 13 1 -0.000139085 -0.000136510 0.000389967 14 1 0.000306300 -0.000265258 0.000223010 15 1 -0.000113971 0.000974364 -0.000364391 16 1 -0.000113473 -0.000975395 -0.000364267 ------------------------------------------------------------------- Cartesian Forces: Max 0.004429791 RMS 0.001356878 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23863 NET REACTION COORDINATE UP TO THIS POINT = 4.22786 # 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 -1.228002 0.669713 -0.296956 2 6 0 -0.092530 1.345146 0.389909 3 6 0 -0.090835 -1.345215 0.390025 4 6 0 -1.227166 -0.671272 -0.296887 5 1 0 -1.994502 1.286756 -0.779425 6 1 0 -1.992891 -1.289322 -0.779299 7 1 0 -0.109035 -2.451956 0.225717 8 1 0 -0.112081 2.451839 0.225426 9 6 0 1.220548 -0.759989 -0.117937 10 1 0 2.063230 -1.142288 0.513497 11 1 0 1.396053 -1.130896 -1.161991 12 6 0 1.219637 0.761486 -0.117843 13 1 0 2.061727 1.144705 0.513825 14 1 0 1.394941 1.132721 -1.161814 15 1 0 -0.173659 1.167378 1.497809 16 1 0 -0.172096 -1.167368 1.497902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489057 0.000000 3 C 2.413509 2.690362 0.000000 4 C 1.340985 2.413510 1.489059 0.000000 5 H 1.095920 2.233439 3.452366 2.157665 0.000000 6 H 2.157667 3.452367 2.233441 1.095920 2.576078 7 H 3.357096 3.800687 1.119019 2.166603 4.306189 8 H 2.166596 1.119020 3.800680 3.357090 2.431184 9 C 2.841038 2.532523 1.523234 2.455850 3.868240 10 H 3.843486 3.293918 2.167122 3.421299 4.902763 11 H 3.297900 3.279491 2.159982 2.800168 4.181777 12 C 2.455900 1.523238 2.532481 2.841074 3.323295 13 H 3.421302 2.167108 3.293714 3.843416 4.259774 14 H 2.800391 2.159986 3.279619 3.298171 3.414421 15 H 2.140209 1.125001 2.747211 2.776949 2.918136 16 H 2.776926 2.747127 1.125000 2.140223 3.811838 6 7 8 9 10 6 H 0.000000 7 H 2.431191 0.000000 8 H 4.306182 4.903797 0.000000 9 C 3.323219 2.179139 3.494229 0.000000 10 H 4.259701 2.552800 4.211022 1.120256 0.000000 11 H 3.414161 2.436437 4.127395 1.121794 1.803473 12 C 3.868291 3.494226 2.179128 1.521475 2.175912 13 H 4.902712 4.210842 2.552884 2.175905 2.286993 14 H 4.182106 4.127602 2.436314 2.168511 2.903264 15 H 3.811850 3.836922 1.809031 2.875620 3.362602 16 H 2.918187 1.809033 3.836855 2.171717 2.442614 11 12 13 14 15 11 H 0.000000 12 C 2.168520 0.000000 13 H 2.903419 1.120258 0.000000 14 H 2.263617 1.121794 1.803473 0.000000 15 H 3.849753 2.171717 2.442476 3.087929 0.000000 16 H 3.087953 2.875419 3.362150 3.849689 2.334746 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7545693 4.6840529 2.7367073 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9133438523 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.874203771542E-02 A.U. after 10 cycles Convg = 0.4870D-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 -0.001091714 0.000125499 0.001665372 2 6 0.000283185 0.002618337 -0.003402483 3 6 0.000284550 -0.002619865 -0.003402885 4 6 -0.001093940 -0.000128061 0.001665972 5 1 -0.000229099 -0.000238648 0.000741978 6 1 -0.000229663 0.000238593 0.000742221 7 1 0.000097817 0.000061727 -0.000859184 8 1 0.000097794 -0.000061500 -0.000858738 9 6 0.000679330 0.000072874 0.001649017 10 1 -0.000111259 0.000046918 0.000345387 11 1 0.000406011 0.000084301 0.000221193 12 6 0.000680576 -0.000069166 0.001646627 13 1 -0.000110982 -0.000046596 0.000344904 14 1 0.000405938 -0.000083731 0.000220905 15 1 -0.000034653 0.000863977 -0.000360069 16 1 -0.000033891 -0.000864657 -0.000360217 ------------------------------------------------------------------- Cartesian Forces: Max 0.003402885 RMS 0.001086466 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 = 0.24681 NET REACTION COORDINATE UP TO THIS POINT = 4.47467 # 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 -1.231755 0.669495 -0.290205 2 6 0 -0.091495 1.354231 0.377342 3 6 0 -0.089794 -1.354305 0.377456 4 6 0 -1.230926 -0.671061 -0.290135 5 1 0 -2.011658 1.282985 -0.755804 6 1 0 -2.010064 -1.285568 -0.755671 7 1 0 -0.105536 -2.457299 0.186753 8 1 0 -0.108591 2.457179 0.186480 9 6 0 1.223280 -0.759667 -0.112110 10 1 0 2.059159 -1.140500 0.529805 11 1 0 1.414905 -1.128417 -1.154342 12 6 0 1.222372 0.761176 -0.112024 13 1 0 2.057663 1.142927 0.530111 14 1 0 1.413786 1.130264 -1.154174 15 1 0 -0.174967 1.202841 1.489113 16 1 0 -0.173372 -1.202853 1.489210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488179 0.000000 3 C 2.417770 2.708537 0.000000 4 C 1.340556 2.417775 1.488180 0.000000 5 H 1.096084 2.230722 3.454437 2.155153 0.000000 6 H 2.155155 3.454441 2.230726 1.096084 2.568553 7 H 3.357484 3.816318 1.119469 2.164387 4.302492 8 H 2.164380 1.119470 3.816311 3.357481 2.426581 9 C 2.846300 2.537078 1.522311 2.462249 3.879638 10 H 3.844296 3.297308 2.164929 3.423058 4.908932 11 H 3.314216 3.283114 2.159062 2.820718 4.208922 12 C 2.462294 1.522313 2.537051 2.846347 3.338515 13 H 3.423058 2.164917 3.297126 3.844239 4.269961 14 H 2.820928 2.159067 3.283249 3.314489 3.451910 15 H 2.137108 1.125132 2.789629 2.791465 2.901639 16 H 2.791447 2.789558 1.125131 2.137122 3.820834 6 7 8 9 10 6 H 0.000000 7 H 2.426591 0.000000 8 H 4.302488 4.914479 0.000000 9 C 3.338452 2.176471 3.494444 0.000000 10 H 4.269903 2.556863 4.214297 1.120616 0.000000 11 H 3.451674 2.424089 4.120114 1.122027 1.803209 12 C 3.879701 3.494451 2.176463 1.520843 2.174518 13 H 4.908893 4.214138 2.556950 2.174514 2.283428 14 H 4.209251 4.120319 2.423982 2.166571 2.899769 15 H 3.820839 3.885561 1.809592 2.893173 3.376808 16 H 2.901684 1.809594 3.885503 2.170547 2.430748 11 12 13 14 15 11 H 0.000000 12 C 2.166577 0.000000 13 H 2.899918 1.120617 0.000000 14 H 2.258681 1.122026 1.803208 0.000000 15 H 3.866564 2.170545 2.430620 3.084862 0.000000 16 H 3.084888 2.893001 3.376399 3.866521 2.405694 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7438343 4.6810034 2.7170346 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8073523621 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.941168496729E-02 A.U. after 10 cycles Convg = 0.4839D-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 -0.000852095 0.000066351 0.001506574 2 6 0.000180437 0.002029277 -0.002664559 3 6 0.000182185 -0.002030087 -0.002664915 4 6 -0.000852957 -0.000067652 0.001506878 5 1 -0.000185357 -0.000134457 0.000469152 6 1 -0.000185609 0.000134380 0.000469300 7 1 0.000058006 0.000129162 -0.000675539 8 1 0.000058137 -0.000128942 -0.000675259 9 6 0.000583074 -0.000008373 0.001233515 10 1 -0.000119746 0.000045930 0.000270463 11 1 0.000337728 0.000057201 0.000215213 12 6 0.000583121 0.000010214 0.001231939 13 1 -0.000119543 -0.000045790 0.000270129 14 1 0.000337564 -0.000056813 0.000214957 15 1 -0.000002847 0.000712441 -0.000353840 16 1 -0.000002100 -0.000712842 -0.000354006 ------------------------------------------------------------------- Cartesian Forces: Max 0.002664915 RMS 0.000859978 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 4.72404 # 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 -1.235523 0.669266 -0.283078 2 6 0 -0.090533 1.363202 0.364693 3 6 0 -0.088823 -1.363278 0.364805 4 6 0 -1.234697 -0.670836 -0.283008 5 1 0 -2.027127 1.279351 -0.734000 6 1 0 -2.025545 -1.281948 -0.733863 7 1 0 -0.102430 -2.461724 0.146983 8 1 0 -0.105491 2.461602 0.146724 9 6 0 1.225955 -0.759409 -0.106374 10 1 0 2.054563 -1.138597 0.546445 11 1 0 1.434169 -1.126333 -1.146257 12 6 0 1.225045 0.760925 -0.106295 13 1 0 2.053072 1.141032 0.546730 14 1 0 1.433037 1.128199 -1.146098 15 1 0 -0.175739 1.239602 1.479863 16 1 0 -0.174105 -1.239629 1.479962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487333 0.000000 3 C 2.421964 2.726481 0.000000 4 C 1.340103 2.421970 1.487334 0.000000 5 H 1.096436 2.228129 3.456571 2.152805 0.000000 6 H 2.152807 3.456577 2.228133 1.096435 2.561300 7 H 3.357372 3.831136 1.119917 2.161989 4.298398 8 H 2.161983 1.119918 3.831129 3.357372 2.421999 9 C 2.851528 2.541756 1.521614 2.468572 3.890115 10 H 3.844626 3.300526 2.162771 3.424328 4.913879 11 H 3.331142 3.287168 2.158462 2.841746 4.235309 12 C 2.468613 1.521615 2.541736 2.851578 3.352522 13 H 3.424325 2.162761 3.300361 3.844574 4.278718 14 H 2.841942 2.158468 3.287301 3.331405 3.487895 15 H 2.134569 1.125229 2.833000 2.806933 2.886244 16 H 2.806920 2.832939 1.125228 2.134583 3.831525 6 7 8 9 10 6 H 0.000000 7 H 2.422009 0.000000 8 H 4.298397 4.923327 0.000000 9 C 3.352468 2.174091 3.494527 0.000000 10 H 4.278671 2.561807 4.217469 1.120959 0.000000 11 H 3.487679 2.411820 4.112861 1.122204 1.802853 12 C 3.890181 3.494539 2.174085 1.520334 2.173098 13 H 4.913845 4.217326 2.561894 2.173096 2.279630 14 H 4.235627 4.113061 2.411726 2.164942 2.896440 15 H 3.831524 3.934686 1.809828 2.911518 3.391364 16 H 2.886286 1.809831 3.934634 2.169618 2.418393 11 12 13 14 15 11 H 0.000000 12 C 2.164947 0.000000 13 H 2.896583 1.120960 0.000000 14 H 2.254532 1.122204 1.802852 0.000000 15 H 3.884064 2.169614 2.418274 3.081597 0.000000 16 H 3.081624 2.911365 3.390986 3.884033 2.479232 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7322821 4.6779121 2.6978256 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7000556363 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.993645155214E-02 A.U. after 10 cycles Convg = 0.4284D-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 -0.000598335 0.000068828 0.001199410 2 6 0.000124063 0.001564387 -0.002020073 3 6 0.000125717 -0.001564804 -0.002020322 4 6 -0.000598495 -0.000069456 0.001199411 5 1 -0.000119170 -0.000100043 0.000351171 6 1 -0.000119301 0.000099995 0.000351209 7 1 0.000041242 0.000176388 -0.000509819 8 1 0.000041462 -0.000176213 -0.000509661 9 6 0.000405914 -0.000032152 0.000941020 10 1 -0.000109812 0.000039648 0.000195041 11 1 0.000249759 0.000047704 0.000190569 12 6 0.000405542 0.000032977 0.000939957 13 1 -0.000109656 -0.000039591 0.000194817 14 1 0.000249605 -0.000047446 0.000190340 15 1 0.000005415 0.000570952 -0.000346468 16 1 0.000006049 -0.000571174 -0.000346603 ------------------------------------------------------------------- Cartesian Forces: Max 0.002020322 RMS 0.000659397 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 4.97350 # 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 -1.239016 0.669039 -0.275846 2 6 0 -0.089604 1.372131 0.352072 3 6 0 -0.087885 -1.372208 0.352182 4 6 0 -1.238191 -0.670613 -0.275776 5 1 0 -2.041569 1.275808 -0.712596 6 1 0 -2.039992 -1.278419 -0.712460 7 1 0 -0.099456 -2.465299 0.106775 8 1 0 -0.102519 2.465176 0.106526 9 6 0 1.228371 -0.759176 -0.100644 10 1 0 2.049682 -1.136722 0.562800 11 1 0 1.452915 -1.124253 -1.137968 12 6 0 1.227460 0.760696 -0.100570 13 1 0 2.048193 1.139161 0.563066 14 1 0 1.451771 1.126137 -1.137816 15 1 0 -0.176428 1.277400 1.470014 16 1 0 -0.174752 -1.277438 1.470116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486529 0.000000 3 C 2.426152 2.744339 0.000000 4 C 1.339652 2.426158 1.486530 0.000000 5 H 1.096818 2.225525 3.458702 2.150531 0.000000 6 H 2.150532 3.458708 2.225530 1.096817 2.554228 7 H 3.356944 3.845274 1.120360 2.159621 4.294072 8 H 2.159616 1.120361 3.845267 3.356944 2.417740 9 C 2.856308 2.546464 1.520983 2.474357 3.899763 10 H 3.844429 3.303830 2.160788 3.424993 4.917852 11 H 3.347484 3.291127 2.157798 2.862030 4.260593 12 C 2.474394 1.520984 2.546448 2.856357 3.365481 13 H 3.424987 2.160780 3.303676 3.844379 4.286273 14 H 2.862214 2.157804 3.291255 3.347733 3.522305 15 H 2.132422 1.125303 2.877118 2.823096 2.870982 16 H 2.823086 2.877062 1.125302 2.132434 3.842954 6 7 8 9 10 6 H 0.000000 7 H 2.417749 0.000000 8 H 4.294071 4.930477 0.000000 9 C 3.365432 2.171867 3.494372 0.000000 10 H 4.286234 2.567464 4.220643 1.121272 0.000000 11 H 3.522106 2.399509 4.105137 1.122383 1.802470 12 C 3.899826 3.494387 2.171862 1.519872 2.171706 13 H 4.917817 4.220513 2.567550 2.171704 2.275883 14 H 4.260895 4.105329 2.399424 2.163339 2.893116 15 H 3.842951 3.983985 1.809800 2.930540 3.406844 16 H 2.871021 1.809802 3.983937 2.169017 2.406476 11 12 13 14 15 11 H 0.000000 12 C 2.163344 0.000000 13 H 2.893253 1.121272 0.000000 14 H 2.250390 1.122382 1.802468 0.000000 15 H 3.901828 2.169013 2.406367 3.078099 0.000000 16 H 3.078127 2.930400 3.406489 3.901802 2.554838 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7198104 4.6759099 2.6794140 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5957179089 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.103343329710E-01 A.U. after 10 cycles Convg = 0.4103D-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 -0.000391672 0.000079321 0.000910569 2 6 0.000077787 0.001182096 -0.001469527 3 6 0.000079156 -0.001182310 -0.001469680 4 6 -0.000391550 -0.000079625 0.000910390 5 1 -0.000060049 -0.000081328 0.000266642 6 1 -0.000060139 0.000081310 0.000266613 7 1 0.000028300 0.000210026 -0.000363725 8 1 0.000028566 -0.000209907 -0.000363637 9 6 0.000255758 -0.000048854 0.000700467 10 1 -0.000094640 0.000031877 0.000132509 11 1 0.000173376 0.000040131 0.000161945 12 6 0.000255337 0.000049201 0.000699743 13 1 -0.000094510 -0.000031862 0.000132370 14 1 0.000173267 -0.000039958 0.000161748 15 1 0.000010261 0.000441399 -0.000338168 16 1 0.000010752 -0.000441517 -0.000338260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469680 RMS 0.000490034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 5.22295 # 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 -1.242205 0.668818 -0.268537 2 6 0 -0.088705 1.381027 0.339477 3 6 0 -0.086976 -1.381106 0.339585 4 6 0 -1.241379 -0.670393 -0.268470 5 1 0 -2.055127 1.272325 -0.691376 6 1 0 -2.053554 -1.274949 -0.691245 7 1 0 -0.096602 -2.468016 0.066234 8 1 0 -0.099668 2.467892 0.065992 9 6 0 1.230517 -0.758970 -0.094900 10 1 0 2.044559 -1.134901 0.578824 11 1 0 1.471056 -1.122126 -1.129516 12 6 0 1.229603 0.760493 -0.094833 13 1 0 2.043073 1.137342 0.579071 14 1 0 1.469899 1.124024 -1.129372 15 1 0 -0.177079 1.316069 1.459483 16 1 0 -0.175360 -1.316114 1.459587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485761 0.000000 3 C 2.430340 2.762133 0.000000 4 C 1.339211 2.430346 1.485762 0.000000 5 H 1.097203 2.222901 3.460808 2.148299 0.000000 6 H 2.148301 3.460813 2.222905 1.097203 2.547274 7 H 3.356219 3.858738 1.120798 2.157311 4.289516 8 H 2.157307 1.120799 3.858730 3.356219 2.413878 9 C 2.860609 2.551200 1.520401 2.479565 3.908631 10 H 3.843728 3.307265 2.159004 3.425065 4.920932 11 H 3.363116 3.294931 2.157033 2.881452 4.284778 12 C 2.479599 1.520402 2.551185 2.860654 3.377467 13 H 3.425056 2.158996 3.307120 3.843678 4.292726 14 H 2.881624 2.157039 3.295053 3.363349 3.555227 15 H 2.130606 1.125363 2.921822 2.839822 2.855726 16 H 2.839811 2.921768 1.125362 2.130618 3.854891 6 7 8 9 10 6 H 0.000000 7 H 2.413886 0.000000 8 H 4.289515 4.935910 0.000000 9 C 3.377423 2.169804 3.493983 0.000000 10 H 4.292694 2.573813 4.223840 1.121558 0.000000 11 H 3.555040 2.387214 4.096906 1.122573 1.802080 12 C 3.908689 3.494000 2.169801 1.519463 2.170366 13 H 4.920894 4.223721 2.573898 2.170365 2.272244 14 H 4.285061 4.097091 2.387135 2.161736 2.889794 15 H 3.854888 4.033227 1.809559 2.950122 3.423228 16 H 2.855764 1.809561 4.033180 2.168716 2.395125 11 12 13 14 15 11 H 0.000000 12 C 2.161741 0.000000 13 H 2.889925 1.121559 0.000000 14 H 2.246150 1.122573 1.802078 0.000000 15 H 3.919701 2.168712 2.395024 3.074343 0.000000 16 H 3.074373 2.949990 3.422893 3.919677 2.632184 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7064545 4.6750983 2.6617971 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4947647662 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.106239443109E-01 A.U. after 10 cycles Convg = 0.4446D-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 -0.000235207 0.000089432 0.000659433 2 6 0.000040221 0.000855086 -0.001005179 3 6 0.000041258 -0.000855203 -0.001005259 4 6 -0.000235013 -0.000089572 0.000659229 5 1 -0.000013450 -0.000066776 0.000197333 6 1 -0.000013533 0.000066783 0.000197284 7 1 0.000017673 0.000235228 -0.000235554 8 1 0.000017965 -0.000235154 -0.000235501 9 6 0.000143872 -0.000061532 0.000496506 10 1 -0.000080032 0.000025272 0.000081861 11 1 0.000111629 0.000033153 0.000135978 12 6 0.000143530 0.000061662 0.000496044 13 1 -0.000079919 -0.000025281 0.000081786 14 1 0.000111568 -0.000033036 0.000135818 15 1 0.000014541 0.000322452 -0.000329860 16 1 0.000014895 -0.000322513 -0.000329917 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005259 RMS 0.000349142 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 = 5.47241 # 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 -1.245142 0.668602 -0.261153 2 6 0 -0.087832 1.389824 0.326877 3 6 0 -0.086093 -1.389903 0.326984 4 6 0 -1.244315 -0.670179 -0.261088 5 1 0 -2.067935 1.268917 -0.670214 6 1 0 -2.066365 -1.271553 -0.670088 7 1 0 -0.093874 -2.469801 0.025476 8 1 0 -0.096941 2.469676 0.025239 9 6 0 1.232439 -0.758789 -0.089136 10 1 0 2.039185 -1.133128 0.594618 11 1 0 1.488724 -1.119974 -1.120873 12 6 0 1.231522 0.760316 -0.089073 13 1 0 2.037699 1.135571 0.594850 14 1 0 1.487557 1.121889 -1.120736 15 1 0 -0.177672 1.355317 1.448171 16 1 0 -0.175908 -1.355366 1.448278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485028 0.000000 3 C 2.434490 2.779727 0.000000 4 C 1.338781 2.434496 1.485029 0.000000 5 H 1.097588 2.220274 3.462864 2.146120 0.000000 6 H 2.146121 3.462869 2.220279 1.097587 2.540471 7 H 3.355167 3.871381 1.121226 2.155058 4.284731 8 H 2.155053 1.121227 3.871372 3.355167 2.410455 9 C 2.864514 2.555918 1.519863 2.484296 3.916850 10 H 3.842574 3.310766 2.157398 3.424606 4.923216 11 H 3.378187 3.298575 2.156200 2.900181 4.308100 12 C 2.484328 1.519865 2.555905 2.864554 3.388630 13 H 3.424594 2.157391 3.310629 3.842523 4.298186 14 H 2.900343 2.156205 3.298691 3.378406 3.586936 15 H 2.129051 1.125416 2.966762 2.856909 2.840443 16 H 2.856897 2.966710 1.125415 2.129062 3.867123 6 7 8 9 10 6 H 0.000000 7 H 2.410462 0.000000 8 H 4.284730 4.939479 0.000000 9 C 3.388589 2.167903 3.493325 0.000000 10 H 4.298160 2.580806 4.226988 1.121824 0.000000 11 H 3.586759 2.375030 4.088215 1.122773 1.801691 12 C 3.916902 3.493344 2.167901 1.519105 2.169074 13 H 4.923176 4.226878 2.580888 2.169074 2.268700 14 H 4.308365 4.088394 2.374957 2.160147 2.886492 15 H 3.867121 4.081986 1.809158 2.970045 3.440256 16 H 2.840479 1.809160 4.081939 2.168637 2.384274 11 12 13 14 15 11 H 0.000000 12 C 2.160152 0.000000 13 H 2.886618 1.121824 0.000000 14 H 2.241863 1.122773 1.801688 0.000000 15 H 3.937503 2.168633 2.384180 3.070302 0.000000 16 H 3.070333 2.969919 3.439937 3.937479 2.710684 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6925618 4.6752146 2.6449369 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3973973650 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.108213813016E-01 A.U. after 10 cycles Convg = 0.4711D-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 -0.000120066 0.000098282 0.000442097 2 6 0.000010047 0.000574235 -0.000614606 3 6 0.000010776 -0.000574305 -0.000614628 4 6 -0.000119881 -0.000098327 0.000441967 5 1 0.000022810 -0.000054879 0.000139751 6 1 0.000022730 0.000054909 0.000139710 7 1 0.000008984 0.000252474 -0.000123735 8 1 0.000009293 -0.000252431 -0.000123700 9 6 0.000064528 -0.000071004 0.000322440 10 1 -0.000067119 0.000020018 0.000040279 11 1 0.000062006 0.000026906 0.000113773 12 6 0.000064288 0.000071029 0.000322202 13 1 -0.000067026 -0.000020045 0.000040258 14 1 0.000061987 -0.000026831 0.000113655 15 1 0.000018205 0.000213846 -0.000319716 16 1 0.000018439 -0.000213876 -0.000319746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614628 RMS 0.000234047 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.72188 # 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 -1.247898 0.668392 -0.253688 2 6 0 -0.086976 1.398430 0.314228 3 6 0 -0.085227 -1.398509 0.314335 4 6 0 -1.247071 -0.669971 -0.253625 5 1 0 -2.080135 1.265617 -0.648957 6 1 0 -2.078567 -1.268265 -0.648836 7 1 0 -0.091277 -2.470575 -0.015389 8 1 0 -0.094344 2.470448 -0.015625 9 6 0 1.234198 -0.758630 -0.083342 10 1 0 2.033532 -1.131397 0.610311 11 1 0 1.506100 -1.117838 -1.111990 12 6 0 1.233279 0.760159 -0.083283 13 1 0 2.032048 1.133838 0.610533 14 1 0 1.504925 1.119769 -1.111857 15 1 0 -0.178183 1.394811 1.435991 16 1 0 -0.176374 -1.394863 1.436102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484327 0.000000 3 C 2.438551 2.796940 0.000000 4 C 1.338363 2.438557 1.484327 0.000000 5 H 1.097968 2.217667 3.464846 2.144011 0.000000 6 H 2.144013 3.464851 2.217671 1.097967 2.533882 7 H 3.353754 3.883023 1.121641 2.152856 4.279730 8 H 2.152852 1.121641 3.883013 3.353753 2.407508 9 C 2.868137 2.560561 1.519367 2.488685 3.924576 10 H 3.841031 3.314249 2.155943 3.423691 4.924804 11 H 3.392904 3.302059 2.155342 2.918445 4.330858 12 C 2.488715 1.519368 2.560548 2.868174 3.399145 13 H 3.423677 2.155938 3.314116 3.840978 4.302758 14 H 2.918601 2.155347 3.302171 3.393113 3.617762 15 H 2.127673 1.125471 3.011543 2.874135 2.825088 16 H 2.874121 3.011491 1.125470 2.127683 3.879423 6 7 8 9 10 6 H 0.000000 7 H 2.407514 0.000000 8 H 4.279728 4.941024 0.000000 9 C 3.399106 2.166162 3.492357 0.000000 10 H 4.302737 2.588381 4.230005 1.122072 0.000000 11 H 3.617592 2.363058 4.079121 1.122977 1.801302 12 C 3.924624 3.492377 2.166160 1.518789 2.167824 13 H 4.924760 4.229903 2.588463 2.167824 2.265235 14 H 4.331110 4.079298 2.362990 2.158592 2.883234 15 H 3.879425 4.129801 1.808650 2.990067 3.457623 16 H 2.825125 1.808652 4.129754 2.168690 2.373822 11 12 13 14 15 11 H 0.000000 12 C 2.158597 0.000000 13 H 2.883357 1.122073 0.000000 14 H 2.237607 1.122976 1.801300 0.000000 15 H 3.955050 2.168687 2.373733 3.065947 0.000000 16 H 3.065980 2.989945 3.457313 3.955026 2.789674 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6785651 4.6758936 2.6287914 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3037650203 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.109401934308E-01 A.U. after 10 cycles Convg = 0.4440D-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 -0.000034092 0.000106047 0.000252788 2 6 -0.000014487 0.000337199 -0.000283419 3 6 -0.000014038 -0.000337233 -0.000283394 4 6 -0.000033937 -0.000106038 0.000252749 5 1 0.000051840 -0.000045453 0.000091153 6 1 0.000051768 0.000045512 0.000091130 7 1 0.000001936 0.000262271 -0.000026539 8 1 0.000002254 -0.000262261 -0.000026512 9 6 0.000007835 -0.000078131 0.000172516 10 1 -0.000055854 0.000015914 0.000005169 11 1 0.000021259 0.000021572 0.000094909 12 6 0.000007685 0.000078106 0.000172477 13 1 -0.000055796 -0.000015959 0.000005182 14 1 0.000021272 -0.000021534 0.000094850 15 1 0.000021116 0.000116295 -0.000306530 16 1 0.000021240 -0.000116305 -0.000306529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337233 RMS 0.000145810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 5.97136 # 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 -1.250530 0.668186 -0.246138 2 6 0 -0.086133 1.406776 0.301492 3 6 0 -0.084373 -1.406854 0.301602 4 6 0 -1.249703 -0.669769 -0.246075 5 1 0 -2.091827 1.262447 -0.627488 6 1 0 -2.090262 -1.265110 -0.627366 7 1 0 -0.088814 -2.470280 -0.056278 8 1 0 -0.091879 2.470151 -0.056524 9 6 0 1.235843 -0.758488 -0.077517 10 1 0 2.027579 -1.129704 0.625992 11 1 0 1.523316 -1.115743 -1.102827 12 6 0 1.234925 0.760019 -0.077452 13 1 0 2.026088 1.132132 0.626229 14 1 0 1.522156 1.117702 -1.102681 15 1 0 -0.178596 1.434288 1.422884 16 1 0 -0.176735 -1.434333 1.423002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483656 0.000000 3 C 2.442485 2.813631 0.000000 4 C 1.337956 2.442492 1.483657 0.000000 5 H 1.098341 2.215094 3.466735 2.141987 0.000000 6 H 2.141989 3.466740 2.215099 1.098341 2.527557 7 H 3.351955 3.893529 1.122039 2.150703 4.274528 8 H 2.150698 1.122040 3.893518 3.351953 2.405065 9 C 2.871565 2.565081 1.518908 2.492834 3.931925 10 H 3.839143 3.317651 2.154618 3.422370 4.925759 11 H 3.407425 3.305381 2.154491 2.936418 4.353274 12 C 2.492865 1.518910 2.565067 2.871603 3.409142 13 H 3.422352 2.154614 3.317511 3.839084 4.306508 14 H 2.936583 2.154497 3.305500 3.407643 3.647962 15 H 2.126403 1.125533 3.055854 2.891323 2.809627 16 H 2.891306 3.055797 1.125532 2.126413 3.891620 6 7 8 9 10 6 H 0.000000 7 H 2.405071 0.000000 8 H 4.274525 4.940432 0.000000 9 C 3.409102 2.164578 3.491045 0.000000 10 H 4.306489 2.596489 4.232834 1.122306 0.000000 11 H 3.647782 2.351383 4.069673 1.123179 1.800914 12 C 3.931974 3.491070 2.164577 1.518508 2.166608 13 H 4.925708 4.232729 2.596580 2.166608 2.261837 14 H 4.353536 4.069864 2.351312 2.157087 2.880034 15 H 3.891624 4.176318 1.808087 3.010002 3.475098 16 H 2.809667 1.808089 4.176265 2.168802 2.363688 11 12 13 14 15 11 H 0.000000 12 C 2.157092 0.000000 13 H 2.880166 1.122307 0.000000 14 H 2.233445 1.123179 1.800912 0.000000 15 H 3.972201 2.168799 2.363597 3.061251 0.000000 16 H 3.061288 3.009872 3.474769 3.972176 2.868622 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768484 4.6647990 2.6133303 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2139799650 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.109916633005E-01 A.U. after 10 cycles Convg = 0.4192D-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 0.000032264 0.000112888 0.000086504 2 6 -0.000034762 0.000141217 0.000001129 3 6 -0.000034612 -0.000141177 0.000001170 4 6 0.000032385 -0.000112832 0.000086516 5 1 0.000075568 -0.000038124 0.000049190 6 1 0.000075518 0.000038219 0.000049190 7 1 -0.000003737 0.000265838 0.000058029 8 1 -0.000003405 -0.000265969 0.000058086 9 6 -0.000033963 -0.000083519 0.000042080 10 1 -0.000045796 0.000012682 -0.000025199 11 1 -0.000013078 0.000017144 0.000078524 12 6 -0.000034028 0.000083584 0.000042240 13 1 -0.000045874 -0.000012779 -0.000025237 14 1 -0.000013072 -0.000017177 0.000078654 15 1 0.000023290 0.000030106 -0.000290515 16 1 0.000023302 -0.000030099 -0.000290360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290515 RMS 0.000098178 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24952 NET REACTION COORDINATE UP TO THIS POINT = 6.22087 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000844 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 -6.22087 2 -0.12260 -5.97136 3 -0.12248 -5.72188 4 -0.12228 -5.47241 5 -0.12199 -5.22295 6 -0.12159 -4.97350 7 -0.12107 -4.72404 8 -0.12039 -4.47467 9 -0.11953 -4.22786 10 -0.11805 -3.98923 11 -0.11475 -3.74116 12 -0.10940 -3.49191 13 -0.10231 -3.24250 14 -0.09391 -2.99307 15 -0.08460 -2.74363 16 -0.07473 -2.49419 17 -0.06461 -2.24476 18 -0.05446 -1.99533 19 -0.04451 -1.74591 20 -0.03491 -1.49649 21 -0.02585 -1.24709 22 -0.01756 -0.99769 23 -0.01036 -0.74829 24 -0.00471 -0.49888 25 -0.00116 -0.24948 26 0.00000 0.00000 27 -0.00096 0.24941 28 -0.00329 0.49874 29 -0.00627 0.74807 30 -0.00942 0.99740 31 -0.01247 1.24674 32 -0.01527 1.49610 33 -0.01777 1.74549 34 -0.01997 1.99491 35 -0.02186 2.24434 36 -0.02348 2.49378 37 -0.02485 2.74321 38 -0.02600 2.99263 39 -0.02696 3.24203 40 -0.02777 3.49140 41 -0.02846 3.74074 42 -0.02904 3.99008 43 -0.02954 4.23941 44 -0.02999 4.48876 45 -0.03038 4.73813 46 -0.03075 4.98752 47 -0.03108 5.23692 48 -0.03139 5.48633 49 -0.03168 5.73575 50 -0.03195 5.98518 51 -0.03221 6.23461 52 -0.03245 6.48404 53 -0.03269 6.73347 54 -0.03291 6.98290 55 -0.03312 7.23234 56 -0.03333 7.48176 57 -0.03353 7.73119 58 -0.03372 7.98061 59 -0.03391 8.23003 60 -0.03409 8.47944 61 -0.03427 8.72886 62 -0.03444 8.97829 63 -0.03461 9.22772 64 -0.03478 9.47715 65 -0.03494 9.72658 66 -0.03510 9.97599 67 -0.03525 10.22538 68 -0.03539 10.47476 69 -0.03552 10.72415 70 -0.03565 10.97355 71 -0.03577 11.22296 72 -0.03589 11.47238 73 -0.03600 11.72180 74 -0.03610 11.97123 75 -0.03620 12.22065 76 -0.03630 12.47007 77 -0.03639 12.71948 78 -0.03648 12.96889 79 -0.03656 13.21829 80 -0.03663 13.46768 81 -0.03671 13.71708 82 -0.03678 13.96638 83 -0.03684 14.21575 84 -0.03690 14.46480 85 -0.03695 14.71414 86 -0.03699 14.96277 87 -0.03703 15.21073 -------------------------------------------------------------------------- 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 -1.250530 0.668186 -0.246138 2 6 0 -0.086133 1.406776 0.301492 3 6 0 -0.084373 -1.406854 0.301602 4 6 0 -1.249703 -0.669769 -0.246075 5 1 0 -2.091827 1.262447 -0.627488 6 1 0 -2.090262 -1.265110 -0.627366 7 1 0 -0.088814 -2.470280 -0.056278 8 1 0 -0.091879 2.470151 -0.056524 9 6 0 1.235843 -0.758488 -0.077517 10 1 0 2.027579 -1.129704 0.625992 11 1 0 1.523316 -1.115743 -1.102827 12 6 0 1.234925 0.760019 -0.077452 13 1 0 2.026088 1.132132 0.626229 14 1 0 1.522156 1.117702 -1.102681 15 1 0 -0.178596 1.434288 1.422884 16 1 0 -0.176735 -1.434333 1.423002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483656 0.000000 3 C 2.442485 2.813631 0.000000 4 C 1.337956 2.442492 1.483657 0.000000 5 H 1.098341 2.215094 3.466735 2.141987 0.000000 6 H 2.141989 3.466740 2.215099 1.098341 2.527557 7 H 3.351955 3.893529 1.122039 2.150703 4.274528 8 H 2.150698 1.122040 3.893518 3.351953 2.405065 9 C 2.871565 2.565081 1.518908 2.492834 3.931925 10 H 3.839143 3.317651 2.154618 3.422370 4.925759 11 H 3.407425 3.305381 2.154491 2.936418 4.353274 12 C 2.492865 1.518910 2.565067 2.871603 3.409142 13 H 3.422352 2.154614 3.317511 3.839084 4.306508 14 H 2.936583 2.154497 3.305500 3.407643 3.647962 15 H 2.126403 1.125533 3.055854 2.891323 2.809627 16 H 2.891306 3.055797 1.125532 2.126413 3.891620 6 7 8 9 10 6 H 0.000000 7 H 2.405071 0.000000 8 H 4.274525 4.940432 0.000000 9 C 3.409102 2.164578 3.491045 0.000000 10 H 4.306489 2.596489 4.232834 1.122306 0.000000 11 H 3.647782 2.351383 4.069673 1.123179 1.800914 12 C 3.931974 3.491070 2.164577 1.518508 2.166608 13 H 4.925708 4.232729 2.596580 2.166608 2.261837 14 H 4.353536 4.069864 2.351312 2.157087 2.880034 15 H 3.891624 4.176318 1.808087 3.010002 3.475098 16 H 2.809667 1.808089 4.176265 2.168802 2.363688 11 12 13 14 15 11 H 0.000000 12 C 2.157092 0.000000 13 H 2.880166 1.122307 0.000000 14 H 2.233445 1.123179 1.800912 0.000000 15 H 3.972201 2.168799 2.363597 3.061251 0.000000 16 H 3.061288 3.009872 3.474769 3.972176 2.868622 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768484 4.6647990 2.6133303 ********************************************************************** 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 4.129434 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 4.167292 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 0.875937 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 4.149958 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.924554 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 0.924556 0.000000 0.000000 0.000000 14 H 0.000000 0.922200 0.000000 0.000000 15 H 0.000000 0.000000 0.913164 0.000000 16 H 0.000000 0.000000 0.000000 0.913163 Mulliken atomic charges: 1 1 C -0.167291 2 C -0.129434 3 C -0.129435 4 C -0.167292 5 H 0.124062 6 H 0.124063 7 H 0.082539 8 H 0.082539 9 C -0.149958 10 H 0.075446 11 H 0.077801 12 C -0.149957 13 H 0.075444 14 H 0.077800 15 H 0.086836 16 H 0.086837 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 0.003289 12 C 0.003287 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.129245 2 C -0.015032 3 C -0.015030 4 C -0.129251 5 H 0.097313 6 H 0.097314 7 H 0.024776 8 H 0.024775 9 C -0.023388 10 H 0.011027 11 H 0.014424 12 C -0.023386 13 H 0.011024 14 H 0.014424 15 H 0.020128 16 H 0.020129 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.031932 2 C 0.029871 3 C 0.029875 4 C -0.031936 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.002064 10 H 0.000000 11 H 0.000000 12 C 0.002062 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= 0.0001 Z= 0.1330 Tot= 0.2436 N-N= 1.452139799650D+02 E-N=-2.460016725300D+02 KE=-2.164044773382D+01 Exact polarizability: 43.672 -0.012 63.455 4.367 0.002 37.293 Approx polarizability: 26.955 -0.010 43.767 2.905 0.001 24.595 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032264 0.000112888 0.000086504 2 6 -0.000034762 0.000141217 0.000001129 3 6 -0.000034612 -0.000141177 0.000001170 4 6 0.000032385 -0.000112832 0.000086516 5 1 0.000075568 -0.000038124 0.000049190 6 1 0.000075518 0.000038219 0.000049190 7 1 -0.000003737 0.000265838 0.000058029 8 1 -0.000003405 -0.000265969 0.000058086 9 6 -0.000033963 -0.000083519 0.000042080 10 1 -0.000045796 0.000012682 -0.000025199 11 1 -0.000013078 0.000017144 0.000078524 12 6 -0.000034028 0.000083584 0.000042240 13 1 -0.000045874 -0.000012779 -0.000025237 14 1 -0.000013072 -0.000017177 0.000078654 15 1 0.000023290 0.000030106 -0.000290515 16 1 0.000023302 -0.000030099 -0.000290360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290515 RMS 0.000098178 This type of calculation cannot be archived. IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 0 days 0 hours 9 minutes 58.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 01 15:26:16 2012.