Entering Link 1 = C:\G09W\l1.exe PID= 1460. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 16-Feb-2010 ****************************************** %chk=D:\Yr3PhysicalComputational\da_reactant_IRC_100step.chk ----------------------------------------------------------- # irc=(forward,maxpoints=100,calcall) am1 geom=connectivity ----------------------------------------------------------- 1/10=4,14=-1,18=20,22=1,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/9=110,12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20,22=1,42=100,44=3,71=1/23(3); 2/9=110,29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110,29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20,22=1,42=100,44=3,71=1/23(-8); 2/9=110,29=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//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.0872 0.57787 0.75256 H 0.08786 1.58372 1.21133 C 0.0872 0.57787 -0.69706 H 0.08786 1.58372 -1.15583 C 0.0872 -0.50703 -1.47507 H 0.08721 -0.43575 -2.5705 H 0.08662 -1.53035 -1.07804 C 0.0872 -0.50703 1.53057 H 0.08721 -0.43575 2.626 H 0.08662 -1.53035 1.13354 C -1.94015 -0.57599 -0.62353 C -1.96598 -0.57372 0.70213 H -1.93835 -1.50099 -1.21561 H -1.91885 0.34696 -1.21843 H -1.9678 0.35128 1.29421 H -1.98728 -1.49666 1.29702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087196 0.577874 0.752556 2 1 0 0.087856 1.583719 1.211328 3 6 0 0.087196 0.577874 -0.697056 4 1 0 0.087856 1.583719 -1.155828 5 6 0 0.087196 -0.507028 -1.475067 6 1 0 0.087213 -0.435752 -2.570505 7 1 0 0.086621 -1.530347 -1.078036 8 6 0 0.087196 -0.507028 1.530566 9 1 0 0.087213 -0.435752 2.626005 10 1 0 0.086621 -1.530347 1.133536 11 6 0 -1.940151 -0.575989 -0.623533 12 6 0 -1.965983 -0.573718 0.702129 13 1 0 -1.938349 -1.500991 -1.215612 14 1 0 -1.918846 0.346956 -1.218429 15 1 0 -1.967805 0.351284 1.294208 16 1 0 -1.987285 -1.496663 1.297025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105530 0.000000 3 C 1.449611 2.157232 0.000000 4 H 2.157232 2.367155 1.105530 0.000000 5 C 2.477764 3.404106 1.335033 2.114979 0.000000 6 H 3.474215 4.287251 2.130082 2.465680 1.097755 7 H 2.792072 3.865048 2.142369 3.115038 1.097641 8 C 1.335033 2.114979 2.477764 3.404106 3.005633 9 H 2.130082 2.465680 3.474215 4.287251 4.101691 10 H 2.142369 3.115038 2.792072 3.865048 2.802140 11 C 2.708349 3.484805 2.333868 3.010064 2.200000 12 C 2.354624 3.021932 2.738508 3.510669 2.993355 13 H 3.506878 4.417123 2.948459 3.691140 2.271147 14 H 2.821756 3.385284 2.085511 2.358040 2.195303 15 H 2.137231 2.398230 2.870453 3.427435 3.553675 16 H 2.983893 3.715145 3.547327 4.451005 3.601019 6 7 8 9 10 6 H 0.000000 7 H 1.850838 0.000000 8 C 4.101691 2.802140 0.000000 9 H 5.196509 3.862390 1.097755 0.000000 10 H 3.862390 2.211573 1.097641 1.850838 0.000000 11 C 2.814351 2.285865 2.958891 3.832671 2.847086 12 C 3.865848 2.880506 2.215017 2.817081 2.305306 13 H 2.659580 2.029850 3.554193 4.471650 3.101590 14 H 2.542639 2.750614 3.508627 4.406424 3.616338 15 H 4.447306 3.659063 2.239552 2.572199 2.790523 16 H 4.515181 3.153274 2.310279 2.682398 2.080612 11 12 13 14 15 11 C 0.000000 12 C 1.325916 0.000000 13 H 1.098267 2.130336 0.000000 14 H 1.098263 2.130353 1.848052 0.000000 15 H 2.130336 1.098267 3.119453 2.513117 0.000000 16 H 2.130353 1.098263 2.513117 3.119474 1.848052 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5510559 3.9691730 2.6736430 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4389795539 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=879586. SCF Done: E(RAM1) = 0.144484900789 A.U. after 13 cycles Convg = 0.5892D-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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.42D-01 Max=3.77D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.08D-02 Max=2.75D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.98D-03 Max=3.05D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.49D-04 Max=6.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=8.70D-05 Max=6.77D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.51D-06 Max=4.06D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.39D-06 Max=7.61D-06 LinEq1: Iter= 7 NonCon= 21 RMS=2.06D-07 Max=1.14D-06 LinEq1: Iter= 8 NonCon= 3 RMS=3.11D-08 Max=1.90D-07 LinEq1: Iter= 9 NonCon= 0 RMS=4.66D-09 Max=2.53D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.60 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 -- -1.40509 -1.15471 -1.15130 -0.89349 -0.78985 Alpha occ. eigenvalues -- -0.70289 -0.62843 -0.58423 -0.54491 -0.51874 Alpha occ. eigenvalues -- -0.51652 -0.45332 -0.45273 -0.43696 -0.42066 Alpha occ. eigenvalues -- -0.33612 -0.32520 Alpha virt. eigenvalues -- 0.01726 0.06567 0.08938 0.14379 0.14412 Alpha virt. eigenvalues -- 0.15598 0.15663 0.16588 0.17179 0.18531 Alpha virt. eigenvalues -- 0.18738 0.19644 0.20675 0.21000 0.21418 Alpha virt. eigenvalues -- 0.21876 0.22619 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.147383 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.879632 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.146237 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.879410 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.177650 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.886777 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.883979 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.177016 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.887068 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.884507 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245059 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.245102 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 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 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.892289 0.000000 0.000000 0.000000 14 H 0.000000 0.887008 0.000000 0.000000 15 H 0.000000 0.000000 0.888111 0.000000 16 H 0.000000 0.000000 0.000000 0.892773 Mulliken atomic charges: 1 1 C -0.147383 2 H 0.120368 3 C -0.146237 4 H 0.120590 5 C -0.177650 6 H 0.113223 7 H 0.116021 8 C -0.177016 9 H 0.112932 10 H 0.115493 11 C -0.245059 12 C -0.245102 13 H 0.107711 14 H 0.112992 15 H 0.111889 16 H 0.107227 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027015 3 C -0.025647 5 C 0.051594 8 C 0.051409 11 C -0.024356 12 C -0.025985 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.167971 2 H 0.094417 3 C -0.171796 4 H 0.094607 5 C -0.141460 6 H 0.102601 7 H 0.078562 8 C -0.137091 9 H 0.102013 10 H 0.077439 11 C -0.119087 12 C -0.125896 13 H 0.082762 14 H 0.074202 15 H 0.072877 16 H 0.083824 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.073553 2 H 0.000000 3 C -0.077189 4 H 0.000000 5 C 0.039703 6 H 0.000000 7 H 0.000000 8 C 0.042361 9 H 0.000000 10 H 0.000000 11 C 0.037877 12 C 0.030804 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= 0.5017 Y= -0.1431 Z= -0.0176 Tot= 0.5220 N-N= 1.444389795539D+02 E-N=-2.132821231241D+02 KE=-5.267656277711D+01 Exact polarizability: 23.072 4.057 55.633 -0.570 0.022 76.093 Approx polarizability: 15.906 3.124 43.403 -0.525 0.008 60.080 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037097493 0.024594877 -0.013435247 2 1 0.000225733 0.000055832 0.000013192 3 6 0.039883975 0.025826895 0.014374859 4 1 0.000275319 0.000160402 -0.000051169 5 6 0.033365094 -0.010687591 -0.015705890 6 1 -0.000266741 0.000112987 -0.000527169 7 1 0.010749425 -0.003274866 -0.000707985 8 6 0.029199137 -0.010115936 0.014549080 9 1 -0.000186353 0.000125000 0.000468378 10 1 0.009577888 -0.002965933 0.000626284 11 6 -0.050812906 -0.012569278 -0.011594257 12 6 -0.045582792 -0.011355157 0.012548265 13 1 -0.009693013 -0.002836133 -0.000573674 14 1 -0.024663429 0.002893116 -0.002288050 15 1 -0.021105722 0.002305831 0.001831617 16 1 -0.008063109 -0.002270045 0.000471766 ------------------------------------------------------------------- Cartesian Forces: Max 0.050812906 RMS 0.017067596 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 0.1413 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698554 0.760777 0.722114 2 1 0 0.703845 1.765427 1.183585 3 6 0 0.694949 0.764930 -0.727484 4 1 0 0.690933 1.772005 -1.183487 5 6 0 0.697541 -0.317737 -1.508447 6 1 0 0.694942 -0.243804 -2.603722 7 1 0 0.701721 -1.342097 -1.114245 8 6 0 0.696031 -0.326219 1.497340 9 1 0 0.698641 -0.257460 2.592936 10 1 0 0.690793 -1.348564 1.097683 11 6 0 -1.328803 -0.400624 -0.654728 12 6 0 -1.358099 -0.379123 0.670828 13 1 0 -1.322249 -1.334433 -1.232921 14 1 0 -1.309860 0.513206 -1.263680 15 1 0 -1.358102 0.554644 1.249287 16 1 0 -1.383398 -1.293481 1.279061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105579 0.000000 3 C 1.449609 2.157141 0.000000 4 H 2.157303 2.367117 1.105512 0.000000 5 C 2.477619 3.403917 1.334945 2.114868 0.000000 6 H 3.474246 4.287282 2.130214 2.465881 1.097770 7 H 2.791828 3.864807 2.142240 3.114891 1.097601 8 C 1.335119 2.115062 2.477993 3.404322 3.005800 9 H 2.129972 2.465435 3.474260 4.287209 4.101826 10 H 2.142529 3.115203 2.792509 3.865448 2.802600 11 C 2.711960 3.493255 2.336532 3.013177 2.200404 12 C 2.351983 3.018878 2.734801 3.502052 2.996442 13 H 3.506524 4.421955 2.954975 3.702067 2.277968 14 H 2.835207 3.407664 2.090486 2.365202 2.186329 15 H 2.133129 2.392057 2.857772 3.405716 3.548495 16 H 2.977364 3.704405 3.547225 4.445695 3.612837 6 7 8 9 10 6 H 0.000000 7 H 1.850631 0.000000 8 C 4.101890 2.802216 0.000000 9 H 5.196677 3.862594 1.097754 0.000000 10 H 3.862759 2.211964 1.097699 1.851040 0.000000 11 C 2.814021 2.284853 2.955822 3.831234 2.836953 12 C 3.867294 2.890789 2.214807 2.817709 2.306508 13 H 2.671634 2.027461 3.541790 4.458817 3.079651 14 H 2.527451 2.740609 3.514465 4.416049 3.611763 15 H 4.438264 3.664257 2.248758 2.587489 2.800564 16 H 4.527397 3.174587 2.303750 2.671047 2.082835 11 12 13 14 15 11 C 0.000000 12 C 1.326054 0.000000 13 H 1.098339 2.130296 0.000000 14 H 1.098301 2.130938 1.847936 0.000000 15 H 2.130415 1.098424 3.119495 2.513771 0.000000 16 H 2.130661 1.098471 2.513060 3.120105 1.848538 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5511281 3.9686518 2.6736336 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4361725563 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.144455103489 A.U. after 10 cycles Convg = 0.8776D-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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.42D-01 Max=3.77D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.08D-02 Max=2.74D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.98D-03 Max=3.05D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.48D-04 Max=6.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=8.67D-05 Max=6.76D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.18D-06 Max=4.01D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.21D-06 Max=6.62D-06 LinEq1: Iter= 7 NonCon= 21 RMS=1.67D-07 Max=9.90D-07 LinEq1: Iter= 8 NonCon= 3 RMS=2.72D-08 Max=1.57D-07 LinEq1: Iter= 9 NonCon= 0 RMS=4.43D-09 Max=2.35D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037133787 0.024532822 -0.013380795 2 1 0.000244128 0.000037958 0.000020800 3 6 0.039795411 0.025909694 0.014427706 4 1 0.000250344 0.000161395 -0.000033799 5 6 0.033429374 -0.010517111 -0.015742647 6 1 -0.000265902 0.000133409 -0.000526362 7 1 0.010771470 -0.003253135 -0.000723916 8 6 0.029116463 -0.010242572 0.014498391 9 1 -0.000183609 0.000106142 0.000461242 10 1 0.009554319 -0.002964228 0.000618818 11 6 -0.050697788 -0.013052518 -0.011465702 12 6 -0.045656242 -0.010937111 0.012401537 13 1 -0.009658301 -0.002824667 -0.000461206 14 1 -0.024654526 0.002734906 -0.002286281 15 1 -0.021100049 0.002298227 0.001724847 16 1 -0.008078878 -0.002123211 0.000467366 ------------------------------------------------------------------- Cartesian Forces: Max 0.050697788 RMS 0.017057301 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 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 0.700029 0.763287 0.720709 2 1 0 0.700815 1.767274 1.181719 3 6 0 0.698394 0.765439 -0.727281 4 1 0 0.694376 1.770636 -1.185624 5 6 0 0.699274 -0.320498 -1.508512 6 1 0 0.695647 -0.247169 -2.603410 7 1 0 0.707015 -1.345724 -1.112642 8 6 0 0.698254 -0.324715 1.498947 9 1 0 0.697558 -0.254004 2.594029 10 1 0 0.700677 -1.348786 1.100335 11 6 0 -1.332936 -0.396596 -0.655707 12 6 0 -1.360170 -0.384608 0.671413 13 1 0 -1.332614 -1.327128 -1.240407 14 1 0 -1.327790 0.524106 -1.258272 15 1 0 -1.373779 0.546689 1.256934 16 1 0 -1.386466 -1.304082 1.272488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104771 0.000000 3 C 1.447993 2.155913 0.000000 4 H 2.156129 2.367354 1.104770 0.000000 5 C 2.478713 3.405310 1.337752 2.115921 0.000000 6 H 3.474307 4.287797 2.131957 2.466101 1.097356 7 H 2.794487 3.867155 2.146063 3.117240 1.099028 8 C 1.337686 2.115905 2.478815 3.405500 3.007462 9 H 2.131716 2.465805 3.474243 4.287768 4.103080 10 H 2.145919 3.117122 2.794661 3.867356 2.804187 11 C 2.715290 3.492078 2.341314 3.014581 2.205209 12 C 2.358922 3.023022 2.741649 3.509248 2.999582 13 H 3.513894 4.424574 2.960934 3.702409 2.283365 14 H 2.843523 3.407970 2.108463 2.376609 2.210195 15 H 2.152936 2.408200 2.877302 3.426573 3.563321 16 H 2.988634 3.714594 3.553679 4.452652 3.612716 6 7 8 9 10 6 H 0.000000 7 H 1.851849 0.000000 8 C 4.103090 2.804092 0.000000 9 H 5.197444 3.864111 1.097363 0.000000 10 H 3.864106 2.212988 1.098917 1.851939 0.000000 11 C 2.816208 2.295873 2.961998 3.834582 2.850602 12 C 3.869075 2.894797 2.219349 2.819176 2.315319 13 H 2.671691 2.043712 3.554338 4.469462 3.100615 14 H 2.549227 2.767292 3.525281 4.421279 3.631175 15 H 4.451404 3.677747 2.260805 2.592174 2.814377 16 H 4.524914 3.173837 2.314412 2.681844 2.094708 11 12 13 14 15 11 C 0.000000 12 C 1.327454 0.000000 13 H 1.098983 2.131704 0.000000 14 H 1.100365 2.133188 1.851326 0.000000 15 H 2.132992 1.100152 3.122435 2.515728 0.000000 16 H 2.131744 1.098825 2.513578 3.122573 1.850880 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5268039 3.9632209 2.6656922 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2888370662 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.141071572853 A.U. after 11 cycles Convg = 0.3996D-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=803058. 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=5.11D-02 Max=2.78D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.02D-03 Max=3.07D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.56D-04 Max=6.34D-03 LinEq1: Iter= 4 NonCon= 51 RMS=8.71D-05 Max=6.74D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.03D-06 Max=3.94D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.12D-06 Max=6.97D-06 LinEq1: Iter= 7 NonCon= 21 RMS=1.36D-07 Max=7.06D-07 LinEq1: Iter= 8 NonCon= 3 RMS=2.00D-08 Max=1.18D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.48D-09 Max=2.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035801821 0.020807906 -0.010744507 2 1 0.000205504 0.000423135 0.000240084 3 6 0.038278650 0.021844089 0.011528992 4 1 0.000221828 0.000501291 -0.000242796 5 6 0.031870001 -0.008416495 -0.012515621 6 1 -0.000316213 0.000162072 -0.000615581 7 1 0.010143907 -0.002022684 -0.000955865 8 6 0.027921763 -0.008098270 0.011583568 9 1 -0.000240156 0.000150603 0.000562207 10 1 0.009065714 -0.001863977 0.000837838 11 6 -0.049881747 -0.011634681 -0.010872969 12 6 -0.044791788 -0.010134477 0.011528249 13 1 -0.008802199 -0.002136784 -0.000233051 14 1 -0.022694536 0.001198554 -0.001297160 15 1 -0.019470871 0.000925050 0.000929330 16 1 -0.007311678 -0.001705330 0.000267282 ------------------------------------------------------------------- Cartesian Forces: Max 0.049881747 RMS 0.016037139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000004114 Magnitude of corrector gradient = 0.1110542831 Magnitude of analytic gradient = 0.1111085590 Magnitude of difference = 0.0001306224 Angle between gradients (degrees)= 0.0613 Pt 1 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 0.699074 0.763180 0.720742 2 1 0 0.699833 1.767665 1.181092 3 6 0 0.697917 0.764705 -0.727697 4 1 0 0.695275 1.770048 -1.186162 5 6 0 0.698542 -0.320955 -1.508016 6 1 0 0.695990 -0.248219 -2.603047 7 1 0 0.703850 -1.345697 -1.111769 8 6 0 0.697821 -0.323941 1.498938 9 1 0 0.697344 -0.253059 2.594100 10 1 0 0.699360 -1.347853 1.100755 11 6 0 -1.332224 -0.394960 -0.655566 12 6 0 -1.359051 -0.385810 0.671128 13 1 0 -1.331506 -1.323915 -1.242441 14 1 0 -1.322401 0.526509 -1.255959 15 1 0 -1.369248 0.543746 1.258620 16 1 0 -1.383922 -1.306323 1.270411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104949 0.000000 3 C 1.448440 2.156248 0.000000 4 H 2.156404 2.367260 1.104949 0.000000 5 C 2.478449 3.404943 1.336995 2.115631 0.000000 6 H 3.474264 4.287600 2.131422 2.465962 1.097447 7 H 2.793829 3.866555 2.145074 3.116645 1.098697 8 C 1.336945 2.115619 2.478518 3.405078 3.006955 9 H 2.131248 2.465750 3.474217 4.287581 4.102678 10 H 2.144964 3.116554 2.793947 3.866693 2.803605 11 C 2.713243 3.489917 2.339124 3.013229 2.203670 12 C 2.357651 3.022667 2.740714 3.509630 2.997760 13 H 3.511881 4.422410 2.957339 3.699137 2.279814 14 H 2.837202 3.401339 2.101780 2.371133 2.205887 15 H 2.148353 2.405220 2.875317 3.426810 3.560581 16 H 2.987281 3.714756 3.551850 4.452175 3.609330 6 7 8 9 10 6 H 0.000000 7 H 1.851602 0.000000 8 C 4.102685 2.803536 0.000000 9 H 5.197150 3.863595 1.097454 0.000000 10 H 3.863593 2.212529 1.098613 1.851664 0.000000 11 C 2.815647 2.292951 2.961084 3.834008 2.849562 12 C 3.868120 2.890617 2.218066 2.818546 2.312393 13 H 2.668167 2.039663 3.554332 4.470124 3.100896 14 H 2.547304 2.762543 3.520514 4.417018 3.626962 15 H 4.450269 3.672394 2.254641 2.586351 2.807528 16 H 4.522090 3.167826 2.313212 2.682011 2.090591 11 12 13 14 15 11 C 0.000000 12 C 1.326997 0.000000 13 H 1.098808 2.131325 0.000000 14 H 1.099852 2.132448 1.850496 0.000000 15 H 2.132287 1.099693 3.121680 2.515074 0.000000 16 H 2.131347 1.098682 2.513460 3.121795 1.850165 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5338801 3.9649071 2.6680221 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3320484909 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.142040607530 A.U. after 10 cycles Convg = 0.5684D-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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.43D-01 Max=3.79D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.10D-02 Max=2.77D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.01D-03 Max=3.07D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.54D-04 Max=6.32D-03 LinEq1: Iter= 4 NonCon= 51 RMS=8.70D-05 Max=6.75D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.11D-06 Max=3.95D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.18D-06 Max=6.76D-06 LinEq1: Iter= 7 NonCon= 21 RMS=1.56D-07 Max=7.87D-07 LinEq1: Iter= 8 NonCon= 3 RMS=2.53D-08 Max=1.48D-07 LinEq1: Iter= 9 NonCon= 0 RMS=4.25D-09 Max=2.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.73 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 0.036180289 0.021846942 -0.011498442 2 1 0.000211158 0.000341650 0.000186590 3 6 0.038745536 0.022937195 0.012326903 4 1 0.000236816 0.000426504 -0.000199072 5 6 0.032298632 -0.009081639 -0.013382375 6 1 -0.000302340 0.000147629 -0.000602809 7 1 0.010320343 -0.002338022 -0.000901296 8 6 0.028286463 -0.008692961 0.012389797 9 1 -0.000225124 0.000142720 0.000546840 10 1 0.009214681 -0.002140249 0.000791855 11 6 -0.050148854 -0.011872275 -0.011137302 12 6 -0.045021209 -0.010447878 0.011871243 13 1 -0.009058072 -0.002317156 -0.000319250 14 1 -0.023266652 0.001627041 -0.001549293 15 1 -0.019943400 0.001273038 0.001155889 16 1 -0.007528267 -0.001852537 0.000320722 ------------------------------------------------------------------- Cartesian Forces: Max 0.050148854 RMS 0.016322079 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000184 Magnitude of corrector gradient = 0.1130709764 Magnitude of analytic gradient = 0.1130826821 Magnitude of difference = 0.0000215865 Angle between gradients (degrees)= 0.0092 Pt 1 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 0.698401 0.763097 0.720771 2 1 0 0.699137 1.767956 1.180657 3 6 0 0.697582 0.764178 -0.727998 4 1 0 0.695910 1.769644 -1.186550 5 6 0 0.698027 -0.321274 -1.507657 6 1 0 0.696231 -0.248962 -2.602794 7 1 0 0.701613 -1.345639 -1.111161 8 6 0 0.697516 -0.323388 1.498926 9 1 0 0.697189 -0.252388 2.594156 10 1 0 0.698434 -1.347160 1.101061 11 6 0 -1.331729 -0.393802 -0.655467 12 6 0 -1.358266 -0.386661 0.670926 13 1 0 -1.330712 -1.321623 -1.243874 14 1 0 -1.318570 0.528161 -1.254289 15 1 0 -1.366031 0.541618 1.259789 16 1 0 -1.382111 -1.307899 1.268935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105095 0.000000 3 C 1.448769 2.156510 0.000000 4 H 2.156622 2.367210 1.105096 0.000000 5 C 2.478256 3.404690 1.336441 2.115432 0.000000 6 H 3.474241 4.287477 2.131036 2.465870 1.097523 7 H 2.793341 3.866123 2.144331 3.116200 1.098428 8 C 1.336404 2.115423 2.478303 3.404786 3.006583 9 H 2.130912 2.465720 3.474207 4.287465 4.102391 10 H 2.144250 3.116133 2.793422 3.866218 2.803186 11 C 2.711803 3.488404 2.337580 3.012286 2.202589 12 C 2.356758 3.022433 2.740060 3.509916 2.996471 13 H 3.510440 4.420875 2.954771 3.696812 2.277292 14 H 2.832707 3.396644 2.097036 2.367277 2.202816 15 H 2.145105 2.403141 2.873905 3.426985 3.558605 16 H 2.986309 3.714871 3.550545 4.451837 3.606919 6 7 8 9 10 6 H 0.000000 7 H 1.851404 0.000000 8 C 4.102395 2.803135 0.000000 9 H 5.196951 3.863236 1.097529 0.000000 10 H 3.863235 2.212225 1.098366 1.851448 0.000000 11 C 2.815259 2.290881 2.960440 3.833609 2.848832 12 C 3.867449 2.887660 2.217167 2.818109 2.310323 13 H 2.665664 2.036795 3.554312 4.470584 3.101097 14 H 2.545940 2.759122 3.517091 4.413963 3.623922 15 H 4.449437 3.668555 2.250255 2.582220 2.802623 16 H 4.520082 3.163572 2.312359 2.682126 2.087675 11 12 13 14 15 11 C 0.000000 12 C 1.326678 0.000000 13 H 1.098671 2.131050 0.000000 14 H 1.099443 2.131883 1.849853 0.000000 15 H 2.131758 1.099327 3.121096 2.514561 0.000000 16 H 2.131065 1.098573 2.513372 3.121188 1.849610 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5388939 3.9661257 2.6696679 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3629376343 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.142740327163 A.U. after 10 cycles Convg = 0.3758D-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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.42D-01 Max=3.78D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.10D-02 Max=2.76D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.00D-03 Max=3.06D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.52D-04 Max=6.31D-03 LinEq1: Iter= 4 NonCon= 51 RMS=8.70D-05 Max=6.76D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.20D-06 Max=3.98D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.23D-06 Max=6.53D-06 LinEq1: Iter= 7 NonCon= 21 RMS=1.72D-07 Max=9.49D-07 LinEq1: Iter= 8 NonCon= 3 RMS=2.79D-08 Max=1.65D-07 LinEq1: Iter= 9 NonCon= 0 RMS=4.46D-09 Max=2.35D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036448286 0.022615254 -0.012048524 2 1 0.000215287 0.000271797 0.000142622 3 6 0.039077175 0.023745188 0.012908880 4 1 0.000247783 0.000361998 -0.000162382 5 6 0.032606062 -0.009552798 -0.014027317 6 1 -0.000292208 0.000137423 -0.000587924 7 1 0.010445580 -0.002585140 -0.000854257 8 6 0.028548848 -0.009113241 0.012989517 9 1 -0.000214134 0.000137286 0.000530204 10 1 0.009320476 -0.002356584 0.000752138 11 6 -0.050340142 -0.012057286 -0.011299946 12 6 -0.045184351 -0.010690450 0.012093947 13 1 -0.009241395 -0.002454349 -0.000385426 14 1 -0.023673626 0.001960450 -0.001744725 15 1 -0.020280605 0.001544014 0.001332670 16 1 -0.007683035 -0.001963562 0.000360523 ------------------------------------------------------------------- Cartesian Forces: Max 0.050340142 RMS 0.016531540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000067 Magnitude of corrector gradient = 0.1145277843 Magnitude of analytic gradient = 0.1145338667 Magnitude of difference = 0.0000109857 Angle between gradients (degrees)= 0.0046 Pt 1 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 0.697927 0.763035 0.720794 2 1 0 0.698643 1.768170 1.180353 3 6 0 0.697348 0.763800 -0.728214 4 1 0 0.696360 1.769365 -1.186830 5 6 0 0.697663 -0.321497 -1.507399 6 1 0 0.696400 -0.249486 -2.602617 7 1 0 0.700032 -1.345576 -1.110737 8 6 0 0.697302 -0.322993 1.498914 9 1 0 0.697078 -0.251912 2.594198 10 1 0 0.697781 -1.346651 1.101283 11 6 0 -1.331383 -0.392981 -0.655396 12 6 0 -1.357715 -0.387263 0.670783 13 1 0 -1.330145 -1.319990 -1.244883 14 1 0 -1.315853 0.529301 -1.253090 15 1 0 -1.363750 0.540086 1.260602 16 1 0 -1.380824 -1.309008 1.267886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105210 0.000000 3 C 1.449009 2.156708 0.000000 4 H 2.156788 2.367184 1.105211 0.000000 5 C 2.478115 3.404514 1.336039 2.115295 0.000000 6 H 3.474229 4.287400 2.130759 2.465809 1.097584 7 H 2.792983 3.865813 2.143782 3.115873 1.098219 8 C 1.336012 2.115288 2.478148 3.404583 3.006313 9 H 2.130671 2.465703 3.474204 4.287392 4.102187 10 H 2.143723 3.115824 2.793039 3.865879 2.802885 11 C 2.710789 3.487342 2.336492 3.011628 2.201828 12 C 2.356131 3.022277 2.739602 3.510127 2.995560 13 H 3.509410 4.419783 2.952940 3.695160 2.275501 14 H 2.829516 3.393322 2.093672 2.364561 2.200631 15 H 2.142805 2.401686 2.872901 3.427112 3.557186 16 H 2.985612 3.714952 3.549612 4.451596 3.605203 6 7 8 9 10 6 H 0.000000 7 H 1.851252 0.000000 8 C 4.102189 2.802848 0.000000 9 H 5.196816 3.862985 1.097589 0.000000 10 H 3.862984 2.212021 1.098174 1.851283 0.000000 11 C 2.814989 2.289415 2.959985 3.833330 2.848319 12 C 3.866977 2.885567 2.216534 2.817804 2.308857 13 H 2.663888 2.034765 3.554288 4.470902 3.101240 14 H 2.544974 2.756668 3.514643 4.411780 3.621738 15 H 4.448831 3.665810 2.247139 2.579293 2.799119 16 H 4.518654 3.160561 2.311754 2.682207 2.085611 11 12 13 14 15 11 C 0.000000 12 C 1.326453 0.000000 13 H 1.098564 2.130849 0.000000 14 H 1.099128 2.131461 1.849364 0.000000 15 H 2.131363 1.099044 3.120651 2.514171 0.000000 16 H 2.130861 1.098490 2.513304 3.120724 1.849187 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5424459 3.9670023 2.6708315 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3849798279 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.143242785928 A.U. after 10 cycles Convg = 0.2600D-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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.42D-01 Max=3.78D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.09D-02 Max=2.76D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.00D-03 Max=3.06D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.51D-04 Max=6.30D-03 LinEq1: Iter= 4 NonCon= 51 RMS=8.70D-05 Max=6.76D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.28D-06 Max=4.00D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.27D-06 Max=6.34D-06 LinEq1: Iter= 7 NonCon= 21 RMS=1.83D-07 Max=1.03D-06 LinEq1: Iter= 8 NonCon= 3 RMS=2.92D-08 Max=1.74D-07 LinEq1: Iter= 9 NonCon= 0 RMS=4.54D-09 Max=2.42D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036638027 0.023176110 -0.012445989 2 1 0.000218278 0.000215863 0.000108294 3 6 0.039312458 0.024335007 0.013329229 4 1 0.000255702 0.000310041 -0.000133291 5 6 0.032825789 -0.009886003 -0.014500461 6 1 -0.000284895 0.000130224 -0.000573961 7 1 0.010534336 -0.002772736 -0.000816483 8 6 0.028736756 -0.009409107 0.013429303 9 1 -0.000206183 0.000133554 0.000515446 10 1 0.009395543 -0.002521591 0.000719908 11 6 -0.050476828 -0.012196957 -0.011401495 12 6 -0.045300276 -0.010872861 0.012240032 13 1 -0.009372283 -0.002558370 -0.000436164 14 1 -0.023962447 0.002213779 -0.001892734 15 1 -0.020520611 0.001750456 0.001467590 16 1 -0.007793364 -0.002047410 0.000390776 ------------------------------------------------------------------- Cartesian Forces: Max 0.050476828 RMS 0.016683894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000024 Magnitude of corrector gradient = 0.1155862764 Magnitude of analytic gradient = 0.1155894050 Magnitude of difference = 0.0000055639 Angle between gradients (degrees)= 0.0023 Pt 1 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 0.697593 0.762989 0.720813 2 1 0 0.698294 1.768325 1.180140 3 6 0 0.697183 0.763531 -0.728369 4 1 0 0.696678 1.769172 -1.187029 5 6 0 0.697406 -0.321654 -1.507214 6 1 0 0.696518 -0.249857 -2.602493 7 1 0 0.698914 -1.345521 -1.110439 8 6 0 0.697151 -0.322713 1.498903 9 1 0 0.696999 -0.251574 2.594229 10 1 0 0.697321 -1.346281 1.101444 11 6 0 -1.331140 -0.392399 -0.655347 12 6 0 -1.357326 -0.387689 0.670681 13 1 0 -1.329742 -1.318828 -1.245594 14 1 0 -1.313927 0.530093 -1.252232 15 1 0 -1.362133 0.538988 1.261169 16 1 0 -1.379911 -1.309789 1.267142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105297 0.000000 3 C 1.449182 2.156854 0.000000 4 H 2.156911 2.367170 1.105298 0.000000 5 C 2.478014 3.404392 1.335749 2.115200 0.000000 6 H 3.474222 4.287351 2.130563 2.465769 1.097630 7 H 2.792723 3.865591 2.143381 3.115636 1.098060 8 C 1.335730 2.115195 2.478037 3.404441 3.006118 9 H 2.130500 2.465693 3.474205 4.287346 4.102042 10 H 2.143339 3.115600 2.792762 3.865638 2.802669 11 C 2.710073 3.486595 2.335723 3.011166 2.201291 12 C 2.355688 3.022171 2.739280 3.510281 2.994915 13 H 3.508675 4.419007 2.951637 3.693988 2.274231 14 H 2.827252 3.390971 2.091288 2.362646 2.199079 15 H 2.141176 2.400665 2.872188 3.427204 3.556171 16 H 2.985114 3.715009 3.548949 4.451424 3.603985 6 7 8 9 10 6 H 0.000000 7 H 1.851138 0.000000 8 C 4.102043 2.802643 0.000000 9 H 5.196723 3.862809 1.097634 0.000000 10 H 3.862809 2.211884 1.098028 1.851160 0.000000 11 C 2.814800 2.288378 2.959664 3.833135 2.847956 12 C 3.866645 2.884087 2.216089 2.817590 2.307819 13 H 2.662630 2.033328 3.554266 4.471124 3.101342 14 H 2.544291 2.754916 3.512898 4.410225 3.620177 15 H 4.448394 3.663853 2.244927 2.577220 2.796623 16 H 4.517642 3.158430 2.311324 2.682263 2.084149 11 12 13 14 15 11 C 0.000000 12 C 1.326295 0.000000 13 H 1.098482 2.130702 0.000000 14 H 1.098890 2.131150 1.849000 0.000000 15 H 2.131074 1.098831 3.120319 2.513879 0.000000 16 H 2.130714 1.098427 2.513253 3.120378 1.848872 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5449614 3.9676298 2.6716542 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4006716634 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.143602090935 A.U. after 10 cycles Convg = 0.2060D-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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.42D-01 Max=3.78D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.09D-02 Max=2.75D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.99D-03 Max=3.06D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.51D-04 Max=6.29D-03 LinEq1: Iter= 4 NonCon= 51 RMS=8.70D-05 Max=6.76D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.34D-06 Max=4.01D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.31D-06 Max=6.44D-06 LinEq1: Iter= 7 NonCon= 21 RMS=1.91D-07 Max=1.08D-06 LinEq1: Iter= 8 NonCon= 3 RMS=2.99D-08 Max=1.80D-07 LinEq1: Iter= 9 NonCon= 0 RMS=4.59D-09 Max=2.46D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.65 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 0.036772333 0.023581816 -0.012731283 2 1 0.000220427 0.000172812 0.000082302 3 6 0.039479255 0.024761651 0.013630867 4 1 0.000261376 0.000269911 -0.000111049 5 6 0.032982369 -0.010121315 -0.014843925 6 1 -0.000279652 0.000125150 -0.000562250 7 1 0.010597193 -0.002912263 -0.000787353 8 6 0.028870839 -0.009617344 0.013748458 9 1 -0.000200470 0.000130979 0.000503407 10 1 0.009448762 -0.002644697 0.000694902 11 6 -0.050574281 -0.012300559 -0.011465978 12 6 -0.045382577 -0.011007682 0.012337112 13 1 -0.009465482 -0.002635655 -0.000474145 14 1 -0.024167162 0.002402347 -0.002002676 15 1 -0.020691093 0.001904382 0.001568327 16 1 -0.007871836 -0.002109533 0.000413286 ------------------------------------------------------------------- Cartesian Forces: Max 0.050574281 RMS 0.016793846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000008 Magnitude of corrector gradient = 0.1163495811 Magnitude of analytic gradient = 0.1163511784 Magnitude of difference = 0.0000028092 Angle between gradients (degrees)= 0.0011 Pt 1 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: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.01781 NET REACTION COORDINATE UP TO THIS POINT = 0.01781 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 6 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702194 0.765709 0.719423 2 1 0 0.698359 1.769161 1.180398 3 6 0 0.702241 0.766219 -0.726979 4 1 0 0.697266 1.769869 -1.187599 5 6 0 0.701520 -0.322854 -1.508716 6 1 0 0.696075 -0.249853 -2.603394 7 1 0 0.714358 -1.348571 -1.111774 8 6 0 0.700817 -0.323551 1.500412 9 1 0 0.696533 -0.251065 2.595154 10 1 0 0.711543 -1.348844 1.102929 11 6 0 -1.337742 -0.393533 -0.656758 12 6 0 -1.363124 -0.389380 0.672144 13 1 0 -1.343468 -1.321346 -1.246482 14 1 0 -1.348756 0.532462 -1.253616 15 1 0 -1.392047 0.539525 1.263012 16 1 0 -1.390870 -1.313093 1.267010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104277 0.000000 3 C 1.446402 2.154993 0.000000 4 H 2.155248 2.367997 1.104314 0.000000 5 C 2.479833 3.407032 1.340595 2.117221 0.000000 6 H 3.474553 4.288764 2.133864 2.466527 1.097123 7 H 2.797072 3.869697 2.149546 3.119408 1.099919 8 C 1.340310 2.117039 2.479692 3.407025 3.009128 9 H 2.133595 2.466344 3.474402 4.288752 4.104501 10 H 2.149069 3.118995 2.796809 3.869508 2.805966 11 C 2.720121 3.492577 2.347655 3.017177 2.211203 12 C 2.366855 3.027760 2.749306 3.516562 3.003886 13 H 3.522118 4.428322 2.968625 3.704548 2.290792 14 H 2.855466 3.412408 2.130394 2.392016 2.236129 15 H 2.175429 2.426649 2.897843 3.447386 3.578994 16 H 3.000364 3.724603 3.560989 4.459829 3.614322 6 7 8 9 10 6 H 0.000000 7 H 1.852685 0.000000 8 C 4.104470 2.806130 0.000000 9 H 5.198548 3.866026 1.097147 0.000000 10 H 3.865857 2.214705 1.099698 1.852587 0.000000 11 C 2.818944 2.308734 2.968839 3.838425 2.865081 12 C 3.871552 2.901438 2.224907 2.821220 2.326024 13 H 2.673769 2.062410 3.566529 4.479428 3.121468 14 H 2.572013 2.795504 3.538104 4.428336 3.652047 15 H 4.464579 3.693435 2.276255 2.600346 2.831370 16 H 4.523919 3.176769 2.325688 2.692420 2.109110 11 12 13 14 15 11 C 0.000000 12 C 1.329152 0.000000 13 H 1.099384 2.133091 0.000000 14 H 1.101738 2.135077 1.853829 0.000000 15 H 2.135197 1.101285 3.124543 2.517011 0.000000 16 H 2.132908 1.099036 2.513953 3.124324 1.852623 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4981224 3.9573703 2.6562109 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1217269373 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.137382558673 A.U. after 11 cycles Convg = 0.4277D-08 -V/T = 1.0026 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.44D-01 Max=3.83D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.13D-02 Max=2.81D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.05D-03 Max=3.09D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.64D-04 Max=6.42D-03 LinEq1: Iter= 4 NonCon= 51 RMS=8.78D-05 Max=6.74D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.35D-06 Max=4.46D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.32D-06 Max=6.92D-06 LinEq1: Iter= 7 NonCon= 21 RMS=1.93D-07 Max=1.10D-06 LinEq1: Iter= 8 NonCon= 3 RMS=2.96D-08 Max=1.64D-07 LinEq1: Iter= 9 NonCon= 0 RMS=4.47D-09 Max=3.16D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.034242381 0.017145338 -0.008008556 2 1 0.000168489 0.000614124 0.000366100 3 6 0.036480506 0.017859674 0.008566361 4 1 0.000190080 0.000658987 -0.000363912 5 6 0.030154037 -0.005914486 -0.009447140 6 1 -0.000365110 0.000202754 -0.000599367 7 1 0.009424267 -0.001097218 -0.001051545 8 6 0.026580756 -0.005652395 0.008793872 9 1 -0.000300191 0.000199488 0.000553975 10 1 0.008483869 -0.001017450 0.000935793 11 6 -0.048923766 -0.010474179 -0.009633410 12 6 -0.043805632 -0.009472588 0.010075533 13 1 -0.007827925 -0.001610823 -0.000064619 14 1 -0.020448125 0.000020156 -0.000565207 15 1 -0.017602045 -0.000093361 0.000317742 16 1 -0.006451590 -0.001368022 0.000124383 ------------------------------------------------------------------- Cartesian Forces: Max 0.048923766 RMS 0.015008509 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 = 0.14109 NET REACTION COORDINATE UP TO THIS POINT = 0.15890 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707360 0.767990 0.718477 2 1 0 0.698637 1.770355 1.181152 3 6 0 0.707721 0.768583 -0.725966 4 1 0 0.697568 1.771120 -1.188332 5 6 0 0.706040 -0.323461 -1.509871 6 1 0 0.695329 -0.249397 -2.604380 7 1 0 0.730843 -1.349726 -1.113693 8 6 0 0.704817 -0.324136 1.501491 9 1 0 0.695891 -0.250625 2.596073 10 1 0 0.726456 -1.349937 1.104639 11 6 0 -1.345286 -0.395097 -0.658062 12 6 0 -1.369871 -0.390803 0.673500 13 1 0 -1.356592 -1.323875 -1.246450 14 1 0 -1.383497 0.531507 -1.254093 15 1 0 -1.422069 0.538545 1.263094 16 1 0 -1.401624 -1.315289 1.267135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104029 0.000000 3 C 1.444443 2.154235 0.000000 4 H 2.154597 2.369484 1.104068 0.000000 5 C 2.481291 3.409651 1.344273 2.119134 0.000000 6 H 3.475141 4.290648 2.136557 2.467324 1.097064 7 H 2.800379 3.873275 2.153625 3.121916 1.100360 8 C 1.343821 2.118855 2.481049 3.409588 3.011362 9 H 2.136135 2.467057 3.474891 4.290592 4.106603 10 H 2.152929 3.121354 2.799928 3.872925 2.808867 11 C 2.731481 3.499930 2.360847 3.024389 2.222307 12 C 2.379015 3.034310 2.760266 3.523440 3.013478 13 H 3.535072 4.437508 2.985074 3.715096 2.307524 14 H 2.884206 3.435178 2.169866 2.423179 2.272127 15 H 2.209914 2.453868 2.923232 3.467217 3.600172 16 H 3.014779 3.733590 3.572718 4.467868 3.624602 6 7 8 9 10 6 H 0.000000 7 H 1.853141 0.000000 8 C 4.106562 2.809217 0.000000 9 H 5.200454 3.869317 1.097085 0.000000 10 H 3.868977 2.218337 1.100104 1.853051 0.000000 11 C 2.823737 2.330070 2.978528 3.844044 2.882872 12 C 3.876795 2.920033 2.234803 2.825475 2.345294 13 H 2.684931 2.091812 3.577718 4.486595 3.141240 14 H 2.598963 2.833582 3.561801 4.445151 3.681760 15 H 4.479016 3.721521 2.307531 2.624001 2.864897 16 H 4.530118 3.196396 2.339744 2.701695 2.134556 11 12 13 14 15 11 C 0.000000 12 C 1.331796 0.000000 13 H 1.099526 2.134715 0.000000 14 H 1.102410 2.136927 1.855593 0.000000 15 H 2.137387 1.101832 3.125813 2.517493 0.000000 16 H 2.134552 1.099130 2.514003 3.125312 1.853951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4496299 3.9487691 2.6398862 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8534065431 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.131772545535 A.U. after 11 cycles Convg = 0.4417D-08 -V/T = 1.0025 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.46D-01 Max=3.87D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.16D-02 Max=2.86D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.08D-03 Max=3.12D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.72D-04 Max=6.49D-03 LinEq1: Iter= 4 NonCon= 51 RMS=8.77D-05 Max=6.72D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.26D-06 Max=4.60D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.30D-06 Max=6.93D-06 LinEq1: Iter= 7 NonCon= 21 RMS=1.89D-07 Max=1.10D-06 LinEq1: Iter= 8 NonCon= 3 RMS=2.87D-08 Max=1.38D-07 LinEq1: Iter= 9 NonCon= 0 RMS=4.29D-09 Max=3.35D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 52.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031636782 0.012307500 -0.004342181 2 1 0.000135351 0.000619377 0.000410051 3 6 0.033422280 0.012680585 0.004661630 4 1 0.000141081 0.000638823 -0.000392693 5 6 0.027560359 -0.002083302 -0.005621397 6 1 -0.000425184 0.000278848 -0.000436493 7 1 0.008256975 -0.000248505 -0.000980107 8 6 0.024489144 -0.002047535 0.005263091 9 1 -0.000379328 0.000265557 0.000410707 10 1 0.007504018 -0.000250647 0.000874508 11 6 -0.047215654 -0.009466419 -0.007078810 12 6 -0.042192504 -0.008677844 0.007301269 13 1 -0.006281159 -0.001161590 0.000063796 14 1 -0.016886799 -0.000951324 0.000012755 15 1 -0.014655621 -0.000872487 -0.000181287 16 1 -0.005109740 -0.001031037 0.000035161 ------------------------------------------------------------------- Cartesian Forces: Max 0.047215654 RMS 0.013596668 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 = 0.14116 NET REACTION COORDINATE UP TO THIS POINT = 0.30005 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712810 0.769865 0.717940 2 1 0 0.698910 1.771564 1.181984 3 6 0 0.713454 0.770503 -0.725387 4 1 0 0.697840 1.772355 -1.189119 5 6 0 0.710781 -0.323552 -1.510629 6 1 0 0.694382 -0.248730 -2.605116 7 1 0 0.747292 -1.349787 -1.115579 8 6 0 0.709049 -0.324237 1.502202 9 1 0 0.695019 -0.249996 2.596771 10 1 0 0.741476 -1.350041 1.106324 11 6 0 -1.353611 -0.396745 -0.659106 12 6 0 -1.377306 -0.392323 0.674572 13 1 0 -1.368498 -1.326113 -1.246278 14 1 0 -1.416094 0.529140 -1.253870 15 1 0 -1.450495 0.536427 1.262533 16 1 0 -1.411225 -1.317300 1.267187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104052 0.000000 3 C 1.443327 2.154158 0.000000 4 H 2.154550 2.371103 1.104084 0.000000 5 C 2.482355 3.411717 1.346688 2.120463 0.000000 6 H 3.475713 4.292287 2.138360 2.467761 1.097164 7 H 2.802839 3.876076 2.156160 3.123400 1.100252 8 C 1.346157 2.120147 2.482061 3.411603 3.012832 9 H 2.137858 2.467456 3.475412 4.292188 4.108089 10 H 2.155380 3.122811 2.802259 3.875606 2.811239 11 C 2.743598 3.507708 2.374788 3.032221 2.234316 12 C 2.391892 3.041471 2.771881 3.530639 3.023234 13 H 3.547269 4.445923 3.000275 3.724718 2.323448 14 H 2.911738 3.456913 2.207380 2.453262 2.305777 15 H 2.242981 2.480321 2.947761 3.486182 3.619545 16 H 3.028111 3.741792 3.583787 4.475217 3.634103 6 7 8 9 10 6 H 0.000000 7 H 1.853064 0.000000 8 C 4.108039 2.811761 0.000000 9 H 5.201887 3.872185 1.097173 0.000000 10 H 3.871678 2.221911 1.100020 1.853021 0.000000 11 C 2.828983 2.351691 2.988491 3.849565 2.900845 12 C 3.881864 2.938587 2.245548 2.830130 2.364925 13 H 2.694934 2.119955 3.588050 4.492789 3.160269 14 H 2.623939 2.868751 3.583354 4.459965 3.709036 15 H 4.491735 3.747464 2.337052 2.646107 2.896186 16 H 4.535433 3.215249 2.353077 2.709833 2.158951 11 12 13 14 15 11 C 0.000000 12 C 1.333895 0.000000 13 H 1.099417 2.135815 0.000000 14 H 1.102231 2.137636 1.855879 0.000000 15 H 2.138432 1.101649 3.125686 2.516649 0.000000 16 H 2.135730 1.099056 2.513844 3.124915 1.854148 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4011851 3.9420590 2.6233293 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6022288602 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.126872121614 A.U. after 11 cycles Convg = 0.3998D-08 -V/T = 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.46D-01 Max=3.89D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.17D-02 Max=2.90D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.09D-03 Max=3.15D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.74D-04 Max=6.50D-03 LinEq1: Iter= 4 NonCon= 51 RMS=8.67D-05 Max=6.70D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.12D-06 Max=4.65D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.28D-06 Max=6.82D-06 LinEq1: Iter= 7 NonCon= 21 RMS=1.83D-07 Max=1.09D-06 LinEq1: Iter= 8 NonCon= 3 RMS=2.76D-08 Max=1.41D-07 LinEq1: Iter= 9 NonCon= 0 RMS=4.10D-09 Max=3.28D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 52.33 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 0.029071834 0.008832106 -0.001871696 2 1 0.000125123 0.000501920 0.000356248 3 6 0.030449894 0.008982271 0.002042834 4 1 0.000119966 0.000509331 -0.000333556 5 6 0.025298065 0.000803147 -0.003050772 6 1 -0.000452705 0.000336680 -0.000248273 7 1 0.007152874 0.000156537 -0.000788747 8 6 0.022678366 0.000684622 0.002877858 9 1 -0.000428940 0.000315953 0.000239024 10 1 0.006561039 0.000122839 0.000705179 11 6 -0.045432051 -0.008845070 -0.004688646 12 6 -0.040562465 -0.008211357 0.004790928 13 1 -0.004906931 -0.000953709 0.000083679 14 1 -0.013728208 -0.001264141 0.000205868 15 1 -0.012031190 -0.001106056 -0.000343725 16 1 -0.003914671 -0.000865073 0.000023797 ------------------------------------------------------------------- Cartesian Forces: Max 0.045432051 RMS 0.012488204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14117 NET REACTION COORDINATE UP TO THIS POINT = 0.44122 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718491 0.771398 0.717728 2 1 0 0.699223 1.772644 1.182753 3 6 0 0.719378 0.772052 -0.725149 4 1 0 0.698130 1.773445 -1.189833 5 6 0 0.715743 -0.323168 -1.511065 6 1 0 0.693281 -0.247859 -2.605539 7 1 0 0.763404 -1.349135 -1.117225 8 6 0 0.713518 -0.323887 1.502616 9 1 0 0.693946 -0.249182 2.597184 10 1 0 0.756323 -1.349484 1.107797 11 6 0 -1.362703 -0.398510 -0.659851 12 6 0 -1.385424 -0.393969 0.675331 13 1 0 -1.378926 -1.328274 -1.246083 14 1 0 -1.446028 0.526052 -1.253349 15 1 0 -1.476868 0.533740 1.261681 16 1 0 -1.419436 -1.319270 1.267255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104135 0.000000 3 C 1.442877 2.154457 0.000000 4 H 2.154832 2.372586 1.104161 0.000000 5 C 2.483062 3.413115 1.348029 2.121152 0.000000 6 H 3.476150 4.293440 2.139337 2.467776 1.097292 7 H 2.804591 3.878083 2.157567 3.124106 1.099995 8 C 1.347488 2.120839 2.482751 3.412963 3.013681 9 H 2.138818 2.467473 3.475840 4.293313 4.108973 10 H 2.156787 3.123550 2.803921 3.877522 2.813078 11 C 2.756406 3.515770 2.389464 3.040609 2.247260 12 C 2.405481 3.049171 2.784087 3.538039 3.033190 13 H 3.558698 4.453498 3.014236 3.733362 2.338396 14 H 2.937768 3.477167 2.242431 2.481419 2.336846 15 H 2.274196 2.505291 2.971158 3.503913 3.637300 16 H 3.040330 3.749105 3.594138 4.481769 3.642838 6 7 8 9 10 6 H 0.000000 7 H 1.852782 0.000000 8 C 4.108908 2.813750 0.000000 9 H 5.202723 3.874476 1.097289 0.000000 10 H 3.873811 2.225034 1.099802 1.852790 0.000000 11 C 2.834689 2.373438 2.998754 3.854917 2.918768 12 C 3.886704 2.956867 2.257182 2.835183 2.384768 13 H 2.703601 2.146303 3.597563 4.497993 3.178127 14 H 2.646507 2.901111 3.602968 4.472928 3.734033 15 H 4.502869 3.771370 2.364606 2.666265 2.925296 16 H 4.539827 3.232867 2.365518 2.716650 2.181804 11 12 13 14 15 11 C 0.000000 12 C 1.335383 0.000000 13 H 1.099269 2.136539 0.000000 14 H 1.101815 2.137736 1.855554 0.000000 15 H 2.138787 1.101278 3.124991 2.515230 0.000000 16 H 2.136529 1.098960 2.513680 3.123998 1.853908 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3528369 3.9370281 2.6066065 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3661378158 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.122563064664 A.U. after 11 cycles Convg = 0.4172D-08 -V/T = 1.0023 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.47D-01 Max=3.90D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.16D-02 Max=2.93D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.09D-03 Max=3.17D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.73D-04 Max=6.47D-03 LinEq1: Iter= 4 NonCon= 51 RMS=8.49D-05 Max=6.70D-04 LinEq1: Iter= 5 NonCon= 51 RMS=8.94D-06 Max=4.64D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.24D-06 Max=6.62D-06 LinEq1: Iter= 7 NonCon= 21 RMS=1.76D-07 Max=1.07D-06 LinEq1: Iter= 8 NonCon= 3 RMS=2.65D-08 Max=1.41D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.94D-09 Max=2.75D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 52.38 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 0.026578799 0.006384120 -0.000379946 2 1 0.000135933 0.000387644 0.000272477 3 6 0.027600805 0.006403315 0.000468955 4 1 0.000123536 0.000388753 -0.000249321 5 6 0.023339898 0.002738671 -0.001385674 6 1 -0.000445873 0.000371901 -0.000098351 7 1 0.006126008 0.000371860 -0.000580508 8 6 0.021122119 0.002537057 0.001324506 9 1 -0.000445513 0.000346886 0.000100553 10 1 0.005670460 0.000327214 0.000519724 11 6 -0.043536077 -0.008381985 -0.002766321 12 6 -0.038890998 -0.007854703 0.002791053 13 1 -0.003723223 -0.000830853 0.000070901 14 1 -0.011014670 -0.001304474 0.000246306 15 1 -0.009756683 -0.001126258 -0.000371278 16 1 -0.002884522 -0.000759148 0.000036924 ------------------------------------------------------------------- Cartesian Forces: Max 0.043536077 RMS 0.011573124 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 = 0.14118 NET REACTION COORDINATE UP TO THIS POINT = 0.58240 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724336 0.772660 0.717744 2 1 0 0.699632 1.773595 1.183383 3 6 0 0.725422 0.773308 -0.725149 4 1 0 0.698497 1.774394 -1.190401 5 6 0 0.720921 -0.322385 -1.511254 6 1 0 0.692106 -0.246811 -2.605674 7 1 0 0.778888 -1.347956 -1.118539 8 6 0 0.718227 -0.323155 1.502799 9 1 0 0.692740 -0.248205 2.597334 10 1 0 0.770721 -1.348430 1.108973 11 6 0 -1.372506 -0.400400 -0.660312 12 6 0 -1.394190 -0.395745 0.675791 13 1 0 -1.387724 -1.330425 -1.245913 14 1 0 -1.472987 0.522617 -1.252734 15 1 0 -1.500879 0.530774 1.260725 16 1 0 -1.426119 -1.321238 1.267381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104221 0.000000 3 C 1.442893 2.154933 0.000000 4 H 2.155262 2.373785 1.104245 0.000000 5 C 2.483458 3.413891 1.348526 2.121304 0.000000 6 H 3.476415 4.294071 2.139655 2.467449 1.097405 7 H 2.805694 3.879331 2.158095 3.124212 1.099719 8 C 1.348020 2.121022 2.483151 3.413712 3.014054 9 H 2.139164 2.467181 3.476126 4.293935 4.109354 10 H 2.157367 3.123721 2.804965 3.878707 2.814398 11 C 2.769811 3.524091 2.404807 3.049554 2.261111 12 C 2.419728 3.057414 2.796797 3.545634 3.043392 13 H 3.569273 4.460210 3.026925 3.741030 2.352219 14 H 2.962015 3.495695 2.274686 2.507225 2.365183 15 H 2.303241 2.528406 2.993148 3.520208 3.653510 16 H 3.051388 3.755512 3.603669 4.487497 3.650794 6 7 8 9 10 6 H 0.000000 7 H 1.852464 0.000000 8 C 4.109265 2.815192 0.000000 9 H 5.203008 3.876155 1.097394 0.000000 10 H 3.875351 2.227527 1.099565 1.852510 0.000000 11 C 2.840889 2.395064 3.009349 3.860137 2.936419 12 C 3.891378 2.974658 2.269695 2.840664 2.404599 13 H 2.710879 2.170424 3.606250 4.502230 3.194480 14 H 2.666476 2.930527 3.620733 4.484145 3.756688 15 H 4.512522 3.793133 2.390027 2.684269 2.952051 16 H 4.543328 3.248905 2.376934 2.722084 2.202713 11 12 13 14 15 11 C 0.000000 12 C 1.336286 0.000000 13 H 1.099139 2.136963 0.000000 14 H 1.101372 2.137476 1.855015 0.000000 15 H 2.138678 1.100894 3.124115 2.513626 0.000000 16 H 2.137011 1.098879 2.513604 3.122976 1.853532 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3047101 3.9334255 2.5897842 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1438693427 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.118743856765 A.U. after 11 cycles Convg = 0.3472D-08 -V/T = 1.0023 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.46D-01 Max=3.90D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.15D-02 Max=2.95D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.07D-03 Max=3.19D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.68D-04 Max=6.40D-03 LinEq1: Iter= 4 NonCon= 51 RMS=8.23D-05 Max=6.70D-04 LinEq1: Iter= 5 NonCon= 51 RMS=8.72D-06 Max=4.60D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.21D-06 Max=6.33D-06 LinEq1: Iter= 7 NonCon= 21 RMS=1.69D-07 Max=1.03D-06 LinEq1: Iter= 8 NonCon= 3 RMS=2.54D-08 Max=1.46D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.79D-09 Max=2.69D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 52.36 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 0.024190098 0.004717276 0.000401661 2 1 0.000164158 0.000306271 0.000184999 3 6 0.024910946 0.004670386 -0.000349650 4 1 0.000146970 0.000303835 -0.000163624 5 6 0.021638956 0.003886098 -0.000377106 6 1 -0.000404622 0.000385251 0.000003294 7 1 0.005191213 0.000487570 -0.000394817 8 6 0.019776084 0.003655385 0.000379325 9 1 -0.000427242 0.000358895 0.000005582 10 1 0.004848587 0.000441647 0.000353686 11 6 -0.041510207 -0.007981802 -0.001362044 12 6 -0.037155040 -0.007526213 0.001330231 13 1 -0.002742573 -0.000738502 0.000049767 14 1 -0.008753768 -0.001229868 0.000222777 15 1 -0.007840276 -0.001061463 -0.000339932 16 1 -0.002033283 -0.000674762 0.000055853 ------------------------------------------------------------------- Cartesian Forces: Max 0.041510207 RMS 0.010773598 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 = 0.14119 NET REACTION COORDINATE UP TO THIS POINT = 0.72359 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730276 0.773720 0.717898 2 1 0 0.700197 1.774461 1.183830 3 6 0 0.731514 0.774352 -0.725292 4 1 0 0.699004 1.775249 -1.190786 5 6 0 0.726302 -0.321294 -1.511268 6 1 0 0.690970 -0.245627 -2.605580 7 1 0 0.793500 -1.346384 -1.119494 8 6 0 0.723170 -0.322124 1.502820 9 1 0 0.691501 -0.247102 2.597271 10 1 0 0.784431 -1.346993 1.109828 11 6 0 -1.382934 -0.402412 -0.660528 12 6 0 -1.403538 -0.397646 0.675993 13 1 0 -1.394877 -1.332573 -1.245794 14 1 0 -1.496890 0.519061 -1.252149 15 1 0 -1.522406 0.527695 1.259786 16 1 0 -1.431268 -1.323202 1.267583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104300 0.000000 3 C 1.443191 2.155445 0.000000 4 H 2.155716 2.374616 1.104326 0.000000 5 C 2.483597 3.414150 1.348416 2.121072 0.000000 6 H 3.476510 4.294236 2.139505 2.466910 1.097493 7 H 2.806216 3.879907 2.157953 3.123877 1.099460 8 C 1.347971 2.120837 2.483307 3.413952 3.014090 9 H 2.139071 2.466699 3.476262 4.294104 4.109357 10 H 2.157305 3.123467 2.805454 3.879242 2.815242 11 C 2.783703 3.532685 2.420715 3.059060 2.275789 12 C 2.434547 3.066211 2.809916 3.553452 3.053876 13 H 3.578943 4.466101 3.038354 3.747789 2.364860 14 H 2.984326 3.512437 2.304026 2.530558 2.390799 15 H 2.329967 2.549541 3.013558 3.535019 3.668271 16 H 3.061292 3.761074 3.612328 4.492443 3.657998 6 7 8 9 10 6 H 0.000000 7 H 1.852196 0.000000 8 C 4.109238 2.816129 0.000000 9 H 5.202851 3.877263 1.097477 0.000000 10 H 3.876339 2.229341 1.099342 1.852264 0.000000 11 C 2.847611 2.416319 3.020297 3.865314 2.953619 12 C 3.895997 2.991798 2.283031 2.846605 2.424187 13 H 2.716841 2.192062 3.614140 4.505593 3.209135 14 H 2.683887 2.956919 3.636772 4.493784 3.776973 15 H 4.520854 3.812685 2.413269 2.700103 2.976313 16 H 4.546038 3.263169 2.387278 2.726208 2.221436 11 12 13 14 15 11 C 0.000000 12 C 1.336688 0.000000 13 H 1.099035 2.137154 0.000000 14 H 1.100961 2.137007 1.854453 0.000000 15 H 2.138260 1.100545 3.123266 2.512080 0.000000 16 H 2.137242 1.098819 2.513658 3.122066 1.853156 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2569549 3.9309561 2.5729214 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9340069459 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.115330321550 A.U. after 11 cycles Convg = 0.2732D-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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.46D-01 Max=3.89D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.12D-02 Max=2.96D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.04D-03 Max=3.21D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.60D-04 Max=6.29D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.91D-05 Max=6.68D-04 LinEq1: Iter= 5 NonCon= 51 RMS=8.46D-06 Max=4.51D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.16D-06 Max=5.96D-06 LinEq1: Iter= 7 NonCon= 20 RMS=1.61D-07 Max=9.77D-07 LinEq1: Iter= 8 NonCon= 3 RMS=2.41D-08 Max=1.46D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.64D-09 Max=2.56D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 52.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021933462 0.003626459 0.000725580 2 1 0.000205473 0.000255748 0.000105227 3 6 0.022407839 0.003554574 -0.000682971 4 1 0.000185047 0.000251394 -0.000086403 5 6 0.020136139 0.004449904 0.000175209 6 1 -0.000331157 0.000380366 0.000064576 7 1 0.004359901 0.000538640 -0.000244917 8 6 0.018585059 0.004224680 -0.000139250 9 1 -0.000374753 0.000355009 -0.000052657 10 1 0.004108706 0.000496552 0.000219316 11 6 -0.039352168 -0.007603599 -0.000421932 12 6 -0.035337441 -0.007197357 0.000346274 13 1 -0.001966485 -0.000658595 0.000028124 14 1 -0.006924449 -0.001110039 0.000172368 15 1 -0.006270399 -0.000964300 -0.000281722 16 1 -0.001364776 -0.000599436 0.000073178 ------------------------------------------------------------------- Cartesian Forces: Max 0.039352168 RMS 0.010040678 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 = 0.14120 NET REACTION COORDINATE UP TO THIS POINT = 0.86479 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736246 0.774647 0.718121 2 1 0 0.700982 1.775290 1.184076 3 6 0 0.737590 0.775258 -0.725503 4 1 0 0.699715 1.776062 -1.190972 5 6 0 0.731868 -0.319984 -1.511172 6 1 0 0.690007 -0.244354 -2.605321 7 1 0 0.807077 -1.344541 -1.120112 8 6 0 0.728333 -0.320875 1.502737 9 1 0 0.690358 -0.245911 2.597053 10 1 0 0.797283 -1.345283 1.110381 11 6 0 -1.393877 -0.404536 -0.660555 12 6 0 -1.413384 -0.399659 0.675994 13 1 0 -1.400512 -1.334704 -1.245737 14 1 0 -1.517881 0.515524 -1.251675 15 1 0 -1.541516 0.524608 1.258952 16 1 0 -1.435012 -1.325144 1.267865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104375 0.000000 3 C 1.443625 2.155898 0.000000 4 H 2.156109 2.375048 1.104403 0.000000 5 C 2.483543 3.414013 1.347910 2.120606 0.000000 6 H 3.476460 4.294021 2.139063 2.466285 1.097558 7 H 2.806257 3.879933 2.157335 3.123254 1.099229 8 C 1.347536 2.120425 2.483273 3.413801 3.013912 9 H 2.138698 2.466146 3.476262 4.293903 4.109103 10 H 2.156779 3.122928 2.805481 3.879245 2.815681 11 C 2.797971 3.541572 2.437064 3.069117 2.291176 12 C 2.449833 3.075564 2.823351 3.561532 3.064662 13 H 3.587734 4.471279 3.048617 3.753775 2.376375 14 H 3.004718 3.527498 2.330551 2.551543 2.413873 15 H 2.354404 2.568776 3.032361 3.548434 3.681738 16 H 3.070131 3.765924 3.620139 4.496712 3.664528 6 7 8 9 10 6 H 0.000000 7 H 1.852017 0.000000 8 C 4.108950 2.816635 0.000000 9 H 5.202375 3.877877 1.097538 0.000000 10 H 3.876854 2.230514 1.099140 1.852092 0.000000 11 C 2.854881 2.437006 3.031601 3.870557 2.970253 12 C 3.900693 3.008196 2.297099 2.853041 2.443348 13 H 2.721692 2.211182 3.621317 4.508242 3.222066 14 H 2.698989 2.980366 3.651277 4.502090 3.794983 15 H 4.528091 3.830085 2.434437 2.713941 2.998091 16 H 4.548120 3.275633 2.396619 2.729227 2.237934 11 12 13 14 15 11 C 0.000000 12 C 1.336700 0.000000 13 H 1.098952 2.137177 0.000000 14 H 1.100595 2.136442 1.853957 0.000000 15 H 2.137665 1.100239 3.122561 2.510754 0.000000 16 H 2.137292 1.098773 2.513857 3.121380 1.852837 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2097085 3.9293044 2.5560602 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7347387871 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.112255926759 A.U. after 11 cycles Convg = 0.2188D-08 -V/T = 1.0021 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.45D-01 Max=3.88D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.08D-02 Max=2.97D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.00D-03 Max=3.23D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.50D-04 Max=6.16D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.69D-05 Max=6.61D-04 LinEq1: Iter= 5 NonCon= 51 RMS=8.17D-06 Max=4.42D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.12D-06 Max=5.58D-06 LinEq1: Iter= 7 NonCon= 18 RMS=1.52D-07 Max=9.18D-07 LinEq1: Iter= 8 NonCon= 3 RMS=2.30D-08 Max=1.24D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.47D-09 Max=2.41D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 52.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019828386 0.002939139 0.000791265 2 1 0.000255389 0.000227101 0.000039094 3 6 0.020107454 0.002864970 -0.000743764 4 1 0.000232677 0.000221909 -0.000022769 5 6 0.018772309 0.004617497 0.000433394 6 1 -0.000230172 0.000362328 0.000096526 7 1 0.003636833 0.000545195 -0.000132687 8 6 0.017494161 0.004416415 -0.000379983 9 1 -0.000291476 0.000339537 -0.000083990 10 1 0.003457993 0.000509486 0.000118670 11 6 -0.037075784 -0.007229157 0.000146631 12 6 -0.033432965 -0.006859080 -0.000256911 13 1 -0.001383670 -0.000585310 0.000009447 14 1 -0.005483026 -0.000980283 0.000114537 15 1 -0.005017433 -0.000860172 -0.000214573 16 1 -0.000870676 -0.000529575 0.000085112 ------------------------------------------------------------------- Cartesian Forces: Max 0.037075784 RMS 0.009346984 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 = 0.14122 NET REACTION COORDINATE UP TO THIS POINT = 1.00600 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742196 0.775499 0.718366 2 1 0 0.702046 1.776126 1.184129 3 6 0 0.743603 0.776087 -0.725732 4 1 0 0.700690 1.776878 -1.190968 5 6 0 0.737596 -0.318528 -1.511015 6 1 0 0.689367 -0.243034 -2.604955 7 1 0 0.819545 -1.342536 -1.120441 8 6 0 0.733696 -0.319478 1.502599 9 1 0 0.689459 -0.244671 2.596733 10 1 0 0.809192 -1.343399 1.110674 11 6 0 -1.405219 -0.406759 -0.660452 12 6 0 -1.423637 -0.401769 0.675850 13 1 0 -1.404874 -1.336801 -1.245743 14 1 0 -1.536277 0.512081 -1.251353 15 1 0 -1.558434 0.521571 1.258272 16 1 0 -1.437589 -1.327044 1.268216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104446 0.000000 3 C 1.444099 2.156241 0.000000 4 H 2.156396 2.375098 1.104478 0.000000 5 C 2.483356 3.413596 1.347177 2.120028 0.000000 6 H 3.476301 4.293522 2.138465 2.465671 1.097602 7 H 2.805934 3.879549 2.156414 3.122474 1.099025 8 C 1.346873 2.119901 2.483106 3.413371 3.013616 9 H 2.138174 2.465609 3.476154 4.293421 4.108694 10 H 2.155950 3.122228 2.805157 3.878848 2.815802 11 C 2.812519 3.550778 2.453736 3.079703 2.307141 12 C 2.465482 3.085466 2.837024 3.569914 3.075750 13 H 3.595754 4.475902 3.057885 3.759176 2.386929 14 H 3.023346 3.541112 2.354534 2.570483 2.434715 15 H 2.376736 2.586343 3.049659 3.560648 3.694113 16 H 3.078065 3.770248 3.627201 4.500463 3.670513 6 7 8 9 10 6 H 0.000000 7 H 1.851927 0.000000 8 C 4.108505 2.816799 0.000000 9 H 5.201688 3.878094 1.097580 0.000000 10 H 3.876992 2.231140 1.098962 1.852001 0.000000 11 C 2.862724 2.456998 3.043249 3.875978 2.986268 12 C 3.905595 3.023833 2.311789 2.860008 2.461963 13 H 2.725735 2.227953 3.627921 4.510388 3.233394 14 H 2.712182 3.001106 3.664494 4.509361 3.810932 15 H 4.534507 3.845510 2.453755 2.726101 3.017540 16 H 4.549778 3.286423 2.405120 2.731451 2.252357 11 12 13 14 15 11 C 0.000000 12 C 1.336439 0.000000 13 H 1.098883 2.137091 0.000000 14 H 1.100276 2.135866 1.853554 0.000000 15 H 2.137001 1.099974 3.122053 2.509741 0.000000 16 H 2.137226 1.098738 2.514191 3.120953 1.852587 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1630803 3.9281636 2.5392226 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.5439945298 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.109470334667 A.U. after 11 cycles Convg = 0.1901D-08 -V/T = 1.0021 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.44D-01 Max=3.87D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.04D-02 Max=2.97D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.96D-03 Max=3.25D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.38D-04 Max=6.01D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.49D-05 Max=6.46D-04 LinEq1: Iter= 5 NonCon= 51 RMS=7.85D-06 Max=4.36D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.07D-06 Max=5.48D-06 LinEq1: Iter= 7 NonCon= 16 RMS=1.43D-07 Max=8.52D-07 LinEq1: Iter= 8 NonCon= 3 RMS=2.21D-08 Max=1.14D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.27D-09 Max=2.25D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017885090 0.002518830 0.000734464 2 1 0.000309656 0.000211855 -0.000010663 3 6 0.018014316 0.002452670 -0.000676692 4 1 0.000285273 0.000206527 0.000024915 5 6 0.017498442 0.004537019 0.000519566 6 1 -0.000108461 0.000336451 0.000108662 7 1 0.003019519 0.000522763 -0.000054272 8 6 0.016458260 0.004367736 -0.000456439 9 1 -0.000183341 0.000317038 -0.000096939 10 1 0.002896744 0.000494264 0.000048554 11 6 -0.034709075 -0.006851488 0.000443821 12 6 -0.031450393 -0.006510397 -0.000581105 13 1 -0.000972039 -0.000517513 -0.000004410 14 1 -0.004372360 -0.000858642 0.000060714 15 1 -0.004039472 -0.000762076 -0.000150060 16 1 -0.000532158 -0.000465036 0.000089884 ------------------------------------------------------------------- Cartesian Forces: Max 0.034709075 RMS 0.008679173 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 = 0.14123 NET REACTION COORDINATE UP TO THIS POINT = 1.14724 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748091 0.776321 0.718607 2 1 0 0.703442 1.776997 1.184017 3 6 0 0.749522 0.776887 -0.725951 4 1 0 0.701983 1.777729 -1.190800 5 6 0 0.743462 -0.316983 -1.510829 6 1 0 0.689196 -0.241699 -2.604529 7 1 0 0.830907 -1.340456 -1.120541 8 6 0 0.739238 -0.317987 1.502436 9 1 0 0.688958 -0.243409 2.596352 10 1 0 0.820141 -1.341423 1.110764 11 6 0 -1.416856 -0.409069 -0.660269 12 6 0 -1.434209 -0.403965 0.675615 13 1 0 -1.408276 -1.338849 -1.245804 14 1 0 -1.552496 0.508756 -1.251194 15 1 0 -1.573483 0.518605 1.257768 16 1 0 -1.439305 -1.328890 1.268615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104515 0.000000 3 C 1.444559 2.156460 0.000000 4 H 2.156567 2.374818 1.104549 0.000000 5 C 2.483087 3.412997 1.346337 2.119424 0.000000 6 H 3.476071 4.292833 2.137806 2.465133 1.097630 7 H 2.805364 3.878885 2.155334 3.121640 1.098848 8 C 1.346096 2.119346 2.482854 3.412761 3.013269 9 H 2.137585 2.465145 3.475970 4.292749 4.108202 10 H 2.154952 3.121463 2.804594 3.878179 2.815690 11 C 2.827268 3.560329 2.470628 3.090798 2.323555 12 C 2.481403 3.095904 2.850874 3.578633 3.087127 13 H 3.603162 4.480165 3.066379 3.764210 2.396753 14 H 3.040463 3.553582 2.376355 2.587783 2.453707 15 H 2.397252 2.602572 3.065649 3.571922 3.705613 16 H 3.085307 3.774262 3.633669 4.503878 3.676103 6 7 8 9 10 6 H 0.000000 7 H 1.851910 0.000000 8 C 4.107979 2.816711 0.000000 9 H 5.200882 3.878010 1.097608 0.000000 10 H 3.876847 2.231332 1.098806 1.851977 0.000000 11 C 2.871170 2.476241 3.055214 3.881685 3.001666 12 C 3.910822 3.038740 2.326993 2.867551 2.479975 13 H 2.729334 2.242684 3.634116 4.512266 3.243341 14 H 2.723946 3.019481 3.676687 4.515914 3.825103 15 H 4.540387 3.859216 2.471522 2.736989 3.034921 16 H 4.551236 3.295764 2.413016 2.733250 2.264987 11 12 13 14 15 11 C 0.000000 12 C 1.336006 0.000000 13 H 1.098824 2.136944 0.000000 14 H 1.099997 2.135333 1.853232 0.000000 15 H 2.136346 1.099743 3.121746 2.509069 0.000000 16 H 2.137093 1.098709 2.514630 3.120768 1.852392 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1171673 3.9272428 2.5224131 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3596835097 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.106936477520 A.U. after 11 cycles Convg = 0.1608D-08 -V/T = 1.0020 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.43D-01 Max=3.85D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.00D-02 Max=2.98D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.92D-03 Max=3.28D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.26D-04 Max=5.85D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.28D-05 Max=6.21D-04 LinEq1: Iter= 5 NonCon= 51 RMS=7.49D-06 Max=4.30D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.02D-06 Max=5.37D-06 LinEq1: Iter= 7 NonCon= 13 RMS=1.34D-07 Max=7.85D-07 LinEq1: Iter= 8 NonCon= 3 RMS=2.12D-08 Max=1.08D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.05D-09 Max=2.09D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.76 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 0.016105574 0.002265603 0.000634950 2 1 0.000364568 0.000203689 -0.000043860 3 6 0.016123765 0.002210471 -0.000566666 4 1 0.000338972 0.000198634 0.000056539 5 6 0.016280475 0.004314416 0.000517259 6 1 0.000025924 0.000307339 0.000108121 7 1 0.002499720 0.000483605 -0.000003068 8 6 0.015446615 0.004178030 -0.000447471 9 1 -0.000057970 0.000291514 -0.000097907 10 1 0.002419564 0.000462053 0.000003155 11 6 -0.032289563 -0.006469860 0.000560023 12 6 -0.029410554 -0.006154188 -0.000717575 13 1 -0.000702798 -0.000456003 -0.000012882 14 1 -0.003531270 -0.000752666 0.000016951 15 1 -0.003289428 -0.000675641 -0.000095030 16 1 -0.000323595 -0.000406998 0.000087460 ------------------------------------------------------------------- Cartesian Forces: Max 0.032289563 RMS 0.008032289 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 = 0.14125 NET REACTION COORDINATE UP TO THIS POINT = 1.28848 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753913 0.777147 0.718833 2 1 0 0.705220 1.777923 1.183777 3 6 0 0.755334 0.777694 -0.726149 4 1 0 0.703643 1.778633 -1.190506 5 6 0 0.749441 -0.315389 -1.510634 6 1 0 0.689632 -0.240367 -2.604080 7 1 0 0.841217 -1.338366 -1.120471 8 6 0 0.744934 -0.316439 1.502269 9 1 0 0.689000 -0.242141 2.595946 10 1 0 0.830166 -1.339419 1.110703 11 6 0 -1.428699 -0.411457 -0.660046 12 6 0 -1.445025 -0.406237 0.675329 13 1 0 -1.411055 -1.340843 -1.245905 14 1 0 -1.566983 0.505543 -1.251187 15 1 0 -1.587026 0.515707 1.257433 16 1 0 -1.440484 -1.330680 1.269035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104580 0.000000 3 C 1.444982 2.156568 0.000000 4 H 2.156636 2.374284 1.104617 0.000000 5 C 2.482777 3.412296 1.345468 2.118847 0.000000 6 H 3.475804 4.292039 2.137145 2.464701 1.097646 7 H 2.804649 3.878055 2.154200 3.120820 1.098696 8 C 1.345282 2.118813 2.482556 3.412048 3.012907 9 H 2.136988 2.464781 3.475741 4.291965 4.107679 10 H 2.153887 3.120701 2.803889 3.877348 2.815416 11 C 2.842161 3.570249 2.487659 3.102380 2.340304 12 C 2.497522 3.106868 2.864858 3.587725 3.098769 13 H 3.610147 4.484269 3.074343 3.769104 2.406113 14 H 3.056355 3.565236 2.396433 2.603879 2.471248 15 H 2.416285 2.617825 3.080565 3.582534 3.716450 16 H 3.092092 3.778191 3.639727 4.507155 3.681460 6 7 8 9 10 6 H 0.000000 7 H 1.851938 0.000000 8 C 4.107426 2.816447 0.000000 9 H 5.200026 3.877710 1.097624 0.000000 10 H 3.876503 2.231201 1.098671 1.851997 0.000000 11 C 2.880254 2.494728 3.067461 3.887776 3.016478 12 C 3.916477 3.052976 2.342609 2.875720 2.497373 13 H 2.732868 2.255763 3.640076 4.514111 3.252180 14 H 2.734778 3.035871 3.688108 4.522049 3.837803 15 H 4.545998 3.871482 2.488062 2.747044 3.050547 16 H 4.552713 3.303930 2.420565 2.735016 2.276180 11 12 13 14 15 11 C 0.000000 12 C 1.335485 0.000000 13 H 1.098772 2.136769 0.000000 14 H 1.099754 2.134872 1.852965 0.000000 15 H 2.135750 1.099541 3.121609 2.508721 0.000000 16 H 2.136929 1.098682 2.515133 3.120775 1.852229 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0721143 3.9262264 2.5056250 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1798957511 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.104627020260 A.U. after 11 cycles Convg = 0.1527D-08 -V/T = 1.0020 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.42D-01 Max=3.83D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.95D-02 Max=2.97D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.87D-03 Max=3.30D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.13D-04 Max=5.68D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.08D-05 Max=5.86D-04 LinEq1: Iter= 5 NonCon= 51 RMS=7.11D-06 Max=4.23D-05 LinEq1: Iter= 6 NonCon= 51 RMS=9.71D-07 Max=5.23D-06 LinEq1: Iter= 7 NonCon= 13 RMS=1.26D-07 Max=7.23D-07 LinEq1: Iter= 8 NonCon= 3 RMS=2.02D-08 Max=1.00D-07 LinEq1: Iter= 9 NonCon= 0 RMS=2.81D-09 Max=1.93D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.56 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 0.014485810 0.002111204 0.000532445 2 1 0.000417112 0.000198484 -0.000062210 3 6 0.014425041 0.002066524 -0.000455816 4 1 0.000390716 0.000193894 0.000073727 5 6 0.015099391 0.004019911 0.000478153 6 1 0.000164596 0.000278376 0.000099938 7 1 0.002065769 0.000436711 0.000028199 8 6 0.014442993 0.003914152 -0.000402740 9 1 0.000076278 0.000265948 -0.000091418 10 1 0.002017420 0.000421249 -0.000024078 11 6 -0.029858916 -0.006086918 0.000567201 12 6 -0.027342317 -0.005795121 -0.000738959 13 1 -0.000544803 -0.000401993 -0.000016503 14 1 -0.002901571 -0.000663682 -0.000014648 15 1 -0.002720920 -0.000602004 -0.000052455 16 1 -0.000216598 -0.000356736 0.000079162 ------------------------------------------------------------------- Cartesian Forces: Max 0.029858916 RMS 0.007406146 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 = 0.14126 NET REACTION COORDINATE UP TO THIS POINT = 1.42974 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759652 0.778001 0.719040 2 1 0 0.707420 1.778913 1.183453 3 6 0 0.761035 0.778531 -0.726323 4 1 0 0.705710 1.779602 -1.190127 5 6 0 0.755511 -0.313772 -1.510440 6 1 0 0.690794 -0.239047 -2.603634 7 1 0 0.850553 -1.336310 -1.120276 8 6 0 0.750763 -0.314860 1.502107 9 1 0 0.689720 -0.240875 2.595541 10 1 0 0.839324 -1.337428 1.110536 11 6 0 -1.440676 -0.413915 -0.659812 12 6 0 -1.456022 -0.408578 0.675020 13 1 0 -1.413532 -1.342788 -1.246030 14 1 0 -1.580162 0.502420 -1.251305 15 1 0 -1.599419 0.512864 1.257244 16 1 0 -1.441441 -1.332420 1.269450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104641 0.000000 3 C 1.445363 2.156590 0.000000 4 H 2.156626 2.373581 1.104681 0.000000 5 C 2.482451 3.411554 1.344617 2.118324 0.000000 6 H 3.475527 4.291208 2.136515 2.464380 1.097654 7 H 2.803865 3.877147 2.153083 3.120059 1.098565 8 C 1.344477 2.118326 2.482239 3.411295 3.012551 9 H 2.136412 2.464518 3.475493 4.291138 4.107154 10 H 2.152826 3.119984 2.803117 3.876440 2.815033 11 C 2.857156 3.580564 2.504772 3.114438 2.357293 12 C 2.513786 3.118349 2.878946 3.597220 3.110643 13 H 3.616901 4.488412 3.082018 3.774074 2.415271 14 H 3.071308 3.576383 2.415171 2.619189 2.487707 15 H 2.434168 2.632457 3.094650 3.592753 3.726807 16 H 3.098652 3.782248 3.645563 4.510484 3.686737 6 7 8 9 10 6 H 0.000000 7 H 1.851987 0.000000 8 C 4.106879 2.816063 0.000000 9 H 5.199175 3.877259 1.097632 0.000000 10 H 3.876024 2.230841 1.098552 1.852039 0.000000 11 C 2.890015 2.512482 3.079953 3.894336 3.030744 12 C 3.922643 3.066604 2.358550 2.884568 2.514170 13 H 2.736698 2.267583 3.645966 4.516143 3.260183 14 H 2.745142 3.050651 3.698978 4.528032 3.849319 15 H 4.551573 3.882577 2.503685 2.756686 3.064730 16 H 4.554412 3.311200 2.428028 2.737122 2.286301 11 12 13 14 15 11 C 0.000000 12 C 1.334931 0.000000 13 H 1.098724 2.136583 0.000000 14 H 1.099541 2.134492 1.852724 0.000000 15 H 2.135233 1.099364 3.121599 2.508645 0.000000 16 H 2.136751 1.098656 2.515656 3.120912 1.852074 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0282977 3.9246024 2.4888476 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0030243852 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.102521062435 A.U. after 10 cycles Convg = 0.9350D-08 -V/T = 1.0020 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.41D-01 Max=3.73D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.91D-02 Max=2.90D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.82D-03 Max=3.32D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.00D-04 Max=5.37D-03 LinEq1: Iter= 4 NonCon= 51 RMS=6.87D-05 Max=5.34D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.71D-06 Max=4.15D-05 LinEq1: Iter= 6 NonCon= 51 RMS=9.23D-07 Max=5.08D-06 LinEq1: Iter= 7 NonCon= 13 RMS=1.20D-07 Max=6.86D-07 LinEq1: Iter= 8 NonCon= 2 RMS=1.93D-08 Max=8.80D-08 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=1.77D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.35 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 0.013018090 0.002011550 0.000442515 2 1 0.000464978 0.000193888 -0.000068565 3 6 0.012904204 0.001975406 -0.000360467 4 1 0.000438201 0.000189819 0.000079190 5 6 0.013948397 0.003697404 0.000430959 6 1 0.000299629 0.000251605 0.000087589 7 1 0.001704767 0.000388108 0.000046109 8 6 0.013443077 0.003618608 -0.000350440 9 1 0.000211174 0.000242178 -0.000080621 10 1 0.001679684 0.000377650 -0.000039164 11 6 -0.027458446 -0.005706800 0.000516957 12 6 -0.025278265 -0.005438364 -0.000697551 13 1 -0.000468024 -0.000356242 -0.000016519 14 1 -0.002432097 -0.000589914 -0.000034578 15 1 -0.002292036 -0.000539977 -0.000022488 16 1 -0.000183333 -0.000314920 0.000067072 ------------------------------------------------------------------- Cartesian Forces: Max 0.027458446 RMS 0.006803104 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 = 0.14126 NET REACTION COORDINATE UP TO THIS POINT = 1.57100 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765310 0.778900 0.719229 2 1 0 0.710079 1.779970 1.183088 3 6 0 0.766632 0.779415 -0.726474 4 1 0 0.708223 1.780640 -1.189706 5 6 0 0.761650 -0.312147 -1.510247 6 1 0 0.692781 -0.237737 -2.603211 7 1 0 0.858998 -1.334311 -1.119992 8 6 0 0.756701 -0.313265 1.501953 9 1 0 0.691232 -0.239609 2.595155 10 1 0 0.847682 -1.335478 1.110295 11 6 0 -1.452730 -0.416439 -0.659585 12 6 0 -1.467148 -0.410984 0.674707 13 1 0 -1.415992 -1.344700 -1.246164 14 1 0 -1.592402 0.499361 -1.251516 15 1 0 -1.610977 0.510055 1.257168 16 1 0 -1.442455 -1.334129 1.269837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104697 0.000000 3 C 1.445704 2.156557 0.000000 4 H 2.156566 2.372795 1.104738 0.000000 5 C 2.482129 3.410816 1.343812 2.117866 0.000000 6 H 3.475259 4.290397 2.135929 2.464159 1.097657 7 H 2.803065 3.876223 2.152028 3.119377 1.098451 8 C 1.343710 2.117896 2.481922 3.410545 3.012204 9 H 2.135872 2.464344 3.475244 4.290323 4.106647 10 H 2.151816 3.119335 2.802331 3.875518 2.814578 11 C 2.872223 3.591295 2.521926 3.126963 2.374443 12 C 2.530153 3.130343 2.893118 3.607144 3.122712 13 H 3.623607 4.492773 3.089626 3.779315 2.424464 14 H 3.085577 3.587293 2.432928 2.634078 2.503407 15 H 2.451203 2.646786 3.108121 3.602814 3.736838 16 H 3.105203 3.786627 3.651355 4.514039 3.692071 6 7 8 9 10 6 H 0.000000 7 H 1.852037 0.000000 8 C 4.106356 2.815598 0.000000 9 H 5.198367 3.876704 1.097635 0.000000 10 H 3.875456 2.230316 1.098449 1.852084 0.000000 11 C 2.900489 2.529535 3.092648 3.901432 3.044504 12 C 3.929384 3.079680 2.374739 2.894148 2.530388 13 H 2.741143 2.278509 3.651930 4.518557 3.267599 14 H 2.755441 3.064149 3.709479 4.534087 3.859896 15 H 4.557304 3.892730 2.518665 2.766292 3.077753 16 H 4.556513 3.317825 2.435637 2.739902 2.295688 11 12 13 14 15 11 C 0.000000 12 C 1.334381 0.000000 13 H 1.098678 2.136397 0.000000 14 H 1.099354 2.134187 1.852488 0.000000 15 H 2.134801 1.099208 3.121667 2.508776 0.000000 16 H 2.136569 1.098629 2.516162 3.121120 1.851911 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9870795 3.9209154 2.4720720 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8278172523 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.100601574211 A.U. after 10 cycles Convg = 0.8558D-08 -V/T = 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.40D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.86D-02 Max=2.88D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.77D-03 Max=3.34D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.87D-04 Max=5.20D-03 LinEq1: Iter= 4 NonCon= 51 RMS=6.67D-05 Max=4.53D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.31D-06 Max=4.28D-05 LinEq1: Iter= 6 NonCon= 51 RMS=8.75D-07 Max=4.90D-06 LinEq1: Iter= 7 NonCon= 13 RMS=1.15D-07 Max=5.51D-07 LinEq1: Iter= 8 NonCon= 2 RMS=1.85D-08 Max=8.76D-08 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.60D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.16 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 0.011692954 0.001939409 0.000368506 2 1 0.000506517 0.000188805 -0.000066211 3 6 0.011546287 0.001909711 -0.000283878 4 1 0.000479802 0.000185233 0.000076080 5 6 0.012829179 0.003373130 0.000389513 6 1 0.000424139 0.000227916 0.000073475 7 1 0.001404185 0.000341481 0.000055875 8 6 0.012450881 0.003317293 -0.000304551 9 1 0.000339278 0.000221032 -0.000067723 10 1 0.001395708 0.000334938 -0.000046939 11 6 -0.025125875 -0.005333952 0.000442924 12 6 -0.023251010 -0.005088778 -0.000627752 13 1 -0.000445811 -0.000318760 -0.000014445 14 1 -0.002080324 -0.000528516 -0.000044761 15 1 -0.001967142 -0.000487514 -0.000003566 16 1 -0.000198768 -0.000281429 0.000053454 ------------------------------------------------------------------- Cartesian Forces: Max 0.025125875 RMS 0.006226668 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 1.71227 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770890 0.779855 0.719404 2 1 0 0.713227 1.781096 1.182718 3 6 0 0.772133 0.780356 -0.726607 4 1 0 0.711211 1.781746 -1.189279 5 6 0 0.767837 -0.310523 -1.510054 6 1 0 0.695665 -0.236432 -2.602826 7 1 0 0.866624 -1.332382 -1.119638 8 6 0 0.762725 -0.311665 1.501803 9 1 0 0.693625 -0.238338 2.594805 10 1 0 0.855297 -1.333580 1.109999 11 6 0 -1.464817 -0.419026 -0.659374 12 6 0 -1.478361 -0.413453 0.674402 13 1 0 -1.418669 -1.346598 -1.246296 14 1 0 -1.604005 0.496340 -1.251785 15 1 0 -1.621963 0.507261 1.257172 16 1 0 -1.443754 -1.335827 1.270180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104748 0.000000 3 C 1.446012 2.156495 0.000000 4 H 2.156483 2.371998 1.104789 0.000000 5 C 2.481817 3.410113 1.343065 2.117473 0.000000 6 H 3.475013 4.289647 2.135393 2.464020 1.097657 7 H 2.802282 3.875322 2.151061 3.118781 1.098353 8 C 1.342993 2.117525 2.481614 3.409831 3.011862 9 H 2.135372 2.464242 3.475007 4.289562 4.106164 10 H 2.150883 3.118763 2.801564 3.874622 2.814067 11 C 2.887340 3.602459 2.539091 3.139951 2.391687 12 C 2.546594 3.142847 2.907357 3.617517 3.134939 13 H 3.630420 4.497506 3.097357 3.784993 2.433891 14 H 3.099371 3.598190 2.450003 2.648849 2.518604 15 H 2.467641 2.661074 3.121163 3.612913 3.746659 16 H 3.111931 3.791494 3.657259 4.517973 3.697578 6 7 8 9 10 6 H 0.000000 7 H 1.852075 0.000000 8 C 4.105867 2.815069 0.000000 9 H 5.197632 3.876073 1.097636 0.000000 10 H 3.874827 2.229665 1.098359 1.852119 0.000000 11 C 2.911705 2.545914 3.105504 3.909117 3.057779 12 C 3.936743 3.092243 2.391113 2.904502 2.546043 13 H 2.746461 2.288844 3.658089 4.521513 3.274632 14 H 2.765999 3.076637 3.719750 4.540387 3.869729 15 H 4.563339 3.902124 2.533224 2.776171 3.089850 16 H 4.559162 3.324017 2.443585 2.743629 2.304625 11 12 13 14 15 11 C 0.000000 12 C 1.333857 0.000000 13 H 1.098634 2.136213 0.000000 14 H 1.099190 2.133942 1.852242 0.000000 15 H 2.134444 1.099070 3.121774 2.509046 0.000000 16 H 2.136387 1.098601 2.516625 3.121350 1.851729 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9543989 3.9091745 2.4552949 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6533794806 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.988536814910E-01 A.U. after 10 cycles Convg = 0.5584D-08 -V/T = 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.39D-01 Max=3.78D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.82D-02 Max=2.96D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.72D-03 Max=3.36D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.74D-04 Max=5.18D-03 LinEq1: Iter= 4 NonCon= 51 RMS=6.48D-05 Max=4.13D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.15D-06 Max=4.21D-05 LinEq1: Iter= 6 NonCon= 51 RMS=8.46D-07 Max=4.68D-06 LinEq1: Iter= 7 NonCon= 13 RMS=1.11D-07 Max=5.50D-07 LinEq1: Iter= 8 NonCon= 2 RMS=1.77D-08 Max=8.02D-08 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=1.42D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 50.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010500510 0.001878759 0.000308760 2 1 0.000540662 0.000182895 -0.000058334 3 6 0.010336694 0.001853737 -0.000223956 4 1 0.000514457 0.000179764 0.000067487 5 6 0.011748233 0.003062045 0.000358750 6 1 0.000532668 0.000207358 0.000059288 7 1 0.001152877 0.000298824 0.000061180 8 6 0.011475213 0.003025325 -0.000270323 9 1 0.000454401 0.000202587 -0.000054338 10 1 0.001155853 0.000295222 -0.000050855 11 6 -0.022893169 -0.004972527 0.000364863 12 6 -0.021290315 -0.004750559 -0.000550132 13 1 -0.000456130 -0.000288806 -0.000011641 14 1 -0.001812532 -0.000476679 -0.000047663 15 1 -0.001717437 -0.000442548 0.000006681 16 1 -0.000241984 -0.000255398 0.000040232 ------------------------------------------------------------------- Cartesian Forces: Max 0.022893169 RMS 0.005680545 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 1.85353 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776399 0.780873 0.719567 2 1 0 0.716886 1.782290 1.182372 3 6 0 0.777549 0.781360 -0.726723 4 1 0 0.714701 1.782920 -1.188876 5 6 0 0.774052 -0.308904 -1.509856 6 1 0 0.699487 -0.235123 -2.602486 7 1 0 0.873490 -1.330526 -1.119223 8 6 0 0.768815 -0.310062 1.501655 9 1 0 0.696959 -0.237055 2.594499 10 1 0 0.862210 -1.331742 1.109655 11 6 0 -1.476901 -0.421674 -0.659184 12 6 0 -1.489626 -0.415984 0.674110 13 1 0 -1.421739 -1.348503 -1.246421 14 1 0 -1.615204 0.493337 -1.252085 15 1 0 -1.632583 0.504466 1.257223 16 1 0 -1.445512 -1.337538 1.270473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104792 0.000000 3 C 1.446290 2.156428 0.000000 4 H 2.156399 2.371249 1.104834 0.000000 5 C 2.481521 3.409465 1.342380 2.117139 0.000000 6 H 3.474795 4.288987 2.134906 2.463945 1.097655 7 H 2.801531 3.874465 2.150191 3.118270 1.098268 8 C 1.342333 2.117209 2.481319 3.409173 3.011516 9 H 2.134915 2.464194 3.474792 4.288886 4.105708 10 H 2.150040 3.118269 2.800830 3.873773 2.813504 11 C 2.902488 3.614068 2.556247 3.153399 2.408972 12 C 2.563085 3.155857 2.921652 3.628354 3.147286 13 H 3.637467 4.502735 3.105362 3.791240 2.443698 14 H 3.112853 3.609242 2.466624 2.663734 2.533492 15 H 2.483681 2.675527 3.133919 3.623201 3.756353 16 H 3.118983 3.796980 3.663403 4.522409 3.703347 6 7 8 9 10 6 H 0.000000 7 H 1.852095 0.000000 8 C 4.105411 2.814481 0.000000 9 H 5.196987 3.875380 1.097635 0.000000 10 H 3.874151 2.228906 1.098279 1.852137 0.000000 11 C 2.923677 2.561637 3.118481 3.917424 3.070579 12 C 3.944744 3.104311 2.407614 2.915659 2.561142 13 H 2.752840 2.298821 3.664534 4.525137 3.281432 14 H 2.777055 3.088320 3.729890 4.547062 3.878957 15 H 4.569781 3.910893 2.547531 2.786562 3.101198 16 H 4.562473 3.329935 2.452019 2.748507 2.313326 11 12 13 14 15 11 C 0.000000 12 C 1.333367 0.000000 13 H 1.098591 2.136034 0.000000 14 H 1.099046 2.133742 1.851981 0.000000 15 H 2.134148 1.098947 3.121887 2.509392 0.000000 16 H 2.136205 1.098571 2.517030 3.121569 1.851527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9399804 3.8796407 2.4385197 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.4791439507 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.972636844799E-01 A.U. after 10 cycles Convg = 0.4085D-08 -V/T = 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.38D-01 Max=3.78D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.78D-02 Max=2.96D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.67D-03 Max=3.37D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.61D-04 Max=5.04D-03 LinEq1: Iter= 4 NonCon= 51 RMS=6.30D-05 Max=3.86D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.00D-06 Max=4.04D-05 LinEq1: Iter= 6 NonCon= 51 RMS=8.19D-07 Max=4.42D-06 LinEq1: Iter= 7 NonCon= 12 RMS=1.06D-07 Max=5.31D-07 LinEq1: Iter= 8 NonCon= 2 RMS=1.69D-08 Max=7.26D-08 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=1.22D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 50.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009431166 0.001820750 0.000260362 2 1 0.000566851 0.000176218 -0.000047656 3 6 0.009261883 0.001799087 -0.000177278 4 1 0.000541592 0.000173469 0.000056087 5 6 0.010713860 0.002772130 0.000338758 6 1 0.000621400 0.000189493 0.000046202 7 1 0.000941565 0.000261006 0.000064324 8 6 0.010526738 0.002751043 -0.000248089 9 1 0.000551900 0.000186468 -0.000041639 10 1 0.000952031 0.000259541 -0.000053086 11 6 -0.020785297 -0.004626035 0.000292982 12 6 -0.019421119 -0.004427015 -0.000475663 13 1 -0.000482004 -0.000265175 -0.000009078 14 1 -0.001603133 -0.000432099 -0.000045706 15 1 -0.001520694 -0.000403368 0.000010758 16 1 -0.000296739 -0.000235514 0.000028721 ------------------------------------------------------------------- Cartesian Forces: Max 0.020785297 RMS 0.005167992 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 1.99480 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781845 0.781957 0.719719 2 1 0 0.721073 1.783549 1.182072 3 6 0 0.782892 0.782432 -0.726825 4 1 0 0.718709 1.784162 -1.188517 5 6 0 0.780276 -0.307292 -1.509648 6 1 0 0.704257 -0.233806 -2.602196 7 1 0 0.879636 -1.328739 -1.118748 8 6 0 0.774947 -0.308459 1.501503 9 1 0 0.701260 -0.235754 2.594244 10 1 0 0.868451 -1.329962 1.109263 11 6 0 -1.488957 -0.424383 -0.659017 12 6 0 -1.500916 -0.418578 0.673832 13 1 0 -1.425324 -1.350439 -1.246537 14 1 0 -1.626164 0.490335 -1.252389 15 1 0 -1.642985 0.501658 1.257293 16 1 0 -1.447850 -1.339286 1.270715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104830 0.000000 3 C 1.446545 2.156374 0.000000 4 H 2.156331 2.370590 1.104872 0.000000 5 C 2.481238 3.408882 1.341759 2.116860 0.000000 6 H 3.474610 4.288436 2.134464 2.463917 1.097652 7 H 2.800815 3.873662 2.149420 3.117838 1.098193 8 C 1.341731 2.116941 2.481039 3.408582 3.011155 9 H 2.134496 2.464185 3.474603 4.288315 4.105275 10 H 2.149290 3.117847 2.800133 3.872981 2.812885 11 C 2.917655 3.626128 2.573382 3.167306 2.426252 12 C 2.579610 3.169370 2.935991 3.639662 3.159715 13 H 3.644842 4.508553 3.113753 3.798153 2.453988 14 H 3.126142 3.620570 2.482960 2.678899 2.548204 15 H 2.499471 2.690293 3.146497 3.633786 3.765973 16 H 3.126469 3.803181 3.669886 4.527441 3.709443 6 7 8 9 10 6 H 0.000000 7 H 1.852094 0.000000 8 C 4.104986 2.813831 0.000000 9 H 5.196441 3.874628 1.097633 0.000000 10 H 3.873428 2.228040 1.098209 1.852137 0.000000 11 C 2.936401 2.576712 3.131541 3.926365 3.082898 12 C 3.953389 3.115888 2.424194 2.927625 2.575679 13 H 2.760398 2.308602 3.671327 4.529513 3.288103 14 H 2.788767 3.099342 3.739964 4.554195 3.887671 15 H 4.576692 3.919125 2.561704 2.797624 3.111922 16 H 4.566518 3.335691 2.461035 2.754667 2.321940 11 12 13 14 15 11 C 0.000000 12 C 1.332915 0.000000 13 H 1.098549 2.135860 0.000000 14 H 1.098919 2.133573 1.851707 0.000000 15 H 2.133898 1.098838 3.121988 2.509764 0.000000 16 H 2.136025 1.098540 2.517377 3.121756 1.851306 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9356439 3.8405088 2.4217561 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3048214390 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.958186029524E-01 A.U. after 10 cycles Convg = 0.3587D-08 -V/T = 1.0018 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.37D-01 Max=3.78D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.74D-02 Max=2.96D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.62D-03 Max=3.39D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.49D-04 Max=4.90D-03 LinEq1: Iter= 4 NonCon= 51 RMS=6.12D-05 Max=3.77D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.86D-06 Max=3.86D-05 LinEq1: Iter= 6 NonCon= 51 RMS=7.94D-07 Max=4.58D-06 LinEq1: Iter= 7 NonCon= 9 RMS=1.02D-07 Max=5.09D-07 LinEq1: Iter= 8 NonCon= 2 RMS=1.61D-08 Max=7.23D-08 LinEq1: Iter= 9 NonCon= 0 RMS=2.09D-09 Max=1.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 50.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008475930 0.001761035 0.000220677 2 1 0.000584956 0.000168987 -0.000036259 3 6 0.008309596 0.001741842 -0.000140723 4 1 0.000561032 0.000166568 0.000043942 5 6 0.009733959 0.002507059 0.000327302 6 1 0.000688220 0.000173699 0.000034975 7 1 0.000762946 0.000228209 0.000066523 8 6 0.009615742 0.002498545 -0.000235723 9 1 0.000628821 0.000172124 -0.000030454 10 1 0.000777892 0.000228243 -0.000054768 11 6 -0.018819698 -0.004297183 0.000231474 12 6 -0.017662345 -0.004120516 -0.000409232 13 1 -0.000511396 -0.000246486 -0.000007250 14 1 -0.001433597 -0.000393092 -0.000040943 15 1 -0.001360578 -0.000368713 0.000010900 16 1 -0.000351481 -0.000220324 0.000019556 ------------------------------------------------------------------- Cartesian Forces: Max 0.018819698 RMS 0.004691398 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 2.13607 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787237 0.783111 0.719862 2 1 0 0.725796 1.784875 1.181830 3 6 0 0.788174 0.783572 -0.726916 4 1 0 0.723247 1.785469 -1.188216 5 6 0 0.786491 -0.305687 -1.509425 6 1 0 0.709953 -0.232475 -2.601952 7 1 0 0.885089 -1.327017 -1.118210 8 6 0 0.781103 -0.306856 1.501342 9 1 0 0.706524 -0.234431 2.594039 10 1 0 0.874036 -1.328235 1.108820 11 6 0 -1.500962 -0.427152 -0.658872 12 6 0 -1.512206 -0.421235 0.673568 13 1 0 -1.429494 -1.352425 -1.246647 14 1 0 -1.636995 0.487323 -1.252682 15 1 0 -1.653268 0.498829 1.257363 16 1 0 -1.450835 -1.341090 1.270909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104862 0.000000 3 C 1.446779 2.156341 0.000000 4 H 2.156288 2.370047 1.104903 0.000000 5 C 2.480968 3.408369 1.341197 2.116627 0.000000 6 H 3.474455 4.288002 2.134065 2.463925 1.097650 7 H 2.800129 3.872909 2.148741 3.117477 1.098128 8 C 1.341185 2.116716 2.480769 3.408063 3.010771 9 H 2.134115 2.464204 3.474441 4.287858 4.104861 10 H 2.148628 3.117493 2.799470 3.872243 2.812201 11 C 2.932830 3.638639 2.590488 3.181667 2.443488 12 C 2.596156 3.183379 2.950367 3.651443 3.172194 13 H 3.652611 4.515022 3.122604 3.805797 2.464813 14 H 3.139318 3.632253 2.499128 2.694454 2.562824 15 H 2.515111 2.705469 3.158969 3.644739 3.775551 16 H 3.134461 3.810159 3.676773 4.533134 3.715904 6 7 8 9 10 6 H 0.000000 7 H 1.852076 0.000000 8 C 4.104585 2.813110 0.000000 9 H 5.195993 3.873812 1.097631 0.000000 10 H 3.872654 2.227058 1.098146 1.852118 0.000000 11 C 2.949848 2.591137 3.144648 3.935932 3.094721 12 C 3.962657 3.126969 2.440811 2.940385 2.589642 13 H 2.769182 2.318283 3.678504 4.534683 3.294702 14 H 2.801215 3.109795 3.750008 4.561827 3.895923 15 H 4.584096 3.926871 2.575814 2.809447 3.122098 16 H 4.571333 3.341352 2.470685 2.762166 2.330550 11 12 13 14 15 11 C 0.000000 12 C 1.332500 0.000000 13 H 1.098507 2.135692 0.000000 14 H 1.098809 2.133421 1.851424 0.000000 15 H 2.133681 1.098742 3.122064 2.510123 0.000000 16 H 2.135849 1.098507 2.517672 3.121900 1.851072 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9339817 3.7992209 2.4050182 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.1303387477 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.945060425048E-01 A.U. after 10 cycles Convg = 0.3751D-08 -V/T = 1.0018 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.36D-01 Max=3.77D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.71D-02 Max=2.95D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.57D-03 Max=3.40D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.37D-04 Max=4.76D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.96D-05 Max=3.69D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.72D-06 Max=3.79D-05 LinEq1: Iter= 6 NonCon= 51 RMS=7.70D-07 Max=4.63D-06 LinEq1: Iter= 7 NonCon= 9 RMS=9.78D-08 Max=4.87D-07 LinEq1: Iter= 8 NonCon= 2 RMS=1.55D-08 Max=7.18D-08 LinEq1: Iter= 9 NonCon= 0 RMS=2.00D-09 Max=8.66D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 0.007626431 0.001698019 0.000187716 2 1 0.000595207 0.000161423 -0.000025544 3 6 0.007468793 0.001680731 -0.000111890 4 1 0.000572934 0.000159294 0.000032463 5 6 0.008814626 0.002267865 0.000321347 6 1 0.000732627 0.000159395 0.000026015 7 1 0.000611542 0.000200223 0.000068231 8 6 0.008750690 0.002269282 -0.000230158 9 1 0.000683866 0.000159030 -0.000021291 10 1 0.000628724 0.000201275 -0.000056302 11 6 -0.017006413 -0.003987843 0.000181111 12 6 -0.016026492 -0.003832547 -0.000352186 13 1 -0.000536679 -0.000231426 -0.000006235 14 1 -0.001291210 -0.000358516 -0.000034933 15 1 -0.001225722 -0.000337734 0.000008881 16 1 -0.000398924 -0.000208472 0.000012776 ------------------------------------------------------------------- Cartesian Forces: Max 0.017006413 RMS 0.004252070 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 2.27734 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792584 0.784333 0.719997 2 1 0 0.731054 1.786266 1.181650 3 6 0 0.793409 0.784782 -0.726997 4 1 0 0.728318 1.786842 -1.187979 5 6 0 0.792680 -0.304087 -1.509183 6 1 0 0.716519 -0.231131 -2.601752 7 1 0 0.889871 -1.325349 -1.117603 8 6 0 0.787262 -0.305252 1.501167 9 1 0 0.712707 -0.233085 2.593882 10 1 0 0.878973 -1.326556 1.108318 11 6 0 -1.512902 -0.429982 -0.658746 12 6 0 -1.523480 -0.423957 0.673317 13 1 0 -1.434274 -1.354479 -1.246754 14 1 0 -1.647761 0.484295 -1.252950 15 1 0 -1.663491 0.495972 1.257418 16 1 0 -1.454492 -1.342969 1.271064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104888 0.000000 3 C 1.446994 2.156337 0.000000 4 H 2.156276 2.369630 1.104928 0.000000 5 C 2.480705 3.407925 1.340690 2.116435 0.000000 6 H 3.474330 4.287684 2.133705 2.463962 1.097648 7 H 2.799464 3.872200 2.148147 3.117176 1.098070 8 C 1.340690 2.116529 2.480509 3.407614 3.010354 9 H 2.133768 2.464247 3.474306 4.287519 4.104458 10 H 2.148048 3.117196 2.798830 3.871553 2.811441 11 C 2.948009 3.651595 2.607562 3.196476 2.460650 12 C 2.612718 3.197876 2.964777 3.663693 3.184693 13 H 3.660809 4.522175 3.131957 3.814204 2.476190 14 H 3.152431 3.644334 2.515200 2.710461 2.577393 15 H 2.530667 2.721111 3.171383 3.656099 3.785096 16 H 3.142998 3.817947 3.684105 4.539523 3.722745 6 7 8 9 10 6 H 0.000000 7 H 1.852043 0.000000 8 C 4.104198 2.812309 0.000000 9 H 5.195635 3.872925 1.097630 0.000000 10 H 3.871817 2.225949 1.098090 1.852085 0.000000 11 C 2.963972 2.604909 3.157773 3.946098 3.106030 12 C 3.972512 3.137541 2.457428 2.953901 2.603015 13 H 2.779180 2.327913 3.686077 4.540653 3.301251 14 H 2.814413 3.119728 3.760037 4.569963 3.903736 15 H 4.591984 3.934158 2.589896 2.822052 3.131766 16 H 4.576918 3.346951 2.480981 2.771000 2.339192 11 12 13 14 15 11 C 0.000000 12 C 1.332118 0.000000 13 H 1.098467 2.135533 0.000000 14 H 1.098712 2.133278 1.851136 0.000000 15 H 2.133484 1.098657 3.122112 2.510445 0.000000 16 H 2.135678 1.098473 2.517925 3.122001 1.850829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9332347 3.7575800 2.3883219 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9557724306 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.933142187181E-01 A.U. after 10 cycles Convg = 0.4675D-08 -V/T = 1.0018 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.36D-01 Max=3.76D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.67D-02 Max=2.95D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.52D-03 Max=3.41D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.26D-04 Max=4.63D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.81D-05 Max=3.62D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.60D-06 Max=3.72D-05 LinEq1: Iter= 6 NonCon= 51 RMS=7.47D-07 Max=4.42D-06 LinEq1: Iter= 7 NonCon= 9 RMS=9.39D-08 Max=4.65D-07 LinEq1: Iter= 8 NonCon= 2 RMS=1.48D-08 Max=7.12D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.92D-09 Max=8.79D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 50.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006874784 0.001631672 0.000160076 2 1 0.000598120 0.000153692 -0.000016311 3 6 0.006729420 0.001615949 -0.000089025 4 1 0.000577722 0.000151827 0.000022463 5 6 0.007959526 0.002053992 0.000317931 6 1 0.000755504 0.000146167 0.000019415 7 1 0.000483365 0.000176642 0.000069443 8 6 0.007937512 0.002063097 -0.000228313 9 1 0.000717233 0.000146808 -0.000014367 10 1 0.000501167 0.000178361 -0.000057630 11 6 -0.015348826 -0.003699079 0.000140970 12 6 -0.014519914 -0.003563807 -0.000304078 13 1 -0.000553837 -0.000218923 -0.000005844 14 1 -0.001167753 -0.000327642 -0.000028746 15 1 -0.001108685 -0.000309890 0.000005977 16 1 -0.000435338 -0.000198867 0.000008038 ------------------------------------------------------------------- Cartesian Forces: Max 0.015348826 RMS 0.003850207 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 2.41861 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797899 0.785625 0.720125 2 1 0 0.736841 1.787722 1.181533 3 6 0 0.798611 0.786062 -0.727069 4 1 0 0.733916 1.788281 -1.187805 5 6 0 0.798828 -0.302488 -1.508919 6 1 0 0.723874 -0.229774 -2.601586 7 1 0 0.893999 -1.323727 -1.116925 8 6 0 0.793405 -0.303643 1.500975 9 1 0 0.719740 -0.231718 2.593765 10 1 0 0.883272 -1.324914 1.107754 11 6 0 -1.524765 -0.432874 -0.658637 12 6 0 -1.534723 -0.426746 0.673078 13 1 0 -1.439659 -1.356613 -1.246860 14 1 0 -1.658494 0.481243 -1.253189 15 1 0 -1.673684 0.493081 1.257451 16 1 0 -1.458814 -1.344936 1.271186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104908 0.000000 3 C 1.447194 2.156362 0.000000 4 H 2.156295 2.369340 1.104946 0.000000 5 C 2.480449 3.407543 1.340235 2.116280 0.000000 6 H 3.474231 4.287475 2.133383 2.464026 1.097646 7 H 2.798813 3.871527 2.147626 3.116929 1.098020 8 C 1.340244 2.116377 2.480255 3.407232 3.009899 9 H 2.133454 2.464311 3.474196 4.287292 4.104057 10 H 2.147538 3.116952 2.798207 3.870902 2.810598 11 C 2.963190 3.664987 2.624608 3.211727 2.477713 12 C 2.629293 3.212849 2.979222 3.676405 3.197188 13 H 3.669452 4.530020 3.141829 3.823385 2.488107 14 H 3.165514 3.656827 2.531221 2.726949 2.591922 15 H 2.546179 2.737241 3.183772 3.667883 3.794608 16 H 3.152096 3.826549 3.691902 4.546619 3.729963 6 7 8 9 10 6 H 0.000000 7 H 1.851998 0.000000 8 C 4.103816 2.811422 0.000000 9 H 5.195354 3.871960 1.097629 0.000000 10 H 3.870910 2.224705 1.098041 1.852040 0.000000 11 C 2.978705 2.618027 3.170890 3.956816 3.116812 12 C 3.982899 3.147598 2.474015 2.968111 2.615789 13 H 2.790327 2.337503 3.694038 4.547395 3.307751 14 H 2.828320 3.129169 3.770050 4.578577 3.911116 15 H 4.600324 3.940996 2.603960 2.835410 3.140946 16 H 4.583239 3.352499 2.491904 2.781110 2.347867 11 12 13 14 15 11 C 0.000000 12 C 1.331767 0.000000 13 H 1.098428 2.135381 0.000000 14 H 1.098629 2.133136 1.850849 0.000000 15 H 2.133299 1.098583 3.122133 2.510714 0.000000 16 H 2.135514 1.098438 2.518145 3.122061 1.850585 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9329325 3.7161018 2.3716826 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7812852330 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.922320303015E-01 A.U. after 10 cycles Convg = 0.4879D-08 -V/T = 1.0018 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.35D-01 Max=3.76D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.64D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.48D-03 Max=3.41D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.15D-04 Max=4.50D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.67D-05 Max=3.55D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.48D-06 Max=3.66D-05 LinEq1: Iter= 6 NonCon= 51 RMS=7.26D-07 Max=3.93D-06 LinEq1: Iter= 7 NonCon= 9 RMS=9.02D-08 Max=4.42D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.42D-08 Max=7.03D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.85D-09 Max=7.16D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 50.17 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 0.006213370 0.001562740 0.000136761 2 1 0.000594424 0.000145905 -0.000008885 3 6 0.006082153 0.001548381 -0.000070850 4 1 0.000576027 0.000144281 0.000014291 5 6 0.007169860 0.001863999 0.000314623 6 1 0.000758813 0.000133799 0.000015020 7 1 0.000375499 0.000156984 0.000069946 8 6 0.007179515 0.001878910 -0.000227583 9 1 0.000730338 0.000135267 -0.000009638 10 1 0.000392824 0.000159117 -0.000058476 11 6 -0.013844843 -0.003431270 0.000109477 12 6 -0.013143675 -0.003314382 -0.000263711 13 1 -0.000561520 -0.000208175 -0.000005779 14 1 -0.001058247 -0.000300008 -0.000023039 15 1 -0.001004895 -0.000284838 0.000003015 16 1 -0.000459643 -0.000190709 0.000004828 ------------------------------------------------------------------- Cartesian Forces: Max 0.013844843 RMS 0.003485029 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 2.55987 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.803197 0.786985 0.720246 2 1 0 0.743140 1.789242 1.181473 3 6 0 0.803798 0.787409 -0.727134 4 1 0 0.740031 1.789785 -1.187691 5 6 0 0.804917 -0.300888 -1.508632 6 1 0 0.731914 -0.228406 -2.601446 7 1 0 0.897493 -1.322140 -1.116175 8 6 0 0.799515 -0.302028 1.500765 9 1 0 0.727524 -0.230332 2.593682 10 1 0 0.886947 -1.323302 1.107124 11 6 0 -1.536548 -0.435829 -0.658543 12 6 0 -1.545927 -0.429603 0.672850 13 1 0 -1.445621 -1.358840 -1.246967 14 1 0 -1.669206 0.478161 -1.253397 15 1 0 -1.683861 0.490152 1.257459 16 1 0 -1.463769 -1.347003 1.271280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104924 0.000000 3 C 1.447379 2.156416 0.000000 4 H 2.156344 2.369167 1.104960 0.000000 5 C 2.480195 3.407216 1.339825 2.116158 0.000000 6 H 3.474152 4.287366 2.133095 2.464115 1.097645 7 H 2.798168 3.870880 2.147168 3.116727 1.097975 8 C 1.339841 2.116255 2.480005 3.406908 3.009402 9 H 2.133172 2.464397 3.474108 4.287168 4.103650 10 H 2.147091 3.116751 2.797591 3.870280 2.809669 11 C 2.978378 3.678801 2.641634 3.227408 2.494658 12 C 2.645887 3.228282 2.993707 3.689566 3.209657 13 H 3.678542 4.538548 3.152221 3.833331 2.500531 14 H 3.178586 3.669733 2.547221 2.743920 2.606405 15 H 2.561672 2.753860 3.196156 3.680089 3.804079 16 H 3.161752 3.835954 3.700167 4.554417 3.737540 6 7 8 9 10 6 H 0.000000 7 H 1.851945 0.000000 8 C 4.103429 2.810446 0.000000 9 H 5.195130 3.870913 1.097629 0.000000 10 H 3.869925 2.223324 1.097997 1.851986 0.000000 11 C 2.993962 2.630500 3.183976 3.968024 3.127062 12 C 3.993751 3.157140 2.490546 2.982932 2.627958 13 H 2.802525 2.347049 3.702367 4.554852 3.314194 14 H 2.842860 3.138130 3.780038 4.587623 3.918066 15 H 4.609061 3.947395 2.617996 2.849449 3.149645 16 H 4.590238 3.357994 2.503416 2.792394 2.356560 11 12 13 14 15 11 C 0.000000 12 C 1.331441 0.000000 13 H 1.098390 2.135237 0.000000 14 H 1.098557 2.132993 1.850569 0.000000 15 H 2.133122 1.098519 3.122128 2.510927 0.000000 16 H 2.135358 1.098404 2.518341 3.122086 1.850343 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9329133 3.6749880 2.3551132 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6070728059 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.912491220923E-01 A.U. after 10 cycles Convg = 0.4627D-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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.34D-01 Max=3.75D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.61D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.44D-03 Max=3.42D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.04D-04 Max=4.38D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.53D-05 Max=3.48D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.36D-06 Max=3.60D-05 LinEq1: Iter= 6 NonCon= 51 RMS=7.07D-07 Max=3.23D-06 LinEq1: Iter= 7 NonCon= 7 RMS=8.68D-08 Max=4.19D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.36D-08 Max=6.93D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.78D-09 Max=6.69D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 50.04 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 0.005634650 0.001492268 0.000117012 2 1 0.000585001 0.000138130 -0.000003277 3 6 0.005518151 0.001479136 -0.000056375 4 1 0.000568633 0.000136726 0.000007975 5 6 0.006444769 0.001696015 0.000309668 6 1 0.000745232 0.000122251 0.000012495 7 1 0.000285692 0.000140738 0.000069487 8 6 0.006477728 0.001715170 -0.000226024 9 1 0.000725474 0.000124379 -0.000006853 10 1 0.000301862 0.000143112 -0.000058525 11 6 -0.012488286 -0.003184245 0.000084964 12 6 -0.011894709 -0.003083918 -0.000229728 13 1 -0.000560122 -0.000198641 -0.000005764 14 1 -0.000959856 -0.000275304 -0.000018152 15 1 -0.000911710 -0.000262348 0.000000465 16 1 -0.000472509 -0.000183469 0.000002633 ------------------------------------------------------------------- Cartesian Forces: Max 0.012488286 RMS 0.003154983 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 2.70114 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.808494 0.788413 0.720360 2 1 0 0.749933 1.790826 1.181464 3 6 0 0.808987 0.788824 -0.727191 4 1 0 0.746642 1.791353 -1.187631 5 6 0 0.810935 -0.299282 -1.508323 6 1 0 0.740515 -0.227031 -2.601320 7 1 0 0.900384 -1.320576 -1.115357 8 6 0 0.805574 -0.300402 1.500537 9 1 0 0.735938 -0.228928 2.593620 10 1 0 0.890019 -1.321707 1.106433 11 6 0 -1.548245 -0.438848 -0.658463 12 6 0 -1.557086 -0.432531 0.672630 13 1 0 -1.452119 -1.361169 -1.247075 14 1 0 -1.679899 0.475045 -1.253574 15 1 0 -1.694022 0.487179 1.257442 16 1 0 -1.469314 -1.349180 1.271352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104934 0.000000 3 C 1.447552 2.156493 0.000000 4 H 2.156420 2.369098 1.104969 0.000000 5 C 2.479942 3.406938 1.339456 2.116065 0.000000 6 H 3.474091 4.287341 2.132840 2.464230 1.097644 7 H 2.797523 3.870252 2.146764 3.116562 1.097937 8 C 1.339478 2.116161 2.479758 3.406634 3.008865 9 H 2.132920 2.464505 3.474039 4.287133 4.103231 10 H 2.146696 3.116587 2.796978 3.869681 2.808657 11 C 2.993584 3.693021 2.658655 3.243505 2.511468 12 C 2.662508 3.244158 3.008240 3.703160 3.222085 13 H 3.688072 4.547737 3.163123 3.844019 2.513417 14 H 3.191663 3.683039 2.563219 2.761361 2.620826 15 H 2.577166 2.770953 3.208553 3.692708 3.813500 16 H 3.171955 3.846137 3.708894 4.562894 3.745452 6 7 8 9 10 6 H 0.000000 7 H 1.851887 0.000000 8 C 4.103029 2.809386 0.000000 9 H 5.194943 3.869787 1.097629 0.000000 10 H 3.868863 2.221815 1.097958 1.851926 0.000000 11 C 3.009649 2.642345 3.197017 3.979649 3.136787 12 C 4.004991 3.166178 2.507000 2.998269 2.639535 13 H 2.815651 2.356537 3.711035 4.562949 3.320568 14 H 2.857925 3.146621 3.789990 4.597037 3.924593 15 H 4.618129 3.953366 2.631988 2.864068 3.157870 16 H 4.597842 3.363431 2.515467 2.804727 2.365250 11 12 13 14 15 11 C 0.000000 12 C 1.331137 0.000000 13 H 1.098354 2.135101 0.000000 14 H 1.098495 2.132848 1.850300 0.000000 15 H 2.132948 1.098464 3.122101 2.511085 0.000000 16 H 2.135210 1.098370 2.518515 3.122082 1.850108 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9331120 3.6343353 2.3386230 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.4333242929 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.903559147526E-01 A.U. after 10 cycles Convg = 0.2912D-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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.34D-01 Max=3.74D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.58D-02 Max=2.93D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.40D-03 Max=3.42D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.95D-04 Max=4.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.41D-05 Max=3.41D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.26D-06 Max=3.55D-05 LinEq1: Iter= 6 NonCon= 51 RMS=6.88D-07 Max=2.76D-06 LinEq1: Iter= 7 NonCon= 6 RMS=8.35D-08 Max=3.95D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.30D-08 Max=6.79D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.72D-09 Max=6.38D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 49.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005131041 0.001421305 0.000100214 2 1 0.000570821 0.000130417 0.000000686 3 6 0.005028886 0.001409291 -0.000044809 4 1 0.000556431 0.000129213 0.000003358 5 6 0.005781937 0.001548032 0.000301968 6 1 0.000717815 0.000111591 0.000011398 7 1 0.000212008 0.000127401 0.000067890 8 6 0.005831473 0.001570148 -0.000222349 9 1 0.000705477 0.000114228 -0.000005626 10 1 0.000226676 0.000129901 -0.000057542 11 6 -0.011270294 -0.002957447 0.000065932 12 6 -0.010767058 -0.002871779 -0.000200891 13 1 -0.000550989 -0.000189968 -0.000005614 14 1 -0.000871015 -0.000253284 -0.000014200 15 1 -0.000827644 -0.000242229 -0.000001464 16 1 -0.000475565 -0.000176818 0.000001051 ------------------------------------------------------------------- Cartesian Forces: Max 0.011270294 RMS 0.002857997 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 2.84242 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813811 0.789905 0.720469 2 1 0 0.757192 1.792472 1.181498 3 6 0 0.814201 0.790304 -0.727243 4 1 0 0.753729 1.792984 -1.187616 5 6 0 0.816865 -0.297666 -1.507993 6 1 0 0.749545 -0.225648 -2.601200 7 1 0 0.902710 -1.319024 -1.114482 8 6 0 0.811566 -0.298762 1.500291 9 1 0 0.744850 -0.227510 2.593571 10 1 0 0.892524 -1.320120 1.105688 11 6 0 -1.559859 -0.441934 -0.658393 12 6 0 -1.568196 -0.435531 0.672419 13 1 0 -1.459106 -1.363609 -1.247182 14 1 0 -1.690569 0.471887 -1.253725 15 1 0 -1.704165 0.484155 1.257404 16 1 0 -1.475397 -1.351474 1.271403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104941 0.000000 3 C 1.447712 2.156591 0.000000 4 H 2.156516 2.369117 1.104974 0.000000 5 C 2.479690 3.406699 1.339125 2.115997 0.000000 6 H 3.474041 4.287385 2.132617 2.464368 1.097643 7 H 2.796879 3.869639 2.146404 3.116430 1.097903 8 C 1.339150 2.116092 2.479512 3.406404 3.008289 9 H 2.132698 2.464635 3.473983 4.287172 4.102795 10 H 2.146345 3.116455 2.796366 3.869098 2.807573 11 C 3.008820 3.707627 2.675689 3.260003 2.528132 12 C 2.679172 3.260459 3.022836 3.717168 3.234458 13 H 3.698030 4.557555 3.174523 3.855419 2.526717 14 H 3.204761 3.696727 2.579233 2.779254 2.635164 15 H 2.592680 2.788501 3.220981 3.705725 3.822860 16 H 3.182689 3.857063 3.718072 4.572023 3.753668 6 7 8 9 10 6 H 0.000000 7 H 1.851826 0.000000 8 C 4.102611 2.808252 0.000000 9 H 5.194773 3.868589 1.097628 0.000000 10 H 3.867729 2.220194 1.097925 1.851864 0.000000 11 C 3.025661 2.653591 3.209996 3.991608 3.146010 12 C 4.016535 3.174736 2.523360 3.014014 2.650540 13 H 2.829568 2.365960 3.720008 4.571600 3.326868 14 H 2.873395 3.154654 3.799892 4.606746 3.930711 15 H 4.627455 3.958926 2.645913 2.879146 3.165631 16 H 4.605964 3.368812 2.528002 2.817964 2.373920 11 12 13 14 15 11 C 0.000000 12 C 1.330854 0.000000 13 H 1.098320 2.134970 0.000000 14 H 1.098442 2.132701 1.850044 0.000000 15 H 2.132779 1.098416 3.122057 2.511196 0.000000 16 H 2.135067 1.098338 2.518667 3.122054 1.849883 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9334986 3.5941947 2.3222172 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2601985983 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.895435991712E-01 A.U. after 10 cycles Convg = 0.2624D-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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.33D-01 Max=3.74D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.55D-02 Max=2.92D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.36D-03 Max=3.43D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.85D-04 Max=4.17D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.29D-05 Max=3.35D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.16D-06 Max=3.50D-05 LinEq1: Iter= 6 NonCon= 51 RMS=6.71D-07 Max=2.82D-06 LinEq1: Iter= 7 NonCon= 6 RMS=8.03D-08 Max=4.19D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.24D-08 Max=6.63D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.66D-09 Max=6.31D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 49.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004694872 0.001350777 0.000085864 2 1 0.000552903 0.000122818 0.000003259 3 6 0.004606062 0.001339777 -0.000035516 4 1 0.000540375 0.000121791 0.000000192 5 6 0.005178187 0.001418068 0.000290971 6 1 0.000679722 0.000101933 0.000011256 7 1 0.000152598 0.000116488 0.000065104 8 6 0.005238964 0.001442108 -0.000215835 9 1 0.000673425 0.000104936 -0.000005502 10 1 0.000165666 0.000119039 -0.000055426 11 6 -0.010180515 -0.002750052 0.000051143 12 6 -0.009752995 -0.002677174 -0.000176184 13 1 -0.000535831 -0.000181937 -0.000005251 14 1 -0.000790821 -0.000233722 -0.000011152 15 1 -0.000751818 -0.000224293 -0.000002742 16 1 -0.000470794 -0.000170557 -0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.010180515 RMS 0.002591704 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 2.98369 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819169 0.791462 0.720571 2 1 0 0.764892 1.794178 1.181566 3 6 0 0.819460 0.791848 -0.727289 4 1 0 0.761263 1.794675 -1.187637 5 6 0 0.822695 -0.296036 -1.507645 6 1 0 0.758866 -0.224257 -2.601076 7 1 0 0.904515 -1.317472 -1.113563 8 6 0 0.817472 -0.297103 1.500031 9 1 0 0.754116 -0.226074 2.593524 10 1 0 0.894504 -1.318530 1.104903 11 6 0 -1.571390 -0.445090 -0.658333 12 6 0 -1.579257 -0.438606 0.672215 13 1 0 -1.466534 -1.366166 -1.247285 14 1 0 -1.701212 0.468680 -1.253855 15 1 0 -1.714290 0.481074 1.257350 16 1 0 -1.481969 -1.353894 1.271434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104944 0.000000 3 C 1.447860 2.156703 0.000000 4 H 2.156629 2.369206 1.104975 0.000000 5 C 2.479438 3.406492 1.338827 2.115952 0.000000 6 H 3.473998 4.287481 2.132421 2.464529 1.097642 7 H 2.796236 3.869041 2.146083 3.116323 1.097874 8 C 1.338855 2.116043 2.479268 3.406208 3.007681 9 H 2.132502 2.464785 3.473937 4.287267 4.102339 10 H 2.146031 3.116348 2.795756 3.868532 2.806431 11 C 3.024105 3.722601 2.692756 3.276885 2.544639 12 C 2.695896 3.277163 3.037511 3.731571 3.246766 13 H 3.708403 4.567970 3.186406 3.867499 2.540381 14 H 3.217898 3.710780 2.595283 2.797575 2.649397 15 H 2.608234 2.806479 3.233459 3.719122 3.832152 16 H 3.193938 3.868697 3.727690 4.581769 3.762156 6 7 8 9 10 6 H 0.000000 7 H 1.851764 0.000000 8 C 4.102173 2.807063 0.000000 9 H 5.194603 3.867333 1.097628 0.000000 10 H 3.866537 2.218489 1.097895 1.851799 0.000000 11 C 3.041892 2.664280 3.222902 4.003814 3.154763 12 C 4.028300 3.182850 2.539609 3.030054 2.661010 13 H 2.844136 2.375316 3.729252 4.580710 3.333100 14 H 2.889143 3.162251 3.809735 4.616671 3.936445 15 H 4.636965 3.964106 2.659750 2.894555 3.172951 16 H 4.614516 3.374143 2.540963 2.831956 2.382563 11 12 13 14 15 11 C 0.000000 12 C 1.330587 0.000000 13 H 1.098289 2.134842 0.000000 14 H 1.098397 2.132554 1.849805 0.000000 15 H 2.132614 1.098375 3.121998 2.511270 0.000000 16 H 2.134929 1.098308 2.518796 3.122007 1.849670 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9340576 3.5545933 2.3058971 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.0878148151 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.888041034316E-01 A.U. after 10 cycles Convg = 0.2895D-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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.33D-01 Max=3.73D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.53D-02 Max=2.92D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.32D-03 Max=3.43D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.77D-04 Max=4.07D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.18D-05 Max=3.30D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.07D-06 Max=3.45D-05 LinEq1: Iter= 6 NonCon= 51 RMS=6.55D-07 Max=2.82D-06 LinEq1: Iter= 7 NonCon= 5 RMS=7.74D-08 Max=4.29D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.19D-08 Max=6.45D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.37D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 49.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004318449 0.001281441 0.000073550 2 1 0.000532265 0.000115391 0.000004719 3 6 0.004241632 0.001271347 -0.000027996 4 1 0.000521445 0.000114517 -0.000001794 5 6 0.004629965 0.001304253 0.000276549 6 1 0.000634009 0.000093376 0.000011620 7 1 0.000105586 0.000107552 0.000061207 8 6 0.004697809 0.001329387 -0.000206197 9 1 0.000632416 0.000096623 -0.000006023 10 1 0.000117119 0.000110105 -0.000052215 11 6 -0.009208034 -0.002561073 0.000039622 12 6 -0.008843906 -0.002499209 -0.000154825 13 1 -0.000516347 -0.000174404 -0.000004685 14 1 -0.000718641 -0.000216389 -0.000008890 15 1 -0.000683613 -0.000208345 -0.000003439 16 1 -0.000460153 -0.000164571 -0.000001204 ------------------------------------------------------------------- Cartesian Forces: Max 0.009208034 RMS 0.002353625 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 3.12496 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.824591 0.793080 0.720668 2 1 0 0.773002 1.795942 1.181658 3 6 0 0.824788 0.793453 -0.727329 4 1 0 0.769217 1.796424 -1.187686 5 6 0 0.828409 -0.294386 -1.507285 6 1 0 0.768338 -0.222853 -2.600944 7 1 0 0.905851 -1.315910 -1.112617 8 6 0 0.823278 -0.295420 1.499760 9 1 0 0.763592 -0.224619 2.593474 10 1 0 0.896008 -1.316926 1.104093 11 6 0 -1.582841 -0.448317 -0.658282 12 6 0 -1.590268 -0.441758 0.672018 13 1 0 -1.474357 -1.368846 -1.247379 14 1 0 -1.711827 0.465417 -1.253969 15 1 0 -1.724394 0.477929 1.257284 16 1 0 -1.488980 -1.356443 1.271444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104945 0.000000 3 C 1.447998 2.156825 0.000000 4 H 2.156753 2.369347 1.104974 0.000000 5 C 2.479188 3.406311 1.338559 2.115924 0.000000 6 H 3.473960 4.287613 2.132252 2.464707 1.097641 7 H 2.795600 3.868458 2.145794 3.116237 1.097848 8 C 1.338588 2.116013 2.479027 3.406039 3.007049 9 H 2.132331 2.464950 3.473896 4.287403 4.101865 10 H 2.145749 3.116262 2.795153 3.867981 2.805254 11 C 3.039458 3.737924 2.709879 3.294133 2.560982 12 C 2.712700 3.294249 3.052281 3.746349 3.259000 13 H 3.719180 4.578943 3.198759 3.880222 2.554358 14 H 3.231094 3.725177 2.611393 2.816301 2.663506 15 H 2.623852 2.824864 3.246009 3.732881 3.841369 16 H 3.205685 3.880999 3.737736 4.592096 3.770887 6 7 8 9 10 6 H 0.000000 7 H 1.851702 0.000000 8 C 4.101714 2.805839 0.000000 9 H 5.194421 3.866040 1.097628 0.000000 10 H 3.865306 2.216732 1.097869 1.851736 0.000000 11 C 3.058237 2.674458 3.235727 4.016180 3.163090 12 C 4.040201 3.190560 2.555734 3.046276 2.670988 13 H 2.859216 2.384608 3.738736 4.590188 3.339274 14 H 2.905042 3.169439 3.819509 4.626734 3.941828 15 H 4.646583 3.968939 2.673480 2.910163 3.179855 16 H 4.623407 3.379438 2.554297 2.846554 2.391179 11 12 13 14 15 11 C 0.000000 12 C 1.330337 0.000000 13 H 1.098261 2.134716 0.000000 14 H 1.098359 2.132410 1.849582 0.000000 15 H 2.132455 1.098340 3.121928 2.511316 0.000000 16 H 2.134793 1.098280 2.518896 3.121946 1.849471 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9347785 3.5155452 2.2896609 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9162538901 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.881300432899E-01 A.U. after 10 cycles Convg = 0.2789D-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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.32D-01 Max=3.73D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.50D-02 Max=2.91D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.28D-03 Max=3.43D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.69D-04 Max=3.98D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.08D-05 Max=3.25D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.98D-06 Max=3.40D-05 LinEq1: Iter= 6 NonCon= 51 RMS=6.40D-07 Max=2.79D-06 LinEq1: Iter= 7 NonCon= 5 RMS=7.46D-08 Max=4.28D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.13D-08 Max=6.23D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.55D-09 Max=6.43D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 49.63 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 0.003994186 0.001213892 0.000062948 2 1 0.000509892 0.000108199 0.000005327 3 6 0.003927878 0.001204594 -0.000021869 4 1 0.000500605 0.000107455 -0.000002860 5 6 0.004133649 0.001204851 0.000258890 6 1 0.000583499 0.000085978 0.000012113 7 1 0.000069061 0.000100188 0.000056379 8 6 0.004205344 0.001230430 -0.000193481 9 1 0.000585396 0.000089359 -0.000006786 10 1 0.000079222 0.000102712 -0.000048069 11 6 -0.008341991 -0.002389418 0.000030622 12 6 -0.008030935 -0.002336948 -0.000136225 13 1 -0.000494028 -0.000167277 -0.000003974 14 1 -0.000653928 -0.000201050 -0.000007262 15 1 -0.000622488 -0.000194179 -0.000003680 16 1 -0.000445363 -0.000158787 -0.000002073 ------------------------------------------------------------------- Cartesian Forces: Max 0.008341991 RMS 0.002141292 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 3.26623 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830099 0.794758 0.720760 2 1 0 0.781495 1.797760 1.181766 3 6 0 0.830208 0.795118 -0.727365 4 1 0 0.777564 1.798229 -1.187755 5 6 0 0.833992 -0.292712 -1.506918 6 1 0 0.777828 -0.221430 -2.600800 7 1 0 0.906771 -1.314328 -1.111663 8 6 0 0.828966 -0.293709 1.499483 9 1 0 0.773137 -0.223138 2.593416 10 1 0 0.897091 -1.315298 1.103276 11 6 0 -1.594216 -0.451620 -0.658237 12 6 0 -1.601230 -0.444991 0.671828 13 1 0 -1.482532 -1.371652 -1.247464 14 1 0 -1.722414 0.462090 -1.254072 15 1 0 -1.734478 0.474713 1.257212 16 1 0 -1.496383 -1.359127 1.271433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104944 0.000000 3 C 1.448125 2.156952 0.000000 4 H 2.156882 2.369524 1.104971 0.000000 5 C 2.478942 3.406149 1.338317 2.115912 0.000000 6 H 3.473921 4.287767 2.132105 2.464897 1.097640 7 H 2.794977 3.867893 2.145533 3.116166 1.097826 8 C 1.338347 2.115996 2.478790 3.405891 3.006406 9 H 2.132182 2.465127 3.473858 4.287563 4.101376 10 H 2.145494 3.116192 2.794563 3.867449 2.804065 11 C 3.054897 3.753575 2.727080 3.311729 2.577151 12 C 2.729604 3.311699 3.067166 3.761482 3.271152 13 H 3.730349 4.590441 3.211568 3.893552 2.568602 14 H 3.244372 3.739903 2.627586 2.835410 2.677474 15 H 2.639558 2.843636 3.258654 3.746988 3.850507 16 H 3.217916 3.893931 3.748199 4.602970 3.779831 6 7 8 9 10 6 H 0.000000 7 H 1.851643 0.000000 8 C 4.101239 2.804604 0.000000 9 H 5.194218 3.864734 1.097627 0.000000 10 H 3.864059 2.214961 1.097846 1.851673 0.000000 11 C 3.074595 2.684175 3.248462 4.028624 3.171038 12 C 4.052160 3.197915 2.571722 3.062570 2.680521 13 H 2.874676 2.393846 3.748427 4.599944 3.345409 14 H 2.920974 3.176248 3.829208 4.636860 3.946898 15 H 4.656239 3.973467 2.687083 2.925845 3.186377 16 H 4.632557 3.384716 2.567950 2.861613 2.399774 11 12 13 14 15 11 C 0.000000 12 C 1.330101 0.000000 13 H 1.098235 2.134590 0.000000 14 H 1.098326 2.132270 1.849378 0.000000 15 H 2.132303 1.098311 3.121850 2.511345 0.000000 16 H 2.134659 1.098254 2.518966 3.121874 1.849287 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9356524 3.4770576 2.2735050 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.7455674924 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.875146665135E-01 A.U. after 10 cycles Convg = 0.3043D-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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.32D-01 Max=3.72D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.48D-02 Max=2.91D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.25D-03 Max=3.43D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.61D-04 Max=3.89D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.98D-05 Max=3.20D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.90D-06 Max=3.36D-05 LinEq1: Iter= 6 NonCon= 51 RMS=6.26D-07 Max=2.75D-06 LinEq1: Iter= 7 NonCon= 5 RMS=7.20D-08 Max=4.21D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.08D-08 Max=5.98D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.49D-09 Max=6.50D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 49.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003714786 0.001148585 0.000053815 2 1 0.000486692 0.000101304 0.000005310 3 6 0.003657526 0.001139987 -0.000016870 4 1 0.000478764 0.000100667 -0.000003239 5 6 0.003685725 0.001118259 0.000238417 6 1 0.000530705 0.000079737 0.000012453 7 1 0.000041122 0.000094053 0.000050864 8 6 0.003758836 0.001143782 -0.000177988 9 1 0.000535049 0.000083165 -0.000007474 10 1 0.000050114 0.000096526 -0.000043216 11 6 -0.007571980 -0.002233934 0.000023578 12 6 -0.007305370 -0.002189405 -0.000119943 13 1 -0.000470092 -0.000160493 -0.000003197 14 1 -0.000596129 -0.000187474 -0.000006114 15 1 -0.000567909 -0.000181594 -0.000003599 16 1 -0.000427841 -0.000153164 -0.000002799 ------------------------------------------------------------------- Cartesian Forces: Max 0.007571980 RMS 0.001952328 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 3.40751 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.835715 0.796493 0.720845 2 1 0 0.790347 1.799629 1.181882 3 6 0 0.835741 0.796840 -0.727396 4 1 0 0.786279 1.800085 -1.187835 5 6 0 0.839432 -0.291007 -1.506552 6 1 0 0.787216 -0.219978 -2.600644 7 1 0 0.907324 -1.312717 -1.110723 8 6 0 0.834520 -0.291965 1.499208 9 1 0 0.782621 -0.221623 2.593348 10 1 0 0.897803 -1.313639 1.102473 11 6 0 -1.605516 -0.455000 -0.658199 12 6 0 -1.612143 -0.448307 0.671645 13 1 0 -1.491018 -1.374589 -1.247536 14 1 0 -1.732974 0.458693 -1.254167 15 1 0 -1.744547 0.471420 1.257139 16 1 0 -1.504134 -1.361947 1.271402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104941 0.000000 3 C 1.448242 2.157079 0.000000 4 H 2.157012 2.369721 1.104967 0.000000 5 C 2.478703 3.406002 1.338099 2.115910 0.000000 6 H 3.473882 4.287928 2.131978 2.465094 1.097638 7 H 2.794375 3.867353 2.145295 3.116109 1.097807 8 C 1.338129 2.115989 2.478561 3.405760 3.005764 9 H 2.132052 2.465310 3.473821 4.287734 4.100881 10 H 2.145263 3.116134 2.793993 3.866941 2.802891 11 C 3.070441 3.769537 2.744381 3.329656 2.593139 12 C 2.746627 3.329492 3.082182 3.776952 3.283216 13 H 3.741899 4.602429 3.224819 3.907455 2.583067 14 H 3.257752 3.754943 2.643885 2.854886 2.691286 15 H 2.655378 2.862776 3.271416 3.761426 3.859563 16 H 3.230615 3.907457 3.759065 4.614357 3.788963 6 7 8 9 10 6 H 0.000000 7 H 1.851586 0.000000 8 C 4.100757 2.803386 0.000000 9 H 5.193995 3.863441 1.097626 0.000000 10 H 3.862824 2.213217 1.097826 1.851614 0.000000 11 C 3.090873 2.693478 3.261098 4.041067 3.178653 12 C 4.064104 3.204958 2.587559 3.078835 2.689655 13 H 2.890395 2.403038 3.758298 4.609897 3.351525 14 H 2.936827 3.182710 3.838826 4.646980 3.951696 15 H 4.665870 3.977729 2.700544 2.941486 3.192549 16 H 4.641888 3.389996 2.581872 2.877001 2.408355 11 12 13 14 15 11 C 0.000000 12 C 1.329878 0.000000 13 H 1.098213 2.134462 0.000000 14 H 1.098298 2.132136 1.849191 0.000000 15 H 2.132159 1.098285 3.121765 2.511365 0.000000 16 H 2.134523 1.098231 2.519003 3.121794 1.849118 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9366703 3.4391351 2.2574253 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5757903012 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.869517997372E-01 A.U. after 10 cycles Convg = 0.2469D-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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.31D-01 Max=3.71D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.46D-02 Max=2.90D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.22D-03 Max=3.42D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.54D-04 Max=3.81D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.89D-05 Max=3.15D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.82D-06 Max=3.32D-05 LinEq1: Iter= 6 NonCon= 51 RMS=6.13D-07 Max=2.70D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.96D-08 Max=4.13D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.03D-08 Max=5.71D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.43D-09 Max=6.54D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 49.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003473423 0.001085882 0.000045959 2 1 0.000463471 0.000094753 0.000004861 3 6 0.003423883 0.001077892 -0.000012801 4 1 0.000456734 0.000094205 -0.000003129 5 6 0.003282832 0.001042986 0.000215723 6 1 0.000477772 0.000074598 0.000012465 7 1 0.000019963 0.000088867 0.000044930 8 6 0.003355557 0.001068079 -0.000160208 9 1 0.000483713 0.000078001 -0.000007878 10 1 0.000027992 0.000091274 -0.000037917 11 6 -0.006888252 -0.002093429 0.000018059 12 6 -0.006658899 -0.002055567 -0.000105645 13 1 -0.000445478 -0.000154013 -0.000002423 14 1 -0.000544679 -0.000175448 -0.000005306 15 1 -0.000519335 -0.000170397 -0.000003316 16 1 -0.000408697 -0.000147683 -0.000003378 ------------------------------------------------------------------- Cartesian Forces: Max 0.006888252 RMS 0.001784483 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 3.54878 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841458 0.798280 0.720925 2 1 0 0.799535 1.801546 1.182000 3 6 0 0.841405 0.798614 -0.727423 4 1 0 0.795341 1.801990 -1.187919 5 6 0 0.844715 -0.289267 -1.506194 6 1 0 0.796395 -0.218487 -2.600480 7 1 0 0.907555 -1.311069 -1.109815 8 6 0 0.839926 -0.290183 1.498940 9 1 0 0.791931 -0.220064 2.593272 10 1 0 0.898188 -1.311942 1.101703 11 6 0 -1.616743 -0.458460 -0.658166 12 6 0 -1.623006 -0.451707 0.671469 13 1 0 -1.499775 -1.377657 -1.247593 14 1 0 -1.743511 0.455219 -1.254258 15 1 0 -1.754601 0.468044 1.257066 16 1 0 -1.512194 -1.364905 1.271351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104938 0.000000 3 C 1.448349 2.157202 0.000000 4 H 2.157139 2.369923 1.104962 0.000000 5 C 2.478473 3.405867 1.337902 2.115915 0.000000 6 H 3.473842 4.288088 2.131868 2.465290 1.097637 7 H 2.793803 3.866841 2.145079 3.116060 1.097790 8 C 1.337932 2.115990 2.478341 3.405641 3.005138 9 H 2.131938 2.465492 3.473783 4.287904 4.100390 10 H 2.145052 3.116085 2.793452 3.866461 2.801758 11 C 3.086105 3.785794 2.761797 3.347899 2.608937 12 C 2.763783 3.347611 3.097341 3.792741 3.295186 13 H 3.753817 4.614876 3.238496 3.921897 2.597710 14 H 3.271255 3.770283 2.660313 2.874712 2.704930 15 H 2.671334 2.882269 3.284314 3.776185 3.868536 16 H 3.243765 3.921541 3.770323 4.626224 3.798259 6 7 8 9 10 6 H 0.000000 7 H 1.851533 0.000000 8 C 4.100278 2.802211 0.000000 9 H 5.193754 3.862191 1.097626 0.000000 10 H 3.861627 2.211538 1.097808 1.851558 0.000000 11 C 3.106993 2.702408 3.273629 4.053442 3.185977 12 C 4.075972 3.211731 2.603235 3.094981 2.698431 13 H 2.906264 2.412189 3.768321 4.619977 3.357639 14 H 2.952510 3.188854 3.848360 4.657034 3.956259 15 H 4.675421 3.981764 2.713850 2.956985 3.198402 16 H 4.651336 3.395296 2.596014 2.892598 2.416925 11 12 13 14 15 11 C 0.000000 12 C 1.329667 0.000000 13 H 1.098193 2.134331 0.000000 14 H 1.098274 2.132009 1.849022 0.000000 15 H 2.132024 1.098263 3.121677 2.511382 0.000000 16 H 2.134387 1.098211 2.519007 3.121708 1.848963 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9378222 3.4017821 2.2414181 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.4069524549 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.864358029596E-01 A.U. after 10 cycles Convg = 0.2283D-08 -V/T = 1.0016 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.31D-01 Max=3.71D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.43D-02 Max=2.89D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.19D-03 Max=3.42D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.47D-04 Max=3.74D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.81D-05 Max=3.11D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.75D-06 Max=3.28D-05 LinEq1: Iter= 6 NonCon= 51 RMS=6.02D-07 Max=2.65D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.73D-08 Max=4.05D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.83D-09 Max=5.41D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.39 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 0.003263911 0.001026057 0.000039243 2 1 0.000440893 0.000088580 0.000004134 3 6 0.003220939 0.001018604 -0.000009536 4 1 0.000435197 0.000088104 -0.000002689 5 6 0.002921761 0.000977647 0.000191527 6 1 0.000426449 0.000070459 0.000012077 7 1 0.000003950 0.000084419 0.000038834 8 6 0.002992808 0.001002037 -0.000140773 9 1 0.000433326 0.000073782 -0.000007896 10 1 0.000011199 0.000086747 -0.000032424 11 6 -0.006281807 -0.001966695 0.000013741 12 6 -0.006083723 -0.001934394 -0.000093072 13 1 -0.000420892 -0.000147817 -0.000001703 14 1 -0.000499009 -0.000164774 -0.000004730 15 1 -0.000476221 -0.000160417 -0.000002926 16 1 -0.000388782 -0.000142339 -0.000003807 ------------------------------------------------------------------- Cartesian Forces: Max 0.006281807 RMS 0.001635651 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 3.69005 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847342 0.800118 0.721000 2 1 0 0.809044 1.803507 1.182113 3 6 0 0.847215 0.800438 -0.727446 4 1 0 0.804735 1.803940 -1.188001 5 6 0 0.849829 -0.287488 -1.505851 6 1 0 0.805277 -0.216946 -2.600311 7 1 0 0.907497 -1.309380 -1.108959 8 6 0 0.845169 -0.288360 1.498687 9 1 0 0.800970 -0.218451 2.593192 10 1 0 0.898283 -1.310200 1.100982 11 6 0 -1.627898 -0.462002 -0.658137 12 6 0 -1.633818 -0.455193 0.671300 13 1 0 -1.508766 -1.380854 -1.247637 14 1 0 -1.754028 0.451663 -1.254348 15 1 0 -1.764645 0.464580 1.256998 16 1 0 -1.520521 -1.367999 1.271282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104936 0.000000 3 C 1.448446 2.157317 0.000000 4 H 2.157257 2.370117 1.104958 0.000000 5 C 2.478257 3.405741 1.337724 2.115924 0.000000 6 H 3.473801 4.288236 2.131772 2.465481 1.097635 7 H 2.793268 3.866364 2.144882 3.116018 1.097776 8 C 1.337754 2.115994 2.478135 3.405532 3.004542 9 H 2.131838 2.465669 3.473745 4.288065 4.099915 10 H 2.144859 3.116042 2.792946 3.866014 2.800690 11 C 3.101900 3.802333 2.779342 3.366445 2.624539 12 C 2.781085 3.366041 3.112655 3.808834 3.307055 13 H 3.766088 4.627752 3.252581 3.936846 2.612488 14 H 3.284896 3.785916 2.676888 2.894878 2.718394 15 H 2.687445 2.902104 3.297367 3.791255 3.877423 16 H 3.257348 3.936150 3.781957 4.638543 3.807693 6 7 8 9 10 6 H 0.000000 7 H 1.851483 0.000000 8 C 4.099814 2.801105 0.000000 9 H 5.193505 3.861009 1.097625 0.000000 10 H 3.860496 2.209961 1.097792 1.851506 0.000000 11 C 3.122889 2.711000 3.286047 4.065693 3.193045 12 C 4.087711 3.218267 2.618737 3.110934 2.706881 13 H 2.922192 2.421295 3.778472 4.630122 3.363762 14 H 2.967944 3.194702 3.857805 4.666972 3.960618 15 H 4.684848 3.985603 2.726988 2.972260 3.203962 16 H 4.660846 3.400626 2.610330 2.908303 2.425481 11 12 13 14 15 11 C 0.000000 12 C 1.329468 0.000000 13 H 1.098177 2.134199 0.000000 14 H 1.098253 2.131891 1.848870 0.000000 15 H 2.131899 1.098244 3.121586 2.511401 0.000000 16 H 2.134249 1.098194 2.518979 3.121618 1.848823 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9390979 3.3650047 2.2254812 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2390894427 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.859615330599E-01 A.U. after 10 cycles Convg = 0.2132D-08 -V/T = 1.0016 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.31D-01 Max=3.71D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.41D-02 Max=2.89D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.16D-03 Max=3.42D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.41D-04 Max=3.67D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.73D-05 Max=3.07D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.69D-06 Max=3.25D-05 LinEq1: Iter= 6 NonCon= 51 RMS=5.91D-07 Max=2.60D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.52D-08 Max=3.98D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.38D-09 Max=5.09D-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 0.003080816 0.000969326 0.000033538 2 1 0.000419467 0.000082799 0.000003249 3 6 0.003043451 0.000962354 -0.000006966 4 1 0.000414680 0.000082384 -0.000002046 5 6 0.002599418 0.000920952 0.000166613 6 1 0.000378070 0.000067188 0.000011299 7 1 -0.000008315 0.000080553 0.000032803 8 6 0.002667901 0.000944444 -0.000120401 9 1 0.000385395 0.000070391 -0.000007518 10 1 -0.000001693 0.000082794 -0.000026963 11 6 -0.005744410 -0.001852525 0.000010370 12 6 -0.005572612 -0.001824840 -0.000082015 13 1 -0.000396845 -0.000141895 -0.000001068 14 1 -0.000458558 -0.000155283 -0.000004305 15 1 -0.000438038 -0.000151500 -0.000002497 16 1 -0.000368728 -0.000137142 -0.000004092 ------------------------------------------------------------------- Cartesian Forces: Max 0.005744410 RMS 0.001503873 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 3.83132 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853380 0.802000 0.721069 2 1 0 0.818862 1.805509 1.182215 3 6 0 0.853181 0.802307 -0.727464 4 1 0 0.814447 1.805930 -1.188076 5 6 0 0.854764 -0.285665 -1.505531 6 1 0 0.813797 -0.215344 -2.600144 7 1 0 0.907174 -1.307644 -1.108170 8 6 0 0.850240 -0.286490 1.498456 9 1 0 0.809667 -0.216774 2.593113 10 1 0 0.898113 -1.308410 1.100327 11 6 0 -1.638980 -0.465626 -0.658112 12 6 0 -1.644576 -0.458765 0.671138 13 1 0 -1.517955 -1.384180 -1.247666 14 1 0 -1.764526 0.448024 -1.254437 15 1 0 -1.774682 0.461028 1.256934 16 1 0 -1.529078 -1.371226 1.271198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104933 0.000000 3 C 1.448533 2.157421 0.000000 4 H 2.157365 2.370295 1.104954 0.000000 5 C 2.478057 3.405624 1.337563 2.115934 0.000000 6 H 3.473760 4.288369 2.131688 2.465662 1.097634 7 H 2.792777 3.865926 2.144701 3.115979 1.097763 8 C 1.337592 2.116000 2.477945 3.405431 3.003991 9 H 2.131750 2.465836 3.473708 4.288209 4.099471 10 H 2.144684 3.116003 2.792484 3.865605 2.799711 11 C 3.117831 3.819142 2.797022 3.385282 2.639936 12 C 2.798536 3.384769 3.128128 3.825221 3.318817 13 H 3.778694 4.641029 3.267051 3.952272 2.627360 14 H 3.298689 3.801833 2.693623 2.915376 2.731671 15 H 2.703724 2.922274 3.310585 3.806629 3.886226 16 H 3.271338 3.951251 3.793949 4.651285 3.817245 6 7 8 9 10 6 H 0.000000 7 H 1.851439 0.000000 8 C 4.099379 2.800088 0.000000 9 H 5.193258 3.859922 1.097624 0.000000 10 H 3.859454 2.208516 1.097779 1.851459 0.000000 11 C 3.138509 2.719273 3.298346 4.077776 3.199880 12 C 4.099285 3.224587 2.634054 3.126636 2.715026 13 H 2.938101 2.430343 3.788727 4.640284 3.369896 14 H 2.983074 3.200272 3.867160 4.676758 3.964797 15 H 4.694119 3.989269 2.739950 2.987247 3.209247 16 H 4.670376 3.405988 2.624776 2.924029 2.434009 11 12 13 14 15 11 C 0.000000 12 C 1.329279 0.000000 13 H 1.098163 2.134065 0.000000 14 H 1.098236 2.131781 1.848733 0.000000 15 H 2.131785 1.098228 3.121494 2.511426 0.000000 16 H 2.134110 1.098179 2.518921 3.121528 1.848696 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9404869 3.3288110 2.2096150 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.0722489252 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.855243182137E-01 A.U. after 10 cycles Convg = 0.1985D-08 -V/T = 1.0016 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.30D-01 Max=3.70D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.39D-02 Max=2.89D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.13D-03 Max=3.41D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.35D-04 Max=3.60D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.66D-05 Max=3.03D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.63D-06 Max=3.21D-05 LinEq1: Iter= 6 NonCon= 51 RMS=5.81D-07 Max=2.56D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.33D-08 Max=3.92D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.95D-09 Max=4.76D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.27 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 0.002919515 0.000915844 0.000028741 2 1 0.000399537 0.000077403 0.000002294 3 6 0.002886972 0.000909314 -0.000005011 4 1 0.000395546 0.000077039 -0.000001296 5 6 0.002312787 0.000871706 0.000141772 6 1 0.000333562 0.000064635 0.000010206 7 1 -0.000017961 0.000077171 0.000027017 8 6 0.002378141 0.000894169 -0.000099836 9 1 0.000340984 0.000067690 -0.000006803 10 1 -0.000011845 0.000079318 -0.000021712 11 6 -0.005268570 -0.001749737 0.000007751 12 6 -0.005118908 -0.001725861 -0.000072295 13 1 -0.000373692 -0.000136245 -0.000000529 14 1 -0.000422793 -0.000146823 -0.000003977 15 1 -0.000404282 -0.000143516 -0.000002074 16 1 -0.000348993 -0.000132106 -0.000004249 ------------------------------------------------------------------- Cartesian Forces: Max 0.005268570 RMS 0.001387334 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 3.97259 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.859576 0.803923 0.721133 2 1 0 0.828981 1.807547 1.182303 3 6 0 0.859311 0.804217 -0.727479 4 1 0 0.824472 1.807958 -1.188139 5 6 0 0.859512 -0.283795 -1.505240 6 1 0 0.821912 -0.213671 -2.599986 7 1 0 0.906601 -1.305858 -1.107460 8 6 0 0.855127 -0.284573 1.498252 9 1 0 0.817973 -0.215023 2.593040 10 1 0 0.897692 -1.306568 1.099749 11 6 0 -1.649985 -0.469333 -0.658091 12 6 0 -1.655276 -0.462423 0.670983 13 1 0 -1.527306 -1.387629 -1.247681 14 1 0 -1.775008 0.444298 -1.254527 15 1 0 -1.784713 0.457385 1.256878 16 1 0 -1.537827 -1.374582 1.271099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104932 0.000000 3 C 1.448612 2.157513 0.000000 4 H 2.157460 2.370446 1.104951 0.000000 5 C 2.477876 3.405515 1.337416 2.115942 0.000000 6 H 3.473722 4.288482 2.131613 2.465826 1.097633 7 H 2.792336 3.865531 2.144537 3.115943 1.097751 8 C 1.337445 2.116004 2.477773 3.405337 3.003496 9 H 2.131671 2.465987 3.473674 4.288334 4.099068 10 H 2.144523 3.115967 2.792069 3.865238 2.798838 11 C 3.133901 3.836210 2.814838 3.404400 2.655120 12 C 2.816137 3.403784 3.143759 3.841889 3.330468 13 H 3.791614 4.654681 3.281880 3.968145 2.642288 14 H 3.312641 3.818029 2.710527 2.936200 2.744753 15 H 2.720180 2.942771 3.323978 3.822303 3.894942 16 H 3.285710 3.966814 3.806278 4.664426 3.826893 6 7 8 9 10 6 H 0.000000 7 H 1.851399 0.000000 8 C 4.098986 2.799180 0.000000 9 H 5.193028 3.858948 1.097624 0.000000 10 H 3.858524 2.207227 1.097766 1.851417 0.000000 11 C 3.153823 2.727240 3.310519 4.089663 3.206497 12 C 4.110666 3.230705 2.649175 3.142049 2.722879 13 H 2.953934 2.439313 3.799061 4.650428 3.376035 14 H 2.997862 3.205573 3.876422 4.686366 3.968812 15 H 4.703212 3.992780 2.752729 3.001906 3.214268 16 H 4.679891 3.411377 2.639308 2.939711 2.442487 11 12 13 14 15 11 C 0.000000 12 C 1.329102 0.000000 13 H 1.098151 2.133929 0.000000 14 H 1.098220 2.131681 1.848610 0.000000 15 H 2.131680 1.098213 3.121402 2.511457 0.000000 16 H 2.133970 1.098166 2.518836 3.121436 1.848583 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9419797 3.2932099 2.1938219 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9064926513 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.851199355832E-01 A.U. after 10 cycles Convg = 0.2080D-08 -V/T = 1.0016 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.30D-01 Max=3.70D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.38D-02 Max=2.88D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.11D-03 Max=3.41D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.30D-04 Max=3.54D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.59D-05 Max=2.99D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.57D-06 Max=3.18D-05 LinEq1: Iter= 6 NonCon= 51 RMS=5.71D-07 Max=2.52D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.17D-08 Max=3.87D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.55D-09 Max=4.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002776193 0.000865711 0.000024755 2 1 0.000381288 0.000072374 0.000001335 3 6 0.002747829 0.000859595 -0.000003596 4 1 0.000377998 0.000072054 -0.000000510 5 6 0.002058913 0.000828817 0.000117750 6 1 0.000293456 0.000062644 0.000008903 7 1 -0.000025841 0.000074210 0.000021613 8 6 0.002120810 0.000850169 -0.000079790 9 1 0.000300741 0.000065532 -0.000005848 10 1 -0.000020136 0.000076258 -0.000016805 11 6 -0.004847481 -0.001657190 0.000005728 12 6 -0.004716507 -0.001636445 -0.000063761 13 1 -0.000351671 -0.000130869 -0.000000085 14 1 -0.000391213 -0.000139265 -0.000003710 15 1 -0.000374480 -0.000136349 -0.000001681 16 1 -0.000329900 -0.000127245 -0.000004298 ------------------------------------------------------------------- Cartesian Forces: Max 0.004847481 RMS 0.001284356 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 4.11386 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.865934 0.805883 0.721192 2 1 0 0.839397 1.809616 1.182374 3 6 0 0.865607 0.806163 -0.727492 4 1 0 0.834805 1.810017 -1.188187 5 6 0 0.864068 -0.281876 -1.504984 6 1 0 0.829599 -0.211918 -2.599843 7 1 0 0.905780 -1.304020 -1.106840 8 6 0 0.859824 -0.282605 1.498080 9 1 0 0.825859 -0.213192 2.592981 10 1 0 0.897026 -1.304673 1.099256 11 6 0 -1.660913 -0.473120 -0.658072 12 6 0 -1.665915 -0.466164 0.670834 13 1 0 -1.536785 -1.391196 -1.247684 14 1 0 -1.785475 0.440486 -1.254618 15 1 0 -1.794742 0.453652 1.256828 16 1 0 -1.546735 -1.378061 1.270989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104931 0.000000 3 C 1.448683 2.157589 0.000000 4 H 2.157541 2.370566 1.104949 0.000000 5 C 2.477717 3.405414 1.337283 2.115947 0.000000 6 H 3.473688 4.288574 2.131545 2.465972 1.097633 7 H 2.791949 3.865182 2.144386 3.115908 1.097742 8 C 1.337311 2.116005 2.477624 3.405250 3.003068 9 H 2.131600 2.466120 3.473644 4.288437 4.098719 10 H 2.144375 3.115931 2.791706 3.864914 2.798083 11 C 3.150107 3.853528 2.832788 3.423791 2.670087 12 C 2.833884 3.423075 3.159547 3.858829 3.342000 13 H 3.804824 4.668686 3.297040 3.984438 2.657234 14 H 3.326756 3.834502 2.727603 2.957346 2.757639 15 H 2.736817 2.963591 3.337551 3.838273 3.903573 16 H 3.300433 3.982809 3.818920 4.677940 3.836616 6 7 8 9 10 6 H 0.000000 7 H 1.851364 0.000000 8 C 4.098645 2.798394 0.000000 9 H 5.192826 3.858104 1.097624 0.000000 10 H 3.857719 2.206113 1.097756 1.851380 0.000000 11 C 3.168810 2.734905 3.322560 4.101335 3.212902 12 C 4.121840 3.236626 2.664092 3.157148 2.730442 13 H 2.969647 2.448175 3.809453 4.660525 3.382167 14 H 3.012288 3.210607 3.885591 4.695783 3.972671 15 H 4.712118 3.996142 2.765320 3.016213 3.219030 16 H 4.689371 3.416780 2.653888 2.955298 2.450887 11 12 13 14 15 11 C 0.000000 12 C 1.328934 0.000000 13 H 1.098142 2.133793 0.000000 14 H 1.098207 2.131590 1.848501 0.000000 15 H 2.131585 1.098201 3.121312 2.511497 0.000000 16 H 2.133830 1.098156 2.518727 3.121346 1.848481 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9435678 3.2582107 2.1781068 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.7418941864 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.847445908433E-01 A.U. after 9 cycles Convg = 0.9408D-08 -V/T = 1.0016 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.30D-01 Max=3.70D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.36D-02 Max=2.88D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.08D-03 Max=3.40D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.25D-04 Max=3.49D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.53D-05 Max=2.96D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.52D-06 Max=3.15D-05 LinEq1: Iter= 6 NonCon= 51 RMS=5.63D-07 Max=2.50D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.14D-08 Max=3.84D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.18D-09 Max=4.37D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.17 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 0.002647787 0.000818966 0.000021488 2 1 0.000364773 0.000067681 0.000000414 3 6 0.002623069 0.000813247 -0.000002654 4 1 0.000362096 0.000067401 0.000000265 5 6 0.001834881 0.000791299 0.000095192 6 1 0.000257944 0.000061067 0.000007500 7 1 -0.000032547 0.000071631 0.000016686 8 6 0.001893173 0.000811496 -0.000060895 9 1 0.000264944 0.000063780 -0.000004761 10 1 -0.000027186 0.000073576 -0.000012336 11 6 -0.004474984 -0.001573798 0.000004178 12 6 -0.004359813 -0.001555612 -0.000056277 13 1 -0.000330923 -0.000125768 0.000000273 14 1 -0.000363353 -0.000132493 -0.000003480 15 1 -0.000348195 -0.000129897 -0.000001331 16 1 -0.000311668 -0.000122574 -0.000004261 ------------------------------------------------------------------- Cartesian Forces: Max 0.004474984 RMS 0.001193397 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 4.25514 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.872451 0.807874 0.721246 2 1 0 0.850108 1.811712 1.182426 3 6 0 0.872066 0.808141 -0.727501 4 1 0 0.845442 1.812103 -1.188220 5 6 0 0.868430 -0.279906 -1.504766 6 1 0 0.836855 -0.210080 -2.599721 7 1 0 0.904712 -1.302128 -1.106313 8 6 0 0.864328 -0.280585 1.497944 9 1 0 0.833319 -0.211276 2.592940 10 1 0 0.896113 -1.302722 1.098854 11 6 0 -1.671760 -0.476986 -0.658055 12 6 0 -1.676489 -0.469987 0.670693 13 1 0 -1.546361 -1.394876 -1.247676 14 1 0 -1.795931 0.436589 -1.254710 15 1 0 -1.804770 0.449830 1.256784 16 1 0 -1.555767 -1.381656 1.270871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104932 0.000000 3 C 1.448746 2.157651 0.000000 4 H 2.157606 2.370651 1.104949 0.000000 5 C 2.477582 3.405320 1.337161 2.115948 0.000000 6 H 3.473660 4.288643 2.131483 2.466098 1.097633 7 H 2.791616 3.864881 2.144248 3.115872 1.097734 8 C 1.337188 2.116001 2.477497 3.405169 3.002713 9 H 2.131534 2.466234 3.473620 4.288517 4.098431 10 H 2.144240 3.115895 2.791396 3.864636 2.797455 11 C 3.166440 3.871088 2.850863 3.443445 2.684832 12 C 2.851768 3.442631 3.175482 3.876033 3.353411 13 H 3.818299 4.683018 3.312499 4.001121 2.672165 14 H 3.341034 3.851248 2.744850 2.978810 2.770327 15 H 2.753635 2.984732 3.351302 3.854537 3.912119 16 H 3.315475 3.999207 3.831849 4.691805 3.846394 6 7 8 9 10 6 H 0.000000 7 H 1.851334 0.000000 8 C 4.098363 2.797738 0.000000 9 H 5.192662 3.857399 1.097625 0.000000 10 H 3.857049 2.205183 1.097746 1.851348 0.000000 11 C 3.183465 2.742262 3.334464 4.112784 3.219091 12 C 4.132802 3.242346 2.678799 3.171923 2.737710 13 H 2.985211 2.456897 3.819881 4.670558 3.388270 14 H 3.026350 3.215373 3.894665 4.705006 3.976376 15 H 4.720836 3.999360 2.777723 3.030162 3.223531 16 H 4.698798 3.422175 2.668479 2.970755 2.459174 11 12 13 14 15 11 C 0.000000 12 C 1.328775 0.000000 13 H 1.098134 2.133657 0.000000 14 H 1.098196 2.131507 1.848404 0.000000 15 H 2.131500 1.098191 3.121223 2.511545 0.000000 16 H 2.133691 1.098148 2.518598 3.121258 1.848390 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9452451 3.2238211 2.1624765 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.5785367818 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.843949030880E-01 A.U. after 10 cycles Convg = 0.2026D-08 -V/T = 1.0016 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=4.34D-02 Max=2.88D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.06D-03 Max=3.39D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.20D-04 Max=3.43D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.47D-05 Max=2.93D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.47D-06 Max=3.12D-05 LinEq1: Iter= 6 NonCon= 49 RMS=5.55D-07 Max=2.49D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.11D-08 Max=3.82D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.85D-09 Max=4.26D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002531862 0.000775592 0.000018827 2 1 0.000349922 0.000063290 -0.000000439 3 6 0.002510365 0.000770256 -0.000002090 4 1 0.000347799 0.000063044 0.000000994 5 6 0.001637824 0.000758282 0.000074602 6 1 0.000226951 0.000059771 0.000006099 7 1 -0.000038461 0.000069408 0.000012287 8 6 0.001692523 0.000777308 -0.000043649 9 1 0.000233576 0.000062305 -0.000003644 10 1 -0.000033382 0.000071250 -0.000008358 11 6 -0.004145488 -0.001498544 0.000003001 12 6 -0.004043747 -0.001482442 -0.000049718 13 1 -0.000311518 -0.000120939 0.000000554 14 1 -0.000338784 -0.000126407 -0.000003274 15 1 -0.000325018 -0.000124072 -0.000001030 16 1 -0.000294423 -0.000118101 -0.000004161 ------------------------------------------------------------------- Cartesian Forces: Max 0.004145488 RMS 0.001113045 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 4.39641 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.879122 0.809893 0.721295 2 1 0 0.861109 1.813828 1.182459 3 6 0 0.878683 0.810146 -0.727508 4 1 0 0.856383 1.814212 -1.188235 5 6 0 0.872597 -0.277885 -1.504588 6 1 0 0.843689 -0.208155 -2.599623 7 1 0 0.903389 -1.300181 -1.105881 8 6 0 0.868637 -0.278515 1.497845 9 1 0 0.840358 -0.209272 2.592919 10 1 0 0.894949 -1.300716 1.098542 11 6 0 -1.682524 -0.480927 -0.658041 12 6 0 -1.686994 -0.473887 0.670559 13 1 0 -1.556003 -1.398659 -1.247657 14 1 0 -1.806375 0.432609 -1.254803 15 1 0 -1.814799 0.445923 1.256748 16 1 0 -1.564892 -1.385359 1.270745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104935 0.000000 3 C 1.448803 2.157697 0.000000 4 H 2.157656 2.370698 1.104950 0.000000 5 C 2.477471 3.405234 1.337050 2.115942 0.000000 6 H 3.473640 4.288690 2.131426 2.466201 1.097633 7 H 2.791339 3.864626 2.144121 3.115836 1.097727 8 C 1.337075 2.115992 2.477393 3.405096 3.002436 9 H 2.131473 2.466326 3.473603 4.288574 4.098209 10 H 2.144116 3.115857 2.791139 3.864403 2.796957 11 C 3.182893 3.888882 2.869054 3.463353 2.699354 12 C 2.869776 3.462442 3.191555 3.893491 3.364697 13 H 3.832011 4.697655 3.328223 4.018168 2.687052 14 H 3.355473 3.868265 2.762265 3.000589 2.782820 15 H 2.770630 3.006187 3.365230 3.871093 3.920583 16 H 3.330800 4.015977 3.845038 4.705997 3.856207 6 7 8 9 10 6 H 0.000000 7 H 1.851310 0.000000 8 C 4.098148 2.797213 0.000000 9 H 5.192543 3.856836 1.097626 0.000000 10 H 3.856519 2.204440 1.097739 1.851322 0.000000 11 C 3.197796 2.749306 3.346227 4.124011 3.225058 12 C 4.143556 3.247859 2.693292 3.186377 2.744676 13 H 3.000606 2.465443 3.830324 4.680514 3.394320 14 H 3.040059 3.219869 3.903646 4.714040 3.979924 15 H 4.729373 4.002430 2.789940 3.043763 3.227772 16 H 4.708166 3.427539 2.683048 2.986060 2.467314 11 12 13 14 15 11 C 0.000000 12 C 1.328626 0.000000 13 H 1.098129 2.133521 0.000000 14 H 1.098186 2.131432 1.848318 0.000000 15 H 2.131423 1.098181 3.121138 2.511600 0.000000 16 H 2.133553 1.098141 2.518453 3.121172 1.848309 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9470073 3.1900464 2.1469391 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.4165065835 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.840678785732E-01 A.U. after 9 cycles Convg = 0.9705D-08 -V/T = 1.0016 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=4.32D-02 Max=2.87D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.04D-03 Max=3.38D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.16D-04 Max=3.39D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.42D-05 Max=2.90D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.42D-06 Max=3.09D-05 LinEq1: Iter= 6 NonCon= 48 RMS=5.48D-07 Max=2.47D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.08D-08 Max=3.80D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=4.16D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.09 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 0.002426535 0.000735499 0.000016726 2 1 0.000336612 0.000059167 -0.000001208 3 6 0.002407888 0.000730536 -0.000001880 4 1 0.000334977 0.000058951 0.000001659 5 6 0.001464991 0.000729022 0.000056331 6 1 0.000200192 0.000058646 0.000004776 7 1 -0.000043794 0.000067520 0.000008442 8 6 0.001516180 0.000746884 -0.000028416 9 1 0.000206389 0.000061002 -0.000002574 10 1 -0.000038954 0.000069255 -0.000004894 11 6 -0.003853952 -0.001430483 0.000002116 12 6 -0.003763630 -0.001416072 -0.000043979 13 1 -0.000293472 -0.000116376 0.000000772 14 1 -0.000317125 -0.000120921 -0.000003084 15 1 -0.000304596 -0.000118797 -0.000000776 16 1 -0.000278240 -0.000113833 -0.000004012 ------------------------------------------------------------------- Cartesian Forces: Max 0.003853952 RMS 0.001042013 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 4.53768 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885939 0.811935 0.721340 2 1 0 0.872397 1.815959 1.182472 3 6 0 0.885450 0.812174 -0.727513 4 1 0 0.867622 1.816336 -1.188233 5 6 0 0.876573 -0.275814 -1.504450 6 1 0 0.850123 -0.206142 -2.599552 7 1 0 0.901806 -1.298177 -1.105543 8 6 0 0.872755 -0.276393 1.497782 9 1 0 0.846996 -0.207181 2.592922 10 1 0 0.893528 -1.298652 1.098319 11 6 0 -1.693202 -0.484939 -0.658027 12 6 0 -1.697427 -0.477859 0.670432 13 1 0 -1.565685 -1.402538 -1.247629 14 1 0 -1.816810 0.428549 -1.254896 15 1 0 -1.824830 0.441935 1.256718 16 1 0 -1.574082 -1.389160 1.270616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104939 0.000000 3 C 1.448853 2.157729 0.000000 4 H 2.157690 2.370709 1.104953 0.000000 5 C 2.477383 3.405155 1.336947 2.115931 0.000000 6 H 3.473627 4.288717 2.131372 2.466282 1.097634 7 H 2.791116 3.864417 2.144005 3.115798 1.097721 8 C 1.336972 2.115977 2.477312 3.405028 3.002235 9 H 2.131416 2.466397 3.473594 4.288611 4.098054 10 H 2.144002 3.115819 2.790934 3.864212 2.796586 11 C 3.199454 3.906900 2.887348 3.483504 2.713652 12 C 2.887896 3.482497 3.207755 3.911194 3.375857 13 H 3.845932 4.712574 3.344180 4.035550 2.701868 14 H 3.370067 3.885550 2.779840 3.022676 2.795123 15 H 2.787795 3.027951 3.379330 3.887938 3.928968 16 H 3.346375 4.033090 3.858457 4.720494 3.866037 6 7 8 9 10 6 H 0.000000 7 H 1.851290 0.000000 8 C 4.097998 2.796817 0.000000 9 H 5.192475 3.856413 1.097627 0.000000 10 H 3.856126 2.203877 1.097732 1.851300 0.000000 11 C 3.211814 2.756029 3.357847 4.135024 3.230797 12 C 4.154110 3.253156 2.707569 3.200520 2.751333 13 H 3.015823 2.473781 3.840764 4.690388 3.400292 14 H 3.053434 3.224091 3.912536 4.722893 3.983312 15 H 4.737741 4.005348 2.801977 3.057033 3.231749 16 H 4.717467 3.432846 2.697566 3.001197 2.475273 11 12 13 14 15 11 C 0.000000 12 C 1.328484 0.000000 13 H 1.098125 2.133387 0.000000 14 H 1.098177 2.131365 1.848242 0.000000 15 H 2.131354 1.098173 3.121056 2.511662 0.000000 16 H 2.133417 1.098137 2.518294 3.121089 1.848237 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9488527 3.1568882 2.1315033 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.2558860168 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.837608836386E-01 A.U. after 10 cycles Convg = 0.1907D-08 -V/T = 1.0016 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=4.31D-02 Max=2.87D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.02D-03 Max=3.37D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.12D-04 Max=3.34D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.37D-05 Max=2.87D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.38D-06 Max=3.07D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.41D-07 Max=2.46D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.04D-08 Max=3.80D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.27D-09 Max=4.07D-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 0.002330328 0.000698555 0.000015061 2 1 0.000324663 0.000055281 -0.000001884 3 6 0.002314215 0.000693953 -0.000001914 4 1 0.000323453 0.000055090 0.000002246 5 6 0.001313722 0.000702878 0.000040559 6 1 0.000177258 0.000057604 0.000003587 7 1 -0.000048635 0.000065944 0.000005145 8 6 0.001361554 0.000719597 -0.000015384 9 1 0.000183028 0.000059789 -0.000001610 10 1 -0.000044009 0.000067574 -0.000001944 11 6 -0.003595832 -0.001368757 0.000001461 12 6 -0.003515259 -0.001355711 -0.000038953 13 1 -0.000276754 -0.000112070 0.000000937 14 1 -0.000298018 -0.000115956 -0.000002903 15 1 -0.000286585 -0.000114002 -0.000000571 16 1 -0.000263131 -0.000109768 -0.000003833 ------------------------------------------------------------------- Cartesian Forces: Max 0.003595832 RMS 0.000979140 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 4.67895 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.892894 0.813995 0.721382 2 1 0 0.883965 1.818099 1.182466 3 6 0 0.892360 0.814222 -0.727516 4 1 0 0.879153 1.818470 -1.188215 5 6 0 0.880361 -0.273693 -1.504351 6 1 0 0.856182 -0.204044 -2.599507 7 1 0 0.899959 -1.296116 -1.105292 8 6 0 0.876684 -0.274223 1.497755 9 1 0 0.853257 -0.205007 2.592949 10 1 0 0.891844 -1.296530 1.098178 11 6 0 -1.703795 -0.489018 -0.658015 12 6 0 -1.707787 -0.481900 0.670311 13 1 0 -1.575382 -1.406505 -1.247593 14 1 0 -1.827239 0.424414 -1.254990 15 1 0 -1.834868 0.437869 1.256693 16 1 0 -1.583310 -1.393051 1.270484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104945 0.000000 3 C 1.448898 2.157747 0.000000 4 H 2.157711 2.370686 1.104958 0.000000 5 C 2.477319 3.405083 1.336853 2.115914 0.000000 6 H 3.473623 4.288725 2.131320 2.466341 1.097635 7 H 2.790942 3.864250 2.143898 3.115760 1.097716 8 C 1.336876 2.115957 2.477254 3.404968 3.002108 9 H 2.131361 2.466447 3.473592 4.288628 4.097965 10 H 2.143897 3.115780 2.790777 3.864063 2.796335 11 C 3.216111 3.925132 2.905733 3.503888 2.727730 12 C 2.906114 3.502782 3.224068 3.929132 3.386889 13 H 3.860034 4.727752 3.360335 4.053237 2.716590 14 H 3.384810 3.903099 2.797569 3.045062 2.807247 15 H 2.805123 3.050016 3.393597 3.905066 3.937278 16 H 3.362165 4.050516 3.872079 4.735271 3.875867 6 7 8 9 10 6 H 0.000000 7 H 1.851274 0.000000 8 C 4.097914 2.796544 0.000000 9 H 5.192457 3.856123 1.097629 0.000000 10 H 3.855863 2.203486 1.097726 1.851283 0.000000 11 C 3.225537 2.762427 3.369325 4.145834 3.236299 12 C 4.164476 3.258229 2.721633 3.214366 2.757676 13 H 3.030856 2.481884 3.851184 4.700174 3.406162 14 H 3.066502 3.228040 3.921339 4.731581 3.986536 15 H 4.745955 4.008112 2.813841 3.069997 3.235464 16 H 4.726700 3.438071 2.712010 3.016160 2.483021 11 12 13 14 15 11 C 0.000000 12 C 1.328351 0.000000 13 H 1.098123 2.133256 0.000000 14 H 1.098170 2.131305 1.848175 0.000000 15 H 2.131292 1.098166 3.120977 2.511731 0.000000 16 H 2.133284 1.098134 2.518125 3.121009 1.848173 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9507813 3.1243443 2.1161776 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0967502054 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.834716175289E-01 A.U. after 10 cycles Convg = 0.1853D-08 -V/T = 1.0016 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=4.29D-02 Max=2.87D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.00D-03 Max=3.36D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.08D-04 Max=3.30D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.33D-05 Max=2.85D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.34D-06 Max=3.04D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.35D-07 Max=2.44D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.00D-08 Max=3.80D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.21D-09 Max=3.99D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.03 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 0.002242071 0.000664568 0.000013783 2 1 0.000313881 0.000051604 -0.000002466 3 6 0.002228189 0.000660310 -0.000002165 4 1 0.000313053 0.000051435 0.000002754 5 6 0.001181535 0.000679329 0.000027319 6 1 0.000157700 0.000056589 0.000002557 7 1 -0.000053021 0.000064652 0.000002376 8 6 0.001226206 0.000694943 -0.000004607 9 1 0.000163032 0.000058606 -0.000000782 10 1 -0.000048575 0.000066177 0.000000515 11 6 -0.003367012 -0.001312586 0.000000981 12 6 -0.003294812 -0.001300642 -0.000034557 13 1 -0.000261309 -0.000108007 0.000001060 14 1 -0.000281161 -0.000111447 -0.000002730 15 1 -0.000270702 -0.000109629 -0.000000405 16 1 -0.000249077 -0.000105903 -0.000003633 ------------------------------------------------------------------- Cartesian Forces: Max 0.003367012 RMS 0.000923381 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 4.82022 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.899976 0.816072 0.721419 2 1 0 0.895806 1.820242 1.182444 3 6 0 0.899400 0.816286 -0.727518 4 1 0 0.890967 1.820608 -1.188182 5 6 0 0.883971 -0.271525 -1.504287 6 1 0 0.861899 -0.201866 -2.599489 7 1 0 0.897847 -1.293996 -1.105122 8 6 0 0.880433 -0.272006 1.497760 9 1 0 0.859169 -0.202754 2.592998 10 1 0 0.889898 -1.294350 1.098114 11 6 0 -1.714302 -0.493158 -0.658004 12 6 0 -1.718073 -0.486004 0.670197 13 1 0 -1.585071 -1.410549 -1.247550 14 1 0 -1.837665 0.420208 -1.255084 15 1 0 -1.844915 0.433732 1.256673 16 1 0 -1.592553 -1.397022 1.270351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104952 0.000000 3 C 1.448938 2.157752 0.000000 4 H 2.157719 2.370631 1.104964 0.000000 5 C 2.477275 3.405019 1.336765 2.115891 0.000000 6 H 3.473627 4.288716 2.131271 2.466381 1.097637 7 H 2.790815 3.864122 2.143800 3.115720 1.097712 8 C 1.336787 2.115931 2.477217 3.404913 3.002049 9 H 2.131309 2.466479 3.473599 4.288627 4.097937 10 H 2.143801 3.115739 2.790665 3.863951 2.796194 11 C 3.232853 3.943568 2.924195 3.524490 2.741594 12 C 2.924416 3.523284 3.240484 3.947293 3.397796 13 H 3.874292 4.743166 3.376658 4.071199 2.731200 14 H 3.399699 3.920905 2.815444 3.067740 2.819202 15 H 2.822607 3.072372 3.408024 3.922473 3.945517 16 H 3.378138 4.068224 3.885878 4.750305 3.885683 6 7 8 9 10 6 H 0.000000 7 H 1.851263 0.000000 8 C 4.097891 2.796384 0.000000 9 H 5.192488 3.855956 1.097631 0.000000 10 H 3.855720 2.203251 1.097722 1.851271 0.000000 11 C 3.238985 2.768497 3.380661 4.156452 3.241560 12 C 4.174666 3.263073 2.735487 3.227935 2.763702 13 H 3.045704 2.489728 3.861569 4.709871 3.411907 14 H 3.079293 3.231719 3.930059 4.740119 3.989593 15 H 4.754031 4.010718 2.825546 3.082685 3.238921 16 H 4.735863 3.443193 2.726360 3.030943 2.490536 11 12 13 14 15 11 C 0.000000 12 C 1.328225 0.000000 13 H 1.098122 2.133127 0.000000 14 H 1.098163 2.131251 1.848116 0.000000 15 H 2.131237 1.098160 3.120901 2.511804 0.000000 16 H 2.133153 1.098132 2.517948 3.120933 1.848116 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9527945 3.0924079 2.1009700 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.9391603017 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.831980767132E-01 A.U. after 10 cycles Convg = 0.1881D-08 -V/T = 1.0016 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=4.28D-02 Max=2.87D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.98D-03 Max=3.35D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.05D-04 Max=3.26D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.28D-05 Max=2.83D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.30D-06 Max=3.02D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.30D-07 Max=2.43D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.96D-08 Max=3.81D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.16D-09 Max=3.93D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002160792 0.000633317 0.000012815 2 1 0.000304079 0.000048116 -0.000002957 3 6 0.002148897 0.000629388 -0.000002564 4 1 0.000303591 0.000047962 0.000003183 5 6 0.001066126 0.000657944 0.000016516 6 1 0.000141045 0.000055556 0.000001699 7 1 -0.000056943 0.000063617 0.000000089 8 6 0.001107844 0.000672497 0.000003987 9 1 0.000145958 0.000057418 -0.000000103 10 1 -0.000052654 0.000065036 0.000002522 11 6 -0.003163848 -0.001261275 0.000000635 12 6 -0.003098849 -0.001250217 -0.000030707 13 1 -0.000247055 -0.000104171 0.000001147 14 1 -0.000266270 -0.000107333 -0.000002563 15 1 -0.000256681 -0.000105625 -0.000000277 16 1 -0.000236033 -0.000102229 -0.000003424 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163848 RMS 0.000873807 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 4.96149 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.907175 0.818161 0.721454 2 1 0 0.907906 1.822381 1.182406 3 6 0 0.906562 0.818363 -0.727519 4 1 0 0.903052 1.822744 -1.188136 5 6 0 0.887409 -0.269312 -1.504256 6 1 0 0.867301 -0.199614 -2.599495 7 1 0 0.895470 -1.291817 -1.105024 8 6 0 0.884008 -0.269745 1.497794 9 1 0 0.864762 -0.200429 2.593067 10 1 0 0.887691 -1.292110 1.098117 11 6 0 -1.724725 -0.497356 -0.657993 12 6 0 -1.728286 -0.490165 0.670090 13 1 0 -1.594733 -1.414663 -1.247502 14 1 0 -1.848092 0.415936 -1.255177 15 1 0 -1.854975 0.429528 1.256657 16 1 0 -1.601792 -1.401064 1.270218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104960 0.000000 3 C 1.448973 2.157747 0.000000 4 H 2.157716 2.370547 1.104971 0.000000 5 C 2.477251 3.404960 1.336684 2.115863 0.000000 6 H 3.473638 4.288694 2.131223 2.466403 1.097639 7 H 2.790728 3.864029 2.143709 3.115678 1.097710 8 C 1.336705 2.115900 2.477197 3.404863 3.002052 9 H 2.131258 2.466493 3.473612 4.288612 4.097965 10 H 2.143711 3.115697 2.790592 3.863872 2.796152 11 C 3.249669 3.962195 2.942722 3.545296 2.755251 12 C 2.942789 3.543987 3.256989 3.965664 3.408580 13 H 3.888680 4.758793 3.393119 4.089408 2.745684 14 H 3.414725 3.938962 2.833458 3.090695 2.831002 15 H 2.840238 3.095007 3.422607 3.940150 3.953694 16 H 3.394262 4.086183 3.899826 4.765573 3.895471 6 7 8 9 10 6 H 0.000000 7 H 1.851255 0.000000 8 C 4.097924 2.796324 0.000000 9 H 5.192564 3.855899 1.097633 0.000000 10 H 3.855685 2.203156 1.097718 1.851262 0.000000 11 C 3.252181 2.774243 3.391859 4.166893 3.246579 12 C 4.184696 3.267686 2.749138 3.241247 2.769415 13 H 3.060367 2.497299 3.871904 4.719475 3.417510 14 H 3.091837 3.235135 3.938703 4.748523 3.992484 15 H 4.761987 4.013168 2.837104 3.095126 3.242127 16 H 4.744954 3.448192 2.740597 3.045544 2.497802 11 12 13 14 15 11 C 0.000000 12 C 1.328107 0.000000 13 H 1.098122 2.133000 0.000000 14 H 1.098158 2.131202 1.848065 0.000000 15 H 2.131188 1.098155 3.120830 2.511880 0.000000 16 H 2.133026 1.098131 2.517767 3.120861 1.848067 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9548948 3.0610696 2.0858878 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7831652091 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.829385305030E-01 A.U. after 10 cycles Convg = 0.1982D-08 -V/T = 1.0016 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=4.27D-02 Max=2.86D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.97D-03 Max=3.34D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.01D-04 Max=3.23D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.24D-05 Max=2.80D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.27D-06 Max=3.00D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.25D-07 Max=2.41D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.92D-08 Max=3.83D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.11D-09 Max=3.87D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002085682 0.000604554 0.000012101 2 1 0.000295089 0.000044800 -0.000003362 3 6 0.002075551 0.000600934 -0.000003073 4 1 0.000294902 0.000044655 0.000003536 5 6 0.000965402 0.000638383 0.000007963 6 1 0.000126856 0.000054488 0.000001007 7 1 -0.000060388 0.000062802 -0.000001762 8 6 0.001004387 0.000651924 0.000010565 9 1 0.000131371 0.000056204 0.000000431 10 1 -0.000056235 0.000064117 0.000004122 11 6 -0.002983076 -0.001214207 0.000000391 12 6 -0.002924308 -0.001203863 -0.000027331 13 1 -0.000233902 -0.000100546 0.000001207 14 1 -0.000253105 -0.000103566 -0.000002400 15 1 -0.000244293 -0.000101946 -0.000000182 16 1 -0.000223933 -0.000098735 -0.000003211 ------------------------------------------------------------------- Cartesian Forces: Max 0.002983076 RMS 0.000829595 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 5.10277 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.914480 0.820259 0.721485 2 1 0 0.920252 1.824510 1.182356 3 6 0 0.913833 0.820450 -0.727520 4 1 0 0.915395 1.824871 -1.188079 5 6 0 0.890687 -0.267056 -1.504253 6 1 0 0.872421 -0.197295 -2.599523 7 1 0 0.892837 -1.289576 -1.104989 8 6 0 0.887420 -0.267442 1.497853 9 1 0 0.870065 -0.198040 2.593155 10 1 0 0.885229 -1.289810 1.098178 11 6 0 -1.735066 -0.501604 -0.657982 12 6 0 -1.738427 -0.494377 0.669988 13 1 0 -1.604351 -1.418837 -1.247449 14 1 0 -1.858526 0.411603 -1.255269 15 1 0 -1.865055 0.425262 1.256645 16 1 0 -1.611007 -1.405167 1.270088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104969 0.000000 3 C 1.449005 2.157731 0.000000 4 H 2.157703 2.370440 1.104980 0.000000 5 C 2.477243 3.404908 1.336608 2.115830 0.000000 6 H 3.473655 4.288659 2.131177 2.466409 1.097641 7 H 2.790677 3.863966 2.143626 3.115637 1.097708 8 C 1.336628 2.115864 2.477194 3.404819 3.002108 9 H 2.131210 2.466492 3.473632 4.288584 4.098042 10 H 2.143629 3.115654 2.790553 3.863822 2.796195 11 C 3.266549 3.981001 2.961305 3.566291 2.768711 12 C 2.961222 3.564875 3.273573 3.984231 3.419246 13 H 3.903174 4.774608 3.409690 4.107833 2.760030 14 H 3.429886 3.957264 2.851605 3.113918 2.842665 15 H 2.858012 3.117908 3.437339 3.958091 3.961814 16 H 3.410509 4.104362 3.913901 4.781050 3.905219 6 7 8 9 10 6 H 0.000000 7 H 1.851250 0.000000 8 C 4.098004 2.796350 0.000000 9 H 5.192679 3.855936 1.097636 0.000000 10 H 3.855742 2.203181 1.097716 1.851256 0.000000 11 C 3.265145 2.779674 3.402923 4.177170 3.251356 12 C 4.194579 3.272069 2.762595 3.254322 2.774821 13 H 3.074845 2.504586 3.882179 4.728987 3.422956 14 H 3.104166 3.238301 3.947278 4.756810 3.995211 15 H 4.769841 4.015464 2.848532 3.107353 3.245096 16 H 4.753973 3.453054 2.754710 3.059964 2.504807 11 12 13 14 15 11 C 0.000000 12 C 1.327995 0.000000 13 H 1.098123 2.132878 0.000000 14 H 1.098153 2.131159 1.848020 0.000000 15 H 2.131144 1.098151 3.120761 2.511959 0.000000 16 H 2.132902 1.098132 2.517582 3.120792 1.848023 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9570850 3.0303154 2.0709365 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.6287932301 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.826914775661E-01 A.U. after 10 cycles Convg = 0.1880D-08 -V/T = 1.0016 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=2.86D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.97D-03 Max=3.32D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.98D-04 Max=3.19D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.21D-05 Max=2.78D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.24D-06 Max=2.97D-05 LinEq1: Iter= 6 NonCon= 46 RMS=5.20D-07 Max=2.40D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.87D-08 Max=3.85D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.07D-09 Max=3.82D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002016040 0.000578026 0.000011587 2 1 0.000286766 0.000041643 -0.000003691 3 6 0.002007479 0.000574692 -0.000003652 4 1 0.000286841 0.000041502 0.000003822 5 6 0.000877473 0.000620368 0.000001406 6 1 0.000114739 0.000053380 0.000000468 7 1 -0.000063342 0.000062176 -0.000003231 8 6 0.000913951 0.000632952 0.000015354 9 1 0.000118882 0.000054961 0.000000830 10 1 -0.000059314 0.000063386 0.000005365 11 6 -0.002821810 -0.001170836 0.000000222 12 6 -0.002768460 -0.001161071 -0.000024368 13 1 -0.000221754 -0.000097113 0.000001244 14 1 -0.000241452 -0.000100103 -0.000002242 15 1 -0.000233334 -0.000098554 -0.000000114 16 1 -0.000212705 -0.000095409 -0.000003000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002821810 RMS 0.000790022 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 5.24404 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.921881 0.822364 0.721513 2 1 0 0.932829 1.826624 1.182295 3 6 0 0.921205 0.822544 -0.727520 4 1 0 0.927980 1.826983 -1.188014 5 6 0 0.893813 -0.264761 -1.504275 6 1 0 0.877285 -0.194916 -2.599569 7 1 0 0.889956 -1.287273 -1.105007 8 6 0 0.890678 -0.265101 1.497933 9 1 0 0.875105 -0.195593 2.593258 10 1 0 0.882524 -1.287448 1.098288 11 6 0 -1.745328 -0.505898 -0.657972 12 6 0 -1.748499 -0.498636 0.669893 13 1 0 -1.613912 -1.423063 -1.247392 14 1 0 -1.868974 0.407213 -1.255359 15 1 0 -1.875159 0.420940 1.256635 16 1 0 -1.620183 -1.409322 1.269960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104978 0.000000 3 C 1.449034 2.157708 0.000000 4 H 2.157682 2.370314 1.104989 0.000000 5 C 2.477249 3.404860 1.336537 2.115794 0.000000 6 H 3.473678 4.288614 2.131132 2.466402 1.097644 7 H 2.790657 3.863928 2.143548 3.115594 1.097707 8 C 1.336556 2.115826 2.477205 3.404779 3.002209 9 H 2.131162 2.466478 3.473657 4.288546 4.098159 10 H 2.143552 3.115611 2.790544 3.863797 2.796310 11 C 3.283484 3.999971 2.979932 3.587458 2.781985 12 C 2.979704 3.585932 3.290228 4.002981 3.429798 13 H 3.917752 4.790589 3.426345 4.126444 2.774227 14 H 3.445177 3.975800 2.869880 3.137392 2.854207 15 H 2.875922 3.141062 3.452218 3.976286 3.969889 16 H 3.426851 4.122730 3.928079 4.796712 3.914917 6 7 8 9 10 6 H 0.000000 7 H 1.851248 0.000000 8 C 4.098125 2.796450 0.000000 9 H 5.192828 3.856053 1.097639 0.000000 10 H 3.855878 2.203307 1.097714 1.851253 0.000000 11 C 3.277897 2.784800 3.413860 4.187297 3.255899 12 C 4.204327 3.276227 2.775868 3.267180 2.779933 13 H 3.089141 2.511587 3.892384 4.738405 3.428235 14 H 3.116311 3.241231 3.955793 4.764997 3.997783 15 H 4.777608 4.017612 2.859848 3.119395 3.247842 16 H 4.762917 3.457768 2.768688 3.074202 2.511546 11 12 13 14 15 11 C 0.000000 12 C 1.327889 0.000000 13 H 1.098125 2.132759 0.000000 14 H 1.098149 2.131120 1.847981 0.000000 15 H 2.131104 1.098148 3.120697 2.512040 0.000000 16 H 2.132782 1.098133 2.517397 3.120727 1.847985 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9593677 3.0001303 2.0561209 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4760613451 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.824556315286E-01 A.U. after 10 cycles Convg = 0.1869D-08 -V/T = 1.0016 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=4.24D-02 Max=2.86D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.97D-03 Max=3.30D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.96D-04 Max=3.16D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.17D-05 Max=2.76D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.20D-06 Max=2.95D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.15D-07 Max=2.38D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.82D-08 Max=3.88D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.03D-09 Max=3.78D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.94 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 0.001951255 0.000553481 0.000011233 2 1 0.000278987 0.000038635 -0.000003951 3 6 0.001944078 0.000550408 -0.000004273 4 1 0.000279294 0.000038493 0.000004047 5 6 0.000800679 0.000603681 -0.000003432 6 1 0.000104356 0.000052236 0.000000061 7 1 -0.000065808 0.000061702 -0.000004374 8 6 0.000834856 0.000615361 0.000018614 9 1 0.000108157 0.000053694 0.000001112 10 1 -0.000061894 0.000062810 0.000006305 11 6 -0.002677520 -0.001130690 0.000000107 12 6 -0.002628900 -0.001121396 -0.000021762 13 1 -0.000210514 -0.000093855 0.000001263 14 1 -0.000231122 -0.000096907 -0.000002088 15 1 -0.000223630 -0.000095415 -0.000000070 16 1 -0.000202273 -0.000092238 -0.000002794 ------------------------------------------------------------------- Cartesian Forces: Max 0.002677520 RMS 0.000754459 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 5.38531 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.929369 0.824474 0.721539 2 1 0 0.945620 1.828717 1.182225 3 6 0 0.928668 0.824643 -0.727520 4 1 0 0.940788 1.829076 -1.187941 5 6 0 0.896800 -0.262428 -1.504316 6 1 0 0.881919 -0.192486 -2.599630 7 1 0 0.886841 -1.284906 -1.105069 8 6 0 0.893793 -0.262724 1.498029 9 1 0 0.879908 -0.193098 2.593373 10 1 0 0.879587 -1.285024 1.098437 11 6 0 -1.755516 -0.510233 -0.657963 12 6 0 -1.758505 -0.502935 0.669803 13 1 0 -1.623401 -1.427333 -1.247332 14 1 0 -1.879441 0.402772 -1.255448 15 1 0 -1.885295 0.416566 1.256627 16 1 0 -1.629305 -1.413522 1.269836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104989 0.000000 3 C 1.449059 2.157679 0.000000 4 H 2.157654 2.370172 1.104998 0.000000 5 C 2.477267 3.404817 1.336470 2.115754 0.000000 6 H 3.473705 4.288561 2.131088 2.466383 1.097646 7 H 2.790662 3.863913 2.143476 3.115552 1.097706 8 C 1.336488 2.115784 2.477226 3.404743 3.002347 9 H 2.131116 2.466453 3.473686 4.288499 4.098310 10 H 2.143481 3.115568 2.790559 3.863792 2.796483 11 C 3.300466 4.019093 2.998595 3.608780 2.795084 12 C 2.998226 3.607141 3.306943 4.021899 3.440244 13 H 3.932394 4.806712 3.443059 4.145213 2.788271 14 H 3.460596 3.994564 2.888279 3.161106 2.865648 15 H 2.893966 3.164456 3.467240 3.994727 3.977925 16 H 3.443264 4.141259 3.942339 4.812534 3.924556 6 7 8 9 10 6 H 0.000000 7 H 1.851249 0.000000 8 C 4.098279 2.796610 0.000000 9 H 5.193003 3.856237 1.097642 0.000000 10 H 3.856079 2.203517 1.097713 1.851253 0.000000 11 C 3.290456 2.789637 3.424675 4.197286 3.260215 12 C 4.213954 3.280168 2.788969 3.279839 2.784765 13 H 3.103254 2.518301 3.902511 4.747726 3.433341 14 H 3.128301 3.243946 3.964259 4.773100 4.000208 15 H 4.785305 4.019621 2.871070 3.131281 3.250385 16 H 4.771786 3.462327 2.782523 3.088258 2.518021 11 12 13 14 15 11 C 0.000000 12 C 1.327789 0.000000 13 H 1.098127 2.132644 0.000000 14 H 1.098146 2.131085 1.847947 0.000000 15 H 2.131069 1.098145 3.120635 2.512120 0.000000 16 H 2.132667 1.098135 2.517212 3.120665 1.847952 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9617449 2.9704974 2.0414443 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.3249707526 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.822298842503E-01 A.U. after 10 cycles Convg = 0.2020D-08 -V/T = 1.0016 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=2.86D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.97D-03 Max=3.28D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.93D-04 Max=3.14D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.14D-05 Max=2.74D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.18D-06 Max=2.93D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.11D-07 Max=2.37D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.77D-08 Max=3.91D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.99D-09 Max=3.75D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001890779 0.000530680 0.000011001 2 1 0.000271656 0.000035769 -0.000004152 3 6 0.001884822 0.000527844 -0.000004911 4 1 0.000272163 0.000035620 0.000004218 5 6 0.000733547 0.000588142 -0.000006837 6 1 0.000095421 0.000051067 -0.000000234 7 1 -0.000067799 0.000061351 -0.000005243 8 6 0.000765622 0.000598977 0.000020612 9 1 0.000098908 0.000052410 0.000001295 10 1 -0.000063987 0.000062358 0.000006993 11 6 -0.002547984 -0.001093356 0.000000031 12 6 -0.002503525 -0.001084452 -0.000019464 13 1 -0.000200087 -0.000090754 0.000001269 14 1 -0.000221954 -0.000093947 -0.000001936 15 1 -0.000215024 -0.000092502 -0.000000046 16 1 -0.000192557 -0.000089209 -0.000002597 ------------------------------------------------------------------- Cartesian Forces: Max 0.002547984 RMS 0.000722358 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 5.52658 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936935 0.826585 0.721563 2 1 0 0.958606 1.830784 1.182149 3 6 0 0.936212 0.826744 -0.727519 4 1 0 0.953801 1.831143 -1.187864 5 6 0 0.899657 -0.260061 -1.504374 6 1 0 0.886346 -0.190011 -2.599704 7 1 0 0.883507 -1.282476 -1.105166 8 6 0 0.896777 -0.260313 1.498139 9 1 0 0.884497 -0.190560 2.593496 10 1 0 0.876433 -1.282537 1.098617 11 6 0 -1.765632 -0.514604 -0.657953 12 6 0 -1.768448 -0.507271 0.669718 13 1 0 -1.632807 -1.431639 -1.247269 14 1 0 -1.889936 0.398283 -1.255534 15 1 0 -1.895470 0.412146 1.256621 16 1 0 -1.638362 -1.417757 1.269716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104999 0.000000 3 C 1.449082 2.157645 0.000000 4 H 2.157622 2.370018 1.105008 0.000000 5 C 2.477294 3.404778 1.336407 2.115713 0.000000 6 H 3.473736 4.288502 2.131045 2.466354 1.097649 7 H 2.790687 3.863915 2.143409 3.115510 1.097707 8 C 1.336425 2.115740 2.477257 3.404710 3.002514 9 H 2.131072 2.466419 3.473719 4.288446 4.098487 10 H 2.143415 3.115525 2.790593 3.863804 2.796705 11 C 3.317488 4.038353 3.017286 3.630241 2.808022 12 C 3.016780 3.628486 3.323711 4.040969 3.450590 13 H 3.947082 4.822956 3.459812 4.164111 2.802155 14 H 3.476141 4.013546 2.906801 3.185044 2.877006 15 H 2.912141 3.188076 3.482402 4.013403 3.985936 16 H 3.459726 4.159920 3.956661 4.828495 3.934129 6 7 8 9 10 6 H 0.000000 7 H 1.851251 0.000000 8 C 4.098459 2.796818 0.000000 9 H 5.193200 3.856473 1.097644 0.000000 10 H 3.856331 2.203795 1.097713 1.851254 0.000000 11 C 3.302840 2.794203 3.435378 4.207150 3.264317 12 C 4.223471 3.283904 2.801909 3.292316 2.789335 13 H 3.117187 2.524734 3.912553 4.756951 3.438270 14 H 3.140163 3.246467 3.972686 4.781135 4.002497 15 H 4.792947 4.021504 2.882217 3.143040 3.252747 16 H 4.780578 3.466726 2.796209 3.102132 2.524233 11 12 13 14 15 11 C 0.000000 12 C 1.327694 0.000000 13 H 1.098130 2.132533 0.000000 14 H 1.098143 2.131053 1.847918 0.000000 15 H 2.131037 1.098142 3.120577 2.512200 0.000000 16 H 2.132555 1.098137 2.517030 3.120606 1.847924 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9642180 2.9413983 2.0269087 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1755083503 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.820132810260E-01 A.U. after 10 cycles Convg = 0.2233D-08 -V/T = 1.0016 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=4.22D-02 Max=2.85D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.97D-03 Max=3.25D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.90D-04 Max=3.11D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.11D-05 Max=2.72D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.15D-06 Max=2.91D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.07D-07 Max=2.35D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.72D-08 Max=3.95D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.95D-09 Max=3.72D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.92 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 0.001834124 0.000509407 0.000010862 2 1 0.000264693 0.000033038 -0.000004305 3 6 0.001829241 0.000506782 -0.000005547 4 1 0.000265374 0.000032879 0.000004347 5 6 0.000674795 0.000573608 -0.000009082 6 1 0.000087697 0.000049882 -0.000000437 7 1 -0.000069337 0.000061093 -0.000005888 8 6 0.000704953 0.000583653 0.000021599 9 1 0.000090896 0.000051120 0.000001400 10 1 -0.000065620 0.000062002 0.000007475 11 6 -0.002431275 -0.001058478 -0.000000019 12 6 -0.002390485 -0.001049900 -0.000017432 13 1 -0.000190382 -0.000087793 0.000001264 14 1 -0.000213804 -0.000091196 -0.000001788 15 1 -0.000207385 -0.000089790 -0.000000038 16 1 -0.000183485 -0.000086308 -0.000002409 ------------------------------------------------------------------- Cartesian Forces: Max 0.002431275 RMS 0.000693246 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 5.66785 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.944572 0.828697 0.721585 2 1 0 0.971772 1.832819 1.182068 3 6 0 0.943830 0.828846 -0.727518 4 1 0 0.967003 1.833179 -1.187783 5 6 0 0.902396 -0.257661 -1.504444 6 1 0 0.890588 -0.187497 -2.599787 7 1 0 0.879971 -1.279980 -1.105292 8 6 0 0.899640 -0.257871 1.498259 9 1 0 0.888893 -0.187986 2.593626 10 1 0 0.873079 -1.279986 1.098821 11 6 0 -1.775684 -0.519007 -0.657943 12 6 0 -1.778334 -0.511638 0.669639 13 1 0 -1.642121 -1.435974 -1.247205 14 1 0 -1.900468 0.393751 -1.255618 15 1 0 -1.905693 0.407683 1.256615 16 1 0 -1.647342 -1.422022 1.269601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105010 0.000000 3 C 1.449103 2.157606 0.000000 4 H 2.157585 2.369857 1.105019 0.000000 5 C 2.477328 3.404742 1.336348 2.115670 0.000000 6 H 3.473769 4.288438 2.131004 2.466318 1.097651 7 H 2.790729 3.863931 2.143347 3.115468 1.097708 8 C 1.336365 2.115695 2.477295 3.404681 3.002704 9 H 2.131029 2.466378 3.473754 4.288388 4.098685 10 H 2.143353 3.115482 2.790644 3.863829 2.796963 11 C 3.334546 4.057739 3.036001 3.651828 2.820812 12 C 3.035360 3.649952 3.340527 4.060180 3.460846 13 H 3.961799 4.839300 3.476583 4.183112 2.815877 14 H 3.491813 4.032740 2.925445 3.209197 2.888304 15 H 2.930447 3.211912 3.497706 4.032309 3.993933 16 H 3.476216 4.178686 3.971028 4.844572 3.943631 6 7 8 9 10 6 H 0.000000 7 H 1.851255 0.000000 8 C 4.098660 2.797065 0.000000 9 H 5.193413 3.856751 1.097647 0.000000 10 H 3.856623 2.204124 1.097713 1.851258 0.000000 11 C 3.315066 2.798518 3.445977 4.216900 3.268219 12 C 4.232890 3.287448 2.814703 3.304630 2.793663 13 H 3.130941 2.530893 3.922506 4.766078 3.443023 14 H 3.151926 3.248817 3.981087 4.789116 4.004666 15 H 4.800549 4.023274 2.893311 3.154700 3.254950 16 H 4.789290 3.470966 2.809742 3.115827 2.530191 11 12 13 14 15 11 C 0.000000 12 C 1.327605 0.000000 13 H 1.098134 2.132427 0.000000 14 H 1.098141 2.131023 1.847893 0.000000 15 H 2.131007 1.098140 3.120522 2.512278 0.000000 16 H 2.132448 1.098140 2.516850 3.120550 1.847900 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9667875 2.9128119 2.0125138 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0276369632 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.818049823792E-01 A.U. after 10 cycles Convg = 0.2522D-08 -V/T = 1.0016 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=4.21D-02 Max=2.85D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.97D-03 Max=3.22D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.88D-04 Max=3.08D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.08D-05 Max=2.70D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.12D-06 Max=2.89D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.04D-07 Max=2.34D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.67D-08 Max=3.99D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.91D-09 Max=3.70D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001780852 0.000489464 0.000010792 2 1 0.000258039 0.000030436 -0.000004417 3 6 0.001776909 0.000487026 -0.000006169 4 1 0.000258868 0.000030262 0.000004440 5 6 0.000623304 0.000559955 -0.000010410 6 1 0.000080986 0.000048693 -0.000000567 7 1 -0.000070449 0.000060906 -0.000006354 8 6 0.000651712 0.000569264 0.000021803 9 1 0.000083925 0.000049836 0.000001442 10 1 -0.000066825 0.000061719 0.000007794 11 6 -0.002325698 -0.001025744 -0.000000053 12 6 -0.002288176 -0.001017447 -0.000015630 13 1 -0.000181319 -0.000084956 0.000001251 14 1 -0.000206552 -0.000088632 -0.000001643 15 1 -0.000200595 -0.000087260 -0.000000045 16 1 -0.000174981 -0.000083522 -0.000002234 ------------------------------------------------------------------- Cartesian Forces: Max 0.002325698 RMS 0.000666716 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 5.80913 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952271 0.830806 0.721604 2 1 0 0.985098 1.834820 1.181984 3 6 0 0.951513 0.830945 -0.727518 4 1 0 0.980375 1.835180 -1.187701 5 6 0 0.905028 -0.255230 -1.504524 6 1 0 0.894663 -0.184951 -2.599877 7 1 0 0.876248 -1.277418 -1.105440 8 6 0 0.902393 -0.255401 1.498385 9 1 0 0.893115 -0.185382 2.593760 10 1 0 0.869542 -1.277371 1.099044 11 6 0 -1.785675 -0.523438 -0.657934 12 6 0 -1.788167 -0.516032 0.669564 13 1 0 -1.651334 -1.440331 -1.247140 14 1 0 -1.911047 0.389179 -1.255699 15 1 0 -1.915974 0.403180 1.256610 16 1 0 -1.656236 -1.426308 1.269491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105021 0.000000 3 C 1.449123 2.157566 0.000000 4 H 2.157546 2.369689 1.105029 0.000000 5 C 2.477368 3.404709 1.336292 2.115625 0.000000 6 H 3.473805 4.288371 2.130963 2.466276 1.097654 7 H 2.790785 3.863959 2.143289 3.115426 1.097709 8 C 1.336308 2.115649 2.477338 3.404654 3.002910 9 H 2.130987 2.466331 3.473791 4.288325 4.098897 10 H 2.143295 3.115439 2.790707 3.863866 2.797248 11 C 3.351633 4.077237 3.054733 3.673522 2.833466 12 C 3.053961 3.671523 3.357385 4.079517 3.471019 13 H 3.976528 4.855722 3.493353 4.202190 2.829434 14 H 3.507613 4.052139 2.944212 3.233553 2.899560 15 H 2.948885 3.235951 3.513151 4.051434 4.001926 16 H 3.492714 4.197530 3.985423 4.860742 3.953056 6 7 8 9 10 6 H 0.000000 7 H 1.851260 0.000000 8 C 4.098874 2.797339 0.000000 9 H 5.193637 3.857060 1.097650 0.000000 10 H 3.856945 2.204494 1.097714 1.851262 0.000000 11 C 3.327150 2.802603 3.456481 4.226548 3.271936 12 C 4.242220 3.290814 2.827364 3.316796 2.797768 13 H 3.144515 2.536788 3.932364 4.775106 3.447601 14 H 3.163613 3.251021 3.989474 4.797060 4.006729 15 H 4.808125 4.024947 2.904371 3.166284 3.257020 16 H 4.797922 3.475046 2.823119 3.129342 2.535900 11 12 13 14 15 11 C 0.000000 12 C 1.327520 0.000000 13 H 1.098138 2.132324 0.000000 14 H 1.098140 2.130996 1.847872 0.000000 15 H 2.130980 1.098139 3.120470 2.512353 0.000000 16 H 2.132345 1.098144 2.516675 3.120498 1.847879 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9694526 2.8847208 1.9982603 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8813296874 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.816042904427E-01 A.U. after 10 cycles Convg = 0.2459D-08 -V/T = 1.0016 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=4.19D-02 Max=2.85D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.98D-03 Max=3.18D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.86D-04 Max=3.06D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.05D-05 Max=2.69D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.10D-06 Max=2.87D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.00D-07 Max=2.33D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.62D-08 Max=4.04D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.88D-09 Max=3.69D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001730582 0.000470683 0.000010772 2 1 0.000251646 0.000027958 -0.000004496 3 6 0.001727455 0.000468409 -0.000006765 4 1 0.000252598 0.000027767 0.000004503 5 6 0.000578109 0.000547078 -0.000011035 6 1 0.000075127 0.000047512 -0.000000641 7 1 -0.000071170 0.000060764 -0.000006676 8 6 0.000604919 0.000555702 0.000021423 9 1 0.000077833 0.000048569 0.000001437 10 1 -0.000067635 0.000061485 0.000007985 11 6 -0.002229817 -0.000994891 -0.000000080 12 6 -0.002195201 -0.000986841 -0.000014025 13 1 -0.000172819 -0.000082228 0.000001233 14 1 -0.000200089 -0.000086236 -0.000001500 15 1 -0.000194554 -0.000084894 -0.000000063 16 1 -0.000166984 -0.000080838 -0.000002071 ------------------------------------------------------------------- Cartesian Forces: Max 0.002229817 RMS 0.000642418 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 5.95040 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.960025 0.832910 0.721623 2 1 0 0.998570 1.836781 1.181897 3 6 0 0.959255 0.833041 -0.727518 4 1 0 0.993899 1.837143 -1.187617 5 6 0 0.907562 -0.252771 -1.504611 6 1 0 0.898588 -0.182377 -2.599972 7 1 0 0.872359 -1.274791 -1.105604 8 6 0 0.905045 -0.252903 1.498516 9 1 0 0.897181 -0.182752 2.593897 10 1 0 0.865840 -1.274692 1.099279 11 6 0 -1.795610 -0.527891 -0.657924 12 6 0 -1.797951 -0.520450 0.669493 13 1 0 -1.660436 -1.444704 -1.247075 14 1 0 -1.921681 0.384570 -1.255777 15 1 0 -1.926321 0.398641 1.256605 16 1 0 -1.665034 -1.430610 1.269386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105032 0.000000 3 C 1.449140 2.157523 0.000000 4 H 2.157505 2.369519 1.105039 0.000000 5 C 2.477413 3.404679 1.336239 2.115580 0.000000 6 H 3.473841 4.288301 2.130924 2.466230 1.097656 7 H 2.790850 3.863997 2.143234 3.115385 1.097711 8 C 1.336254 2.115602 2.477385 3.404629 3.003128 9 H 2.130946 2.466280 3.473828 4.288261 4.099119 10 H 2.143240 3.115398 2.790779 3.863911 2.797554 11 C 3.368747 4.096835 3.073477 3.695311 2.845998 12 C 3.072577 3.693186 3.374279 4.098967 3.481118 13 H 3.991254 4.872202 3.510106 4.221320 2.842822 14 H 3.523542 4.071736 2.963103 3.258101 2.910796 15 H 2.967455 3.260186 3.528738 4.070773 4.009931 16 H 3.509202 4.216429 3.999829 4.876986 3.962400 6 7 8 9 10 6 H 0.000000 7 H 1.851267 0.000000 8 C 4.099099 2.797636 0.000000 9 H 5.193869 3.857392 1.097653 0.000000 10 H 3.857289 2.204893 1.097715 1.851268 0.000000 11 C 3.339107 2.806481 3.466899 4.236104 3.275483 12 C 4.251472 3.294018 2.839903 3.328829 2.801674 13 H 3.157911 2.542427 3.942125 4.784034 3.452006 14 H 3.175249 3.253104 3.997860 4.804979 4.008704 15 H 4.815690 4.026539 2.915418 3.177818 3.258980 16 H 4.806472 3.478968 2.836335 3.142677 2.541371 11 12 13 14 15 11 C 0.000000 12 C 1.327440 0.000000 13 H 1.098142 2.132226 0.000000 14 H 1.098139 2.130971 1.847855 0.000000 15 H 2.130955 1.098138 3.120421 2.512426 0.000000 16 H 2.132246 1.098148 2.516504 3.120448 1.847862 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9722120 2.8571062 1.9841471 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.7365437527 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.814105914801E-01 A.U. after 10 cycles Convg = 0.2135D-08 -V/T = 1.0016 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=4.18D-02 Max=2.85D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.98D-03 Max=3.14D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.84D-04 Max=3.04D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.03D-05 Max=2.67D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.08D-06 Max=2.86D-05 LinEq1: Iter= 6 NonCon= 45 RMS=4.97D-07 Max=2.32D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.57D-08 Max=4.08D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.85D-09 Max=3.67D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001682971 0.000452916 0.000010785 2 1 0.000245475 0.000025599 -0.000004549 3 6 0.001680549 0.000450785 -0.000007330 4 1 0.000246529 0.000025388 0.000004542 5 6 0.000538373 0.000534886 -0.000011135 6 1 0.000069989 0.000046347 -0.000000673 7 1 -0.000071535 0.000060652 -0.000006888 8 6 0.000563724 0.000542876 0.000020624 9 1 0.000072483 0.000047326 0.000001399 10 1 -0.000068087 0.000061285 0.000008078 11 6 -0.002142363 -0.000965690 -0.000000103 12 6 -0.002110363 -0.000957862 -0.000012590 13 1 -0.000164817 -0.000079595 0.000001212 14 1 -0.000194323 -0.000083992 -0.000001359 15 1 -0.000189173 -0.000082677 -0.000000092 16 1 -0.000159432 -0.000078243 -0.000001921 ------------------------------------------------------------------- Cartesian Forces: Max 0.002142363 RMS 0.000620054 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 = 0.14128 NET REACTION COORDINATE UP TO THIS POINT = 6.09168 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967829 0.835008 0.721639 2 1 0 1.012169 1.838699 1.181809 3 6 0 0.967050 0.835130 -0.727517 4 1 0 1.007559 1.839062 -1.187534 5 6 0 0.910008 -0.250286 -1.504704 6 1 0 0.902379 -0.179779 -2.600070 7 1 0 0.868319 -1.272096 -1.105781 8 6 0 0.907607 -0.250380 1.498649 9 1 0 0.901105 -0.180102 2.594034 10 1 0 0.861988 -1.271948 1.099523 11 6 0 -1.805494 -0.532365 -0.657914 12 6 0 -1.807690 -0.524887 0.669427 13 1 0 -1.669420 -1.449086 -1.247009 14 1 0 -1.932381 0.379927 -1.255852 15 1 0 -1.936744 0.394069 1.256599 16 1 0 -1.673726 -1.434920 1.269286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105043 0.000000 3 C 1.449157 2.157479 0.000000 4 H 2.157462 2.369348 1.105050 0.000000 5 C 2.477460 3.404651 1.336189 2.115535 0.000000 6 H 3.473877 4.288230 2.130886 2.466179 1.097659 7 H 2.790923 3.864041 2.143183 3.115346 1.097713 8 C 1.336203 2.115555 2.477435 3.404606 3.003354 9 H 2.130906 2.466226 3.473866 4.288194 4.099348 10 H 2.143190 3.115357 2.790859 3.863962 2.797874 11 C 3.385882 4.116522 3.092230 3.717180 2.858421 12 C 3.091205 3.714927 3.391206 4.118517 3.491150 13 H 4.005963 4.888722 3.526824 4.240480 2.856042 14 H 3.539603 4.091526 2.982121 3.282832 2.922032 15 H 2.986161 3.284607 3.544471 4.090319 4.017958 16 H 3.525664 4.235360 4.014231 4.893283 3.971658 6 7 8 9 10 6 H 0.000000 7 H 1.851274 0.000000 8 C 4.099330 2.797947 0.000000 9 H 5.194104 3.857740 1.097656 0.000000 10 H 3.857649 2.205314 1.097717 1.851275 0.000000 11 C 3.350949 2.810171 3.477240 4.245578 3.278877 12 C 4.260655 3.297076 2.852333 3.340742 2.805399 13 H 3.171129 2.547820 3.951785 4.792862 3.456243 14 H 3.186857 3.255092 4.006257 4.812889 4.010609 15 H 4.823257 4.028067 2.926472 3.189325 3.260857 16 H 4.814936 3.482736 2.849390 3.155833 2.546611 11 12 13 14 15 11 C 0.000000 12 C 1.327364 0.000000 13 H 1.098146 2.132132 0.000000 14 H 1.098138 2.130947 1.847841 0.000000 15 H 2.130931 1.098138 3.120374 2.512494 0.000000 16 H 2.132152 1.098152 2.516339 3.120400 1.847848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9750634 2.8299497 1.9701729 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5932315516 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.812233546142E-01 A.U. after 10 cycles Convg = 0.2164D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=4.17D-02 Max=2.84D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.98D-03 Max=3.09D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.82D-04 Max=3.02D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.00D-05 Max=2.65D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.05D-06 Max=2.84D-05 LinEq1: Iter= 6 NonCon= 45 RMS=4.94D-07 Max=2.33D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.52D-08 Max=4.13D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.81D-09 Max=3.66D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001637717 0.000436041 0.000010820 2 1 0.000239497 0.000023354 -0.000004580 3 6 0.001635900 0.000434033 -0.000007859 4 1 0.000240633 0.000023122 0.000004561 5 6 0.000503373 0.000523297 -0.000010853 6 1 0.000065461 0.000045205 -0.000000674 7 1 -0.000071580 0.000060553 -0.000007014 8 6 0.000527389 0.000530699 0.000019536 9 1 0.000067765 0.000046114 0.000001337 10 1 -0.000068219 0.000061102 0.000008098 11 6 -0.002062255 -0.000937942 -0.000000129 12 6 -0.002032612 -0.000930321 -0.000011301 13 1 -0.000157250 -0.000077044 0.000001190 14 1 -0.000189172 -0.000081888 -0.000001219 15 1 -0.000184376 -0.000080598 -0.000000129 16 1 -0.000152272 -0.000075728 -0.000001786 ------------------------------------------------------------------- Cartesian Forces: Max 0.002062255 RMS 0.000599367 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 6.23294 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975677 0.837097 0.721654 2 1 0 1.025882 1.840571 1.181721 3 6 0 0.974890 0.837211 -0.727517 4 1 0 1.021337 1.840935 -1.187451 5 6 0 0.912375 -0.247775 -1.504800 6 1 0 0.906048 -0.177161 -2.600170 7 1 0 0.864147 -1.269336 -1.105966 8 6 0 0.910088 -0.247834 1.498784 9 1 0 0.904903 -0.177433 2.594170 10 1 0 0.858006 -1.269141 1.099773 11 6 0 -1.815331 -0.536855 -0.657904 12 6 0 -1.817388 -0.529341 0.669364 13 1 0 -1.678276 -1.453471 -1.246943 14 1 0 -1.943157 0.375253 -1.255923 15 1 0 -1.947254 0.389466 1.256592 16 1 0 -1.682305 -1.439234 1.269193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105053 0.000000 3 C 1.449172 2.157434 0.000000 4 H 2.157419 2.369176 1.105060 0.000000 5 C 2.477509 3.404625 1.336141 2.115489 0.000000 6 H 3.473914 4.288158 2.130849 2.466126 1.097662 7 H 2.791003 3.864091 2.143136 3.115307 1.097716 8 C 1.336155 2.115508 2.477487 3.404584 3.003585 9 H 2.130868 2.466169 3.473904 4.288126 4.099581 10 H 2.143142 3.115318 2.790944 3.864019 2.798204 11 C 3.403036 4.136287 3.110987 3.739117 2.870746 12 C 3.109839 3.736733 3.408161 4.138156 3.501125 13 H 4.020640 4.905262 3.543490 4.259644 2.869088 14 H 3.555799 4.111503 3.001270 3.307739 2.933286 15 H 3.005005 3.309206 3.560350 4.110066 4.026021 16 H 3.542083 4.254298 4.028615 4.909612 3.980826 6 7 8 9 10 6 H 0.000000 7 H 1.851282 0.000000 8 C 4.099565 2.798267 0.000000 9 H 5.194340 3.858099 1.097659 0.000000 10 H 3.858018 2.205748 1.097720 1.851283 0.000000 11 C 3.362689 2.813697 3.487513 4.254979 3.282134 12 C 4.269776 3.300003 2.864666 3.352549 2.808966 13 H 3.184167 2.552978 3.961340 4.801587 3.460316 14 H 3.198457 3.257010 4.014681 4.820801 4.012462 15 H 4.830839 4.029551 2.937552 3.200826 3.262675 16 H 4.823314 3.486354 2.862280 3.168809 2.551630 11 12 13 14 15 11 C 0.000000 12 C 1.327292 0.000000 13 H 1.098151 2.132042 0.000000 14 H 1.098138 2.130924 1.847830 0.000000 15 H 2.130909 1.098138 3.120330 2.512559 0.000000 16 H 2.132062 1.098156 2.516179 3.120355 1.847837 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9780035 2.8032358 1.9563366 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.4513528193 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.810421327012E-01 A.U. after 10 cycles Convg = 0.2362D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=2.84D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.98D-03 Max=3.03D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.80D-04 Max=3.00D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.98D-05 Max=2.63D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.03D-06 Max=2.82D-05 LinEq1: Iter= 6 NonCon= 45 RMS=4.91D-07 Max=2.34D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.47D-08 Max=4.18D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.78D-09 Max=3.71D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001594558 0.000419956 0.000010867 2 1 0.000233689 0.000021219 -0.000004593 3 6 0.001593254 0.000418053 -0.000008348 4 1 0.000234889 0.000020966 0.000004565 5 6 0.000472486 0.000512238 -0.000010305 6 1 0.000061453 0.000044091 -0.000000653 7 1 -0.000071341 0.000060454 -0.000007074 8 6 0.000495275 0.000519096 0.000018266 9 1 0.000063587 0.000044936 0.000001260 10 1 -0.000068065 0.000060922 0.000008063 11 6 -0.001988550 -0.000911477 -0.000000160 12 6 -0.001961053 -0.000904055 -0.000010138 13 1 -0.000150066 -0.000074564 0.000001169 14 1 -0.000184566 -0.000079911 -0.000001079 15 1 -0.000180096 -0.000078646 -0.000000175 16 1 -0.000145456 -0.000073279 -0.000001666 ------------------------------------------------------------------- Cartesian Forces: Max 0.001988550 RMS 0.000580138 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 = 0.14126 NET REACTION COORDINATE UP TO THIS POINT = 6.37420 # 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 0.983564 0.839176 0.721668 2 1 0 1.039693 1.842395 1.181633 3 6 0 0.982771 0.839283 -0.727518 4 1 0 1.035220 1.842759 -1.187369 5 6 0 0.914672 -0.245241 -1.504898 6 1 0 0.909609 -0.174526 -2.600270 7 1 0 0.859858 -1.266510 -1.106157 8 6 0 0.912497 -0.245266 1.498919 9 1 0 0.908586 -0.174749 2.594305 10 1 0 0.853909 -1.266269 1.100025 11 6 0 -1.825126 -0.541359 -0.657895 12 6 0 -1.827050 -0.533807 0.669306 13 1 0 -1.686999 -1.457855 -1.246878 14 1 0 -1.954021 0.370549 -1.255991 15 1 0 -1.957860 0.384833 1.256585 16 1 0 -1.690762 -1.443546 1.269104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105064 0.000000 3 C 1.449186 2.157390 0.000000 4 H 2.157376 2.369007 1.105070 0.000000 5 C 2.477560 3.404601 1.336095 2.115444 0.000000 6 H 3.473951 4.288086 2.130813 2.466071 1.097664 7 H 2.791086 3.864145 2.143091 3.115269 1.097720 8 C 1.336108 2.115461 2.477540 3.404564 3.003818 9 H 2.130830 2.466110 3.473942 4.288058 4.099814 10 H 2.143097 3.115279 2.791033 3.864079 2.798538 11 C 3.420206 4.156119 3.129745 3.761109 2.882984 12 C 3.128478 3.758594 3.425140 4.157872 3.511051 13 H 4.035273 4.921805 3.560091 4.278793 2.881961 14 H 3.572135 4.131666 3.020553 3.332817 2.944580 15 H 3.023994 3.333981 3.576381 4.130011 4.034133 16 H 3.558444 4.273223 4.042967 4.925955 3.989901 6 7 8 9 10 6 H 0.000000 7 H 1.851291 0.000000 8 C 4.099800 2.798594 0.000000 9 H 5.194576 3.858464 1.097661 0.000000 10 H 3.858393 2.206191 1.097723 1.851291 0.000000 11 C 3.374339 2.817077 3.497727 4.264316 3.285271 12 C 4.278845 3.302817 2.876914 3.364261 2.812394 13 H 3.197026 2.557909 3.970788 4.810210 3.464228 14 H 3.210073 3.258884 4.023143 4.828732 4.014281 15 H 4.838449 4.031008 2.948678 3.212342 3.264459 16 H 4.831604 3.489824 2.875003 3.181605 2.556435 11 12 13 14 15 11 C 0.000000 12 C 1.327223 0.000000 13 H 1.098156 2.131957 0.000000 14 H 1.098138 2.130903 1.847821 0.000000 15 H 2.130888 1.098139 3.120287 2.512619 0.000000 16 H 2.131976 1.098161 2.516026 3.120312 1.847828 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9810291 2.7769468 1.9426356 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.3108494145 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.808665175359E-01 A.U. after 10 cycles Convg = 0.2309D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=4.15D-02 Max=2.84D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.98D-03 Max=2.97D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.78D-04 Max=2.99D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.95D-05 Max=2.62D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.01D-06 Max=2.80D-05 LinEq1: Iter= 6 NonCon= 45 RMS=4.88D-07 Max=2.36D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.42D-08 Max=4.22D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.75D-09 Max=3.78D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001553256 0.000404572 0.000010921 2 1 0.000228030 0.000019189 -0.000004594 3 6 0.001552387 0.000402759 -0.000008797 4 1 0.000229278 0.000018913 0.000004556 5 6 0.000445166 0.000501643 -0.000009576 6 1 0.000057888 0.000043007 -0.000000616 7 1 -0.000070849 0.000060347 -0.000007086 8 6 0.000466830 0.000507999 0.000016889 9 1 0.000059870 0.000043795 0.000001174 10 1 -0.000067659 0.000060740 0.000007988 11 6 -0.001920438 -0.000886148 -0.000000201 12 6 -0.001894891 -0.000878918 -0.000009081 13 1 -0.000143214 -0.000072143 0.000001151 14 1 -0.000180441 -0.000078054 -0.000000938 15 1 -0.000176273 -0.000076813 -0.000000228 16 1 -0.000138941 -0.000070889 -0.000001561 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920438 RMS 0.000562177 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 6.51547 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991485 0.841244 0.721680 2 1 0 1.053590 1.844167 1.181546 3 6 0 0.990689 0.841343 -0.727518 4 1 0 1.049194 1.844532 -1.187290 5 6 0 0.916908 -0.242685 -1.504998 6 1 0 0.913072 -0.171875 -2.600371 7 1 0 0.855469 -1.263618 -1.106352 8 6 0 0.914842 -0.242677 1.499052 9 1 0 0.912167 -0.172052 2.594438 10 1 0 0.849711 -1.263334 1.100278 11 6 0 -1.834884 -0.545873 -0.657885 12 6 0 -1.836681 -0.538284 0.669250 13 1 0 -1.695581 -1.462232 -1.246814 14 1 0 -1.964983 0.365816 -1.256055 15 1 0 -1.968575 0.380173 1.256576 16 1 0 -1.699089 -1.447850 1.269021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105074 0.000000 3 C 1.449199 2.157345 0.000000 4 H 2.157332 2.368840 1.105080 0.000000 5 C 2.477611 3.404578 1.336052 2.115399 0.000000 6 H 3.473987 4.288014 2.130777 2.466014 1.097666 7 H 2.791173 3.864202 2.143048 3.115233 1.097723 8 C 1.336064 2.115415 2.477593 3.404545 3.004051 9 H 2.130794 2.466051 3.473979 4.287990 4.100047 10 H 2.143055 3.115242 2.791125 3.864142 2.798875 11 C 3.437390 4.176012 3.148504 3.783148 2.895148 12 C 3.147120 3.780501 3.442143 4.177658 3.520935 13 H 4.049851 4.938335 3.576614 4.297909 2.894659 14 H 3.588616 4.152012 3.039979 3.358064 2.955933 15 H 3.043132 3.358928 3.592569 4.150152 4.042308 16 H 3.574733 4.292117 4.057274 4.942297 3.998880 6 7 8 9 10 6 H 0.000000 7 H 1.851300 0.000000 8 C 4.100035 2.798924 0.000000 9 H 5.194810 3.858832 1.097664 0.000000 10 H 3.858769 2.206638 1.097726 1.851300 0.000000 11 C 3.385910 2.820333 3.507891 4.273598 3.288303 12 C 4.287869 3.305532 2.889088 3.375891 2.815703 13 H 3.209705 2.562622 3.980126 4.818728 3.467985 14 H 3.221723 3.260738 4.031658 4.836692 4.016085 15 H 4.846100 4.032456 2.959870 3.223896 3.266233 16 H 4.839803 3.493151 2.887557 3.194221 2.561035 11 12 13 14 15 11 C 0.000000 12 C 1.327158 0.000000 13 H 1.098161 2.131875 0.000000 14 H 1.098139 2.130882 1.847815 0.000000 15 H 2.130867 1.098139 3.120247 2.512675 0.000000 16 H 2.131894 1.098166 2.515879 3.120271 1.847822 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9841365 2.7510653 1.9290667 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.1716599703 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.806961493531E-01 A.U. after 10 cycles Convg = 0.2293D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=2.83D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.98D-03 Max=2.89D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.76D-04 Max=2.97D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.93D-05 Max=2.59D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.99D-06 Max=2.77D-05 LinEq1: Iter= 6 NonCon= 45 RMS=4.86D-07 Max=2.37D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.38D-08 Max=4.27D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.72D-09 Max=3.85D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001513604 0.000389818 0.000010976 2 1 0.000222506 0.000017256 -0.000004584 3 6 0.001513096 0.000388077 -0.000009209 4 1 0.000223786 0.000016959 0.000004539 5 6 0.000420944 0.000491451 -0.000008732 6 1 0.000054703 0.000041954 -0.000000570 7 1 -0.000070135 0.000060224 -0.000007061 8 6 0.000441570 0.000497343 0.000015463 9 1 0.000056549 0.000042691 0.000001082 10 1 -0.000067031 0.000060546 0.000007886 11 6 -0.001857204 -0.000861823 -0.000000254 12 6 -0.001833447 -0.000854784 -0.000008116 13 1 -0.000136654 -0.000069769 0.000001137 14 1 -0.000176744 -0.000076307 -0.000000796 15 1 -0.000172856 -0.000075091 -0.000000289 16 1 -0.000132688 -0.000068544 -0.000001473 ------------------------------------------------------------------- Cartesian Forces: Max 0.001857204 RMS 0.000545322 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 = 0.14126 NET REACTION COORDINATE UP TO THIS POINT = 6.65673 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.999435 0.843298 0.721692 2 1 0 1.067562 1.845886 1.181459 3 6 0 0.998638 0.843389 -0.727519 4 1 0 1.063246 1.846251 -1.187212 5 6 0 0.919088 -0.240108 -1.505098 6 1 0 0.916448 -0.169212 -2.600471 7 1 0 0.850994 -1.260660 -1.106549 8 6 0 0.917129 -0.240069 1.499185 9 1 0 0.915656 -0.169344 2.594569 10 1 0 0.845428 -1.260335 1.100531 11 6 0 -1.844608 -0.550395 -0.657875 12 6 0 -1.846284 -0.542769 0.669198 13 1 0 -1.704014 -1.466597 -1.246752 14 1 0 -1.976055 0.361056 -1.256115 15 1 0 -1.979409 0.375485 1.256566 16 1 0 -1.707278 -1.452143 1.268943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105084 0.000000 3 C 1.449211 2.157301 0.000000 4 H 2.157290 2.368675 1.105090 0.000000 5 C 2.477663 3.404556 1.336010 2.115354 0.000000 6 H 3.474022 4.287943 2.130743 2.465957 1.097669 7 H 2.791261 3.864261 2.143009 3.115197 1.097727 8 C 1.336022 2.115369 2.477647 3.404527 3.004283 9 H 2.130759 2.465990 3.474015 4.287922 4.100279 10 H 2.143015 3.115206 2.791218 3.864206 2.799212 11 C 3.454587 4.195956 3.167260 3.805223 2.907246 12 C 3.165763 3.802444 3.459166 4.197503 3.530785 13 H 4.064360 4.954834 3.593044 4.316970 2.907177 14 H 3.605249 4.172540 3.059552 3.383474 2.967362 15 H 3.062427 3.384044 3.608919 4.170486 4.050559 16 H 3.590937 4.310961 4.071524 4.958619 4.007759 6 7 8 9 10 6 H 0.000000 7 H 1.851309 0.000000 8 C 4.100268 2.799255 0.000000 9 H 5.195040 3.859200 1.097666 0.000000 10 H 3.859146 2.207087 1.097730 1.851309 0.000000 11 C 3.397412 2.823483 3.518011 4.282832 3.291247 12 C 4.296855 3.308164 2.901199 3.387449 2.818912 13 H 3.222201 2.567125 3.989352 4.827139 3.471589 14 H 3.233426 3.262596 4.040240 4.844696 4.017892 15 H 4.853804 4.033914 2.971145 3.235505 3.268021 16 H 4.847908 3.496339 2.899939 3.206655 2.565436 11 12 13 14 15 11 C 0.000000 12 C 1.327096 0.000000 13 H 1.098166 2.131798 0.000000 14 H 1.098140 2.130862 1.847812 0.000000 15 H 2.130847 1.098141 3.120209 2.512725 0.000000 16 H 2.131816 1.098170 2.515739 3.120233 1.847818 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9873215 2.7255779 1.9156282 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.0337407220 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.805307330884E-01 A.U. after 10 cycles Convg = 0.3013D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=4.13D-02 Max=2.83D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.98D-03 Max=2.80D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.74D-04 Max=2.95D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.91D-05 Max=2.59D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.97D-06 Max=2.74D-05 LinEq1: Iter= 6 NonCon= 45 RMS=4.83D-07 Max=2.38D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.34D-08 Max=4.31D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.70D-09 Max=3.91D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001475424 0.000375632 0.000011028 2 1 0.000217103 0.000015421 -0.000004565 3 6 0.001475210 0.000373954 -0.000009580 4 1 0.000218402 0.000015102 0.000004513 5 6 0.000399415 0.000481607 -0.000007824 6 1 0.000051844 0.000040933 -0.000000518 7 1 -0.000069227 0.000060077 -0.000007008 8 6 0.000419081 0.000487073 0.000014031 9 1 0.000053570 0.000041623 0.000000989 10 1 -0.000066212 0.000060333 0.000007764 11 6 -0.001798242 -0.000838394 -0.000000323 12 6 -0.001776131 -0.000831546 -0.000007227 13 1 -0.000130349 -0.000067434 0.000001128 14 1 -0.000173425 -0.000074667 -0.000000651 15 1 -0.000169797 -0.000073475 -0.000000358 16 1 -0.000126666 -0.000066238 -0.000001401 ------------------------------------------------------------------- Cartesian Forces: Max 0.001798242 RMS 0.000529432 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 = 0.14126 NET REACTION COORDINATE UP TO THIS POINT = 6.79799 # 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 1.007413 0.845338 0.721702 2 1 0 1.081596 1.847551 1.181374 3 6 0 1.006615 0.845422 -0.727520 4 1 0 1.077364 1.847914 -1.187137 5 6 0 0.921220 -0.237510 -1.505197 6 1 0 0.919745 -0.166538 -2.600570 7 1 0 0.846447 -1.257638 -1.106746 8 6 0 0.919367 -0.237441 1.499315 9 1 0 0.919062 -0.166626 2.594696 10 1 0 0.841074 -1.257275 1.100782 11 6 0 -1.854303 -0.554922 -0.657865 12 6 0 -1.855862 -0.547259 0.669149 13 1 0 -1.712289 -1.470945 -1.246690 14 1 0 -1.987247 0.356269 -1.256172 15 1 0 -1.990373 0.370770 1.256555 16 1 0 -1.715321 -1.456419 1.268871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105093 0.000000 3 C 1.449222 2.157258 0.000000 4 H 2.157247 2.368515 1.105099 0.000000 5 C 2.477715 3.404536 1.335970 2.115310 0.000000 6 H 3.474057 4.287872 2.130710 2.465898 1.097671 7 H 2.791351 3.864322 2.142971 3.115163 1.097732 8 C 1.335981 2.115324 2.477700 3.404510 3.004512 9 H 2.130724 2.465929 3.474051 4.287854 4.100507 10 H 2.142977 3.115171 2.791312 3.864272 2.799548 11 C 3.471794 4.215944 3.186011 3.827326 2.919290 12 C 3.184404 3.824414 3.476207 4.217400 3.540609 13 H 4.078788 4.971288 3.609367 4.335958 2.919514 14 H 3.622038 4.193250 3.079278 3.409048 2.978887 15 H 3.081883 3.409329 3.625436 4.191013 4.058898 16 H 3.607042 4.329735 4.085704 4.974904 4.016533 6 7 8 9 10 6 H 0.000000 7 H 1.851319 0.000000 8 C 4.100498 2.799584 0.000000 9 H 5.195266 3.859567 1.097669 0.000000 10 H 3.859521 2.207535 1.097734 1.851318 0.000000 11 C 3.408854 2.826545 3.528097 4.292025 3.294115 12 C 4.305810 3.310727 2.913255 3.398943 2.822037 13 H 3.234512 2.571423 3.998461 4.835443 3.475046 14 H 3.245202 3.264483 4.048902 4.852756 4.019721 15 H 4.861573 4.035400 2.982523 3.247188 3.269845 16 H 4.855917 3.499389 2.912145 3.218905 2.569643 11 12 13 14 15 11 C 0.000000 12 C 1.327037 0.000000 13 H 1.098171 2.131724 0.000000 14 H 1.098142 2.130842 1.847810 0.000000 15 H 2.130827 1.098142 3.120173 2.512770 0.000000 16 H 2.131742 1.098175 2.515605 3.120196 1.847816 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9905796 2.7004710 1.9023177 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.8970414772 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.803700012941E-01 A.U. after 10 cycles Convg = 0.2808D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=2.83D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.98D-03 Max=2.70D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.73D-04 Max=2.94D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.89D-05 Max=2.58D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.95D-06 Max=2.66D-05 LinEq1: Iter= 6 NonCon= 45 RMS=4.81D-07 Max=2.40D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.30D-08 Max=4.35D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.67D-09 Max=3.96D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001438556 0.000361965 0.000011075 2 1 0.000211810 0.000013676 -0.000004540 3 6 0.001438577 0.000360339 -0.000009915 4 1 0.000213116 0.000013337 0.000004481 5 6 0.000380223 0.000472064 -0.000006885 6 1 0.000049267 0.000039942 -0.000000462 7 1 -0.000068153 0.000059900 -0.000006934 8 6 0.000399001 0.000477136 0.000012620 9 1 0.000050884 0.000040590 0.000000897 10 1 -0.000065225 0.000060096 0.000007628 11 6 -0.001743019 -0.000815763 -0.000000408 12 6 -0.001722431 -0.000809108 -0.000006403 13 1 -0.000124268 -0.000065127 0.000001128 14 1 -0.000170439 -0.000073127 -0.000000502 15 1 -0.000167054 -0.000071961 -0.000000434 16 1 -0.000120846 -0.000063960 -0.000001346 ------------------------------------------------------------------- Cartesian Forces: Max 0.001743019 RMS 0.000514388 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 = 0.14128 NET REACTION COORDINATE UP TO THIS POINT = 6.93926 # 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 1.015414 0.847363 0.721711 2 1 0 1.095684 1.849159 1.181291 3 6 0 1.014617 0.847439 -0.727521 4 1 0 1.091539 1.849520 -1.187063 5 6 0 0.923311 -0.234894 -1.505296 6 1 0 0.922971 -0.163853 -2.600667 7 1 0 0.841841 -1.254552 -1.106943 8 6 0 0.921562 -0.234796 1.499442 9 1 0 0.922393 -0.163900 2.594821 10 1 0 0.836660 -1.254152 1.101030 11 6 0 -1.863973 -0.559454 -0.657855 12 6 0 -1.865420 -0.551753 0.669103 13 1 0 -1.720401 -1.475272 -1.246631 14 1 0 -1.998573 0.351455 -1.256225 15 1 0 -2.001480 0.366028 1.256542 16 1 0 -1.723210 -1.460673 1.268803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105103 0.000000 3 C 1.449233 2.157215 0.000000 4 H 2.157206 2.368358 1.105108 0.000000 5 C 2.477766 3.404517 1.335932 2.115267 0.000000 6 H 3.474090 4.287803 2.130677 2.465839 1.097673 7 H 2.791442 3.864385 2.142936 3.115129 1.097736 8 C 1.335942 2.115280 2.477753 3.404494 3.004739 9 H 2.130691 2.465867 3.474085 4.287787 4.100732 10 H 2.142942 3.115137 2.791407 3.864339 2.799880 11 C 3.489012 4.235970 3.204759 3.849450 2.931288 12 C 3.203045 3.846408 3.493266 4.237342 3.550413 13 H 4.093127 4.987683 3.625573 4.354859 2.931666 14 H 3.638994 4.214146 3.099168 3.434789 2.990527 15 H 3.101512 3.434787 3.642129 4.211736 4.067341 16 H 3.623038 4.348426 4.099803 4.991139 4.025200 6 7 8 9 10 6 H 0.000000 7 H 1.851329 0.000000 8 C 4.100724 2.799911 0.000000 9 H 5.195488 3.859931 1.097671 0.000000 10 H 3.859892 2.207979 1.097738 1.851327 0.000000 11 C 3.420245 2.829535 3.538155 4.301186 3.296923 12 C 4.314741 3.313235 2.925268 3.410385 2.825095 13 H 3.246638 2.575523 4.007451 4.843636 3.478357 14 H 3.257068 3.266419 4.057657 4.860884 4.021588 15 H 4.869420 4.036932 2.994021 3.258964 3.271728 16 H 4.863828 3.502306 2.924173 3.230969 2.573661 11 12 13 14 15 11 C 0.000000 12 C 1.326981 0.000000 13 H 1.098176 2.131654 0.000000 14 H 1.098143 2.130822 1.847810 0.000000 15 H 2.130808 1.098144 3.120138 2.512811 0.000000 16 H 2.131672 1.098180 2.515478 3.120160 1.847816 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9939073 2.6757281 1.8891311 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7614952003 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.802136970934E-01 A.U. after 10 cycles Convg = 0.2672D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=4.11D-02 Max=2.82D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.98D-03 Max=2.58D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.71D-04 Max=2.93D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.87D-05 Max=2.57D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.94D-06 Max=2.27D-05 LinEq1: Iter= 6 NonCon= 45 RMS=4.78D-07 Max=2.41D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.27D-08 Max=4.38D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.65D-09 Max=4.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001402854 0.000348772 0.000011116 2 1 0.000206618 0.000012016 -0.000004511 3 6 0.001403060 0.000347189 -0.000010216 4 1 0.000207920 0.000011656 0.000004445 5 6 0.000363060 0.000462778 -0.000005938 6 1 0.000046931 0.000038979 -0.000000405 7 1 -0.000066933 0.000059695 -0.000006845 8 6 0.000381014 0.000467488 0.000011248 9 1 0.000048453 0.000039590 0.000000807 10 1 -0.000064094 0.000059835 0.000007485 11 6 -0.001691066 -0.000793844 -0.000000512 12 6 -0.001671891 -0.000787384 -0.000005632 13 1 -0.000118385 -0.000062840 0.000001137 14 1 -0.000167746 -0.000071684 -0.000000348 15 1 -0.000164589 -0.000070544 -0.000000520 16 1 -0.000115205 -0.000061702 -0.000001310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001691066 RMS 0.000500085 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 7.08053 # 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 1.023434 0.849370 0.721720 2 1 0 1.109814 1.850710 1.181208 3 6 0 1.022639 0.849439 -0.727523 4 1 0 1.105758 1.851068 -1.186993 5 6 0 0.925366 -0.232259 -1.505394 6 1 0 0.926135 -0.161159 -2.600763 7 1 0 0.837189 -1.251403 -1.107139 8 6 0 0.923718 -0.232134 1.499567 9 1 0 0.925658 -0.161166 2.594942 10 1 0 0.832199 -1.250969 1.101275 11 6 0 -1.873619 -0.563987 -0.657846 12 6 0 -1.874959 -0.556249 0.669059 13 1 0 -1.728340 -1.479572 -1.246573 14 1 0 -2.010042 0.346615 -1.256274 15 1 0 -2.012738 0.361260 1.256528 16 1 0 -1.730936 -1.464902 1.268740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105112 0.000000 3 C 1.449243 2.157174 0.000000 4 H 2.157165 2.368204 1.105117 0.000000 5 C 2.477816 3.404499 1.335895 2.115224 0.000000 6 H 3.474123 4.287734 2.130645 2.465780 1.097675 7 H 2.791534 3.864448 2.142903 3.115097 1.097741 8 C 1.335905 2.115236 2.477805 3.404479 3.004962 9 H 2.130658 2.465806 3.474119 4.287721 4.100952 10 H 2.142909 3.115104 2.791502 3.864407 2.800209 11 C 3.506237 4.256026 3.223498 3.871586 2.943247 12 C 3.221680 3.868413 3.510338 4.257320 3.560202 13 H 4.107361 5.004001 3.641647 4.373652 2.943627 14 H 3.656118 4.235225 3.119225 3.460692 3.002296 15 H 3.121316 3.460414 3.659001 4.232651 4.075897 16 H 3.638907 4.367013 4.113808 5.007306 4.033754 6 7 8 9 10 6 H 0.000000 7 H 1.851338 0.000000 8 C 4.100945 2.800235 0.000000 9 H 5.195705 3.860291 1.097673 0.000000 10 H 3.860258 2.208420 1.097742 1.851337 0.000000 11 C 3.431591 2.832470 3.548190 4.310319 3.299682 12 C 4.323651 3.315700 2.937242 3.421779 2.828100 13 H 3.258571 2.579427 4.016317 4.851715 3.481524 14 H 3.269039 3.268428 4.066517 4.869091 4.023511 15 H 4.877355 4.038525 3.005655 3.270849 3.273691 16 H 4.871635 3.505089 2.936016 3.242844 2.577493 11 12 13 14 15 11 C 0.000000 12 C 1.326928 0.000000 13 H 1.098181 2.131588 0.000000 14 H 1.098145 2.130802 1.847812 0.000000 15 H 2.130789 1.098146 3.120105 2.512846 0.000000 16 H 2.131605 1.098185 2.515357 3.120127 1.847817 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9972994 2.6513423 1.8760688 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.6270840555 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.800616449014E-01 A.U. after 10 cycles Convg = 0.2506D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=4.11D-02 Max=2.82D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.98D-03 Max=2.46D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.69D-04 Max=2.91D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.85D-05 Max=2.57D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.92D-06 Max=2.55D-05 LinEq1: Iter= 6 NonCon= 45 RMS=4.76D-07 Max=2.42D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.24D-08 Max=4.41D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.63D-09 Max=4.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001368207 0.000336023 0.000011146 2 1 0.000201519 0.000010443 -0.000004476 3 6 0.001368549 0.000334475 -0.000010480 4 1 0.000202809 0.000010065 0.000004403 5 6 0.000347661 0.000453710 -0.000005006 6 1 0.000044806 0.000038044 -0.000000348 7 1 -0.000065591 0.000059449 -0.000006744 8 6 0.000364846 0.000458087 0.000009932 9 1 0.000046243 0.000038620 0.000000720 10 1 -0.000062842 0.000059538 0.000007334 11 6 -0.001641991 -0.000772568 -0.000000638 12 6 -0.001624135 -0.000766306 -0.000004905 13 1 -0.000112680 -0.000060565 0.000001156 14 1 -0.000165311 -0.000070335 -0.000000188 15 1 -0.000162367 -0.000069223 -0.000000614 16 1 -0.000109724 -0.000059457 -0.000001292 ------------------------------------------------------------------- Cartesian Forces: Max 0.001641991 RMS 0.000486434 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 = 0.14128 NET REACTION COORDINATE UP TO THIS POINT = 7.22181 # 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 1.031472 0.851360 0.721727 2 1 0 1.123981 1.852202 1.181128 3 6 0 1.030680 0.851421 -0.727525 4 1 0 1.120014 1.852557 -1.186924 5 6 0 0.927391 -0.229607 -1.505490 6 1 0 0.929241 -0.158458 -2.600857 7 1 0 0.832500 -1.248191 -1.107334 8 6 0 0.925843 -0.229456 1.499690 9 1 0 0.928864 -0.158425 2.595060 10 1 0 0.827701 -1.247726 1.101516 11 6 0 -1.883246 -0.568520 -0.657836 12 6 0 -1.884484 -0.560744 0.669018 13 1 0 -1.736099 -1.483843 -1.246517 14 1 0 -2.021666 0.341747 -1.256320 15 1 0 -2.024160 0.356464 1.256512 16 1 0 -1.738491 -1.469101 1.268682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105121 0.000000 3 C 1.449253 2.157133 0.000000 4 H 2.157125 2.368055 1.105125 0.000000 5 C 2.477866 3.404481 1.335859 2.115182 0.000000 6 H 3.474154 4.287666 2.130614 2.465721 1.097677 7 H 2.791625 3.864512 2.142872 3.115066 1.097746 8 C 1.335869 2.115193 2.477856 3.404464 3.005180 9 H 2.130626 2.465745 3.474151 4.287656 4.101168 10 H 2.142878 3.115072 2.791596 3.864474 2.800533 11 C 3.523469 4.276107 3.242229 3.893728 2.955175 12 C 3.240311 3.890427 3.527424 4.277330 3.569983 13 H 4.121481 5.020230 3.657577 4.392322 2.955394 14 H 3.673422 4.256491 3.139460 3.486763 3.014211 15 H 3.141307 3.486217 3.676062 4.253764 4.084580 16 H 3.654640 4.385483 4.127708 5.023392 4.042191 6 7 8 9 10 6 H 0.000000 7 H 1.851348 0.000000 8 C 4.101163 2.800555 0.000000 9 H 5.195917 3.860647 1.097675 0.000000 10 H 3.860619 2.208855 1.097747 1.851347 0.000000 11 C 3.442901 2.835362 3.558211 4.319429 3.302404 12 C 4.332547 3.318134 2.949187 3.433136 2.831068 13 H 3.270309 2.583139 4.025056 4.859678 3.484549 14 H 3.281134 3.270530 4.075497 4.877389 4.025507 15 H 4.885388 4.040197 3.017442 3.282860 3.275754 16 H 4.879335 3.507741 2.947671 3.254525 2.581142 11 12 13 14 15 11 C 0.000000 12 C 1.326877 0.000000 13 H 1.098187 2.131526 0.000000 14 H 1.098148 2.130783 1.847815 0.000000 15 H 2.130770 1.098148 3.120074 2.512876 0.000000 16 H 2.131542 1.098190 2.515243 3.120095 1.847820 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0007523 2.6272990 1.8631268 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4937462551 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.799136393574E-01 A.U. after 10 cycles Convg = 0.2714D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=4.11D-02 Max=2.81D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.98D-03 Max=2.54D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.68D-04 Max=2.90D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.83D-05 Max=2.56D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.90D-06 Max=2.69D-05 LinEq1: Iter= 6 NonCon= 45 RMS=4.74D-07 Max=2.43D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.22D-08 Max=4.43D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.61D-09 Max=4.08D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.92 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 0.001334500 0.000323683 0.000011171 2 1 0.000196507 0.000008945 -0.000004438 3 6 0.001334940 0.000322163 -0.000010716 4 1 0.000197776 0.000008552 0.000004360 5 6 0.000333790 0.000444827 -0.000004092 6 1 0.000042864 0.000037134 -0.000000292 7 1 -0.000064145 0.000059170 -0.000006635 8 6 0.000350260 0.000448897 0.000008670 9 1 0.000044223 0.000037679 0.000000637 10 1 -0.000061485 0.000059213 0.000007181 11 6 -0.001595439 -0.000751870 -0.000000788 12 6 -0.001578815 -0.000745810 -0.000004211 13 1 -0.000107132 -0.000058294 0.000001189 14 1 -0.000163100 -0.000069079 -0.000000019 15 1 -0.000160357 -0.000067995 -0.000000720 16 1 -0.000104386 -0.000057215 -0.000001295 ------------------------------------------------------------------- Cartesian Forces: Max 0.001595439 RMS 0.000473358 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 = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 7.36307 # 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 1.039524 0.853330 0.721734 2 1 0 1.138172 1.853635 1.181048 3 6 0 1.038735 0.853384 -0.727527 4 1 0 1.134297 1.853985 -1.186859 5 6 0 0.929389 -0.226939 -1.505585 6 1 0 0.932296 -0.155749 -2.600949 7 1 0 0.827787 -1.244920 -1.107526 8 6 0 0.927940 -0.226763 1.499809 9 1 0 0.932015 -0.155679 2.595174 10 1 0 0.823177 -1.244425 1.101754 11 6 0 -1.892855 -0.573050 -0.657826 12 6 0 -1.893995 -0.565238 0.668979 13 1 0 -1.743668 -1.488078 -1.246463 14 1 0 -2.033455 0.336851 -1.256362 15 1 0 -2.035756 0.351640 1.256496 16 1 0 -1.745867 -1.473264 1.268628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105129 0.000000 3 C 1.449262 2.157093 0.000000 4 H 2.157086 2.367910 1.105134 0.000000 5 C 2.477915 3.404465 1.335825 2.115140 0.000000 6 H 3.474185 4.287600 2.130584 2.465661 1.097678 7 H 2.791716 3.864577 2.142843 3.115036 1.097752 8 C 1.335834 2.115150 2.477906 3.404450 3.005394 9 H 2.130595 2.465684 3.474182 4.287591 4.101379 10 H 2.142848 3.115042 2.791690 3.864542 2.800852 11 C 3.540706 4.296206 3.260949 3.915868 2.967078 12 C 3.258934 3.912441 3.544520 4.297362 3.579759 13 H 4.135475 5.036354 3.673350 4.410852 2.966960 14 H 3.690910 4.277946 3.159877 3.513001 3.026288 15 H 3.161489 3.512193 3.693316 4.275074 4.093400 16 H 3.670223 4.403818 4.141489 5.039379 4.050503 6 7 8 9 10 6 H 0.000000 7 H 1.851358 0.000000 8 C 4.101375 2.800869 0.000000 9 H 5.196123 3.860997 1.097677 0.000000 10 H 3.860975 2.209284 1.097752 1.851356 0.000000 11 C 3.454178 2.838227 3.568219 4.328522 3.305101 12 C 4.341432 3.320547 2.961108 3.444459 2.834010 13 H 3.281846 2.586660 4.033660 4.867519 3.487432 14 H 3.293364 3.272744 4.084605 4.885788 4.027591 15 H 4.893531 4.041964 3.029397 3.295011 3.277936 16 H 4.886924 3.510262 2.959131 3.266008 2.584608 11 12 13 14 15 11 C 0.000000 12 C 1.326829 0.000000 13 H 1.098192 2.131467 0.000000 14 H 1.098150 2.130763 1.847820 0.000000 15 H 2.130751 1.098151 3.120044 2.512902 0.000000 16 H 2.131482 1.098195 2.515135 3.120064 1.847825 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0042614 2.6035919 1.8503052 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.3614645804 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.797695414715E-01 A.U. after 10 cycles Convg = 0.2352D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=2.81D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.98D-03 Max=2.65D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.67D-04 Max=2.89D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.82D-05 Max=2.55D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.89D-06 Max=2.70D-05 LinEq1: Iter= 6 NonCon= 45 RMS=4.72D-07 Max=2.44D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.20D-08 Max=4.44D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.59D-09 Max=4.09D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001301647 0.000311730 0.000011184 2 1 0.000191577 0.000007528 -0.000004397 3 6 0.001302151 0.000310235 -0.000010921 4 1 0.000192819 0.000007119 0.000004312 5 6 0.000321246 0.000436100 -0.000003211 6 1 0.000041078 0.000036248 -0.000000238 7 1 -0.000062613 0.000058849 -0.000006518 8 6 0.000337046 0.000439889 0.000007475 9 1 0.000042371 0.000036765 0.000000558 10 1 -0.000060043 0.000058848 0.000007024 11 6 -0.001551114 -0.000731701 -0.000000963 12 6 -0.001535643 -0.000725845 -0.000003544 13 1 -0.000101730 -0.000056020 0.000001235 14 1 -0.000161083 -0.000067915 0.000000158 15 1 -0.000158529 -0.000066860 -0.000000836 16 1 -0.000099180 -0.000054971 -0.000001319 ------------------------------------------------------------------- Cartesian Forces: Max 0.001551114 RMS 0.000460790 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 = 0.14128 NET REACTION COORDINATE UP TO THIS POINT = 7.50435 # 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 1.047589 0.855281 0.721740 2 1 0 1.152385 1.855008 1.180971 3 6 0 1.046803 0.855327 -0.727529 4 1 0 1.148601 1.855352 -1.186795 5 6 0 0.931366 -0.224256 -1.505678 6 1 0 0.935305 -0.153035 -2.601038 7 1 0 0.823057 -1.241588 -1.107715 8 6 0 0.930014 -0.224055 1.499926 9 1 0 0.935118 -0.152927 2.595285 10 1 0 0.818635 -1.241066 1.101987 11 6 0 -1.902450 -0.577577 -0.657816 12 6 0 -1.903496 -0.569728 0.668943 13 1 0 -1.751041 -1.492273 -1.246411 14 1 0 -2.045420 0.331927 -1.256400 15 1 0 -2.047536 0.346786 1.256478 16 1 0 -1.753054 -1.477389 1.268578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105138 0.000000 3 C 1.449270 2.157054 0.000000 4 H 2.157048 2.367769 1.105142 0.000000 5 C 2.477963 3.404449 1.335792 2.115100 0.000000 6 H 3.474214 4.287535 2.130554 2.465602 1.097680 7 H 2.791807 3.864641 2.142815 3.115008 1.097757 8 C 1.335800 2.115109 2.477955 3.404436 3.005604 9 H 2.130564 2.465623 3.474212 4.287528 4.101586 10 H 2.142820 3.115013 2.791784 3.864610 2.801166 11 C 3.557947 4.316320 3.279659 3.938003 2.978962 12 C 3.277551 3.934453 3.561626 4.317415 3.589536 13 H 4.149332 5.052361 3.688956 4.429229 2.978321 14 H 3.708591 4.299594 3.180487 3.539412 3.038542 15 H 3.181872 3.538351 3.710772 4.296585 4.102371 16 H 3.685646 4.422004 4.155143 5.055257 4.058688 6 7 8 9 10 6 H 0.000000 7 H 1.851368 0.000000 8 C 4.101582 2.801179 0.000000 9 H 5.196323 3.861341 1.097679 0.000000 10 H 3.861324 2.209707 1.097758 1.851366 0.000000 11 C 3.465429 2.841075 3.578223 4.337602 3.307783 12 C 4.350310 3.322950 2.973012 3.455756 2.836939 13 H 3.293179 2.589992 4.042128 4.875236 3.490174 14 H 3.305747 3.275090 4.093856 4.894300 4.029778 15 H 4.901794 4.043840 3.041535 3.307317 3.280256 16 H 4.894397 3.512651 2.970391 3.277289 2.587892 11 12 13 14 15 11 C 0.000000 12 C 1.326783 0.000000 13 H 1.098197 2.131411 0.000000 14 H 1.098153 2.130744 1.847827 0.000000 15 H 2.130732 1.098154 3.120015 2.512922 0.000000 16 H 2.131426 1.098201 2.515034 3.120035 1.847831 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0078232 2.5802081 1.8376004 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2301843173 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.796291852068E-01 A.U. after 10 cycles Convg = 0.2227D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=2.80D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.97D-03 Max=2.76D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.65D-04 Max=2.88D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.80D-05 Max=2.55D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.87D-06 Max=2.70D-05 LinEq1: Iter= 6 NonCon= 45 RMS=4.70D-07 Max=2.45D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.18D-08 Max=4.45D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.58D-09 Max=4.09D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001269565 0.000300140 0.000011190 2 1 0.000186724 0.000006179 -0.000004354 3 6 0.001270104 0.000298664 -0.000011101 4 1 0.000187933 0.000005758 0.000004263 5 6 0.000309848 0.000427507 -0.000002358 6 1 0.000039430 0.000035383 -0.000000186 7 1 -0.000061010 0.000058492 -0.000006397 8 6 0.000325021 0.000431037 0.000006338 9 1 0.000040663 0.000035874 0.000000484 10 1 -0.000058530 0.000058453 0.000006868 11 6 -0.001508745 -0.000712013 -0.000001168 12 6 -0.001494359 -0.000706362 -0.000002894 13 1 -0.000096462 -0.000053735 0.000001298 14 1 -0.000159230 -0.000066843 0.000000347 15 1 -0.000156855 -0.000065817 -0.000000966 16 1 -0.000094096 -0.000052717 -0.000001364 ------------------------------------------------------------------- Cartesian Forces: Max 0.001508745 RMS 0.000448673 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 = 0.14126 NET REACTION COORDINATE UP TO THIS POINT = 7.64561 # 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 1.055662 0.857212 0.721746 2 1 0 1.166608 1.856321 1.180895 3 6 0 1.054880 0.857250 -0.727532 4 1 0 1.162916 1.856658 -1.186735 5 6 0 0.933324 -0.221558 -1.505769 6 1 0 0.938271 -0.150315 -2.601125 7 1 0 0.818320 -1.238199 -1.107902 8 6 0 0.932069 -0.221334 1.500039 9 1 0 0.938177 -0.150171 2.595393 10 1 0 0.814085 -1.237651 1.102216 11 6 0 -1.912030 -0.582098 -0.657807 12 6 0 -1.912988 -0.574212 0.668909 13 1 0 -1.758208 -1.496423 -1.246361 14 1 0 -2.057571 0.326972 -1.256435 15 1 0 -2.059510 0.341901 1.256458 16 1 0 -1.760044 -1.481469 1.268532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105146 0.000000 3 C 1.449278 2.157017 0.000000 4 H 2.157010 2.367632 1.105149 0.000000 5 C 2.478010 3.404434 1.335760 2.115060 0.000000 6 H 3.474243 4.287470 2.130525 2.465544 1.097682 7 H 2.791897 3.864705 2.142789 3.114980 1.097763 8 C 1.335768 2.115068 2.478003 3.404423 3.005809 9 H 2.130535 2.465562 3.474241 4.287466 4.101787 10 H 2.142794 3.114984 2.791876 3.864677 2.801473 11 C 3.575189 4.336442 3.298354 3.960125 2.990831 12 C 3.296157 3.956455 3.578739 4.337479 3.599317 13 H 4.163041 5.068236 3.704379 4.447434 2.989468 14 H 3.726469 4.321437 3.201294 3.565997 3.050985 15 H 3.202462 3.564690 3.728435 4.318299 4.111502 16 H 3.700893 4.440025 4.168655 5.071008 4.066739 6 7 8 9 10 6 H 0.000000 7 H 1.851377 0.000000 8 C 4.101784 2.801483 0.000000 9 H 5.196519 3.861679 1.097680 0.000000 10 H 3.861666 2.210122 1.097763 1.851375 0.000000 11 C 3.476657 2.843917 3.588223 4.346671 3.310458 12 C 4.359184 3.325353 2.984903 3.467029 2.839864 13 H 3.304299 2.593134 4.050451 4.882823 3.492774 14 H 3.318293 3.277586 4.103259 4.902933 4.032082 15 H 4.910186 4.045839 3.053868 3.319790 3.282731 16 H 4.901748 3.514908 2.981444 3.288360 2.590994 11 12 13 14 15 11 C 0.000000 12 C 1.326739 0.000000 13 H 1.098202 2.131358 0.000000 14 H 1.098156 2.130724 1.847834 0.000000 15 H 2.130712 1.098157 3.119988 2.512938 0.000000 16 H 2.131373 1.098206 2.514938 3.120007 1.847838 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0114334 2.5571433 1.8250131 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.0998976347 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.794924659019E-01 A.U. after 10 cycles Convg = 0.2884D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=2.80D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.97D-03 Max=2.85D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.64D-04 Max=2.87D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.78D-05 Max=2.54D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.86D-06 Max=2.69D-05 LinEq1: Iter= 6 NonCon= 45 RMS=4.68D-07 Max=2.46D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.18D-08 Max=4.45D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.57D-09 Max=4.07D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.94 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 0.001238194 0.000288900 0.000011185 2 1 0.000181945 0.000004904 -0.000004308 3 6 0.001238741 0.000287440 -0.000011252 4 1 0.000183116 0.000004472 0.000004211 5 6 0.000299442 0.000419025 -0.000001544 6 1 0.000037902 0.000034538 -0.000000136 7 1 -0.000059352 0.000058090 -0.000006270 8 6 0.000314028 0.000422316 0.000005266 9 1 0.000039081 0.000035005 0.000000414 10 1 -0.000056960 0.000058019 0.000006711 11 6 -0.001468112 -0.000692771 -0.000001402 12 6 -0.001454746 -0.000687327 -0.000002258 13 1 -0.000091322 -0.000051436 0.000001378 14 1 -0.000157516 -0.000065861 0.000000547 15 1 -0.000155311 -0.000064867 -0.000001109 16 1 -0.000089129 -0.000050449 -0.000001433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001468112 RMS 0.000436960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14125 NET REACTION COORDINATE UP TO THIS POINT = 7.78686 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.063744 0.859121 0.721751 2 1 0 1.180838 1.857574 1.180821 3 6 0 1.062965 0.859151 -0.727535 4 1 0 1.177237 1.857902 -1.186676 5 6 0 0.935268 -0.218846 -1.505859 6 1 0 0.941200 -0.147590 -2.601210 7 1 0 0.813583 -1.234752 -1.108085 8 6 0 0.934107 -0.218600 1.500150 9 1 0 0.941196 -0.147411 2.595498 10 1 0 0.809533 -1.234181 1.102441 11 6 0 -1.921599 -0.586612 -0.657797 12 6 0 -1.922472 -0.578691 0.668876 13 1 0 -1.765161 -1.500524 -1.246314 14 1 0 -2.069917 0.321986 -1.256466 15 1 0 -2.071687 0.336984 1.256438 16 1 0 -1.766829 -1.485501 1.268490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105153 0.000000 3 C 1.449286 2.156980 0.000000 4 H 2.156974 2.367500 1.105157 0.000000 5 C 2.478056 3.404419 1.335729 2.115020 0.000000 6 H 3.474270 4.287408 2.130496 2.465485 1.097683 7 H 2.791986 3.864770 2.142765 3.114953 1.097769 8 C 1.335737 2.115028 2.478050 3.404410 3.006008 9 H 2.130505 2.465502 3.474269 4.287404 4.101983 10 H 2.142770 3.114957 2.791968 3.864744 2.801775 11 C 3.592432 4.356567 3.317034 3.982229 3.002691 12 C 3.314752 3.978442 3.595857 4.357551 3.609105 13 H 4.176590 5.083966 3.719609 4.465455 3.000396 14 H 3.744554 4.343478 3.222307 3.592759 3.063631 15 H 3.223266 3.591216 3.746312 4.340220 4.120802 16 H 3.715955 4.457867 4.182015 5.086621 4.074648 6 7 8 9 10 6 H 0.000000 7 H 1.851387 0.000000 8 C 4.101981 2.801781 0.000000 9 H 5.196708 3.862010 1.097682 0.000000 10 H 3.862001 2.210530 1.097769 1.851384 0.000000 11 C 3.487867 2.846764 3.598225 4.355735 3.313136 12 C 4.368058 3.327763 2.996786 3.478285 2.842797 13 H 3.315202 2.596086 4.058625 4.890276 3.495230 14 H 3.331015 3.280247 4.112824 4.911696 4.034517 15 H 4.918715 4.047976 3.066410 3.332445 3.285378 16 H 4.908973 3.517032 2.992284 3.299218 2.593912 11 12 13 14 15 11 C 0.000000 12 C 1.326697 0.000000 13 H 1.098208 2.131308 0.000000 14 H 1.098159 2.130704 1.847843 0.000000 15 H 2.130693 1.098160 3.119962 2.512950 0.000000 16 H 2.131323 1.098211 2.514849 3.119980 1.847847 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0150887 2.5343883 1.8125411 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9705701402 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.793592596428E-01 A.U. after 10 cycles Convg = 0.2803D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=2.79D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.97D-03 Max=2.92D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.63D-04 Max=2.86D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.77D-05 Max=2.54D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.84D-06 Max=2.68D-05 LinEq1: Iter= 6 NonCon= 45 RMS=4.66D-07 Max=2.47D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.18D-08 Max=4.44D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.57D-09 Max=4.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001207476 0.000277989 0.000011174 2 1 0.000177238 0.000003695 -0.000004261 3 6 0.001208009 0.000276545 -0.000011382 4 1 0.000178368 0.000003253 0.000004157 5 6 0.000289892 0.000410642 -0.000000762 6 1 0.000036477 0.000033711 -0.000000088 7 1 -0.000057651 0.000057652 -0.000006141 8 6 0.000303923 0.000413713 0.000004252 9 1 0.000037609 0.000034156 0.000000347 10 1 -0.000055347 0.000057550 0.000006554 11 6 -0.001429015 -0.000673945 -0.000001669 12 6 -0.001416612 -0.000668707 -0.000001626 13 1 -0.000086305 -0.000049114 0.000001478 14 1 -0.000155917 -0.000064972 0.000000760 15 1 -0.000153871 -0.000064009 -0.000001267 16 1 -0.000084275 -0.000048159 -0.000001526 ------------------------------------------------------------------- Cartesian Forces: Max 0.001429015 RMS 0.000425607 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 = 0.14126 NET REACTION COORDINATE UP TO THIS POINT = 7.92812 # 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 1.071831 0.861009 0.721755 2 1 0 1.195070 1.858765 1.180748 3 6 0 1.071056 0.861031 -0.727538 4 1 0 1.191558 1.859085 -1.186621 5 6 0 0.937201 -0.216122 -1.505946 6 1 0 0.944095 -0.144860 -2.601293 7 1 0 0.808854 -1.231250 -1.108265 8 6 0 0.936133 -0.215854 1.500257 9 1 0 0.944181 -0.144647 2.595599 10 1 0 0.804987 -1.230658 1.102662 11 6 0 -1.931158 -0.591119 -0.657788 12 6 0 -1.931950 -0.583162 0.668846 13 1 0 -1.771892 -1.504572 -1.246269 14 1 0 -2.082468 0.316965 -1.256494 15 1 0 -2.084078 0.332032 1.256417 16 1 0 -1.773401 -1.489481 1.268451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105161 0.000000 3 C 1.449293 2.156944 0.000000 4 H 2.156939 2.367371 1.105164 0.000000 5 C 2.478101 3.404405 1.335700 2.114982 0.000000 6 H 3.474296 4.287346 2.130468 2.465427 1.097685 7 H 2.792074 3.864834 2.142742 3.114928 1.097775 8 C 1.335707 2.114989 2.478095 3.404397 3.006203 9 H 2.130477 2.465443 3.474295 4.287344 4.102173 10 H 2.142747 3.114931 2.792058 3.864811 2.802070 11 C 3.609675 4.376694 3.335700 4.004313 3.014545 12 C 3.333336 4.000414 3.612981 4.377628 3.618904 13 H 4.189970 5.099540 3.734637 4.483278 3.011100 14 H 3.762852 4.365725 3.243535 3.619705 3.076493 15 H 3.244294 3.617935 3.764411 4.362352 4.130284 16 H 3.730821 4.475519 4.195214 5.102083 4.082412 6 7 8 9 10 6 H 0.000000 7 H 1.851396 0.000000 8 C 4.102172 2.802074 0.000000 9 H 5.196892 3.862335 1.097684 0.000000 10 H 3.862329 2.210930 1.097775 1.851393 0.000000 11 C 3.499063 2.849626 3.608233 4.364795 3.315823 12 C 4.376934 3.330187 3.008665 3.489528 2.845746 13 H 3.325882 2.598846 4.066645 4.897590 3.497543 14 H 3.343927 3.283091 4.122563 4.920601 4.037096 15 H 4.927391 4.050263 3.079174 3.345292 3.288211 16 H 4.916066 3.519020 3.002905 3.309857 2.596644 11 12 13 14 15 11 C 0.000000 12 C 1.326657 0.000000 13 H 1.098213 2.131262 0.000000 14 H 1.098162 2.130685 1.847852 0.000000 15 H 2.130674 1.098163 3.119937 2.512957 0.000000 16 H 2.131276 1.098216 2.514765 3.119955 1.847856 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0187860 2.5119343 1.8001823 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.8421670851 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.792294500185E-01 A.U. after 10 cycles Convg = 0.3461D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=2.79D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.97D-03 Max=2.99D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.61D-04 Max=2.85D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.75D-05 Max=2.53D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.83D-06 Max=2.67D-05 LinEq1: Iter= 6 NonCon= 45 RMS=4.64D-07 Max=2.47D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.18D-08 Max=4.42D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.57D-09 Max=3.99D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001177361 0.000267395 0.000011157 2 1 0.000172601 0.000002548 -0.000004213 3 6 0.001177864 0.000265963 -0.000011492 4 1 0.000173686 0.000002098 0.000004102 5 6 0.000281075 0.000402344 -0.000000013 6 1 0.000035144 0.000032901 -0.000000042 7 1 -0.000055919 0.000057178 -0.000006010 8 6 0.000294587 0.000405212 0.000003291 9 1 0.000036233 0.000033327 0.000000285 10 1 -0.000053701 0.000057050 0.000006398 11 6 -0.001391281 -0.000655509 -0.000001972 12 6 -0.001379786 -0.000650475 -0.000000993 13 1 -0.000081409 -0.000046766 0.000001598 14 1 -0.000154408 -0.000064177 0.000000989 15 1 -0.000152515 -0.000063246 -0.000001443 16 1 -0.000079532 -0.000045843 -0.000001644 ------------------------------------------------------------------- Cartesian Forces: Max 0.001391281 RMS 0.000414579 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14125 NET REACTION COORDINATE UP TO THIS POINT = 8.06938 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079922 0.862874 0.721758 2 1 0 1.209298 1.859896 1.180677 3 6 0 1.079151 0.862889 -0.727542 4 1 0 1.205875 1.860205 -1.186567 5 6 0 0.939125 -0.213385 -1.506031 6 1 0 0.946958 -0.142127 -2.601373 7 1 0 0.804138 -1.227694 -1.108442 8 6 0 0.938150 -0.213096 1.500362 9 1 0 0.947132 -0.141880 2.595697 10 1 0 0.800452 -1.227082 1.102878 11 6 0 -1.940709 -0.595616 -0.657778 12 6 0 -1.941424 -0.587624 0.668817 13 1 0 -1.778394 -1.508560 -1.246226 14 1 0 -2.095233 0.311908 -1.256519 15 1 0 -2.096690 0.327042 1.256395 16 1 0 -1.779752 -1.493402 1.268415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105168 0.000000 3 C 1.449300 2.156910 0.000000 4 H 2.156905 2.367246 1.105172 0.000000 5 C 2.478145 3.404392 1.335671 2.114944 0.000000 6 H 3.474321 4.287286 2.130440 2.465370 1.097686 7 H 2.792161 3.864897 2.142721 3.114903 1.097781 8 C 1.335678 2.114951 2.478140 3.404385 3.006393 9 H 2.130449 2.465384 3.474321 4.287285 4.102359 10 H 2.142726 3.114907 2.792147 3.864876 2.802359 11 C 3.626917 4.396817 3.354349 4.026371 3.026396 12 C 3.351907 4.022363 3.630107 4.397705 3.628716 13 H 4.203169 5.114944 3.749449 4.500889 3.021570 14 H 3.781369 4.388179 3.264982 3.646838 3.089581 15 H 3.265550 3.644850 3.782738 4.384700 4.139955 16 H 3.745478 4.492964 4.208239 5.117381 4.090022 6 7 8 9 10 6 H 0.000000 7 H 1.851405 0.000000 8 C 4.102358 2.802360 0.000000 9 H 5.197070 3.862652 1.097685 0.000000 10 H 3.862650 2.211322 1.097781 1.851402 0.000000 11 C 3.510247 2.852509 3.618248 4.373855 3.318527 12 C 4.385814 3.332634 3.020543 3.500759 2.848719 13 H 3.336332 2.601412 4.074504 4.904761 3.499709 14 H 3.357038 3.286131 4.132484 4.929653 4.039831 15 H 4.936222 4.052711 3.092171 3.358344 3.291246 16 H 4.923023 3.520872 3.013299 3.320269 2.599189 11 12 13 14 15 11 C 0.000000 12 C 1.326619 0.000000 13 H 1.098218 2.131218 0.000000 14 H 1.098166 2.130665 1.847863 0.000000 15 H 2.130655 1.098167 3.119913 2.512960 0.000000 16 H 2.131232 1.098221 2.514687 3.119930 1.847866 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0225222 2.4897766 1.7879366 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7146793462 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.791029523966E-01 A.U. after 10 cycles Convg = 0.2674D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.09D-02 Max=2.78D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.97D-03 Max=3.04D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.60D-04 Max=2.84D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.74D-05 Max=2.53D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.81D-06 Max=2.66D-05 LinEq1: Iter= 6 NonCon= 45 RMS=4.62D-07 Max=2.47D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.19D-08 Max=4.40D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.57D-09 Max=3.92D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.97 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 0.001147816 0.000257108 0.000011133 2 1 0.000168033 0.000001464 -0.000004163 3 6 0.001148275 0.000255690 -0.000011583 4 1 0.000169072 0.000001008 0.000004046 5 6 0.000272888 0.000394121 0.000000702 6 1 0.000033890 0.000032107 0.000000001 7 1 -0.000054168 0.000056666 -0.000005876 8 6 0.000285911 0.000396802 0.000002385 9 1 0.000034941 0.000032514 0.000000226 10 1 -0.000052034 0.000056515 0.000006243 11 6 -0.001354765 -0.000637443 -0.000002312 12 6 -0.001344134 -0.000632613 -0.000000355 13 1 -0.000076634 -0.000044388 0.000001741 14 1 -0.000152970 -0.000063476 0.000001234 15 1 -0.000151220 -0.000062577 -0.000001635 16 1 -0.000074902 -0.000043497 -0.000001788 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354765 RMS 0.000403846 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 = 0.14125 NET REACTION COORDINATE UP TO THIS POINT = 8.21063 # 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 1.088016 0.864717 0.721761 2 1 0 1.223517 1.860966 1.180607 3 6 0 1.087248 0.864723 -0.727545 4 1 0 1.220181 1.861264 -1.186516 5 6 0 0.941042 -0.210636 -1.506114 6 1 0 0.949792 -0.139390 -2.601451 7 1 0 0.799442 -1.224086 -1.108614 8 6 0 0.940158 -0.210327 1.500463 9 1 0 0.950054 -0.139110 2.595792 10 1 0 0.795935 -1.223456 1.103089 11 6 0 -1.950251 -0.600103 -0.657769 12 6 0 -1.950894 -0.592077 0.668790 13 1 0 -1.784659 -1.512485 -1.246185 14 1 0 -2.108219 0.306812 -1.256541 15 1 0 -2.109531 0.322012 1.256373 16 1 0 -1.785873 -1.497260 1.268382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105176 0.000000 3 C 1.449306 2.156876 0.000000 4 H 2.156872 2.367125 1.105179 0.000000 5 C 2.478187 3.404379 1.335643 2.114907 0.000000 6 H 3.474345 4.287227 2.130413 2.465313 1.097687 7 H 2.792248 3.864961 2.142701 3.114880 1.097787 8 C 1.335649 2.114913 2.478183 3.404374 3.006577 9 H 2.130421 2.465327 3.474345 4.287227 4.102539 10 H 2.142706 3.114883 2.792235 3.864942 2.802641 11 C 3.644155 4.416932 3.372979 4.048400 3.038247 12 C 3.370464 4.044287 3.647235 4.417777 3.638542 13 H 4.216179 5.130167 3.764035 4.518275 3.031801 14 H 3.800112 4.410844 3.286657 3.674163 3.102906 15 H 3.287042 3.671966 3.801298 4.407265 4.149824 16 H 3.759916 4.510191 4.221081 5.132502 4.097474 6 7 8 9 10 6 H 0.000000 7 H 1.851414 0.000000 8 C 4.102539 2.802640 0.000000 9 H 5.197243 3.862963 1.097686 0.000000 10 H 3.862964 2.211706 1.097787 1.851410 0.000000 11 C 3.521421 2.855421 3.628272 4.382915 3.321254 12 C 4.394699 3.335108 3.032424 3.511982 2.851722 13 H 3.346544 2.603781 4.082195 4.911782 3.501727 14 H 3.370358 3.289380 4.142596 4.938861 4.042732 15 H 4.945216 4.055331 3.105410 3.371608 3.294495 16 H 4.929837 3.522583 3.023459 3.330449 2.601542 11 12 13 14 15 11 C 0.000000 12 C 1.326583 0.000000 13 H 1.098223 2.131177 0.000000 14 H 1.098169 2.130645 1.847874 0.000000 15 H 2.130635 1.098170 3.119891 2.512960 0.000000 16 H 2.131190 1.098226 2.514614 3.119907 1.847877 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0262944 2.4679093 1.7758029 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5880898890 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.789796783355E-01 A.U. after 10 cycles Convg = 0.2886D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.09D-02 Max=2.78D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.97D-03 Max=3.09D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.59D-04 Max=2.84D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.72D-05 Max=2.52D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.80D-06 Max=2.65D-05 LinEq1: Iter= 6 NonCon= 45 RMS=4.60D-07 Max=2.48D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.20D-08 Max=4.36D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.58D-09 Max=3.84D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001118812 0.000247120 0.000011103 2 1 0.000163535 0.000000438 -0.000004113 3 6 0.001119215 0.000245712 -0.000011656 4 1 0.000164525 -0.000000023 0.000003990 5 6 0.000265239 0.000385970 0.000001386 6 1 0.000032705 0.000031327 0.000000043 7 1 -0.000052407 0.000056119 -0.000005741 8 6 0.000277799 0.000388478 0.000001527 9 1 0.000033723 0.000031718 0.000000170 10 1 -0.000050355 0.000055948 0.000006089 11 6 -0.001319346 -0.000619736 -0.000002690 12 6 -0.001309529 -0.000615105 0.000000294 13 1 -0.000071981 -0.000041975 0.000001908 14 1 -0.000151582 -0.000062870 0.000001497 15 1 -0.000149968 -0.000062004 -0.000001847 16 1 -0.000070385 -0.000041117 -0.000001960 ------------------------------------------------------------------- Cartesian Forces: Max 0.001319346 RMS 0.000393383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14128 NET REACTION COORDINATE UP TO THIS POINT = 8.35190 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.096112 0.866537 0.721763 2 1 0 1.237726 1.861976 1.180539 3 6 0 1.095348 0.866535 -0.727549 4 1 0 1.234476 1.862262 -1.186467 5 6 0 0.942954 -0.207876 -1.506194 6 1 0 0.952601 -0.136650 -2.601527 7 1 0 0.794769 -1.220425 -1.108783 8 6 0 0.942162 -0.207548 1.500562 9 1 0 0.952950 -0.136336 2.595884 10 1 0 0.791438 -1.219779 1.103296 11 6 0 -1.959789 -0.604580 -0.657760 12 6 0 -1.960362 -0.596519 0.668764 13 1 0 -1.790681 -1.516342 -1.246147 14 1 0 -2.121437 0.301672 -1.256560 15 1 0 -2.122613 0.316938 1.256350 16 1 0 -1.791760 -1.501052 1.268352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105183 0.000000 3 C 1.449312 2.156843 0.000000 4 H 2.156839 2.367008 1.105185 0.000000 5 C 2.478228 3.404366 1.335616 2.114871 0.000000 6 H 3.474368 4.287169 2.130387 2.465257 1.097688 7 H 2.792333 3.865023 2.142683 3.114857 1.097794 8 C 1.335622 2.114877 2.478225 3.404363 3.006756 9 H 2.130394 2.465269 3.474368 4.287171 4.102714 10 H 2.142687 3.114860 2.792322 3.865006 2.802917 11 C 3.661393 4.437042 3.391594 4.070401 3.050103 12 C 3.389009 4.066188 3.664367 4.437846 3.648388 13 H 4.228990 5.145200 3.778387 4.535427 3.041787 14 H 3.819091 4.433732 3.308569 3.701690 3.116481 15 H 3.308781 3.699293 3.820102 4.430059 4.159901 16 H 3.774128 4.527191 4.233731 5.147438 4.104762 6 7 8 9 10 6 H 0.000000 7 H 1.851422 0.000000 8 C 4.102714 2.802914 0.000000 9 H 5.197410 3.863267 1.097688 0.000000 10 H 3.863270 2.212082 1.097793 1.851419 0.000000 11 C 3.532591 2.858369 3.638310 4.391981 3.324009 12 C 4.403594 3.337616 3.044311 3.523202 2.854764 13 H 3.356516 2.605952 4.089716 4.918651 3.503594 14 H 3.383899 3.292852 4.152910 4.948235 4.045809 15 H 4.954381 4.058134 3.118904 3.385099 3.297971 16 H 4.936504 3.524153 3.033381 3.340393 2.603703 11 12 13 14 15 11 C 0.000000 12 C 1.326549 0.000000 13 H 1.098229 2.131138 0.000000 14 H 1.098173 2.130625 1.847886 0.000000 15 H 2.130616 1.098174 3.119869 2.512956 0.000000 16 H 2.131151 1.098232 2.514546 3.119885 1.847889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0301011 2.4463218 1.7637776 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4623540401 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.788595167271E-01 A.U. after 10 cycles Convg = 0.2809D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.09D-02 Max=2.77D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.97D-03 Max=3.13D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.58D-04 Max=2.83D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.71D-05 Max=2.52D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.78D-06 Max=2.64D-05 LinEq1: Iter= 6 NonCon= 45 RMS=4.59D-07 Max=2.48D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.23D-08 Max=4.32D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.58D-09 Max=3.75D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001090320 0.000237414 0.000011074 2 1 0.000159104 -0.000000539 -0.000004063 3 6 0.001090660 0.000236017 -0.000011719 4 1 0.000160047 -0.000001002 0.000003934 5 6 0.000258042 0.000377890 0.000002047 6 1 0.000031581 0.000030563 0.000000083 7 1 -0.000050644 0.000055547 -0.000005608 8 6 0.000270167 0.000380237 0.000000709 9 1 0.000032568 0.000030937 0.000000118 10 1 -0.000048673 0.000055358 0.000005938 11 6 -0.001284909 -0.000602372 -0.000003113 12 6 -0.001275860 -0.000597936 0.000000960 13 1 -0.000067452 -0.000039523 0.000002101 14 1 -0.000150225 -0.000062364 0.000001779 15 1 -0.000148740 -0.000061530 -0.000002080 16 1 -0.000065987 -0.000038697 -0.000002161 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284909 RMS 0.000383168 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14125 NET REACTION COORDINATE UP TO THIS POINT = 8.49316 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104207 0.868334 0.721765 2 1 0 1.251917 1.862926 1.180472 3 6 0 1.103446 0.868323 -0.727553 4 1 0 1.248751 1.863198 -1.186421 5 6 0 0.944864 -0.205106 -1.506272 6 1 0 0.955384 -0.133907 -2.601600 7 1 0 0.790124 -1.216715 -1.108948 8 6 0 0.944161 -0.204759 1.500657 9 1 0 0.955820 -0.133561 2.595972 10 1 0 0.786968 -1.216054 1.103498 11 6 0 -1.969318 -0.609044 -0.657751 12 6 0 -1.969827 -0.600950 0.668740 13 1 0 -1.796451 -1.520125 -1.246111 14 1 0 -2.134889 0.296488 -1.256576 15 1 0 -2.135935 0.311818 1.256327 16 1 0 -1.797402 -1.504771 1.268324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105189 0.000000 3 C 1.449318 2.156812 0.000000 4 H 2.156808 2.366895 1.105192 0.000000 5 C 2.478268 3.404354 1.335590 2.114836 0.000000 6 H 3.474390 4.287113 2.130361 2.465202 1.097689 7 H 2.792416 3.865085 2.142666 3.114836 1.097800 8 C 1.335596 2.114841 2.478265 3.404352 3.006930 9 H 2.130368 2.465213 3.474390 4.287115 4.102883 10 H 2.142670 3.114839 2.792407 3.865070 2.803186 11 C 3.678623 4.457136 3.410185 4.092364 3.061962 12 C 3.407535 4.088055 3.681495 4.457902 3.658250 13 H 4.241590 5.160027 3.792491 4.552328 3.051519 14 H 3.838306 4.456836 3.330717 3.729413 3.130308 15 H 3.330764 3.726827 3.839149 4.453077 4.170190 16 H 3.788098 4.543946 4.246177 5.162173 4.111878 6 7 8 9 10 6 H 0.000000 7 H 1.851430 0.000000 8 C 4.102884 2.803181 0.000000 9 H 5.197572 3.863562 1.097689 0.000000 10 H 3.863568 2.212449 1.097799 1.851427 0.000000 11 C 3.543753 2.861357 3.648361 4.401050 3.326796 12 C 4.412495 3.340161 3.056204 3.534415 2.857846 13 H 3.366236 2.607919 4.097057 4.925359 3.505307 14 H 3.397664 3.296556 4.163428 4.957778 4.049072 15 H 4.963721 4.061128 3.132657 3.398818 3.301683 16 H 4.943016 3.525577 3.043054 3.350089 2.605665 11 12 13 14 15 11 C 0.000000 12 C 1.326516 0.000000 13 H 1.098234 2.131102 0.000000 14 H 1.098177 2.130606 1.847899 0.000000 15 H 2.130597 1.098178 3.119849 2.512950 0.000000 16 H 2.131114 1.098237 2.514482 3.119864 1.847902 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0339389 2.4250172 1.7518645 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.3375085926 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.787424361968E-01 A.U. after 10 cycles Convg = 0.2759D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-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=2.76D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.97D-03 Max=3.16D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.57D-04 Max=2.82D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.69D-05 Max=2.51D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.77D-06 Max=2.63D-05 LinEq1: Iter= 6 NonCon= 45 RMS=4.57D-07 Max=2.47D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.25D-08 Max=4.27D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.59D-09 Max=3.67D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001062337 0.000227996 0.000011033 2 1 0.000154747 -0.000001452 -0.000004010 3 6 0.001062610 0.000226611 -0.000011761 4 1 0.000155641 -0.000001918 0.000003876 5 6 0.000251229 0.000369874 0.000002671 6 1 0.000030511 0.000029812 0.000000120 7 1 -0.000048893 0.000054936 -0.000005470 8 6 0.000262944 0.000372073 -0.000000058 9 1 0.000031470 0.000030172 0.000000069 10 1 -0.000046998 0.000054731 0.000005786 11 6 -0.001251375 -0.000585351 -0.000003575 12 6 -0.001243054 -0.000581105 0.000001643 13 1 -0.000063053 -0.000037033 0.000002320 14 1 -0.000148884 -0.000061953 0.000002080 15 1 -0.000147521 -0.000061153 -0.000002333 16 1 -0.000061710 -0.000036240 -0.000002390 ------------------------------------------------------------------- Cartesian Forces: Max 0.001251375 RMS 0.000373186 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: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14128 NET REACTION COORDINATE UP TO THIS POINT = 8.63443 # 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 1.112302 0.870107 0.721766 2 1 0 1.266092 1.863815 1.180407 3 6 0 1.111543 0.870088 -0.727557 4 1 0 1.263007 1.864073 -1.186377 5 6 0 0.946772 -0.202325 -1.506348 6 1 0 0.958145 -0.131161 -2.601670 7 1 0 0.785510 -1.212956 -1.109109 8 6 0 0.946159 -0.201960 1.500750 9 1 0 0.958668 -0.130784 2.596058 10 1 0 0.782526 -1.212282 1.103696 11 6 0 -1.978844 -0.613496 -0.657743 12 6 0 -1.979292 -0.605369 0.668717 13 1 0 -1.801965 -1.523829 -1.246077 14 1 0 -2.148586 0.291253 -1.256590 15 1 0 -2.149510 0.306646 1.256304 16 1 0 -1.802795 -1.508412 1.268298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105196 0.000000 3 C 1.449324 2.156781 0.000000 4 H 2.156778 2.366786 1.105198 0.000000 5 C 2.478307 3.404343 1.335565 2.114802 0.000000 6 H 3.474411 4.287058 2.130336 2.465148 1.097690 7 H 2.792499 3.865147 2.142650 3.114816 1.097806 8 C 1.335570 2.114806 2.478304 3.404341 3.007098 9 H 2.130342 2.465158 3.474411 4.287061 4.103047 10 H 2.142654 3.114818 2.792490 3.865133 2.803448 11 C 3.695850 4.477216 3.428758 4.114292 3.073828 12 C 3.426047 4.109891 3.698623 4.477948 3.668133 13 H 4.253973 5.174643 3.806340 4.568971 3.060992 14 H 3.857766 4.480170 3.353113 3.757347 3.144399 15 H 3.353004 3.754580 3.858450 4.476331 4.180701 16 H 3.801821 4.560451 4.258411 5.176701 4.118816 6 7 8 9 10 6 H 0.000000 7 H 1.851438 0.000000 8 C 4.103048 2.803441 0.000000 9 H 5.197728 3.863851 1.097690 0.000000 10 H 3.863858 2.212807 1.097805 1.851434 0.000000 11 C 3.554912 2.864391 3.658427 4.410125 3.329621 12 C 4.421407 3.342747 3.068106 3.545628 2.860977 13 H 3.375702 2.609680 4.104215 4.931903 3.506863 14 H 3.411665 3.300503 4.174162 4.967498 4.052528 15 H 4.973244 4.064322 3.146680 3.412778 3.305642 16 H 4.949370 3.526852 3.052474 3.359537 2.607427 11 12 13 14 15 11 C 0.000000 12 C 1.326485 0.000000 13 H 1.098239 2.131068 0.000000 14 H 1.098181 2.130586 1.847912 0.000000 15 H 2.130578 1.098182 3.119829 2.512941 0.000000 16 H 2.131080 1.098242 2.514423 3.119844 1.847915 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0378072 2.4039839 1.7400588 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2135039891 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.786283256839E-01 A.U. after 10 cycles Convg = 0.2782D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-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=2.76D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.97D-03 Max=3.18D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.56D-04 Max=2.82D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.68D-05 Max=2.51D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.76D-06 Max=2.62D-05 LinEq1: Iter= 6 NonCon= 45 RMS=4.55D-07 Max=2.47D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.28D-08 Max=4.21D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.60D-09 Max=3.67D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.02 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 0.001034843 0.000218848 0.000010996 2 1 0.000150460 -0.000002323 -0.000003959 3 6 0.001035045 0.000217474 -0.000011798 4 1 0.000151307 -0.000002790 0.000003819 5 6 0.000244735 0.000361933 0.000003279 6 1 0.000029487 0.000029075 0.000000156 7 1 -0.000047155 0.000054307 -0.000005336 8 6 0.000256061 0.000363992 -0.000000795 9 1 0.000030421 0.000029421 0.000000022 10 1 -0.000045336 0.000054088 0.000005638 11 6 -0.001218658 -0.000568664 -0.000004084 12 6 -0.001211025 -0.000564602 0.000002352 13 1 -0.000058788 -0.000034498 0.000002567 14 1 -0.000147542 -0.000061645 0.000002403 15 1 -0.000146295 -0.000060877 -0.000002610 16 1 -0.000057560 -0.000033738 -0.000002650 ------------------------------------------------------------------- Cartesian Forces: Max 0.001218658 RMS 0.000363422 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: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14128 NET REACTION COORDINATE UP TO THIS POINT = 8.77571 # 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 1.120395 0.871856 0.721767 2 1 0 1.280244 1.864645 1.180343 3 6 0 1.119637 0.871828 -0.727562 4 1 0 1.277239 1.864887 -1.186335 5 6 0 0.948680 -0.199535 -1.506421 6 1 0 0.960884 -0.128413 -2.601738 7 1 0 0.780931 -1.209149 -1.109265 8 6 0 0.948155 -0.199153 1.500839 9 1 0 0.961493 -0.128004 2.596141 10 1 0 0.778117 -1.208464 1.103889 11 6 0 -1.988363 -0.617934 -0.657734 12 6 0 -1.988754 -0.609774 0.668696 13 1 0 -1.807216 -1.527448 -1.246045 14 1 0 -2.162531 0.285966 -1.256601 15 1 0 -2.163340 0.301420 1.256281 16 1 0 -1.807933 -1.511970 1.268274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105202 0.000000 3 C 1.449329 2.156752 0.000000 4 H 2.156749 2.366680 1.105205 0.000000 5 C 2.478344 3.404332 1.335540 2.114768 0.000000 6 H 3.474431 4.287004 2.130311 2.465094 1.097691 7 H 2.792579 3.865207 2.142635 3.114797 1.097813 8 C 1.335545 2.114772 2.478342 3.404330 3.007261 9 H 2.130316 2.465104 3.474431 4.287008 4.103206 10 H 2.142639 3.114799 2.792572 3.865195 2.803702 11 C 3.713068 4.497279 3.447308 4.136179 3.085701 12 C 3.444539 4.131692 3.715747 4.497977 3.678036 13 H 4.266128 5.189033 3.819924 4.585342 3.070197 14 H 3.877475 4.503734 3.375758 3.785491 3.158758 15 H 3.375502 3.782553 3.878006 4.499820 4.191437 16 H 3.815285 4.576690 4.270424 5.191007 4.125571 6 7 8 9 10 6 H 0.000000 7 H 1.851445 0.000000 8 C 4.103207 2.803694 0.000000 9 H 5.197879 3.864131 1.097691 0.000000 10 H 3.864141 2.213156 1.097812 1.851442 0.000000 11 C 3.566068 2.867474 3.668509 4.419207 3.332484 12 C 4.430328 3.345377 3.080017 3.556839 2.864157 13 H 3.384904 2.611231 4.111181 4.938278 3.508260 14 H 3.425905 3.304701 4.185114 4.977401 4.056185 15 H 4.982955 4.067722 3.160978 3.426983 3.309855 16 H 4.955560 3.527975 3.061633 3.368726 2.608983 11 12 13 14 15 11 C 0.000000 12 C 1.326455 0.000000 13 H 1.098245 2.131036 0.000000 14 H 1.098185 2.130567 1.847926 0.000000 15 H 2.130559 1.098186 3.119811 2.512929 0.000000 16 H 2.131048 1.098247 2.514367 3.119825 1.847929 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0417040 2.3832217 1.7283623 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0903585772 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.785171378946E-01 A.U. after 10 cycles Convg = 0.2648D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-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=2.75D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.97D-03 Max=3.20D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.55D-04 Max=2.81D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.67D-05 Max=2.50D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.74D-06 Max=2.61D-05 LinEq1: Iter= 6 NonCon= 45 RMS=4.54D-07 Max=2.47D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.31D-08 Max=4.15D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.61D-09 Max=3.67D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.04 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 0.001007841 0.000209972 0.000010954 2 1 0.000146249 -0.000003142 -0.000003907 3 6 0.001007971 0.000208609 -0.000011822 4 1 0.000147050 -0.000003609 0.000003762 5 6 0.000238501 0.000354066 0.000003858 6 1 0.000028506 0.000028352 0.000000191 7 1 -0.000045445 0.000053650 -0.000005200 8 6 0.000249463 0.000355995 -0.000001492 9 1 0.000029415 0.000028685 -0.000000022 10 1 -0.000043695 0.000053419 0.000005491 11 6 -0.001186701 -0.000552313 -0.000004639 12 6 -0.001179718 -0.000548428 0.000003085 13 1 -0.000054661 -0.000031922 0.000002843 14 1 -0.000146187 -0.000061436 0.000002748 15 1 -0.000145049 -0.000060702 -0.000002909 16 1 -0.000053541 -0.000031194 -0.000002940 ------------------------------------------------------------------- Cartesian Forces: Max 0.001186701 RMS 0.000353865 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: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14128 NET REACTION COORDINATE UP TO THIS POINT = 8.91699 # 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 1.128484 0.873581 0.721767 2 1 0 1.294372 1.865414 1.180280 3 6 0 1.127727 0.873544 -0.727566 4 1 0 1.291444 1.865640 -1.186296 5 6 0 0.950588 -0.196736 -1.506492 6 1 0 0.963602 -0.125663 -2.601804 7 1 0 0.776388 -1.205297 -1.109417 8 6 0 0.950151 -0.196337 1.500926 9 1 0 0.964298 -0.125223 2.596220 10 1 0 0.773742 -1.204601 1.104077 11 6 0 -1.997877 -0.622357 -0.657726 12 6 0 -1.998214 -0.614167 0.668675 13 1 0 -1.812197 -1.530978 -1.246016 14 1 0 -2.176728 0.280621 -1.256610 15 1 0 -2.177429 0.296136 1.256258 16 1 0 -1.812809 -1.515439 1.268252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105208 0.000000 3 C 1.449334 2.156723 0.000000 4 H 2.156720 2.366578 1.105211 0.000000 5 C 2.478380 3.404321 1.335517 2.114735 0.000000 6 H 3.474450 4.286952 2.130286 2.465042 1.097692 7 H 2.792659 3.865267 2.142622 3.114779 1.097819 8 C 1.335521 2.114739 2.478378 3.404320 3.007418 9 H 2.130292 2.465050 3.474450 4.286956 4.103359 10 H 2.142625 3.114780 2.792652 3.865256 2.803950 11 C 3.730277 4.517320 3.465833 4.158023 3.097580 12 C 3.463012 4.153454 3.732865 4.517987 3.687958 13 H 4.278047 5.203188 3.833233 4.601432 3.079128 14 H 3.897435 4.527531 3.398656 3.813850 3.173392 15 H 3.398261 3.810749 3.897822 4.523549 4.202404 16 H 3.828481 4.592655 4.282205 5.205083 4.132135 6 7 8 9 10 6 H 0.000000 7 H 1.851452 0.000000 8 C 4.103360 2.803941 0.000000 9 H 5.198024 3.864404 1.097692 0.000000 10 H 3.864415 2.213495 1.097818 1.851448 0.000000 11 C 3.577220 2.870608 3.678605 4.428294 3.335390 12 C 4.439259 3.348054 3.091937 3.568049 2.867390 13 H 3.393837 2.612566 4.117951 4.944477 3.509493 14 H 3.440390 3.309155 4.196291 4.987490 4.060049 15 H 4.992858 4.071333 3.175554 3.441437 3.314329 16 H 4.961579 3.528943 3.070523 3.377651 2.610330 11 12 13 14 15 11 C 0.000000 12 C 1.326426 0.000000 13 H 1.098250 2.131006 0.000000 14 H 1.098189 2.130548 1.847941 0.000000 15 H 2.130540 1.098190 3.119794 2.512916 0.000000 16 H 2.131017 1.098253 2.514316 3.119807 1.847943 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0456283 2.3627268 1.7167743 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9680700867 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.784088065708E-01 A.U. after 10 cycles Convg = 0.2507D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-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=2.74D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.97D-03 Max=3.22D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.54D-04 Max=2.80D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.66D-05 Max=2.50D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.73D-06 Max=2.60D-05 LinEq1: Iter= 6 NonCon= 45 RMS=4.52D-07 Max=2.46D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.35D-08 Max=4.08D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.63D-09 Max=3.67D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.05 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 0.000981328 0.000201359 0.000010911 2 1 0.000142116 -0.000003916 -0.000003855 3 6 0.000981389 0.000200008 -0.000011838 4 1 0.000142872 -0.000004383 0.000003705 5 6 0.000232482 0.000346281 0.000004417 6 1 0.000027560 0.000027642 0.000000224 7 1 -0.000043764 0.000052973 -0.000005065 8 6 0.000243097 0.000348088 -0.000002157 9 1 0.000028448 0.000027962 -0.000000063 10 1 -0.000042083 0.000052731 0.000005345 11 6 -0.001155450 -0.000536300 -0.000005240 12 6 -0.001149079 -0.000532583 0.000003847 13 1 -0.000050678 -0.000029301 0.000003148 14 1 -0.000144806 -0.000061329 0.000003115 15 1 -0.000143770 -0.000060627 -0.000003233 16 1 -0.000049661 -0.000028606 -0.000003262 ------------------------------------------------------------------- Cartesian Forces: Max 0.001155450 RMS 0.000344507 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: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14128 NET REACTION COORDINATE UP TO THIS POINT = 9.05826 # 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 1.136568 0.875282 0.721767 2 1 0 1.308473 1.866125 1.180220 3 6 0 1.135812 0.875236 -0.727571 4 1 0 1.305621 1.866333 -1.186259 5 6 0 0.952496 -0.193929 -1.506560 6 1 0 0.966299 -0.122911 -2.601867 7 1 0 0.771883 -1.201399 -1.109564 8 6 0 0.952147 -0.193514 1.501010 9 1 0 0.967083 -0.122441 2.596297 10 1 0 0.769404 -1.200695 1.104259 11 6 0 -2.007385 -0.626766 -0.657718 12 6 0 -2.007671 -0.618544 0.668656 13 1 0 -1.816905 -1.534412 -1.245988 14 1 0 -2.191180 0.275213 -1.256617 15 1 0 -2.191781 0.290788 1.256236 16 1 0 -1.817418 -1.518814 1.268231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105214 0.000000 3 C 1.449338 2.156696 0.000000 4 H 2.156693 2.366480 1.105217 0.000000 5 C 2.478415 3.404310 1.335494 2.114704 0.000000 6 H 3.474467 4.286902 2.130262 2.464991 1.097693 7 H 2.792736 3.865326 2.142610 3.114762 1.097826 8 C 1.335498 2.114707 2.478413 3.404310 3.007570 9 H 2.130267 2.464998 3.474468 4.286906 4.103506 10 H 2.142613 3.114763 2.792731 3.865316 2.804189 11 C 3.747475 4.537337 3.484333 4.179822 3.109466 12 C 3.481462 4.175176 3.749975 4.537977 3.697899 13 H 4.289720 5.217099 3.846258 4.617230 3.087779 14 H 3.917652 4.551565 3.421812 3.842426 3.188302 15 H 3.421286 3.839172 3.917900 4.547521 4.213605 16 H 3.841400 4.608335 4.293747 5.218919 4.138503 6 7 8 9 10 6 H 0.000000 7 H 1.851459 0.000000 8 C 4.103508 2.804180 0.000000 9 H 5.198164 3.864668 1.097693 0.000000 10 H 3.864680 2.213825 1.097825 1.851455 0.000000 11 C 3.588367 2.873795 3.688717 4.437388 3.338339 12 C 4.448199 3.350777 3.103866 3.579257 2.870678 13 H 3.402494 2.613682 4.124519 4.950496 3.510559 14 H 3.455123 3.313873 4.207697 4.997770 4.064124 15 H 5.002956 4.075161 3.190414 3.456145 3.319070 16 H 4.967422 3.529751 3.079139 3.386305 2.611462 11 12 13 14 15 11 C 0.000000 12 C 1.326399 0.000000 13 H 1.098256 2.130978 0.000000 14 H 1.098193 2.130529 1.847955 0.000000 15 H 2.130522 1.098194 3.119777 2.512901 0.000000 16 H 2.130989 1.098258 2.514267 3.119790 1.847958 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0495793 2.3424960 1.7052947 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8466406800 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.783032690073E-01 A.U. after 10 cycles Convg = 0.2658D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-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=2.74D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.97D-03 Max=3.23D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.53D-04 Max=2.80D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.72D-06 Max=2.59D-05 LinEq1: Iter= 6 NonCon= 45 RMS=4.51D-07 Max=2.46D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.39D-08 Max=4.00D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.64D-09 Max=3.67D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.07 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 0.000955309 0.000193005 0.000010867 2 1 0.000138063 -0.000004647 -0.000003803 3 6 0.000955303 0.000191665 -0.000011846 4 1 0.000138777 -0.000005113 0.000003650 5 6 0.000226630 0.000338585 0.000004956 6 1 0.000026646 0.000026946 0.000000256 7 1 -0.000042123 0.000052280 -0.000004932 8 6 0.000236920 0.000340278 -0.000002791 9 1 0.000027514 0.000027255 -0.000000103 10 1 -0.000040506 0.000052029 0.000005202 11 6 -0.001124860 -0.000520626 -0.000005889 12 6 -0.001119069 -0.000517070 0.000004641 13 1 -0.000046844 -0.000026636 0.000003482 14 1 -0.000143388 -0.000061324 0.000003506 15 1 -0.000142449 -0.000060655 -0.000003581 16 1 -0.000045923 -0.000025974 -0.000003614 ------------------------------------------------------------------- Cartesian Forces: Max 0.001124860 RMS 0.000335341 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: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14128 NET REACTION COORDINATE UP TO THIS POINT = 9.19954 # 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 1.144647 0.876959 0.721767 2 1 0 1.322547 1.866776 1.180160 3 6 0 1.143891 0.876903 -0.727576 4 1 0 1.319768 1.866967 -1.186224 5 6 0 0.954406 -0.191114 -1.506626 6 1 0 0.968977 -0.120158 -2.601927 7 1 0 0.767417 -1.197457 -1.109707 8 6 0 0.954143 -0.190683 1.501090 9 1 0 0.969848 -0.119657 2.596371 10 1 0 0.765102 -1.196746 1.104437 11 6 0 -2.016886 -0.631159 -0.657710 12 6 0 -2.017125 -0.622907 0.668638 13 1 0 -1.821335 -1.537744 -1.245962 14 1 0 -2.205892 0.269739 -1.256622 15 1 0 -2.206398 0.285372 1.256215 16 1 0 -1.821756 -1.522088 1.268211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105220 0.000000 3 C 1.449343 2.156669 0.000000 4 H 2.156667 2.366386 1.105222 0.000000 5 C 2.478448 3.404300 1.335472 2.114673 0.000000 6 H 3.474484 4.286852 2.130239 2.464940 1.097694 7 H 2.792812 3.865383 2.142599 3.114746 1.097833 8 C 1.335476 2.114676 2.478446 3.404300 3.007716 9 H 2.130244 2.464947 3.474485 4.286857 4.103648 10 H 2.142602 3.114747 2.792808 3.865374 2.804422 11 C 3.764660 4.557330 3.502805 4.201573 3.121357 12 C 3.499889 4.196854 3.767077 4.557943 3.707859 13 H 4.301139 5.230758 3.858991 4.632727 3.096142 14 H 3.938128 4.575840 3.445227 3.871223 3.203493 15 H 3.444578 3.867826 3.938245 4.571739 4.225045 16 H 3.854033 4.623720 4.305042 5.232505 4.144669 6 7 8 9 10 6 H 0.000000 7 H 1.851465 0.000000 8 C 4.103650 2.804411 0.000000 9 H 5.198298 3.864925 1.097694 0.000000 10 H 3.864938 2.214145 1.097831 1.851461 0.000000 11 C 3.599511 2.877036 3.698844 4.446488 3.341333 12 C 4.457147 3.353549 3.115803 3.590463 2.874022 13 H 3.410870 2.614574 4.130878 4.956329 3.511455 14 H 3.470109 3.318858 4.219335 5.008244 4.068413 15 H 5.013254 4.079208 3.205560 3.471110 3.324082 16 H 4.973084 3.530395 3.087472 3.394683 2.612375 11 12 13 14 15 11 C 0.000000 12 C 1.326373 0.000000 13 H 1.098261 2.130952 0.000000 14 H 1.098197 2.130511 1.847970 0.000000 15 H 2.130504 1.098199 3.119762 2.512886 0.000000 16 H 2.130962 1.098264 2.514222 3.119774 1.847973 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0535569 2.3225264 1.6939231 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7260749864 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.782004639974E-01 A.U. after 10 cycles Convg = 0.2502D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=4.07D-02 Max=2.73D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.96D-03 Max=3.24D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.52D-04 Max=2.79D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.63D-05 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.71D-06 Max=2.58D-05 LinEq1: Iter= 6 NonCon= 45 RMS=4.49D-07 Max=2.45D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.43D-08 Max=3.92D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.66D-09 Max=3.67D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.08 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 0.000929788 0.000184905 0.000010827 2 1 0.000134094 -0.000005338 -0.000003751 3 6 0.000929720 0.000183575 -0.000011850 4 1 0.000134768 -0.000005803 0.000003595 5 6 0.000220908 0.000330988 0.000005476 6 1 0.000025761 0.000026264 0.000000286 7 1 -0.000040526 0.000051576 -0.000004799 8 6 0.000230890 0.000332572 -0.000003399 9 1 0.000026609 0.000026561 -0.000000140 10 1 -0.000038969 0.000051315 0.000005061 11 6 -0.001094898 -0.000505294 -0.000006588 12 6 -0.001089651 -0.000501892 0.000005469 13 1 -0.000043163 -0.000023926 0.000003848 14 1 -0.000141924 -0.000061421 0.000003921 15 1 -0.000141075 -0.000060784 -0.000003955 16 1 -0.000042332 -0.000023296 -0.000003999 ------------------------------------------------------------------- Cartesian Forces: Max 0.001094898 RMS 0.000326363 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: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14128 NET REACTION COORDINATE UP TO THIS POINT = 9.34082 # 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 1.152720 0.878610 0.721766 2 1 0 1.336591 1.867369 1.180102 3 6 0 1.151964 0.878546 -0.727581 4 1 0 1.333884 1.867540 -1.186192 5 6 0 0.956316 -0.188291 -1.506688 6 1 0 0.971635 -0.117403 -2.601984 7 1 0 0.762989 -1.193473 -1.109844 8 6 0 0.956140 -0.187845 1.501168 9 1 0 0.972594 -0.116871 2.596442 10 1 0 0.760838 -1.192755 1.104610 11 6 0 -2.026380 -0.635536 -0.657702 12 6 0 -2.026576 -0.627254 0.668621 13 1 0 -1.825483 -1.540969 -1.245938 14 1 0 -2.220865 0.264193 -1.256626 15 1 0 -2.221284 0.279882 1.256194 16 1 0 -1.825818 -1.525255 1.268192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105226 0.000000 3 C 1.449347 2.156644 0.000000 4 H 2.156642 2.366296 1.105228 0.000000 5 C 2.478480 3.404290 1.335450 2.114643 0.000000 6 H 3.474500 4.286804 2.130216 2.464891 1.097695 7 H 2.792886 3.865440 2.142589 3.114731 1.097839 8 C 1.335454 2.114646 2.478478 3.404291 3.007856 9 H 2.130220 2.464898 3.474500 4.286809 4.103784 10 H 2.142591 3.114731 2.792882 3.865432 2.804646 11 C 3.781831 4.577295 3.521249 4.223276 3.133253 12 C 3.518292 4.218489 3.784168 4.577884 3.717836 13 H 4.312298 5.244154 3.871425 4.647914 3.104212 14 H 3.958866 4.600360 3.468904 3.900247 3.218967 15 H 3.468140 3.896713 3.958858 4.596208 4.236726 16 H 3.866373 4.638802 4.316081 5.245834 4.150627 6 7 8 9 10 6 H 0.000000 7 H 1.851470 0.000000 8 C 4.103786 2.804635 0.000000 9 H 5.198426 3.865172 1.097694 0.000000 10 H 3.865186 2.214455 1.097837 1.851466 0.000000 11 C 3.610649 2.880331 3.708985 4.455592 3.344371 12 C 4.466103 3.356369 3.127748 3.601666 2.877421 13 H 3.418957 2.615237 4.137023 4.961972 3.512177 14 H 3.485349 3.324112 4.231208 5.018916 4.072921 15 H 5.023754 4.083479 3.220994 3.486335 3.329368 16 H 4.978560 3.530872 3.095518 3.402778 2.613064 11 12 13 14 15 11 C 0.000000 12 C 1.326349 0.000000 13 H 1.098267 2.130927 0.000000 14 H 1.098202 2.130494 1.847985 0.000000 15 H 2.130487 1.098203 3.119748 2.512869 0.000000 16 H 2.130937 1.098269 2.514180 3.119759 1.847988 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0575611 2.3028155 1.6826594 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6063804038 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.781003316377E-01 A.U. after 10 cycles Convg = 0.2583D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=4.06D-02 Max=2.73D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.96D-03 Max=3.25D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.51D-04 Max=2.79D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.62D-05 Max=2.48D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.69D-06 Max=2.58D-05 LinEq1: Iter= 6 NonCon= 45 RMS=4.48D-07 Max=2.44D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.47D-08 Max=3.84D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.67D-09 Max=3.66D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.10 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 0.000904775 0.000177050 0.000010788 2 1 0.000130211 -0.000005993 -0.000003701 3 6 0.000904649 0.000175732 -0.000011850 4 1 0.000130849 -0.000006457 0.000003541 5 6 0.000215280 0.000323499 0.000005981 6 1 0.000024901 0.000025596 0.000000316 7 1 -0.000038978 0.000050863 -0.000004669 8 6 0.000224970 0.000324980 -0.000003982 9 1 0.000025731 0.000025883 -0.000000176 10 1 -0.000037478 0.000050593 0.000004923 11 6 -0.001065532 -0.000490310 -0.000007335 12 6 -0.001060796 -0.000487051 0.000006332 13 1 -0.000039640 -0.000021173 0.000004244 14 1 -0.000140405 -0.000061621 0.000004360 15 1 -0.000139642 -0.000061016 -0.000004356 16 1 -0.000038893 -0.000020575 -0.000004416 ------------------------------------------------------------------- Cartesian Forces: Max 0.001065532 RMS 0.000317569 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: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 9.48208 # 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 1.160786 0.880237 0.721764 2 1 0 1.350604 1.867903 1.180046 3 6 0 1.160029 0.880163 -0.727586 4 1 0 1.347967 1.868053 -1.186162 5 6 0 0.958226 -0.185461 -1.506748 6 1 0 0.974273 -0.114646 -2.602039 7 1 0 0.758600 -1.189446 -1.109976 8 6 0 0.958137 -0.184999 1.501242 9 1 0 0.975320 -0.114085 2.596509 10 1 0 0.756611 -1.188725 1.104778 11 6 0 -2.035864 -0.639897 -0.657694 12 6 0 -2.036021 -0.631585 0.668605 13 1 0 -1.829344 -1.544080 -1.245916 14 1 0 -2.236099 0.258569 -1.256629 15 1 0 -2.236437 0.274314 1.256175 16 1 0 -1.829600 -1.528310 1.268174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105231 0.000000 3 C 1.449350 2.156620 0.000000 4 H 2.156618 2.366209 1.105233 0.000000 5 C 2.478510 3.404281 1.335430 2.114615 0.000000 6 H 3.474515 4.286758 2.130194 2.464844 1.097695 7 H 2.792958 3.865495 2.142580 3.114717 1.097846 8 C 1.335433 2.114617 2.478509 3.404282 3.007990 9 H 2.130198 2.464849 3.474515 4.286763 4.103914 10 H 2.142582 3.114717 2.792955 3.865488 2.804863 11 C 3.798985 4.597229 3.539661 4.244928 3.145152 12 C 3.536666 4.240075 3.801245 4.597796 3.727828 13 H 4.323188 5.257280 3.883551 4.662782 3.111981 14 H 3.979867 4.625125 3.492843 3.929496 3.234723 15 H 3.491971 3.925836 3.979741 4.620927 4.248648 16 H 3.878411 4.653571 4.326856 5.258896 4.156370 6 7 8 9 10 6 H 0.000000 7 H 1.851476 0.000000 8 C 4.103916 2.804851 0.000000 9 H 5.198549 3.865411 1.097695 0.000000 10 H 3.865425 2.214755 1.097844 1.851472 0.000000 11 C 3.621780 2.883678 3.719137 4.464700 3.347452 12 C 4.475065 3.359236 3.139698 3.612865 2.880875 13 H 3.426750 2.615664 4.142949 4.967419 3.512720 14 H 3.500844 3.329637 4.243318 5.029787 4.077648 15 H 5.034458 4.087972 3.236716 3.501819 3.334927 16 H 4.983844 3.531176 3.103269 3.410584 2.613523 11 12 13 14 15 11 C 0.000000 12 C 1.326325 0.000000 13 H 1.098273 2.130904 0.000000 14 H 1.098206 2.130477 1.848001 0.000000 15 H 2.130471 1.098207 3.119734 2.512853 0.000000 16 H 2.130914 1.098275 2.514140 3.119745 1.848003 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0615922 2.2833623 1.6715043 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4875760391 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.780028204205E-01 A.U. after 10 cycles Convg = 0.2660D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=4.06D-02 Max=2.72D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.96D-03 Max=3.26D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.50D-04 Max=2.78D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.61D-05 Max=2.48D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.68D-06 Max=2.57D-05 LinEq1: Iter= 6 NonCon= 45 RMS=4.46D-07 Max=2.42D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.51D-08 Max=3.75D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.68D-09 Max=3.66D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.11 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 0.000880277 0.000169438 0.000010751 2 1 0.000126418 -0.000006612 -0.000003651 3 6 0.000880103 0.000168130 -0.000011846 4 1 0.000127022 -0.000007076 0.000003489 5 6 0.000209714 0.000316127 0.000006468 6 1 0.000024064 0.000024943 0.000000344 7 1 -0.000037486 0.000050145 -0.000004542 8 6 0.000219133 0.000317509 -0.000004540 9 1 0.000024875 0.000025220 -0.000000210 10 1 -0.000036038 0.000049866 0.000004788 11 6 -0.001036741 -0.000475678 -0.000008132 12 6 -0.001032483 -0.000472552 0.000007231 13 1 -0.000036278 -0.000018378 0.000004671 14 1 -0.000138826 -0.000061922 0.000004825 15 1 -0.000138143 -0.000061349 -0.000004782 16 1 -0.000035611 -0.000017811 -0.000004863 ------------------------------------------------------------------- Cartesian Forces: Max 0.001036741 RMS 0.000308956 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: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14126 NET REACTION COORDINATE UP TO THIS POINT = 9.62334 # 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 1.168844 0.881839 0.721763 2 1 0 1.364587 1.868378 1.179991 3 6 0 1.168086 0.881755 -0.727591 4 1 0 1.362019 1.868507 -1.186134 5 6 0 0.960135 -0.182623 -1.506805 6 1 0 0.976890 -0.111888 -2.602091 7 1 0 0.754248 -1.185378 -1.110103 8 6 0 0.960133 -0.182148 1.501314 9 1 0 0.978025 -0.111297 2.596574 10 1 0 0.752419 -1.184654 1.104940 11 6 0 -2.045340 -0.644240 -0.657687 12 6 0 -2.045459 -0.635900 0.668590 13 1 0 -1.832916 -1.547071 -1.245895 14 1 0 -2.251597 0.252861 -1.256630 15 1 0 -2.251860 0.268662 1.256157 16 1 0 -1.833099 -1.531246 1.268157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105237 0.000000 3 C 1.449354 2.156597 0.000000 4 H 2.156595 2.366127 1.105239 0.000000 5 C 2.478539 3.404271 1.335410 2.114587 0.000000 6 H 3.474528 4.286714 2.130172 2.464798 1.097696 7 H 2.793028 3.865549 2.142572 3.114704 1.097852 8 C 1.335413 2.114589 2.478538 3.404273 3.008119 9 H 2.130176 2.464803 3.474529 4.286719 4.104038 10 H 2.142574 3.114704 2.793026 3.865543 2.805071 11 C 3.816121 4.617132 3.558040 4.266527 3.157051 12 C 3.555011 4.261614 3.818307 4.617679 3.737834 13 H 4.333802 5.270127 3.895362 4.677323 3.119443 14 H 4.001133 4.650140 3.517046 3.958977 3.250762 15 H 3.516075 3.955197 4.000896 4.645902 4.260813 16 H 3.890140 4.668020 4.337360 5.271683 4.161893 6 7 8 9 10 6 H 0.000000 7 H 1.851481 0.000000 8 C 4.104041 2.805059 0.000000 9 H 5.198666 3.865641 1.097696 0.000000 10 H 3.865656 2.215043 1.097850 1.851476 0.000000 11 C 3.632902 2.887075 3.729300 4.473811 3.350576 12 C 4.484031 3.362147 3.151651 3.624057 2.884381 13 H 3.434243 2.615852 4.148649 4.972666 3.513080 14 H 3.516594 3.335432 4.255666 5.040858 4.082594 15 H 5.045367 4.092689 3.252727 3.517563 3.340762 16 H 4.988931 3.531304 3.110719 3.418094 2.613747 11 12 13 14 15 11 C 0.000000 12 C 1.326303 0.000000 13 H 1.098279 2.130882 0.000000 14 H 1.098210 2.130460 1.848016 0.000000 15 H 2.130455 1.098212 3.119722 2.512836 0.000000 16 H 2.130891 1.098281 2.514102 3.119732 1.848019 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0656514 2.2641642 1.6604573 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3696702723 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.779078685234E-01 A.U. after 10 cycles Convg = 0.2545D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=4.05D-02 Max=2.71D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.96D-03 Max=3.26D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.49D-04 Max=2.78D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.60D-05 Max=2.48D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.67D-06 Max=2.56D-05 LinEq1: Iter= 6 NonCon= 44 RMS=4.45D-07 Max=2.41D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.56D-08 Max=3.66D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.70D-09 Max=3.66D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000856306 0.000162061 0.000010720 2 1 0.000122718 -0.000007201 -0.000003603 3 6 0.000856087 0.000160763 -0.000011845 4 1 0.000123292 -0.000007666 0.000003440 5 6 0.000204189 0.000308884 0.000006944 6 1 0.000023246 0.000024305 0.000000372 7 1 -0.000036053 0.000049428 -0.000004417 8 6 0.000213346 0.000310172 -0.000005079 9 1 0.000024040 0.000024572 -0.000000243 10 1 -0.000034654 0.000049140 0.000004656 11 6 -0.001008504 -0.000461402 -0.000008978 12 6 -0.001004694 -0.000458400 0.000008168 13 1 -0.000033081 -0.000015541 0.000005129 14 1 -0.000137180 -0.000062326 0.000005315 15 1 -0.000136572 -0.000061783 -0.000005235 16 1 -0.000032488 -0.000015005 -0.000005343 ------------------------------------------------------------------- Cartesian Forces: Max 0.001008504 RMS 0.000300523 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: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14125 NET REACTION COORDINATE UP TO THIS POINT = 9.76459 # 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 1.176895 0.883415 0.721761 2 1 0 1.378539 1.868795 1.179938 3 6 0 1.176135 0.883321 -0.727597 4 1 0 1.376039 1.868902 -1.186108 5 6 0 0.962043 -0.179779 -1.506859 6 1 0 0.979486 -0.109129 -2.602141 7 1 0 0.749931 -1.181269 -1.110224 8 6 0 0.962127 -0.179289 1.501382 9 1 0 0.980710 -0.108508 2.596636 10 1 0 0.748262 -1.180543 1.105097 11 6 0 -2.054805 -0.648567 -0.657680 12 6 0 -2.054890 -0.640198 0.668576 13 1 0 -1.836196 -1.549935 -1.245876 14 1 0 -2.267357 0.247064 -1.256631 15 1 0 -2.267553 0.262919 1.256140 16 1 0 -1.836312 -1.534056 1.268139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105242 0.000000 3 C 1.449357 2.156575 0.000000 4 H 2.156573 2.366048 1.105244 0.000000 5 C 2.478566 3.404262 1.335390 2.114560 0.000000 6 H 3.474541 4.286670 2.130151 2.464753 1.097696 7 H 2.793096 3.865602 2.142565 3.114692 1.097859 8 C 1.335393 2.114562 2.478565 3.404264 3.008241 9 H 2.130154 2.464757 3.474541 4.286676 4.104157 10 H 2.142567 3.114693 2.793094 3.865596 2.805271 11 C 3.833237 4.637003 3.576386 4.288073 3.168949 12 C 3.573326 4.283104 3.835353 4.637533 3.747851 13 H 4.344134 5.282689 3.906851 4.691531 3.126592 14 H 4.022667 4.675408 3.541516 3.988692 3.267084 15 H 3.540451 3.984800 4.022324 4.671136 4.273223 16 H 3.901553 4.682141 4.347587 5.284189 4.167190 6 7 8 9 10 6 H 0.000000 7 H 1.851485 0.000000 8 C 4.104159 2.805258 0.000000 9 H 5.198777 3.865861 1.097696 0.000000 10 H 3.865877 2.215321 1.097856 1.851481 0.000000 11 C 3.644015 2.890521 3.739471 4.482922 3.353739 12 C 4.493001 3.365101 3.163605 3.635242 2.887938 13 H 3.441430 2.615792 4.154119 4.977707 3.513253 14 H 3.532600 3.341496 4.268252 5.052132 4.087760 15 H 5.056482 4.097629 3.269025 3.533568 3.346870 16 H 4.993817 3.531250 3.117861 3.425304 2.613729 11 12 13 14 15 11 C 0.000000 12 C 1.326282 0.000000 13 H 1.098285 2.130862 0.000000 14 H 1.098215 2.130445 1.848032 0.000000 15 H 2.130440 1.098216 3.119710 2.512821 0.000000 16 H 2.130870 1.098287 2.514066 3.119720 1.848034 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0697402 2.2452189 1.6495181 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2526758753 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.778154163216E-01 A.U. after 10 cycles Convg = 0.3108D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=4.05D-02 Max=2.71D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.96D-03 Max=3.26D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.48D-04 Max=2.77D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.59D-05 Max=2.47D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.66D-06 Max=2.56D-05 LinEq1: Iter= 6 NonCon= 44 RMS=4.43D-07 Max=2.40D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.60D-08 Max=3.56D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.71D-09 Max=3.66D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.15 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 0.000832864 0.000154910 0.000010695 2 1 0.000119114 -0.000007764 -0.000003557 3 6 0.000832616 0.000153620 -0.000011845 4 1 0.000119660 -0.000008230 0.000003392 5 6 0.000198675 0.000301781 0.000007408 6 1 0.000022447 0.000023682 0.000000398 7 1 -0.000034682 0.000048717 -0.000004296 8 6 0.000207592 0.000302977 -0.000005600 9 1 0.000023223 0.000023940 -0.000000274 10 1 -0.000033329 0.000048419 0.000004529 11 6 -0.000980804 -0.000447484 -0.000009876 12 6 -0.000977412 -0.000444598 0.000009146 13 1 -0.000030051 -0.000012663 0.000005620 14 1 -0.000135464 -0.000062831 0.000005832 15 1 -0.000134925 -0.000062319 -0.000005716 16 1 -0.000029526 -0.000012157 -0.000005856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980804 RMS 0.000292268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14125 NET REACTION COORDINATE UP TO THIS POINT = 9.90584 # 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 1.184937 0.884966 0.721758 2 1 0 1.392463 1.869153 1.179886 3 6 0 1.184175 0.884862 -0.727602 4 1 0 1.390028 1.869236 -1.186085 5 6 0 0.963948 -0.176927 -1.506910 6 1 0 0.982060 -0.106367 -2.602187 7 1 0 0.745646 -1.177119 -1.110339 8 6 0 0.964119 -0.176424 1.501447 9 1 0 0.983374 -0.105717 2.596695 10 1 0 0.744137 -1.176392 1.105248 11 6 0 -2.064258 -0.652876 -0.657673 12 6 0 -2.064312 -0.644480 0.668562 13 1 0 -1.839181 -1.552666 -1.245858 14 1 0 -2.283381 0.241171 -1.256631 15 1 0 -2.283514 0.257079 1.256125 16 1 0 -1.839237 -1.536733 1.268122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105247 0.000000 3 C 1.449361 2.156553 0.000000 4 H 2.156552 2.365972 1.105249 0.000000 5 C 2.478592 3.404253 1.335372 2.114535 0.000000 6 H 3.474553 4.286629 2.130130 2.464709 1.097697 7 H 2.793162 3.865653 2.142559 3.114682 1.097865 8 C 1.335374 2.114536 2.478591 3.404255 3.008357 9 H 2.130134 2.464713 3.474553 4.286634 4.104269 10 H 2.142561 3.114682 2.793160 3.865648 2.805462 11 C 3.850332 4.656841 3.594697 4.309566 3.180843 12 C 3.591610 4.304544 3.852380 4.657355 3.757878 13 H 4.354177 5.294959 3.918011 4.705399 3.133423 14 H 4.044469 4.700933 3.566252 4.018645 3.283686 15 H 3.565101 4.014648 4.044027 4.696632 4.285876 16 H 3.912643 4.695927 4.357529 5.296406 4.172257 6 7 8 9 10 6 H 0.000000 7 H 1.851489 0.000000 8 C 4.104272 2.805450 0.000000 9 H 5.198883 3.866073 1.097697 0.000000 10 H 3.866088 2.215588 1.097863 1.851484 0.000000 11 C 3.655114 2.894010 3.749649 4.492032 3.356939 12 C 4.501972 3.368094 3.175558 3.646417 2.891542 13 H 3.448305 2.615479 4.159353 4.982539 3.513234 14 H 3.548861 3.347827 4.281078 5.063609 4.093143 15 H 5.067805 4.102790 3.285609 3.549832 3.353248 16 H 4.998496 3.531008 3.124689 3.432207 2.613464 11 12 13 14 15 11 C 0.000000 12 C 1.326262 0.000000 13 H 1.098291 2.130843 0.000000 14 H 1.098219 2.130431 1.848047 0.000000 15 H 2.130426 1.098220 3.119700 2.512806 0.000000 16 H 2.130851 1.098293 2.514031 3.119709 1.848050 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0738605 2.2265248 1.6386867 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1366100393 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.777254062830E-01 A.U. after 10 cycles Convg = 0.3303D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=4.04D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.95D-03 Max=3.26D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.47D-04 Max=2.77D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.58D-05 Max=2.47D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.65D-06 Max=2.55D-05 LinEq1: Iter= 6 NonCon= 44 RMS=4.42D-07 Max=2.38D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.65D-08 Max=3.46D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.72D-09 Max=3.65D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.16 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 0.000809968 0.000147978 0.000010678 2 1 0.000115607 -0.000008304 -0.000003513 3 6 0.000809694 0.000146696 -0.000011848 4 1 0.000116129 -0.000008771 0.000003348 5 6 0.000193158 0.000294827 0.000007862 6 1 0.000021663 0.000023074 0.000000425 7 1 -0.000033378 0.000048015 -0.000004179 8 6 0.000201844 0.000295933 -0.000006105 9 1 0.000022422 0.000023324 -0.000000305 10 1 -0.000032065 0.000047706 0.000004405 11 6 -0.000953629 -0.000433928 -0.000010825 12 6 -0.000950625 -0.000431146 0.000010165 13 1 -0.000027189 -0.000009744 0.000006141 14 1 -0.000133673 -0.000063438 0.000006377 15 1 -0.000133198 -0.000062955 -0.000006226 16 1 -0.000026728 -0.000009268 -0.000006400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953629 RMS 0.000284191 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: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14125 NET REACTION COORDINATE UP TO THIS POINT = 10.04709 # 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 1.192972 0.886492 0.721756 2 1 0 1.406358 1.869451 1.179836 3 6 0 1.192207 0.886377 -0.727608 4 1 0 1.403990 1.869510 -1.186064 5 6 0 0.965849 -0.174068 -1.506958 6 1 0 0.984612 -0.103604 -2.602231 7 1 0 0.741389 -1.172927 -1.110449 8 6 0 0.966106 -0.173552 1.501509 9 1 0 0.986015 -0.102924 2.596751 10 1 0 0.740040 -1.172203 1.105394 11 6 0 -2.073697 -0.657168 -0.657666 12 6 0 -2.073724 -0.648744 0.668549 13 1 0 -1.841869 -1.555256 -1.245841 14 1 0 -2.299667 0.235174 -1.256630 15 1 0 -2.299743 0.251135 1.256112 16 1 0 -1.841870 -1.539271 1.268105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105252 0.000000 3 C 1.449364 2.156534 0.000000 4 H 2.156532 2.365901 1.105253 0.000000 5 C 2.478616 3.404245 1.335354 2.114510 0.000000 6 H 3.474563 4.286589 2.130110 2.464667 1.097697 7 H 2.793225 3.865703 2.142554 3.114672 1.097871 8 C 1.335356 2.114512 2.478615 3.404247 3.008468 9 H 2.130113 2.464671 3.474564 4.286594 4.104376 10 H 2.142556 3.114672 2.793224 3.865699 2.805645 11 C 3.867404 4.676645 3.612970 4.331006 3.192729 12 C 3.609859 4.325933 3.869388 4.677145 3.767911 13 H 4.363924 5.306931 3.928837 4.718919 3.139927 14 H 4.066540 4.726717 3.591255 4.048840 3.300566 15 H 3.590024 4.044744 4.066005 4.722393 4.298772 16 H 3.923403 4.709370 4.367181 5.308328 4.177085 6 7 8 9 10 6 H 0.000000 7 H 1.851492 0.000000 8 C 4.104378 2.805632 0.000000 9 H 5.198982 3.866275 1.097697 0.000000 10 H 3.866290 2.215843 1.097869 1.851488 0.000000 11 C 3.666200 2.897539 3.759831 4.501139 3.360172 12 C 4.510942 3.371122 3.187506 3.657579 2.895187 13 H 3.454864 2.614905 4.164345 4.987155 3.513018 14 H 3.565375 3.354421 4.294143 5.075289 4.098742 15 H 5.079334 4.108168 3.302476 3.566353 3.359894 16 H 5.002963 3.530574 3.131197 3.438798 2.612944 11 12 13 14 15 11 C 0.000000 12 C 1.326242 0.000000 13 H 1.098297 2.130824 0.000000 14 H 1.098223 2.130417 1.848062 0.000000 15 H 2.130413 1.098225 3.119690 2.512793 0.000000 16 H 2.130832 1.098299 2.513997 3.119699 1.848065 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0780148 2.2080805 1.6279632 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.0214922992 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.776377811949E-01 A.U. after 10 cycles Convg = 0.3134D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=4.04D-02 Max=2.69D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.95D-03 Max=3.26D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.46D-04 Max=2.76D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.57D-05 Max=2.46D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.64D-06 Max=2.55D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.41D-07 Max=2.36D-06 LinEq1: Iter= 7 NonCon= 3 RMS=5.69D-08 Max=3.37D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.73D-09 Max=3.65D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.18 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 0.000787619 0.000141259 0.000010669 2 1 0.000112200 -0.000008822 -0.000003472 3 6 0.000787332 0.000139981 -0.000011857 4 1 0.000112702 -0.000009293 0.000003307 5 6 0.000187619 0.000288031 0.000008307 6 1 0.000020894 0.000022483 0.000000451 7 1 -0.000032142 0.000047327 -0.000004067 8 6 0.000196090 0.000289050 -0.000006596 9 1 0.000021634 0.000022725 -0.000000334 10 1 -0.000030865 0.000047005 0.000004286 11 6 -0.000926969 -0.000420736 -0.000011824 12 6 -0.000924324 -0.000418049 0.000011227 13 1 -0.000024498 -0.000006786 0.000006693 14 1 -0.000131805 -0.000064144 0.000006949 15 1 -0.000131390 -0.000063691 -0.000006763 16 1 -0.000024096 -0.000006339 -0.000006976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926969 RMS 0.000276290 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: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14124 NET REACTION COORDINATE UP TO THIS POINT = 10.18833 # 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 1.200998 0.887991 0.721753 2 1 0 1.420227 1.869691 1.179787 3 6 0 1.200231 0.887866 -0.727613 4 1 0 1.417924 1.869724 -1.186045 5 6 0 0.967743 -0.171201 -1.507003 6 1 0 0.987139 -0.100838 -2.602272 7 1 0 0.737157 -1.168694 -1.110553 8 6 0 0.968087 -0.170673 1.501568 9 1 0 0.988632 -0.100129 2.596804 10 1 0 0.735968 -1.167973 1.105534 11 6 0 -2.083121 -0.661443 -0.657660 12 6 0 -2.083123 -0.652992 0.668537 13 1 0 -1.844259 -1.557699 -1.245826 14 1 0 -2.316213 0.229067 -1.256629 15 1 0 -2.316238 0.245079 1.256101 16 1 0 -1.844210 -1.541663 1.268087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105256 0.000000 3 C 1.449366 2.156515 0.000000 4 H 2.156513 2.365834 1.105258 0.000000 5 C 2.478639 3.404237 1.335337 2.114487 0.000000 6 H 3.474573 4.286551 2.130091 2.464627 1.097698 7 H 2.793286 3.865751 2.142550 3.114664 1.097878 8 C 1.335339 2.114488 2.478638 3.404239 3.008572 9 H 2.130094 2.464630 3.474574 4.286556 4.104476 10 H 2.142552 3.114663 2.793285 3.865747 2.805819 11 C 3.884452 4.696413 3.631206 4.352392 3.204605 12 C 3.628073 4.347271 3.886373 4.696904 3.777947 13 H 4.373369 5.318597 3.939322 4.732086 3.146100 14 H 4.088882 4.752763 3.616526 4.079279 3.317721 15 H 3.615220 4.075090 4.088258 4.748423 4.311910 16 H 3.933827 4.722466 4.376535 5.319948 4.181671 6 7 8 9 10 6 H 0.000000 7 H 1.851495 0.000000 8 C 4.104478 2.805807 0.000000 9 H 5.199076 3.866467 1.097698 0.000000 10 H 3.866482 2.216087 1.097875 1.851491 0.000000 11 C 3.677267 2.901100 3.770012 4.510241 3.363434 12 C 4.519909 3.374180 3.199446 3.668726 2.898870 13 H 3.461099 2.614064 4.169089 4.991551 3.512599 14 H 3.582140 3.361271 4.307444 5.087172 4.104552 15 H 5.091071 4.113761 3.319623 3.583130 3.366802 16 H 5.007214 3.529942 3.137378 3.445069 2.612162 11 12 13 14 15 11 C 0.000000 12 C 1.326224 0.000000 13 H 1.098303 2.130807 0.000000 14 H 1.098227 2.130405 1.848078 0.000000 15 H 2.130401 1.098229 3.119682 2.512781 0.000000 16 H 2.130814 1.098306 2.513964 3.119690 1.848080 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0822058 2.1898848 1.6173476 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9073444786 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.775524840911E-01 A.U. after 10 cycles Convg = 0.3455D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=4.03D-02 Max=2.69D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.95D-03 Max=3.26D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.46D-04 Max=2.76D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.56D-05 Max=2.46D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.63D-06 Max=2.54D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.39D-07 Max=2.34D-06 LinEq1: Iter= 7 NonCon= 4 RMS=5.74D-08 Max=3.27D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.74D-09 Max=3.64D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000765825 0.000134742 0.000010671 2 1 0.000108893 -0.000009324 -0.000003434 3 6 0.000765535 0.000133468 -0.000011873 4 1 0.000109379 -0.000009800 0.000003270 5 6 0.000182047 0.000281403 0.000008744 6 1 0.000020138 0.000021908 0.000000476 7 1 -0.000030976 0.000046656 -0.000003960 8 6 0.000190314 0.000282337 -0.000007073 9 1 0.000020860 0.000022142 -0.000000362 10 1 -0.000029733 0.000046321 0.000004173 11 6 -0.000900814 -0.000407909 -0.000012874 12 6 -0.000898504 -0.000405307 0.000012333 13 1 -0.000021977 -0.000003789 0.000007277 14 1 -0.000129858 -0.000064951 0.000007549 15 1 -0.000129499 -0.000064526 -0.000007330 16 1 -0.000021630 -0.000003371 -0.000007585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900814 RMS 0.000268567 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: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14124 NET REACTION COORDINATE UP TO THIS POINT = 10.32957 # 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 1.209016 0.889464 0.721749 2 1 0 1.434071 1.869870 1.179740 3 6 0 1.208247 0.889329 -0.727619 4 1 0 1.431835 1.869876 -1.186029 5 6 0 0.969629 -0.168327 -1.507045 6 1 0 0.989641 -0.098069 -2.602310 7 1 0 0.732944 -1.164420 -1.110651 8 6 0 0.970061 -0.167787 1.501624 9 1 0 0.991224 -0.097332 2.596854 10 1 0 0.731917 -1.163704 1.105668 11 6 0 -2.092528 -0.665700 -0.657654 12 6 0 -2.092508 -0.657222 0.668525 13 1 0 -1.846348 -1.559988 -1.245812 14 1 0 -2.333019 0.222842 -1.256628 15 1 0 -2.332998 0.238906 1.256092 16 1 0 -1.846255 -1.543900 1.268069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105261 0.000000 3 C 1.449369 2.156497 0.000000 4 H 2.156496 2.365770 1.105262 0.000000 5 C 2.478660 3.404229 1.335320 2.114464 0.000000 6 H 3.474582 4.286515 2.130072 2.464589 1.097698 7 H 2.793345 3.865797 2.142547 3.114656 1.097884 8 C 1.335322 2.114465 2.478659 3.404231 3.008669 9 H 2.130075 2.464591 3.474582 4.286520 4.104570 10 H 2.142549 3.114656 2.793344 3.865794 2.805985 11 C 3.901472 4.716147 3.649401 4.373724 3.216466 12 C 3.646249 4.368558 3.903335 4.716629 3.787982 13 H 4.382506 5.329951 3.949458 4.744894 3.151934 14 H 4.111493 4.779076 3.642062 4.109967 3.335147 15 H 3.640689 4.105690 4.110788 4.774724 4.325288 16 H 3.943908 4.735205 4.385585 5.331260 4.186008 6 7 8 9 10 6 H 0.000000 7 H 1.851498 0.000000 8 C 4.104573 2.805972 0.000000 9 H 5.199165 3.866650 1.097698 0.000000 10 H 3.866665 2.216319 1.097881 1.851493 0.000000 11 C 3.688314 2.904690 3.780192 4.519335 3.366720 12 C 4.528869 3.377262 3.211374 3.679854 2.902583 13 H 3.467005 2.612946 4.173581 4.995723 3.511971 14 H 3.599154 3.368373 4.320981 5.099257 4.110569 15 H 5.103013 4.119563 3.337047 3.600160 3.373966 16 H 5.011244 3.529105 3.143226 3.451016 2.611110 11 12 13 14 15 11 C 0.000000 12 C 1.326206 0.000000 13 H 1.098310 2.130790 0.000000 14 H 1.098232 2.130393 1.848093 0.000000 15 H 2.130390 1.098233 3.119674 2.512772 0.000000 16 H 2.130797 1.098312 2.513932 3.119682 1.848096 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0864368 2.1719367 1.6068400 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7941905502 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.774694581960E-01 A.U. after 10 cycles Convg = 0.3748D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=4.03D-02 Max=2.68D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.95D-03 Max=3.26D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.45D-04 Max=2.75D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.55D-05 Max=2.46D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.62D-06 Max=2.54D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.38D-07 Max=2.32D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.78D-08 Max=3.17D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.75D-09 Max=3.64D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000744592 0.000128422 0.000010682 2 1 0.000105688 -0.000009813 -0.000003398 3 6 0.000744306 0.000127146 -0.000011897 4 1 0.000106162 -0.000010294 0.000003236 5 6 0.000176432 0.000274954 0.000009174 6 1 0.000019396 0.000021348 0.000000501 7 1 -0.000029882 0.000046004 -0.000003858 8 6 0.000184507 0.000275801 -0.000007539 9 1 0.000020099 0.000021576 -0.000000389 10 1 -0.000028668 0.000045656 0.000004065 11 6 -0.000875161 -0.000395446 -0.000013977 12 6 -0.000873157 -0.000392919 0.000013484 13 1 -0.000019628 -0.000000755 0.000007893 14 1 -0.000127831 -0.000065857 0.000008178 15 1 -0.000127523 -0.000065460 -0.000007927 16 1 -0.000019331 -0.000000364 -0.000008226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875161 RMS 0.000261020 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: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14128 NET REACTION COORDINATE UP TO THIS POINT = 10.47085 # 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 1.217029 0.890912 0.721746 2 1 0 1.447898 1.869989 1.179695 3 6 0 1.216257 0.890765 -0.727625 4 1 0 1.445728 1.869967 -1.186014 5 6 0 0.971506 -0.165444 -1.507084 6 1 0 0.992116 -0.095296 -2.602345 7 1 0 0.728744 -1.160102 -1.110743 8 6 0 0.972024 -0.164893 1.501677 9 1 0 0.993789 -0.094530 2.596902 10 1 0 0.727880 -1.159392 1.105796 11 6 0 -2.101919 -0.669941 -0.657648 12 6 0 -2.101879 -0.661437 0.668515 13 1 0 -1.848134 -1.562114 -1.245798 14 1 0 -2.350086 0.216490 -1.256627 15 1 0 -2.350025 0.232604 1.256085 16 1 0 -1.848003 -1.545975 1.268051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105265 0.000000 3 C 1.449371 2.156480 0.000000 4 H 2.156479 2.365710 1.105266 0.000000 5 C 2.478680 3.404221 1.335304 2.114443 0.000000 6 H 3.474590 4.286480 2.130054 2.464552 1.097698 7 H 2.793401 3.865842 2.142545 3.114650 1.097890 8 C 1.335306 2.114444 2.478679 3.404223 3.008761 9 H 2.130056 2.464554 3.474590 4.286485 4.104659 10 H 2.142547 3.114649 2.793401 3.865840 2.806141 11 C 3.918469 4.735850 3.667559 4.395009 3.228312 12 C 3.664392 4.389799 3.920276 4.736327 3.798017 13 H 4.391331 5.340990 3.959244 4.757340 3.157424 14 H 4.134382 4.805665 3.667873 4.140915 3.352846 15 H 3.666437 4.136555 4.133600 4.801307 4.338907 16 H 3.953642 4.747587 4.394327 5.342262 4.190092 6 7 8 9 10 6 H 0.000000 7 H 1.851500 0.000000 8 C 4.104661 2.806129 0.000000 9 H 5.199247 3.866823 1.097699 0.000000 10 H 3.866837 2.216539 1.097887 1.851495 0.000000 11 C 3.699340 2.908300 3.790367 4.528421 3.370023 12 C 4.537823 3.380362 3.223290 3.690964 2.906322 13 H 3.472578 2.611543 4.177815 4.999667 3.511129 14 H 3.616418 3.375719 4.334756 5.111547 4.116791 15 H 5.115164 4.125569 3.354747 3.617443 3.381381 16 H 5.015048 3.528056 3.148733 3.456633 2.609778 11 12 13 14 15 11 C 0.000000 12 C 1.326190 0.000000 13 H 1.098317 2.130774 0.000000 14 H 1.098236 2.130383 1.848108 0.000000 15 H 2.130380 1.098237 3.119668 2.512764 0.000000 16 H 2.130781 1.098319 2.513901 3.119674 1.848111 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0907128 2.1542302 1.5964375 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6820228720 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.773886230165E-01 A.U. after 10 cycles Convg = 0.3630D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=4.02D-02 Max=2.67D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.94D-03 Max=3.26D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.44D-04 Max=2.75D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.54D-05 Max=2.45D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.61D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.37D-07 Max=2.34D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.82D-08 Max=3.07D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.76D-09 Max=3.64D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.23 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 0.000723910 0.000122277 0.000010713 2 1 0.000102584 -0.000010296 -0.000003368 3 6 0.000723646 0.000121004 -0.000011938 4 1 0.000103048 -0.000010788 0.000003210 5 6 0.000170766 0.000268689 0.000009606 6 1 0.000018665 0.000020805 0.000000526 7 1 -0.000028857 0.000045387 -0.000003765 8 6 0.000178659 0.000269455 -0.000008003 9 1 0.000019350 0.000021026 -0.000000416 10 1 -0.000027668 0.000045020 0.000003963 11 6 -0.000849996 -0.000383344 -0.000015143 12 6 -0.000848277 -0.000380883 0.000014690 13 1 -0.000017453 0.000002328 0.000008545 14 1 -0.000125719 -0.000066872 0.000008842 15 1 -0.000125458 -0.000066502 -0.000008560 16 1 -0.000017201 0.000002692 -0.000008904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849996 RMS 0.000253648 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: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14124 NET REACTION COORDINATE UP TO THIS POINT = 10.61208 # 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 1.225031 0.892331 0.721742 2 1 0 1.461702 1.870046 1.179651 3 6 0 1.224258 0.892173 -0.727631 4 1 0 1.459601 1.869994 -1.186002 5 6 0 0.973368 -0.162553 -1.507120 6 1 0 0.994561 -0.092520 -2.602377 7 1 0 0.724553 -1.155740 -1.110828 8 6 0 0.973975 -0.161992 1.501726 9 1 0 0.996324 -0.091726 2.596946 10 1 0 0.723853 -1.155040 1.105918 11 6 0 -2.111286 -0.674163 -0.657642 12 6 0 -2.111229 -0.665633 0.668504 13 1 0 -1.849617 -1.564069 -1.245785 14 1 0 -2.367404 0.210004 -1.256626 15 1 0 -2.367306 0.226169 1.256081 16 1 0 -1.849451 -1.547880 1.268031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105269 0.000000 3 C 1.449374 2.156465 0.000000 4 H 2.156464 2.365654 1.105271 0.000000 5 C 2.478698 3.404214 1.335289 2.114423 0.000000 6 H 3.474597 4.286447 2.130037 2.464517 1.097699 7 H 2.793455 3.865885 2.142544 3.114645 1.097897 8 C 1.335291 2.114424 2.478697 3.404215 3.008847 9 H 2.130039 2.464519 3.474597 4.286452 4.104741 10 H 2.142545 3.114643 2.793455 3.865883 2.806289 11 C 3.935431 4.755512 3.685670 4.416235 3.240131 12 C 3.682488 4.410984 3.937185 4.755988 3.808040 13 H 4.399833 5.351703 3.968667 4.769411 3.162560 14 H 4.157535 4.832519 3.693944 4.172111 3.370801 15 H 3.692449 4.167671 4.156682 4.828162 4.352757 16 H 3.963017 4.759598 4.402751 5.352940 4.193913 6 7 8 9 10 6 H 0.000000 7 H 1.851502 0.000000 8 C 4.104743 2.806277 0.000000 9 H 5.199324 3.866986 1.097699 0.000000 10 H 3.867000 2.216747 1.097893 1.851497 0.000000 11 C 3.710335 2.911920 3.800530 4.537490 3.373337 12 C 4.546763 3.383473 3.235181 3.702045 2.910076 13 H 3.477808 2.609847 4.181784 5.003375 3.510066 14 H 3.633920 3.383299 4.348759 5.124034 4.123207 15 H 5.127515 4.131771 3.372710 3.634967 3.389034 16 H 5.018619 3.526790 3.153892 3.461912 2.608160 11 12 13 14 15 11 C 0.000000 12 C 1.326174 0.000000 13 H 1.098324 2.130759 0.000000 14 H 1.098240 2.130374 1.848123 0.000000 15 H 2.130371 1.098241 3.119662 2.512759 0.000000 16 H 2.130765 1.098326 2.513869 3.119668 1.848126 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0950356 2.1367740 1.5861459 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.5709309708 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.773099658891E-01 A.U. after 10 cycles Convg = 0.3353D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=4.01D-02 Max=2.67D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.94D-03 Max=3.26D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.43D-04 Max=2.75D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.53D-05 Max=2.45D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.60D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.36D-07 Max=2.37D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.86D-08 Max=2.97D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.76D-09 Max=3.63D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.25 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 0.000703802 0.000116322 0.000010746 2 1 0.000099585 -0.000010761 -0.000003338 3 6 0.000703568 0.000115045 -0.000011978 4 1 0.000100044 -0.000011262 0.000003184 5 6 0.000165051 0.000262607 0.000010019 6 1 0.000017943 0.000020281 0.000000550 7 1 -0.000027905 0.000044784 -0.000003675 8 6 0.000172773 0.000263289 -0.000008445 9 1 0.000018609 0.000020495 -0.000000442 10 1 -0.000026739 0.000044398 0.000003866 11 6 -0.000825332 -0.000371605 -0.000016344 12 6 -0.000823872 -0.000369201 0.000015928 13 1 -0.000015444 0.000005429 0.000009221 14 1 -0.000123532 -0.000067966 0.000009528 15 1 -0.000123314 -0.000067623 -0.000009214 16 1 -0.000015235 0.000005767 -0.000009605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825332 RMS 0.000246454 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: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14128 NET REACTION COORDINATE UP TO THIS POINT = 10.75336 # 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 1.233028 0.893724 0.721738 2 1 0 1.475495 1.870040 1.179609 3 6 0 1.232253 0.893555 -0.727637 4 1 0 1.473463 1.869956 -1.185992 5 6 0 0.975215 -0.159652 -1.507153 6 1 0 0.996976 -0.089740 -2.602407 7 1 0 0.720363 -1.151333 -1.110908 8 6 0 0.975911 -0.159081 1.501773 9 1 0 0.998828 -0.088917 2.596988 10 1 0 0.719830 -1.150644 1.106035 11 6 0 -2.120632 -0.678370 -0.657637 12 6 0 -2.120560 -0.669814 0.668494 13 1 0 -1.850794 -1.565846 -1.245774 14 1 0 -2.384977 0.203375 -1.256626 15 1 0 -2.384849 0.219589 1.256079 16 1 0 -1.850598 -1.549607 1.268011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105273 0.000000 3 C 1.449376 2.156451 0.000000 4 H 2.156449 2.365602 1.105274 0.000000 5 C 2.478714 3.404206 1.335274 2.114404 0.000000 6 H 3.474603 4.286416 2.130020 2.464483 1.097699 7 H 2.793506 3.865927 2.142544 3.114641 1.097903 8 C 1.335276 2.114405 2.478714 3.404208 3.008926 9 H 2.130022 2.464485 3.474603 4.286420 4.104818 10 H 2.142545 3.114639 2.793506 3.865925 2.806428 11 C 3.952366 4.775144 3.703740 4.437414 3.251925 12 C 3.700546 4.432122 3.954069 4.775621 3.818053 13 H 4.408010 5.362089 3.977725 4.781109 3.167338 14 H 4.180965 4.859656 3.720287 4.203575 3.389019 15 H 3.718738 4.199058 4.180046 4.855306 4.366841 16 H 3.972032 4.771237 4.410853 5.363295 4.197467 6 7 8 9 10 6 H 0.000000 7 H 1.851503 0.000000 8 C 4.104820 2.806416 0.000000 9 H 5.199395 3.867139 1.097699 0.000000 10 H 3.867153 2.216943 1.097899 1.851498 0.000000 11 C 3.721303 2.915545 3.810681 4.546545 3.376656 12 C 4.555690 3.386588 3.247050 3.713100 2.913838 13 H 3.482691 2.607846 4.185483 5.006844 3.508776 14 H 3.651664 3.391107 4.362993 5.136722 4.129813 15 H 5.140071 4.138163 3.390938 3.652736 3.396922 16 H 5.021955 3.525297 3.158696 3.466847 2.606244 11 12 13 14 15 11 C 0.000000 12 C 1.326159 0.000000 13 H 1.098331 2.130744 0.000000 14 H 1.098244 2.130367 1.848138 0.000000 15 H 2.130364 1.098245 3.119657 2.512757 0.000000 16 H 2.130750 1.098334 2.513837 3.119663 1.848140 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0994119 2.1195585 1.5759599 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4608842215 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.772333885353E-01 A.U. after 10 cycles Convg = 0.3340D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=4.01D-02 Max=2.66D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.94D-03 Max=3.26D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.43D-04 Max=2.74D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.52D-05 Max=2.45D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.59D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.35D-07 Max=2.39D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.90D-08 Max=2.93D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.77D-09 Max=3.63D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.27 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 0.000684250 0.000110525 0.000010803 2 1 0.000096684 -0.000011232 -0.000003316 3 6 0.000684056 0.000109242 -0.000012042 4 1 0.000097140 -0.000011746 0.000003167 5 6 0.000159285 0.000256727 0.000010443 6 1 0.000017231 0.000019772 0.000000574 7 1 -0.000027019 0.000044225 -0.000003595 8 6 0.000166846 0.000257325 -0.000008894 9 1 0.000017877 0.000019981 -0.000000468 10 1 -0.000025872 0.000043816 0.000003778 11 6 -0.000801155 -0.000360221 -0.000017618 12 6 -0.000799931 -0.000357864 0.000017233 13 1 -0.000013614 0.000008589 0.000009939 14 1 -0.000121256 -0.000069179 0.000010256 15 1 -0.000121078 -0.000068861 -0.000009910 16 1 -0.000013442 0.000008902 -0.000010349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801155 RMS 0.000239437 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: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14128 NET REACTION COORDINATE UP TO THIS POINT = 10.89464 # 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 1.241018 0.895089 0.721734 2 1 0 1.489275 1.869970 1.179569 3 6 0 1.240242 0.894907 -0.727643 4 1 0 1.487316 1.869852 -1.185984 5 6 0 0.977044 -0.156742 -1.507182 6 1 0 0.999358 -0.086954 -2.602434 7 1 0 0.716168 -1.146879 -1.110981 8 6 0 0.977829 -0.156161 1.501817 9 1 0 1.001299 -0.086102 2.597027 10 1 0 0.715804 -1.146204 1.106146 11 6 0 -2.129952 -0.682559 -0.657632 12 6 0 -2.129867 -0.673977 0.668485 13 1 0 -1.851664 -1.567436 -1.245763 14 1 0 -2.402799 0.196593 -1.256625 15 1 0 -2.402644 0.212858 1.256079 16 1 0 -1.851443 -1.551147 1.267990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105277 0.000000 3 C 1.449378 2.156437 0.000000 4 H 2.156436 2.365554 1.105278 0.000000 5 C 2.478729 3.404199 1.335260 2.114386 0.000000 6 H 3.474608 4.286387 2.130004 2.464452 1.097699 7 H 2.793555 3.865967 2.142544 3.114637 1.097909 8 C 1.335262 2.114387 2.478729 3.404201 3.008999 9 H 2.130005 2.464453 3.474608 4.286391 4.104888 10 H 2.142545 3.114635 2.793555 3.865965 2.806557 11 C 3.969266 4.794739 3.721762 4.458541 3.263686 12 C 3.718558 4.453209 3.970921 4.795221 3.828049 13 H 4.415853 5.372138 3.986410 4.792422 3.171749 14 H 4.204665 4.887072 3.746894 4.235302 3.407487 15 H 3.745296 4.230711 4.203685 4.882734 4.381154 16 H 3.980676 4.782495 4.418625 5.373317 4.200748 6 7 8 9 10 6 H 0.000000 7 H 1.851504 0.000000 8 C 4.104890 2.806546 0.000000 9 H 5.199461 3.867282 1.097699 0.000000 10 H 3.867295 2.217127 1.097905 1.851499 0.000000 11 C 3.732235 2.919164 3.820814 4.555579 3.379972 12 C 4.564598 3.389698 3.258888 3.724121 2.917600 13 H 3.487221 2.605532 4.188904 5.010068 3.507250 14 H 3.669642 3.399130 4.377452 5.149606 4.136602 15 H 5.152827 4.144738 3.409422 3.670742 3.405033 16 H 5.025048 3.523572 3.163137 3.471431 2.604022 11 12 13 14 15 11 C 0.000000 12 C 1.326145 0.000000 13 H 1.098339 2.130730 0.000000 14 H 1.098248 2.130360 1.848152 0.000000 15 H 2.130358 1.098249 3.119653 2.512757 0.000000 16 H 2.130735 1.098341 2.513806 3.119659 1.848155 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1038455 2.1025878 1.5658826 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3519450850 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.771588564210E-01 A.U. after 10 cycles Convg = 0.3793D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=4.00D-02 Max=2.65D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.93D-03 Max=3.25D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.42D-04 Max=2.74D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.51D-05 Max=2.44D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.58D-06 Max=2.52D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.33D-07 Max=2.41D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.94D-08 Max=2.97D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.77D-09 Max=3.62D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000665257 0.000104892 0.000010869 2 1 0.000093883 -0.000011694 -0.000003297 3 6 0.000665116 0.000103601 -0.000012114 4 1 0.000094341 -0.000012224 0.000003153 5 6 0.000153474 0.000251042 0.000010857 6 1 0.000016529 0.000019281 0.000000598 7 1 -0.000026202 0.000043691 -0.000003520 8 6 0.000160883 0.000251554 -0.000009329 9 1 0.000017154 0.000019485 -0.000000494 10 1 -0.000025070 0.000043259 0.000003695 11 6 -0.000777474 -0.000349191 -0.000018940 12 6 -0.000776464 -0.000346871 0.000018581 13 1 -0.000011951 0.000011777 0.000010686 14 1 -0.000118902 -0.000070480 0.000011011 15 1 -0.000118759 -0.000070187 -0.000010635 16 1 -0.000011815 0.000012065 -0.000011123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777474 RMS 0.000232596 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: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14128 NET REACTION COORDINATE UP TO THIS POINT = 11.03591 # 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 1.249001 0.896425 0.721730 2 1 0 1.503046 1.869835 1.179530 3 6 0 1.248225 0.896231 -0.727649 4 1 0 1.501163 1.869681 -1.185979 5 6 0 0.978851 -0.153821 -1.507209 6 1 0 1.001704 -0.084163 -2.602458 7 1 0 0.711960 -1.142378 -1.111049 8 6 0 0.979725 -0.153232 1.501857 9 1 0 1.003734 -0.083283 2.597063 10 1 0 0.711770 -1.141718 1.106250 11 6 0 -2.139244 -0.686732 -0.657627 12 6 0 -2.139149 -0.678124 0.668476 13 1 0 -1.852226 -1.568829 -1.245752 14 1 0 -2.420867 0.189651 -1.256626 15 1 0 -2.420689 0.205965 1.256082 16 1 0 -1.851983 -1.552489 1.267968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105281 0.000000 3 C 1.449380 2.156425 0.000000 4 H 2.156424 2.365509 1.105282 0.000000 5 C 2.478743 3.404193 1.335247 2.114370 0.000000 6 H 3.474612 4.286359 2.129988 2.464422 1.097699 7 H 2.793601 3.866004 2.142545 3.114635 1.097915 8 C 1.335249 2.114370 2.478743 3.404194 3.009066 9 H 2.129990 2.464423 3.474613 4.286363 4.104953 10 H 2.142546 3.114633 2.793601 3.866003 2.806678 11 C 3.986128 4.814297 3.739735 4.479616 3.275408 12 C 3.736522 4.474243 3.987738 4.814787 3.838023 13 H 4.423356 5.381845 3.994715 4.803347 3.175784 14 H 4.228635 4.914770 3.773765 4.267295 3.426200 15 H 3.772120 4.262631 4.227598 4.910451 4.395691 16 H 3.988943 4.793365 4.426060 5.383000 4.203749 6 7 8 9 10 6 H 0.000000 7 H 1.851505 0.000000 8 C 4.104955 2.806668 0.000000 9 H 5.199521 3.867416 1.097700 0.000000 10 H 3.867428 2.217299 1.097911 1.851499 0.000000 11 C 3.743128 2.922767 3.830922 4.564589 3.383276 12 C 4.573484 3.392795 3.270690 3.735103 2.921353 13 H 3.491389 2.602894 4.192043 5.013042 3.505483 14 H 3.687849 3.407359 4.392132 5.162683 4.143565 15 H 5.165780 4.151485 3.428155 3.688979 3.413356 16 H 5.027893 3.521607 3.167207 3.475656 2.601483 11 12 13 14 15 11 C 0.000000 12 C 1.326131 0.000000 13 H 1.098347 2.130716 0.000000 14 H 1.098251 2.130355 1.848166 0.000000 15 H 2.130353 1.098253 3.119651 2.512761 0.000000 16 H 2.130721 1.098349 2.513773 3.119656 1.848169 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1083415 2.0858618 1.5559143 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2441457046 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.770863133232E-01 A.U. after 10 cycles Convg = 0.3895D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=3.99D-02 Max=2.65D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.93D-03 Max=3.25D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.41D-04 Max=2.73D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.51D-05 Max=2.44D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.57D-06 Max=2.52D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.32D-07 Max=2.44D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.98D-08 Max=3.01D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.78D-09 Max=3.62D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000646819 0.000099413 0.000010951 2 1 0.000091181 -0.000012155 -0.000003281 3 6 0.000646740 0.000098109 -0.000012200 4 1 0.000091643 -0.000012704 0.000003145 5 6 0.000147627 0.000245558 0.000011268 6 1 0.000015838 0.000018807 0.000000622 7 1 -0.000025448 0.000043193 -0.000003453 8 6 0.000154891 0.000245984 -0.000009760 9 1 0.000016442 0.000019005 -0.000000518 10 1 -0.000024330 0.000042733 0.000003618 11 6 -0.000754290 -0.000338508 -0.000020319 12 6 -0.000753475 -0.000336217 0.000019985 13 1 -0.000010463 0.000015003 0.000011466 14 1 -0.000116465 -0.000071880 0.000011801 15 1 -0.000116354 -0.000071610 -0.000011393 16 1 -0.000010357 0.000015269 -0.000011931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000754290 RMS 0.000225934 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: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 11.17718 # 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 1.256977 0.897732 0.721726 2 1 0 1.516812 1.869632 1.179492 3 6 0 1.256201 0.897525 -0.727656 4 1 0 1.515007 1.869440 -1.185975 5 6 0 0.980633 -0.150890 -1.507232 6 1 0 1.004013 -0.081365 -2.602479 7 1 0 0.707733 -1.137826 -1.111110 8 6 0 0.981598 -0.150293 1.501895 9 1 0 1.006131 -0.080457 2.597096 10 1 0 0.707720 -1.137185 1.106349 11 6 0 -2.148504 -0.690887 -0.657623 12 6 0 -2.148400 -0.682252 0.668467 13 1 0 -1.852478 -1.570015 -1.245743 14 1 0 -2.439174 0.182537 -1.256626 15 1 0 -2.438978 0.198902 1.256088 16 1 0 -1.852218 -1.553626 1.267945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105284 0.000000 3 C 1.449382 2.156414 0.000000 4 H 2.156413 2.365468 1.105285 0.000000 5 C 2.478755 3.404186 1.335234 2.114354 0.000000 6 H 3.474616 4.286334 2.129973 2.464394 1.097700 7 H 2.793645 3.866040 2.142547 3.114634 1.097921 8 C 1.335236 2.114354 2.478755 3.404187 3.009128 9 H 2.129975 2.464395 3.474616 4.286336 4.105012 10 H 2.142547 3.114631 2.793645 3.866039 2.806790 11 C 4.002950 4.833817 3.757655 4.500638 3.287086 12 C 3.754434 4.495223 4.004518 4.834319 3.847969 13 H 4.430510 5.391201 4.002631 4.813874 3.179436 14 H 4.252871 4.942751 3.800896 4.299556 3.445150 15 H 3.799209 4.294819 4.251783 4.938458 4.410446 16 H 3.996824 4.803839 4.433151 5.392337 4.206462 6 7 8 9 10 6 H 0.000000 7 H 1.851505 0.000000 8 C 4.105014 2.806780 0.000000 9 H 5.199575 3.867539 1.097700 0.000000 10 H 3.867551 2.217459 1.097917 1.851500 0.000000 11 C 3.753977 2.926345 3.841002 4.573570 3.386560 12 C 4.582342 3.395871 3.282449 3.746042 2.925085 13 H 3.495190 2.599922 4.194891 5.015759 3.503469 14 H 3.706278 3.415781 4.407028 5.175951 4.150694 15 H 5.178926 4.158396 3.447129 3.707441 3.421879 16 H 5.030485 3.519395 3.170897 3.479515 2.598618 11 12 13 14 15 11 C 0.000000 12 C 1.326118 0.000000 13 H 1.098355 2.130703 0.000000 14 H 1.098255 2.130351 1.848181 0.000000 15 H 2.130349 1.098256 3.119649 2.512767 0.000000 16 H 2.130707 1.098357 2.513741 3.119654 1.848184 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1129048 2.0693813 1.5460559 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1375266010 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.770157077441E-01 A.U. after 10 cycles Convg = 0.4063D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=3.98D-02 Max=2.64D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.92D-03 Max=3.24D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.41D-04 Max=2.73D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.50D-05 Max=2.44D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.56D-06 Max=2.52D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.31D-07 Max=2.46D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.02D-08 Max=3.04D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.78D-09 Max=3.61D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000628930 0.000094080 0.000011046 2 1 0.000088575 -0.000012616 -0.000003270 3 6 0.000628925 0.000092761 -0.000012299 4 1 0.000089044 -0.000013186 0.000003142 5 6 0.000141756 0.000240275 0.000011676 6 1 0.000015157 0.000018350 0.000000646 7 1 -0.000024755 0.000042729 -0.000003393 8 6 0.000148884 0.000240613 -0.000010184 9 1 0.000015739 0.000018544 -0.000000543 10 1 -0.000023647 0.000042239 0.000003548 11 6 -0.000731612 -0.000328169 -0.000021754 12 6 -0.000730971 -0.000325897 0.000021440 13 1 -0.000009146 0.000018266 0.000012279 14 1 -0.000113947 -0.000073373 0.000012624 15 1 -0.000113865 -0.000073126 -0.000012186 16 1 -0.000009068 0.000018509 -0.000012772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731612 RMS 0.000219450 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: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14125 NET REACTION COORDINATE UP TO THIS POINT = 11.31843 # 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 1.264945 0.899009 0.721721 2 1 0 1.530573 1.869360 1.179457 3 6 0 1.264170 0.898789 -0.727662 4 1 0 1.528853 1.869127 -1.185973 5 6 0 0.982387 -0.147947 -1.507253 6 1 0 1.006282 -0.078561 -2.602497 7 1 0 0.703480 -1.133223 -1.111165 8 6 0 0.983444 -0.147343 1.501930 9 1 0 1.008486 -0.077624 2.597127 10 1 0 0.703648 -1.132604 1.106442 11 6 0 -2.157729 -0.695024 -0.657618 12 6 0 -2.157618 -0.686364 0.668459 13 1 0 -1.852420 -1.570986 -1.245734 14 1 0 -2.457717 0.175244 -1.256627 15 1 0 -2.457505 0.191660 1.256096 16 1 0 -1.852145 -1.554546 1.267920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105287 0.000000 3 C 1.449383 2.156404 0.000000 4 H 2.156403 2.365431 1.105289 0.000000 5 C 2.478766 3.404180 1.335222 2.114339 0.000000 6 H 3.474619 4.286310 2.129959 2.464368 1.097700 7 H 2.793686 3.866074 2.142549 3.114633 1.097927 8 C 1.335224 2.114339 2.478765 3.404181 3.009183 9 H 2.129960 2.464368 3.474619 4.286312 4.105065 10 H 2.142549 3.114631 2.793685 3.866073 2.806893 11 C 4.019728 4.853296 3.775518 4.521605 3.298712 12 C 3.772291 4.516148 4.021256 4.853815 3.857882 13 H 4.437310 5.400201 4.010152 4.823998 3.182698 14 H 4.277372 4.971015 3.828285 4.332086 3.464330 15 H 3.826557 4.327276 4.276236 4.966754 4.425414 16 H 4.004312 4.813911 4.439889 5.401321 4.208881 6 7 8 9 10 6 H 0.000000 7 H 1.851506 0.000000 8 C 4.105067 2.806884 0.000000 9 H 5.199625 3.867654 1.097700 0.000000 10 H 3.867664 2.217607 1.097923 1.851500 0.000000 11 C 3.764776 2.929887 3.851047 4.582518 3.389818 12 C 4.591170 3.398916 3.294159 3.756932 2.928789 13 H 3.498616 2.596607 4.197444 5.018216 3.501199 14 H 3.724925 3.424385 4.422136 5.189405 4.157980 15 H 5.192262 4.165461 3.466336 3.726121 3.430593 16 H 5.032819 3.516927 3.174199 3.483001 2.595417 11 12 13 14 15 11 C 0.000000 12 C 1.326106 0.000000 13 H 1.098363 2.130690 0.000000 14 H 1.098259 2.130349 1.848195 0.000000 15 H 2.130347 1.098260 3.119648 2.512777 0.000000 16 H 2.130694 1.098366 2.513708 3.119652 1.848198 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1175409 2.0531465 1.5363082 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0321258218 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.769469862162E-01 A.U. after 10 cycles Convg = 0.4212D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=3.97D-02 Max=2.63D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.92D-03 Max=3.24D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.40D-04 Max=2.73D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.49D-05 Max=2.43D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.55D-06 Max=2.51D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.30D-07 Max=2.49D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.05D-08 Max=3.06D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.78D-09 Max=3.60D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.35 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 0.000611581 0.000088889 0.000011156 2 1 0.000086060 -0.000013077 -0.000003264 3 6 0.000611661 0.000087550 -0.000012414 4 1 0.000086540 -0.000013671 0.000003144 5 6 0.000135880 0.000235194 0.000012080 6 1 0.000014488 0.000017909 0.000000669 7 1 -0.000024117 0.000042300 -0.000003340 8 6 0.000142878 0.000235441 -0.000010605 9 1 0.000015047 0.000018099 -0.000000566 10 1 -0.000023017 0.000041776 0.000003484 11 6 -0.000709449 -0.000318166 -0.000023246 12 6 -0.000708959 -0.000315903 0.000022952 13 1 -0.000008004 0.000021565 0.000013126 14 1 -0.000111348 -0.000074961 0.000013483 15 1 -0.000111291 -0.000074735 -0.000013013 16 1 -0.000007951 0.000021788 -0.000013648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709449 RMS 0.000213147 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: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14124 NET REACTION COORDINATE UP TO THIS POINT = 11.45968 # 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 1.272906 0.900255 0.721716 2 1 0 1.544335 1.869016 1.179422 3 6 0 1.272134 0.900021 -0.727668 4 1 0 1.542704 1.868740 -1.185974 5 6 0 0.984111 -0.144991 -1.507271 6 1 0 1.008509 -0.075749 -2.602513 7 1 0 0.699194 -1.128566 -1.111214 8 6 0 0.985259 -0.144382 1.501961 9 1 0 1.010798 -0.074785 2.597155 10 1 0 0.699549 -1.127973 1.106529 11 6 0 -2.166916 -0.699145 -0.657614 12 6 0 -2.166800 -0.690457 0.668452 13 1 0 -1.852050 -1.571731 -1.245725 14 1 0 -2.476491 0.167761 -1.256629 15 1 0 -2.476268 0.184228 1.256107 16 1 0 -1.851764 -1.555239 1.267894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105291 0.000000 3 C 1.449385 2.156396 0.000000 4 H 2.156394 2.365397 1.105292 0.000000 5 C 2.478775 3.404174 1.335211 2.114326 0.000000 6 H 3.474621 4.286287 2.129946 2.464343 1.097700 7 H 2.793724 3.866106 2.142552 3.114634 1.097933 8 C 1.335212 2.114326 2.478775 3.404174 3.009233 9 H 2.129947 2.464344 3.474621 4.286289 4.105113 10 H 2.142552 3.114631 2.793724 3.866105 2.806987 11 C 4.036460 4.872735 3.793324 4.542519 3.310283 12 C 3.790090 4.537017 4.037950 4.873275 3.867757 13 H 4.443748 5.408837 4.017271 4.833711 3.185561 14 H 4.302136 4.999566 3.855930 4.364888 3.483734 15 H 3.854164 4.360006 4.300959 4.995345 4.440593 16 H 4.011399 4.823572 4.446269 5.409946 4.211001 6 7 8 9 10 6 H 0.000000 7 H 1.851505 0.000000 8 C 4.105114 2.806980 0.000000 9 H 5.199669 3.867758 1.097700 0.000000 10 H 3.867767 2.217742 1.097929 1.851499 0.000000 11 C 3.775523 2.933384 3.861054 4.591429 3.393039 12 C 4.599963 3.401921 3.305815 3.767769 2.932455 13 H 3.501661 2.592939 4.199694 5.020406 3.498668 14 H 3.743785 3.433159 4.437451 5.203044 4.165414 15 H 5.205786 4.172672 3.485771 3.745014 3.439485 16 H 5.034889 3.514199 3.177106 3.486107 2.591871 11 12 13 14 15 11 C 0.000000 12 C 1.326094 0.000000 13 H 1.098372 2.130677 0.000000 14 H 1.098262 2.130348 1.848209 0.000000 15 H 2.130346 1.098264 3.119648 2.512790 0.000000 16 H 2.130681 1.098374 2.513674 3.119652 1.848212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1222555 2.0371565 1.5266711 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9279723308 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.768800894731E-01 A.U. after 10 cycles Convg = 0.4801D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=3.96D-02 Max=2.63D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.91D-03 Max=3.24D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.40D-04 Max=2.72D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.48D-05 Max=2.43D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.55D-06 Max=2.51D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.29D-07 Max=2.52D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.08D-08 Max=3.08D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.78D-09 Max=3.60D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000594761 0.000083833 0.000011282 2 1 0.000083633 -0.000013541 -0.000003261 3 6 0.000594938 0.000082470 -0.000012544 4 1 0.000084126 -0.000014163 0.000003153 5 6 0.000130016 0.000230315 0.000012485 6 1 0.000013832 0.000017485 0.000000692 7 1 -0.000023528 0.000041908 -0.000003294 8 6 0.000136891 0.000230467 -0.000011022 9 1 0.000014366 0.000017672 -0.000000590 10 1 -0.000022433 0.000041347 0.000003427 11 6 -0.000687807 -0.000308490 -0.000024803 12 6 -0.000687452 -0.000306228 0.000024525 13 1 -0.000007040 0.000024905 0.000014010 14 1 -0.000108664 -0.000076647 0.000014380 15 1 -0.000108630 -0.000076441 -0.000013877 16 1 -0.000007008 0.000025109 -0.000014561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000687807 RMS 0.000207024 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: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14124 NET REACTION COORDINATE UP TO THIS POINT = 11.60091 # 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 1.280860 0.901469 0.721711 2 1 0 1.558101 1.868600 1.179390 3 6 0 1.280093 0.901220 -0.727675 4 1 0 1.556564 1.868278 -1.185976 5 6 0 0.985800 -0.142023 -1.507286 6 1 0 1.010691 -0.072929 -2.602526 7 1 0 0.694867 -1.123853 -1.111257 8 6 0 0.987041 -0.141410 1.501991 9 1 0 1.013064 -0.071936 2.597181 10 1 0 0.695415 -1.123290 1.106610 11 6 0 -2.176064 -0.703248 -0.657611 12 6 0 -2.175945 -0.694533 0.668444 13 1 0 -1.851369 -1.572239 -1.245717 14 1 0 -2.495493 0.160076 -1.256631 15 1 0 -2.495262 0.176595 1.256120 16 1 0 -1.851075 -1.555694 1.267867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105294 0.000000 3 C 1.449386 2.156388 0.000000 4 H 2.156386 2.365366 1.105295 0.000000 5 C 2.478783 3.404168 1.335200 2.114314 0.000000 6 H 3.474623 4.286267 2.129933 2.464321 1.097700 7 H 2.793759 3.866137 2.142556 3.114635 1.097939 8 C 1.335201 2.114313 2.478783 3.404168 3.009277 9 H 2.129934 2.464321 3.474623 4.286268 4.105156 10 H 2.142555 3.114632 2.793759 3.866135 2.807073 11 C 4.053143 4.892132 3.811068 4.563378 3.321792 12 C 3.807829 4.557830 4.054599 4.892698 3.877589 13 H 4.449816 5.417103 4.023981 4.843008 3.188018 14 H 4.327164 5.028407 3.883830 4.397967 3.503354 15 H 3.882027 4.393007 4.325948 5.024233 4.455976 16 H 4.018079 4.832815 4.452283 5.418204 4.212814 6 7 8 9 10 6 H 0.000000 7 H 1.851505 0.000000 8 C 4.105156 2.807067 0.000000 9 H 5.199708 3.867853 1.097700 0.000000 10 H 3.867861 2.217867 1.097935 1.851499 0.000000 11 C 3.786212 2.936826 3.871017 4.600300 3.396218 12 C 4.608719 3.404880 3.317413 3.778549 2.936073 13 H 3.504318 2.588908 4.201636 5.022325 3.495870 14 H 3.762851 3.442093 4.452969 5.216864 4.172988 15 H 5.219494 4.180019 3.505426 3.764115 3.448546 16 H 5.036690 3.511202 3.179610 3.488826 2.587970 11 12 13 14 15 11 C 0.000000 12 C 1.326083 0.000000 13 H 1.098381 2.130664 0.000000 14 H 1.098266 2.130348 1.848223 0.000000 15 H 2.130346 1.098267 3.119649 2.512806 0.000000 16 H 2.130668 1.098384 2.513639 3.119653 1.848226 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1270540 2.0214108 1.5171447 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8250991294 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.768149614895E-01 A.U. after 10 cycles Convg = 0.4707D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=3.95D-02 Max=2.62D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.91D-03 Max=3.23D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.39D-04 Max=2.72D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.48D-05 Max=2.43D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.54D-06 Max=2.51D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.28D-07 Max=2.59D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.12D-08 Max=3.10D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.78D-09 Max=3.59D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.39 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 0.000578454 0.000078909 0.000011421 2 1 0.000081291 -0.000014006 -0.000003263 3 6 0.000578737 0.000077520 -0.000012687 4 1 0.000081799 -0.000014660 0.000003166 5 6 0.000124192 0.000225628 0.000012886 6 1 0.000013189 0.000017077 0.000000716 7 1 -0.000022983 0.000041551 -0.000003256 8 6 0.000130949 0.000225683 -0.000011435 9 1 0.000013699 0.000017260 -0.000000613 10 1 -0.000021892 0.000040948 0.000003375 11 6 -0.000666699 -0.000299134 -0.000026422 12 6 -0.000666458 -0.000296862 0.000026160 13 1 -0.000006257 0.000028284 0.000014930 14 1 -0.000105896 -0.000078428 0.000015315 15 1 -0.000105881 -0.000078241 -0.000014780 16 1 -0.000006243 0.000028471 -0.000015513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666699 RMS 0.000201083 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: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14123 NET REACTION COORDINATE UP TO THIS POINT = 11.74214 # 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 1.288807 0.902651 0.721707 2 1 0 1.571871 1.868109 1.179359 3 6 0 1.288046 0.902387 -0.727681 4 1 0 1.570437 1.867737 -1.185980 5 6 0 0.987453 -0.139041 -1.507298 6 1 0 1.012827 -0.070100 -2.602537 7 1 0 0.690494 -1.119083 -1.111294 8 6 0 0.988788 -0.138424 1.502017 9 1 0 1.015282 -0.069079 2.597204 10 1 0 0.691242 -1.118553 1.106685 11 6 0 -2.185168 -0.707333 -0.657607 12 6 0 -2.185047 -0.698591 0.668437 13 1 0 -1.850377 -1.572499 -1.245710 14 1 0 -2.514717 0.152178 -1.256634 15 1 0 -2.514480 0.168751 1.256136 16 1 0 -1.850077 -1.555901 1.267839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105296 0.000000 3 C 1.449388 2.156381 0.000000 4 H 2.156379 2.365339 1.105298 0.000000 5 C 2.478790 3.404163 1.335190 2.114302 0.000000 6 H 3.474623 4.286248 2.129921 2.464300 1.097700 7 H 2.793792 3.866165 2.142560 3.114637 1.097946 8 C 1.335191 2.114302 2.478789 3.404163 3.009316 9 H 2.129922 2.464300 3.474623 4.286249 4.105193 10 H 2.142559 3.114634 2.793792 3.866164 2.807150 11 C 4.069774 4.911486 3.828750 4.584183 3.333235 12 C 3.825504 4.578584 4.071198 4.912083 3.887374 13 H 4.455510 5.424991 4.030274 4.851881 3.190063 14 H 4.352451 5.057537 3.911982 4.431321 3.523185 15 H 3.910142 4.426282 4.351201 5.053417 4.471558 16 H 4.024342 4.841632 4.457924 5.426088 4.214315 6 7 8 9 10 6 H 0.000000 7 H 1.851505 0.000000 8 C 4.105193 2.807145 0.000000 9 H 5.199742 3.867939 1.097700 0.000000 10 H 3.867945 2.217979 1.097941 1.851498 0.000000 11 C 3.796840 2.940205 3.880932 4.609127 3.399347 12 C 4.617432 3.407785 3.328945 3.789266 2.939637 13 H 3.506582 2.584508 4.203264 5.023969 3.492800 14 H 3.782120 3.451175 4.468686 5.230862 4.180694 15 H 5.233384 4.187493 3.525295 3.783418 3.457765 16 H 5.038218 3.507932 3.181703 3.491151 2.583707 11 12 13 14 15 11 C 0.000000 12 C 1.326073 0.000000 13 H 1.098391 2.130652 0.000000 14 H 1.098269 2.130349 1.848237 0.000000 15 H 2.130348 1.098271 3.119650 2.512824 0.000000 16 H 2.130656 1.098393 2.513604 3.119654 1.848240 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1319421 2.0059088 1.5077293 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7235379080 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.767515464800E-01 A.U. after 10 cycles Convg = 0.4963D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=3.95D-02 Max=2.61D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.90D-03 Max=3.22D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.38D-04 Max=2.72D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.47D-05 Max=2.43D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.53D-06 Max=2.51D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.30D-07 Max=2.66D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.14D-08 Max=3.11D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.78D-09 Max=3.58D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000562648 0.000074115 0.000011573 2 1 0.000079025 -0.000014472 -0.000003268 3 6 0.000563052 0.000072695 -0.000012844 4 1 0.000079552 -0.000015160 0.000003185 5 6 0.000118432 0.000221131 0.000013286 6 1 0.000012561 0.000016684 0.000000738 7 1 -0.000022473 0.000041227 -0.000003224 8 6 0.000125076 0.000221085 -0.000011846 9 1 0.000013046 0.000016865 -0.000000636 10 1 -0.000021384 0.000040579 0.000003330 11 6 -0.000646141 -0.000290090 -0.000028103 12 6 -0.000645994 -0.000287798 0.000027856 13 1 -0.000005657 0.000031699 0.000015885 14 1 -0.000103042 -0.000080301 0.000016290 15 1 -0.000103044 -0.000080130 -0.000015720 16 1 -0.000005658 0.000031872 -0.000016501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646141 RMS 0.000195324 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: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14122 NET REACTION COORDINATE UP TO THIS POINT = 11.88336 # 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 1.296746 0.903800 0.721702 2 1 0 1.585649 1.867541 1.179329 3 6 0 1.295993 0.903519 -0.727688 4 1 0 1.584324 1.867115 -1.185985 5 6 0 0.989067 -0.136045 -1.507308 6 1 0 1.014916 -0.067262 -2.602546 7 1 0 0.686071 -1.114252 -1.111325 8 6 0 0.990497 -0.135426 1.502041 9 1 0 1.017450 -0.066213 2.597225 10 1 0 0.687024 -1.113761 1.106754 11 6 0 -2.194228 -0.711401 -0.657604 12 6 0 -2.194106 -0.702631 0.668430 13 1 0 -1.849074 -1.572500 -1.245703 14 1 0 -2.534158 0.144058 -1.256637 15 1 0 -2.533917 0.160685 1.256154 16 1 0 -1.848771 -1.555847 1.267809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105299 0.000000 3 C 1.449389 2.156375 0.000000 4 H 2.156374 2.365315 1.105300 0.000000 5 C 2.478795 3.404158 1.335180 2.114292 0.000000 6 H 3.474624 4.286231 2.129909 2.464281 1.097700 7 H 2.793823 3.866191 2.142565 3.114640 1.097952 8 C 1.335181 2.114291 2.478795 3.404157 3.009349 9 H 2.129910 2.464281 3.474624 4.286232 4.105225 10 H 2.142563 3.114636 2.793821 3.866190 2.807219 11 C 4.086350 4.930795 3.846365 4.604931 3.344607 12 C 3.843111 4.599277 4.087744 4.931428 3.897107 13 H 4.460821 5.432494 4.036144 4.860323 3.191690 14 H 4.377996 5.086957 3.940383 4.464953 3.543219 15 H 3.938507 4.459830 4.376716 5.082898 4.487336 16 H 4.030182 4.850016 4.463186 5.433591 4.215499 6 7 8 9 10 6 H 0.000000 7 H 1.851504 0.000000 8 C 4.105225 2.807215 0.000000 9 H 5.199772 3.868016 1.097700 0.000000 10 H 3.868020 2.218080 1.097947 1.851497 0.000000 11 C 3.807404 2.943514 3.890795 4.617906 3.402421 12 C 4.626100 3.410628 3.340408 3.799917 2.943139 13 H 3.508447 2.579730 4.204574 5.025332 3.489455 14 H 3.801585 3.460394 4.484596 5.245034 4.188525 15 H 5.247451 4.195086 3.545369 3.802915 3.467131 16 H 5.039468 3.504384 3.183379 3.493076 2.579077 11 12 13 14 15 11 C 0.000000 12 C 1.326063 0.000000 13 H 1.098401 2.130640 0.000000 14 H 1.098273 2.130352 1.848251 0.000000 15 H 2.130351 1.098274 3.119653 2.512846 0.000000 16 H 2.130644 1.098403 2.513568 3.119657 1.848254 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1369249 1.9906497 1.4984250 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6233180500 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.766897889724E-01 A.U. after 10 cycles Convg = 0.5402D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=3.90D-03 Max=3.18D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.38D-04 Max=2.71D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.46D-05 Max=2.42D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.52D-06 Max=2.51D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.34D-07 Max=2.73D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.17D-08 Max=3.12D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.78D-09 Max=3.58D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.43 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 0.000547328 0.000069451 0.000011737 2 1 0.000076834 -0.000014935 -0.000003277 3 6 0.000547857 0.000067997 -0.000013013 4 1 0.000077382 -0.000015663 0.000003208 5 6 0.000112772 0.000216813 0.000013680 6 1 0.000011950 0.000016306 0.000000761 7 1 -0.000021993 0.000040932 -0.000003199 8 6 0.000119306 0.000216663 -0.000012250 9 1 0.000012408 0.000016484 -0.000000659 10 1 -0.000020905 0.000040234 0.000003288 11 6 -0.000626145 -0.000281348 -0.000029850 12 6 -0.000626072 -0.000279025 0.000029617 13 1 -0.000005245 0.000035150 0.000016877 14 1 -0.000100100 -0.000082263 0.000017304 15 1 -0.000100116 -0.000082107 -0.000016699 16 1 -0.000005259 0.000035310 -0.000017527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000626145 RMS 0.000189749 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: 86 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14128 NET REACTION COORDINATE UP TO THIS POINT = 12.02464 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304681 0.904914 0.721697 2 1 0 1.599441 1.866895 1.179301 3 6 0 1.303938 0.904617 -0.727694 4 1 0 1.598234 1.866410 -1.185992 5 6 0 0.990641 -0.133033 -1.507315 6 1 0 1.016957 -0.064412 -2.602552 7 1 0 0.681589 -1.109358 -1.111351 8 6 0 0.992167 -0.132413 1.502062 9 1 0 1.019567 -0.063335 2.597244 10 1 0 0.682758 -1.108911 1.106818 11 6 0 -2.203245 -0.715453 -0.657601 12 6 0 -2.203123 -0.706653 0.668424 13 1 0 -1.847462 -1.572231 -1.245697 14 1 0 -2.553818 0.135699 -1.256640 15 1 0 -2.553576 0.152383 1.256175 16 1 0 -1.847157 -1.555520 1.267778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105302 0.000000 3 C 1.449391 2.156370 0.000000 4 H 2.156369 2.365294 1.105303 0.000000 5 C 2.478800 3.404153 1.335170 2.114282 0.000000 6 H 3.474623 4.286216 2.129899 2.464264 1.097700 7 H 2.793850 3.866215 2.142570 3.114644 1.097958 8 C 1.335171 2.114282 2.478799 3.404151 3.009377 9 H 2.129900 2.464264 3.474623 4.286216 4.105252 10 H 2.142568 3.114639 2.793849 3.866214 2.807280 11 C 4.102876 4.950065 3.863919 4.625630 3.355910 12 C 3.860657 4.619917 4.104243 4.950740 3.906790 13 H 4.465746 5.439609 4.041587 4.868330 3.192893 14 H 4.403807 5.116679 3.969043 4.498876 3.563460 15 H 3.967130 4.493663 4.402500 5.112690 4.503312 16 H 4.035595 4.857961 4.468063 5.440709 4.216362 6 7 8 9 10 6 H 0.000000 7 H 1.851503 0.000000 8 C 4.105252 2.807278 0.000000 9 H 5.199797 3.868083 1.097700 0.000000 10 H 3.868086 2.218169 1.097952 1.851496 0.000000 11 C 3.817903 2.946747 3.900607 4.626639 3.405436 12 C 4.634724 3.413405 3.351803 3.810503 2.946575 13 H 3.509910 2.574568 4.205562 5.026412 3.485830 14 H 3.821251 3.469746 4.500704 5.259384 4.196476 15 H 5.261700 4.202793 3.565651 3.822611 3.476640 16 H 5.040437 3.500554 3.184633 3.494597 2.574070 11 12 13 14 15 11 C 0.000000 12 C 1.326054 0.000000 13 H 1.098411 2.130629 0.000000 14 H 1.098276 2.130356 1.848265 0.000000 15 H 2.130354 1.098277 3.119657 2.512871 0.000000 16 H 2.130632 1.098413 2.513531 3.119660 1.848269 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1420096 1.9756256 1.4892277 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5244207477 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.766296070947E-01 A.U. after 10 cycles Convg = 0.5628D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=3.92D-02 Max=2.60D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.89D-03 Max=3.21D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.37D-04 Max=2.71D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.46D-05 Max=2.42D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.52D-06 Max=2.51D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.38D-07 Max=2.79D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.20D-08 Max=3.12D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.78D-09 Max=3.57D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.45 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 0.000532461 0.000064909 0.000011922 2 1 0.000074706 -0.000015404 -0.000003291 3 6 0.000533132 0.000063416 -0.000013204 4 1 0.000075276 -0.000016175 0.000003239 5 6 0.000107245 0.000212673 0.000014083 6 1 0.000011359 0.000015942 0.000000784 7 1 -0.000021530 0.000040674 -0.000003181 8 6 0.000113671 0.000212412 -0.000012662 9 1 0.000011788 0.000016119 -0.000000682 10 1 -0.000020441 0.000039922 0.000003254 11 6 -0.000606727 -0.000272895 -0.000031687 12 6 -0.000606708 -0.000270533 0.000031469 13 1 -0.000005037 0.000038665 0.000017920 14 1 -0.000097053 -0.000084342 0.000018375 15 1 -0.000097079 -0.000084199 -0.000017732 16 1 -0.000005061 0.000038816 -0.000018607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606727 RMS 0.000184358 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 87 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14122 NET REACTION COORDINATE UP TO THIS POINT = 12.16586 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.312603 0.905993 0.721692 2 1 0 1.613235 1.866168 1.179275 3 6 0 1.311873 0.905678 -0.727700 4 1 0 1.612156 1.865621 -1.186001 5 6 0 0.992172 -0.130006 -1.507320 6 1 0 1.018946 -0.061553 -2.602556 7 1 0 0.677052 -1.104403 -1.111371 8 6 0 0.993796 -0.129388 1.502081 9 1 0 1.021630 -0.060447 2.597260 10 1 0 0.678443 -1.104004 1.106876 11 6 0 -2.212209 -0.719485 -0.657598 12 6 0 -2.212087 -0.710655 0.668418 13 1 0 -1.845546 -1.571679 -1.245692 14 1 0 -2.573676 0.127098 -1.256643 15 1 0 -2.573434 0.143840 1.256199 16 1 0 -1.845241 -1.554909 1.267745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105304 0.000000 3 C 1.449392 2.156366 0.000000 4 H 2.156365 2.365276 1.105305 0.000000 5 C 2.478803 3.404148 1.335162 2.114274 0.000000 6 H 3.474623 4.286203 2.129889 2.464249 1.097700 7 H 2.793875 3.866237 2.142575 3.114648 1.097964 8 C 1.335162 2.114273 2.478802 3.404146 3.009401 9 H 2.129890 2.464249 3.474622 4.286202 4.105275 10 H 2.142572 3.114643 2.793873 3.866236 2.807333 11 C 4.119334 4.969277 3.881394 4.646262 3.367130 12 C 3.878122 4.640482 4.120676 4.970000 3.916409 13 H 4.470276 5.446322 4.046592 4.875890 3.193668 14 H 4.429859 5.146677 3.997932 4.533062 3.583883 15 H 3.995981 4.527751 4.428529 5.142766 4.519466 16 H 4.040568 4.865454 4.472545 5.447430 4.216900 6 7 8 9 10 6 H 0.000000 7 H 1.851502 0.000000 8 C 4.105274 2.807332 0.000000 9 H 5.199817 3.868142 1.097700 0.000000 10 H 3.868143 2.218248 1.097958 1.851495 0.000000 11 C 3.828329 2.949898 3.910356 4.635315 3.408385 12 C 4.643294 3.416110 3.363116 3.821012 2.949938 13 H 3.510965 2.569025 4.206224 5.027206 3.481927 14 H 3.841095 3.479214 4.516990 5.273895 4.204535 15 H 5.276114 4.210601 3.586118 3.842482 3.486276 16 H 5.041122 3.496443 3.185459 3.495708 2.568691 11 12 13 14 15 11 C 0.000000 12 C 1.326045 0.000000 13 H 1.098422 2.130617 0.000000 14 H 1.098279 2.130360 1.848279 0.000000 15 H 2.130359 1.098280 3.119661 2.512898 0.000000 16 H 2.130620 1.098424 2.513493 3.119664 1.848283 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1471963 1.9608475 1.4801450 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4269520639 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.765709964713E-01 A.U. after 10 cycles Convg = 0.5234D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=3.89D-03 Max=3.21D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.37D-04 Max=2.71D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.45D-05 Max=2.42D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.51D-06 Max=2.50D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.42D-07 Max=2.85D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.22D-08 Max=3.12D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.78D-09 Max=3.56D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000518053 0.000060521 0.000012090 2 1 0.000072645 -0.000015845 -0.000003301 3 6 0.000518871 0.000058987 -0.000013378 4 1 0.000073240 -0.000016664 0.000003267 5 6 0.000101888 0.000208675 0.000014452 6 1 0.000010788 0.000015592 0.000000805 7 1 -0.000021087 0.000040415 -0.000003163 8 6 0.000108208 0.000208300 -0.000013041 9 1 0.000011189 0.000015767 -0.000000703 10 1 -0.000019997 0.000039605 0.000003218 11 6 -0.000587916 -0.000264729 -0.000033534 12 6 -0.000587929 -0.000262315 0.000033331 13 1 -0.000005004 0.000042145 0.000018969 14 1 -0.000093939 -0.000086439 0.000019454 15 1 -0.000093974 -0.000086305 -0.000018772 16 1 -0.000005035 0.000042289 -0.000019694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000587929 RMS 0.000179151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 88 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14128 NET REACTION COORDINATE UP TO THIS POINT = 12.30713 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320519 0.907037 0.721687 2 1 0 1.627042 1.865359 1.179250 3 6 0 1.319805 0.906703 -0.727707 4 1 0 1.626102 1.864745 -1.186011 5 6 0 0.993661 -0.126963 -1.507322 6 1 0 1.020887 -0.058681 -2.602558 7 1 0 0.672453 -1.099381 -1.111386 8 6 0 0.995383 -0.126347 1.502097 9 1 0 1.023640 -0.057548 2.597274 10 1 0 0.674076 -1.099038 1.106928 11 6 0 -2.221126 -0.723500 -0.657595 12 6 0 -2.221005 -0.714638 0.668412 13 1 0 -1.843329 -1.570832 -1.245687 14 1 0 -2.593742 0.118235 -1.256647 15 1 0 -2.593501 0.135039 1.256225 16 1 0 -1.843023 -1.554000 1.267711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105306 0.000000 3 C 1.449394 2.156363 0.000000 4 H 2.156362 2.365262 1.105308 0.000000 5 C 2.478805 3.404143 1.335153 2.114266 0.000000 6 H 3.474622 4.286191 2.129879 2.464236 1.097700 7 H 2.793897 3.866257 2.142580 3.114652 1.097970 8 C 1.335154 2.114265 2.478803 3.404141 3.009419 9 H 2.129880 2.464236 3.474621 4.286189 4.105293 10 H 2.142577 3.114647 2.793895 3.866256 2.807378 11 C 4.135737 4.988446 3.898804 4.666840 3.378276 12 C 3.895519 4.660988 4.137056 4.989222 3.925973 13 H 4.474408 5.452633 4.051160 4.883001 3.194014 14 H 4.456170 5.176974 4.027072 4.567534 3.604500 15 H 4.025079 4.562118 4.454819 5.173147 4.535809 16 H 4.045102 4.872494 4.476632 5.453751 4.217111 6 7 8 9 10 6 H 0.000000 7 H 1.851501 0.000000 8 C 4.105292 2.807378 0.000000 9 H 5.199833 3.868192 1.097700 0.000000 10 H 3.868192 2.218315 1.097964 1.851494 0.000000 11 C 3.838686 2.952966 3.920049 4.643939 3.411270 12 C 4.651815 3.418744 3.374355 3.831449 2.953228 13 H 3.511613 2.563096 4.206559 5.027712 3.477746 14 H 3.861129 3.488799 4.533465 5.288578 4.212704 15 H 5.290702 4.218510 3.606780 3.862539 3.496040 16 H 5.041522 3.492048 3.185856 3.496407 2.562934 11 12 13 14 15 11 C 0.000000 12 C 1.326036 0.000000 13 H 1.098433 2.130606 0.000000 14 H 1.098283 2.130366 1.848293 0.000000 15 H 2.130365 1.098284 3.119666 2.512928 0.000000 16 H 2.130609 1.098435 2.513455 3.119669 1.848297 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1524932 1.9463004 1.4711686 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.3308428186 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.765138533769E-01 A.U. after 10 cycles Convg = 0.5456D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=3.90D-02 Max=2.59D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.88D-03 Max=3.20D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.36D-04 Max=2.71D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.45D-05 Max=2.42D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.50D-06 Max=2.50D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.46D-07 Max=2.91D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.25D-08 Max=3.11D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.77D-09 Max=3.55D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.49 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 0.000504057 0.000056258 0.000012284 2 1 0.000070633 -0.000016293 -0.000003318 3 6 0.000505033 0.000054676 -0.000013579 4 1 0.000071254 -0.000017163 0.000003303 5 6 0.000096745 0.000204834 0.000014835 6 1 0.000010241 0.000015254 0.000000827 7 1 -0.000020640 0.000040193 -0.000003153 8 6 0.000102960 0.000204339 -0.000013434 9 1 0.000010613 0.000015428 -0.000000724 10 1 -0.000019549 0.000039319 0.000003188 11 6 -0.000569721 -0.000256833 -0.000035498 12 6 -0.000569743 -0.000254356 0.000035311 13 1 -0.000005202 0.000045710 0.000020082 14 1 -0.000090702 -0.000088672 0.000020605 15 1 -0.000090742 -0.000088544 -0.000019880 16 1 -0.000005238 0.000045850 -0.000020849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569743 RMS 0.000174132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 89 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14122 NET REACTION COORDINATE UP TO THIS POINT = 12.44836 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.328421 0.908044 0.721682 2 1 0 1.640848 1.864469 1.179227 3 6 0 1.327726 0.907690 -0.727713 4 1 0 1.640058 1.863781 -1.186022 5 6 0 0.995107 -0.123905 -1.507322 6 1 0 1.022776 -0.055800 -2.602558 7 1 0 0.667797 -1.094297 -1.111396 8 6 0 0.996927 -0.123294 1.502111 9 1 0 1.025595 -0.054638 2.597286 10 1 0 0.669662 -1.094016 1.106974 11 6 0 -2.229988 -0.727495 -0.657592 12 6 0 -2.229869 -0.718600 0.668406 13 1 0 -1.840817 -1.569680 -1.245683 14 1 0 -2.613991 0.109106 -1.256650 15 1 0 -2.613751 0.125974 1.256253 16 1 0 -1.840511 -1.552783 1.267676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105309 0.000000 3 C 1.449395 2.156361 0.000000 4 H 2.156359 2.365250 1.105310 0.000000 5 C 2.478805 3.404139 1.335146 2.114259 0.000000 6 H 3.474620 4.286181 2.129871 2.464224 1.097700 7 H 2.793916 3.866275 2.142585 3.114657 1.097976 8 C 1.335146 2.114258 2.478804 3.404136 3.009433 9 H 2.129872 2.464224 3.474619 4.286178 4.105306 10 H 2.142582 3.114652 2.793914 3.866273 2.807415 11 C 4.152067 5.007550 3.916130 4.687346 3.389336 12 C 3.912830 4.681414 4.153366 5.008386 3.935470 13 H 4.478137 5.458532 4.055283 4.889654 3.193930 14 H 4.482712 5.207538 4.056432 4.602261 3.625288 15 H 4.054395 4.596729 4.481344 5.203804 4.552323 16 H 4.049187 4.879067 4.480316 5.459662 4.216994 6 7 8 9 10 6 H 0.000000 7 H 1.851500 0.000000 8 C 4.105305 2.807417 0.000000 9 H 5.199845 3.868234 1.097700 0.000000 10 H 3.868231 2.218371 1.097969 1.851492 0.000000 11 C 3.848967 2.955950 3.929676 4.652504 3.414089 12 C 4.660280 3.421302 3.385508 3.841805 2.956443 13 H 3.511853 2.556788 4.206566 5.027931 3.473293 14 H 3.881332 3.498487 4.550110 5.303417 4.220972 15 H 5.305449 4.226509 3.627613 3.882761 3.505918 16 H 5.041635 3.487377 3.185821 3.496694 2.556807 11 12 13 14 15 11 C 0.000000 12 C 1.326028 0.000000 13 H 1.098444 2.130595 0.000000 14 H 1.098286 2.130373 1.848307 0.000000 15 H 2.130372 1.098287 3.119672 2.512960 0.000000 16 H 2.130598 1.098447 2.513416 3.119675 1.848311 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1578990 1.9319937 1.4623051 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2361833607 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.764581715672E-01 A.U. after 10 cycles Convg = 0.5614D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=3.89D-02 Max=2.58D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.87D-03 Max=3.19D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.36D-04 Max=2.70D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.44D-05 Max=2.41D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.50D-06 Max=2.50D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.50D-07 Max=2.97D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.27D-08 Max=3.11D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.77D-09 Max=3.54D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000490473 0.000052161 0.000012456 2 1 0.000068678 -0.000016703 -0.000003329 3 6 0.000491617 0.000050532 -0.000013757 4 1 0.000069324 -0.000017627 0.000003336 5 6 0.000091856 0.000201104 0.000015178 6 1 0.000009721 0.000014928 0.000000846 7 1 -0.000020196 0.000039956 -0.000003141 8 6 0.000097963 0.000200483 -0.000013788 9 1 0.000010063 0.000015100 -0.000000744 10 1 -0.000019103 0.000039015 0.000003155 11 6 -0.000552179 -0.000249203 -0.000037461 12 6 -0.000552187 -0.000246652 0.000037290 13 1 -0.000005579 0.000049217 0.000021194 14 1 -0.000087396 -0.000090898 0.000021759 15 1 -0.000087440 -0.000090772 -0.000020989 16 1 -0.000005617 0.000049359 -0.000022004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552187 RMS 0.000169297 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 90 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14137 NET REACTION COORDINATE UP TO THIS POINT = 12.58973 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.336318 0.909016 0.721677 2 1 0 1.654670 1.863495 1.179206 3 6 0 1.335645 0.908640 -0.727719 4 1 0 1.654042 1.862729 -1.186035 5 6 0 0.996512 -0.120828 -1.507320 6 1 0 1.024619 -0.052904 -2.602556 7 1 0 0.663080 -1.089143 -1.111400 8 6 0 0.998432 -0.120223 1.502122 9 1 0 1.027498 -0.051715 2.597296 10 1 0 0.665197 -1.088931 1.107015 11 6 0 -2.238808 -0.731475 -0.657589 12 6 0 -2.238690 -0.722544 0.668401 13 1 0 -1.838017 -1.568208 -1.245680 14 1 0 -2.634445 0.099688 -1.256654 15 1 0 -2.634206 0.116623 1.256283 16 1 0 -1.837710 -1.551242 1.267639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105311 0.000000 3 C 1.449396 2.156360 0.000000 4 H 2.156358 2.365241 1.105312 0.000000 5 C 2.478805 3.404135 1.335138 2.114254 0.000000 6 H 3.474618 4.286172 2.129863 2.464215 1.097700 7 H 2.793933 3.866290 2.142591 3.114663 1.097982 8 C 1.335139 2.114252 2.478803 3.404132 3.009443 9 H 2.129864 2.464215 3.474617 4.286169 4.105315 10 H 2.142587 3.114657 2.793929 3.866288 2.807444 11 C 4.168347 5.026615 3.933397 4.707805 3.400327 12 C 3.930077 4.701784 4.169626 5.027517 3.944915 13 H 4.481466 5.464020 4.058964 4.895852 3.193418 14 H 4.509519 5.238409 4.086048 4.637286 3.646273 15 H 4.083963 4.631626 4.508134 5.234775 4.569026 16 H 4.052826 4.885178 4.483599 5.465166 4.216550 6 7 8 9 10 6 H 0.000000 7 H 1.851499 0.000000 8 C 4.105314 2.807448 0.000000 9 H 5.199853 3.868267 1.097700 0.000000 10 H 3.868262 2.218416 1.097975 1.851491 0.000000 11 C 3.859185 2.958855 3.939252 4.661020 3.416848 12 C 4.668700 3.423792 3.396592 3.852095 2.959591 13 H 3.511687 2.550102 4.206247 5.027862 3.468568 14 H 3.901728 3.508288 4.566946 5.318429 4.229348 15 H 5.320374 4.234606 3.648642 3.903169 3.515921 16 H 5.041463 3.482429 3.185356 3.496568 2.550308 11 12 13 14 15 11 C 0.000000 12 C 1.326020 0.000000 13 H 1.098456 2.130585 0.000000 14 H 1.098289 2.130381 1.848322 0.000000 15 H 2.130380 1.098290 3.119679 2.512994 0.000000 16 H 2.130587 1.098459 2.513377 3.119681 1.848326 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1634233 1.9179033 1.4535411 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1428376138 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.764038210154E-01 A.U. after 10 cycles Convg = 0.4688D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=3.88D-02 Max=2.57D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.86D-03 Max=3.19D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.35D-04 Max=2.70D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.44D-05 Max=2.41D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.49D-06 Max=2.50D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.53D-07 Max=3.02D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.29D-08 Max=3.10D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.76D-09 Max=3.53D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.53 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 0.000477249 0.000048191 0.000012658 2 1 0.000066749 -0.000017120 -0.000003347 3 6 0.000478565 0.000046510 -0.000013966 4 1 0.000067425 -0.000018106 0.000003377 5 6 0.000087271 0.000197501 0.000015545 6 1 0.000009230 0.000014612 0.000000867 7 1 -0.000019725 0.000039755 -0.000003138 8 6 0.000093265 0.000196751 -0.000014165 9 1 0.000009538 0.000014783 -0.000000764 10 1 -0.000018629 0.000038741 0.000003128 11 6 -0.000535286 -0.000241819 -0.000039586 12 6 -0.000535253 -0.000239180 0.000039432 13 1 -0.000006227 0.000052849 0.000022395 14 1 -0.000083931 -0.000093296 0.000023010 15 1 -0.000083976 -0.000093169 -0.000022191 16 1 -0.000006265 0.000052997 -0.000023254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535286 RMS 0.000164650 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 91 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14126 NET REACTION COORDINATE UP TO THIS POINT = 12.73099 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.344194 0.909950 0.721672 2 1 0 1.668475 1.862440 1.179186 3 6 0 1.343547 0.909552 -0.727726 4 1 0 1.668023 1.861589 -1.186048 5 6 0 0.997876 -0.117738 -1.507316 6 1 0 1.026413 -0.049999 -2.602552 7 1 0 0.658315 -1.083929 -1.111400 8 6 0 0.999896 -0.117143 1.502131 9 1 0 1.029348 -0.048782 2.597304 10 1 0 0.660696 -1.083794 1.107049 11 6 0 -2.247569 -0.735432 -0.657587 12 6 0 -2.247451 -0.726463 0.668396 13 1 0 -1.834942 -1.566407 -1.245678 14 1 0 -2.655057 0.089986 -1.256657 15 1 0 -2.654817 0.106993 1.256316 16 1 0 -1.834632 -1.549368 1.267601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105312 0.000000 3 C 1.449398 2.156359 0.000000 4 H 2.156358 2.365234 1.105314 0.000000 5 C 2.478804 3.404131 1.335131 2.114248 0.000000 6 H 3.474616 4.286165 2.129856 2.464207 1.097700 7 H 2.793946 3.866303 2.142596 3.114668 1.097988 8 C 1.335132 2.114247 2.478802 3.404127 3.009448 9 H 2.129857 2.464207 3.474615 4.286161 4.105320 10 H 2.142592 3.114662 2.793942 3.866301 2.807466 11 C 4.184543 5.045599 3.950570 4.728176 3.411231 12 C 3.947227 4.722055 4.185805 5.046574 3.954290 13 H 4.484386 5.469085 4.062197 4.901579 3.192484 14 H 4.536534 5.269521 4.115859 4.672535 3.667410 15 H 4.113719 4.666733 4.535134 5.265995 4.585884 16 H 4.056010 4.890809 4.486473 5.470248 4.215783 6 7 8 9 10 6 H 0.000000 7 H 1.851498 0.000000 8 C 4.105318 2.807472 0.000000 9 H 5.199858 3.868292 1.097700 0.000000 10 H 3.868285 2.218450 1.097980 1.851489 0.000000 11 C 3.869324 2.961682 3.948758 4.669474 3.419547 12 C 4.677060 3.426212 3.407587 3.862298 2.962671 13 H 3.511119 2.543059 4.205607 5.027510 3.463589 14 H 3.922276 3.518183 4.583939 5.333584 4.237816 15 H 5.335445 4.242785 3.669822 3.923721 3.526030 16 H 5.041009 3.477221 3.184466 3.496033 2.543462 11 12 13 14 15 11 C 0.000000 12 C 1.326013 0.000000 13 H 1.098468 2.130575 0.000000 14 H 1.098292 2.130390 1.848336 0.000000 15 H 2.130389 1.098293 3.119686 2.513031 0.000000 16 H 2.130577 1.098471 2.513337 3.119689 1.848341 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1690571 1.9040513 1.4448914 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0509776377 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.763508530974E-01 A.U. after 10 cycles Convg = 0.4691D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=3.86D-02 Max=2.57D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.86D-03 Max=3.18D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.35D-04 Max=2.70D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.43D-05 Max=2.41D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.48D-06 Max=2.50D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.57D-07 Max=3.07D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.31D-08 Max=3.09D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.76D-09 Max=3.53D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.55 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 0.000464393 0.000044436 0.000012801 2 1 0.000064875 -0.000017458 -0.000003350 3 6 0.000465900 0.000042699 -0.000014114 4 1 0.000065578 -0.000018507 0.000003406 5 6 0.000083020 0.000193950 0.000015828 6 1 0.000008773 0.000014306 0.000000883 7 1 -0.000019250 0.000039494 -0.000003124 8 6 0.000088907 0.000193061 -0.000014464 9 1 0.000009048 0.000014477 -0.000000780 10 1 -0.000018155 0.000038404 0.000003089 11 6 -0.000519096 -0.000234683 -0.000041610 12 6 -0.000518995 -0.000231946 0.000041474 13 1 -0.000007013 0.000056299 0.000023537 14 1 -0.000080447 -0.000095562 0.000024208 15 1 -0.000080489 -0.000095429 -0.000023337 16 1 -0.000007050 0.000056459 -0.000024448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519096 RMS 0.000160183 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 92 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14126 NET REACTION COORDINATE UP TO THIS POINT = 12.87225 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.352053 0.910847 0.721667 2 1 0 1.682267 1.861305 1.179168 3 6 0 1.351436 0.910425 -0.727732 4 1 0 1.682006 1.860361 -1.186062 5 6 0 0.999202 -0.114634 -1.507311 6 1 0 1.028163 -0.047084 -2.602547 7 1 0 0.653508 -1.078654 -1.111394 8 6 0 1.001324 -0.114050 1.502138 9 1 0 1.031147 -0.045840 2.597310 10 1 0 0.656163 -1.078604 1.107078 11 6 0 -2.256279 -0.739368 -0.657584 12 6 0 -2.256160 -0.730359 0.668391 13 1 0 -1.831603 -1.564266 -1.245677 14 1 0 -2.675835 0.079983 -1.256659 15 1 0 -2.675592 0.097066 1.256351 16 1 0 -1.831287 -1.547148 1.267562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105314 0.000000 3 C 1.449399 2.156360 0.000000 4 H 2.156358 2.365230 1.105315 0.000000 5 C 2.478801 3.404127 1.335125 2.114244 0.000000 6 H 3.474613 4.286160 2.129850 2.464201 1.097700 7 H 2.793957 3.866313 2.142600 3.114674 1.097993 8 C 1.335125 2.114243 2.478799 3.404122 3.009449 9 H 2.129851 2.464201 3.474612 4.286155 4.105321 10 H 2.142596 3.114667 2.793952 3.866311 2.807480 11 C 4.200667 5.064514 3.967663 4.748470 3.422059 12 C 3.964290 4.742238 4.201914 5.065568 3.963607 13 H 4.486902 5.473728 4.064985 4.906840 3.191135 14 H 4.563769 5.300888 4.145878 4.708026 3.688712 15 H 4.143676 4.702067 4.562356 5.297476 4.602908 16 H 4.058743 4.895961 4.488941 5.474909 4.214699 6 7 8 9 10 6 H 0.000000 7 H 1.851497 0.000000 8 C 4.105319 2.807488 0.000000 9 H 5.199858 3.868308 1.097700 0.000000 10 H 3.868299 2.218474 1.097986 1.851488 0.000000 11 C 3.879394 2.964443 3.958207 4.677873 3.422197 12 C 4.685368 3.428573 3.418504 3.872426 2.965695 13 H 3.510157 2.535671 4.204651 5.026879 3.458367 14 H 3.942988 3.528181 4.601098 5.348890 4.246385 15 H 5.350671 4.251052 3.691164 3.944428 3.536252 16 H 5.040277 3.471761 3.183156 3.495095 2.536276 11 12 13 14 15 11 C 0.000000 12 C 1.326006 0.000000 13 H 1.098481 2.130564 0.000000 14 H 1.098295 2.130399 1.848351 0.000000 15 H 2.130398 1.098296 3.119694 2.513069 0.000000 16 H 2.130567 1.098484 2.513297 3.119697 1.848356 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1748039 1.8904211 1.4363473 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.9605077801 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.762991759703E-01 A.U. after 10 cycles Convg = 0.5292D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=3.85D-02 Max=2.56D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.85D-03 Max=3.17D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.35D-04 Max=2.69D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.43D-05 Max=2.41D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.48D-06 Max=2.50D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.61D-07 Max=3.12D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.32D-08 Max=3.12D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.75D-09 Max=3.52D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.57 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 0.000451863 0.000040851 0.000012946 2 1 0.000063024 -0.000017774 -0.000003353 3 6 0.000453567 0.000039055 -0.000014263 4 1 0.000063756 -0.000018888 0.000003436 5 6 0.000079161 0.000190474 0.000016103 6 1 0.000008350 0.000014007 0.000000898 7 1 -0.000018738 0.000039231 -0.000003111 8 6 0.000084934 0.000189441 -0.000014754 9 1 0.000008591 0.000014177 -0.000000796 10 1 -0.000017643 0.000038063 0.000003050 11 6 -0.000503617 -0.000227777 -0.000043735 12 6 -0.000503416 -0.000224930 0.000043619 13 1 -0.000008052 0.000059791 0.000024733 14 1 -0.000076829 -0.000097917 0.000025469 15 1 -0.000076867 -0.000097772 -0.000024541 16 1 -0.000008084 0.000059968 -0.000025701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503617 RMS 0.000155903 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 93 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14125 NET REACTION COORDINATE UP TO THIS POINT = 13.01350 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.359892 0.911707 0.721663 2 1 0 1.696038 1.860091 1.179152 3 6 0 1.359309 0.911260 -0.727738 4 1 0 1.695982 1.859048 -1.186077 5 6 0 1.000496 -0.111516 -1.507303 6 1 0 1.029872 -0.044159 -2.602540 7 1 0 0.648667 -1.073320 -1.111384 8 6 0 1.002719 -0.110947 1.502142 9 1 0 1.032900 -0.042888 2.597314 10 1 0 0.651609 -1.073365 1.107100 11 6 0 -2.264941 -0.743282 -0.657582 12 6 0 -2.264818 -0.734231 0.668386 13 1 0 -1.828015 -1.561773 -1.245677 14 1 0 -2.696767 0.069669 -1.256661 15 1 0 -2.696519 0.086835 1.256389 16 1 0 -1.827690 -1.544571 1.267521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105315 0.000000 3 C 1.449401 2.156361 0.000000 4 H 2.156359 2.365229 1.105317 0.000000 5 C 2.478798 3.404123 1.335118 2.114240 0.000000 6 H 3.474610 4.286156 2.129844 2.464197 1.097699 7 H 2.793964 3.866321 2.142605 3.114680 1.097999 8 C 1.335119 2.114239 2.478796 3.404118 3.009446 9 H 2.129846 2.464197 3.474609 4.286151 4.105318 10 H 2.142600 3.114673 2.793959 3.866319 2.807486 11 C 4.216719 5.083355 3.984673 4.768684 3.432817 12 C 3.981265 4.762328 4.217950 5.084493 3.972867 13 H 4.489018 5.477946 4.067332 4.911632 3.189383 14 H 4.591217 5.332498 4.176097 4.743744 3.710175 15 H 4.173825 4.737611 4.589790 5.329207 4.620092 16 H 4.061027 4.900632 4.491005 5.479145 4.213304 6 7 8 9 10 6 H 0.000000 7 H 1.851495 0.000000 8 C 4.105315 2.807496 0.000000 9 H 5.199855 3.868315 1.097699 0.000000 10 H 3.868304 2.218486 1.097991 1.851486 0.000000 11 C 3.889400 2.967149 3.967601 4.686219 3.424809 12 C 4.693628 3.430883 3.429349 3.882482 2.968674 13 H 3.508810 2.527958 4.203387 5.025975 3.452917 14 H 3.963860 3.538284 4.618421 5.364346 4.255057 15 H 5.366049 4.259410 3.712664 3.965283 3.546591 16 H 5.039273 3.466065 3.181437 3.493763 2.528773 11 12 13 14 15 11 C 0.000000 12 C 1.325999 0.000000 13 H 1.098494 2.130555 0.000000 14 H 1.098298 2.130409 1.848366 0.000000 15 H 2.130408 1.098299 3.119702 2.513109 0.000000 16 H 2.130557 1.098497 2.513257 3.119705 1.848371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1806618 1.8770070 1.4279070 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8714035470 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.762487446360E-01 A.U. after 10 cycles Convg = 0.5340D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=3.83D-02 Max=2.55D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.84D-03 Max=3.16D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.34D-04 Max=2.69D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.42D-05 Max=2.40D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.49D-06 Max=2.52D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.65D-07 Max=3.17D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.34D-08 Max=3.14D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.75D-09 Max=3.52D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000439639 0.000037466 0.000013066 2 1 0.000061200 -0.000018038 -0.000003350 3 6 0.000441542 0.000035612 -0.000014386 4 1 0.000061958 -0.000019221 0.000003461 5 6 0.000075731 0.000187031 0.000016339 6 1 0.000007966 0.000013715 0.000000911 7 1 -0.000018192 0.000038936 -0.000003094 8 6 0.000081383 0.000185847 -0.000015008 9 1 0.000008173 0.000013884 -0.000000809 10 1 -0.000017099 0.000037685 0.000003005 11 6 -0.000488865 -0.000221093 -0.000045888 12 6 -0.000488532 -0.000218120 0.000045792 13 1 -0.000009308 0.000063234 0.000025942 14 1 -0.000073114 -0.000100270 0.000026751 15 1 -0.000073147 -0.000100105 -0.000025760 16 1 -0.000009336 0.000063437 -0.000026972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488865 RMS 0.000151803 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 94 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14125 NET REACTION COORDINATE UP TO THIS POINT = 13.15475 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.367707 0.912532 0.721659 2 1 0 1.709776 1.858802 1.179137 3 6 0 1.367163 0.912059 -0.727744 4 1 0 1.709942 1.857652 -1.186093 5 6 0 1.001761 -0.108387 -1.507294 6 1 0 1.031546 -0.041225 -2.602531 7 1 0 0.643806 -1.067931 -1.111369 8 6 0 1.004087 -0.107835 1.502144 9 1 0 1.034610 -0.039928 2.597315 10 1 0 0.647046 -1.068080 1.107116 11 6 0 -2.273556 -0.747175 -0.657579 12 6 0 -2.273428 -0.738077 0.668382 13 1 0 -1.824193 -1.558919 -1.245679 14 1 0 -2.717845 0.059035 -1.256662 15 1 0 -2.717586 0.076289 1.256429 16 1 0 -1.823854 -1.541626 1.267478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105317 0.000000 3 C 1.449402 2.156363 0.000000 4 H 2.156361 2.365230 1.105318 0.000000 5 C 2.478794 3.404119 1.335112 2.114237 0.000000 6 H 3.474607 4.286154 2.129840 2.464195 1.097699 7 H 2.793968 3.866326 2.142609 3.114686 1.098004 8 C 1.335113 2.114236 2.478791 3.404114 3.009439 9 H 2.129841 2.464195 3.474606 4.286148 4.105311 10 H 2.142604 3.114678 2.793962 3.866324 2.807485 11 C 4.232697 5.102115 4.001602 4.788811 3.443512 12 C 3.998152 4.782319 4.233913 5.103345 3.982078 13 H 4.490737 5.481742 4.069244 4.915956 3.187241 14 H 4.618868 5.364336 4.206506 4.779676 3.731798 15 H 4.204153 4.773349 4.617426 5.361172 4.637436 16 H 4.062865 4.904820 4.492669 5.482957 4.211608 6 7 8 9 10 6 H 0.000000 7 H 1.851494 0.000000 8 C 4.105308 2.807497 0.000000 9 H 5.199848 3.868315 1.097699 0.000000 10 H 3.868301 2.218488 1.097996 1.851485 0.000000 11 C 3.899347 2.969817 3.976947 4.694519 3.427397 12 C 4.701844 3.433158 3.440126 3.892469 2.971626 13 H 3.507092 2.519946 4.201826 5.024808 3.447258 14 H 3.984890 3.548500 4.635906 5.379949 4.263839 15 H 5.381577 4.267864 3.734317 3.986284 3.557053 16 H 5.038004 3.460152 3.179320 3.492046 2.520974 11 12 13 14 15 11 C 0.000000 12 C 1.325993 0.000000 13 H 1.098507 2.130545 0.000000 14 H 1.098301 2.130419 1.848380 0.000000 15 H 2.130418 1.098302 3.119712 2.513149 0.000000 16 H 2.130547 1.098510 2.513217 3.119714 1.848386 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1866275 1.8638018 1.4195677 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7836253346 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.761995145625E-01 A.U. after 10 cycles Convg = 0.5561D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=3.82D-02 Max=2.55D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.83D-03 Max=3.15D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.34D-04 Max=2.69D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.42D-05 Max=2.40D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.50D-06 Max=2.54D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.69D-07 Max=3.21D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.35D-08 Max=3.15D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.74D-09 Max=3.52D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000427694 0.000034295 0.000013156 2 1 0.000059392 -0.000018241 -0.000003338 3 6 0.000429798 0.000032385 -0.000014476 4 1 0.000060182 -0.000019496 0.000003479 5 6 0.000072769 0.000183592 0.000016528 6 1 0.000007624 0.000013427 0.000000921 7 1 -0.000017604 0.000038598 -0.000003071 8 6 0.000078291 0.000182255 -0.000015219 9 1 0.000007794 0.000013595 -0.000000820 10 1 -0.000016512 0.000037262 0.000002953 11 6 -0.000474856 -0.000214616 -0.000048064 12 6 -0.000474354 -0.000211504 0.000047990 13 1 -0.000010782 0.000066618 0.000027161 14 1 -0.000069303 -0.000102607 0.000028051 15 1 -0.000069329 -0.000102416 -0.000026992 16 1 -0.000010804 0.000066853 -0.000028259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474856 RMS 0.000147880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 95 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14125 NET REACTION COORDINATE UP TO THIS POINT = 13.29600 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.375496 0.913322 0.721655 2 1 0 1.723470 1.857442 1.179125 3 6 0 1.374996 0.912821 -0.727749 4 1 0 1.723874 1.856177 -1.186109 5 6 0 1.003006 -0.105247 -1.507283 6 1 0 1.033190 -0.038284 -2.602521 7 1 0 0.638940 -1.062492 -1.111350 8 6 0 1.005433 -0.104716 1.502144 9 1 0 1.036283 -0.036962 2.597315 10 1 0 0.642492 -1.062755 1.107125 11 6 0 -2.282130 -0.751045 -0.657577 12 6 0 -2.281993 -0.741897 0.668378 13 1 0 -1.820157 -1.555694 -1.245682 14 1 0 -2.739058 0.048072 -1.256661 15 1 0 -2.738783 0.065422 1.256471 16 1 0 -1.819798 -1.538302 1.267434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105318 0.000000 3 C 1.449404 2.156366 0.000000 4 H 2.156364 2.365234 1.105320 0.000000 5 C 2.478788 3.404116 1.335107 2.114235 0.000000 6 H 3.474604 4.286154 2.129836 2.464194 1.097699 7 H 2.793968 3.866328 2.142612 3.114691 1.098009 8 C 1.335107 2.114233 2.478786 3.404109 3.009427 9 H 2.129837 2.464194 3.474603 4.286146 4.105300 10 H 2.142607 3.114683 2.793962 3.866326 2.807476 11 C 4.248602 5.120791 4.018450 4.808848 3.454153 12 C 4.014949 4.802203 4.249803 5.122117 3.991246 13 H 4.492065 5.485114 4.070727 4.919814 3.184726 14 H 4.646713 5.396390 4.237095 4.815805 3.753579 15 H 4.234649 4.809264 4.645254 5.393358 4.654938 16 H 4.064264 4.908525 4.493936 5.486344 4.209622 6 7 8 9 10 6 H 0.000000 7 H 1.851493 0.000000 8 C 4.105296 2.807490 0.000000 9 H 5.199837 3.868306 1.097699 0.000000 10 H 3.868289 2.218478 1.098000 1.851483 0.000000 11 C 3.909243 2.972466 3.986252 4.702776 3.429978 12 C 4.710021 3.435413 3.450846 3.902395 2.974569 13 H 3.505016 2.511663 4.199981 5.023388 3.441414 14 H 4.006077 3.558839 4.653553 5.395698 4.272739 15 H 5.397255 4.276421 3.756122 4.007427 3.567647 16 H 5.036482 3.454041 3.176820 3.489957 2.512909 11 12 13 14 15 11 C 0.000000 12 C 1.325986 0.000000 13 H 1.098520 2.130536 0.000000 14 H 1.098304 2.130430 1.848395 0.000000 15 H 2.130429 1.098305 3.119721 2.513192 0.000000 16 H 2.130538 1.098524 2.513177 3.119724 1.848401 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1926957 1.8507974 1.4113264 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6971219599 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.761514433837E-01 A.U. after 10 cycles Convg = 0.5260D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=3.81D-02 Max=2.54D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.82D-03 Max=3.14D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.33D-04 Max=2.68D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.41D-05 Max=2.40D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.51D-06 Max=2.55D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.72D-07 Max=3.25D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.36D-08 Max=3.17D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.73D-09 Max=3.51D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000415995 0.000031358 0.000013207 2 1 0.000057601 -0.000018374 -0.000003316 3 6 0.000418317 0.000029385 -0.000014526 4 1 0.000058419 -0.000019703 0.000003490 5 6 0.000070303 0.000180133 0.000016664 6 1 0.000007326 0.000013143 0.000000929 7 1 -0.000016970 0.000038205 -0.000003041 8 6 0.000075695 0.000178633 -0.000015380 9 1 0.000007457 0.000013311 -0.000000829 10 1 -0.000015880 0.000036779 0.000002892 11 6 -0.000461596 -0.000208334 -0.000050260 12 6 -0.000460891 -0.000205068 0.000050209 13 1 -0.000012473 0.000069933 0.000028386 14 1 -0.000065398 -0.000104918 0.000029369 15 1 -0.000065416 -0.000104693 -0.000028233 16 1 -0.000012489 0.000070210 -0.000029560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461596 RMS 0.000144129 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 96 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14124 NET REACTION COORDINATE UP TO THIS POINT = 13.43724 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.383255 0.914079 0.721651 2 1 0 1.737104 1.856017 1.179115 3 6 0 1.382804 0.913548 -0.727755 4 1 0 1.737765 1.854628 -1.186125 5 6 0 1.004237 -0.102099 -1.507270 6 1 0 1.034813 -0.035338 -2.602510 7 1 0 0.634088 -1.057009 -1.111326 8 6 0 1.006766 -0.101593 1.502141 9 1 0 1.037925 -0.033991 2.597312 10 1 0 0.637964 -1.057398 1.107128 11 6 0 -2.290665 -0.754891 -0.657574 12 6 0 -2.290516 -0.745689 0.668374 13 1 0 -1.815926 -1.552088 -1.245687 14 1 0 -2.760397 0.036772 -1.256658 15 1 0 -2.760099 0.054225 1.256516 16 1 0 -1.815538 -1.534588 1.267389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105319 0.000000 3 C 1.449406 2.156370 0.000000 4 H 2.156367 2.365240 1.105321 0.000000 5 C 2.478782 3.404112 1.335101 2.114233 0.000000 6 H 3.474600 4.286155 2.129833 2.464196 1.097699 7 H 2.793965 3.866327 2.142614 3.114696 1.098014 8 C 1.335102 2.114231 2.478780 3.404105 3.009412 9 H 2.129834 2.464196 3.474599 4.286147 4.105286 10 H 2.142609 3.114687 2.793959 3.866325 2.807459 11 C 4.264436 5.139377 4.035218 4.828789 3.464751 12 C 4.031657 4.821976 4.265621 5.140804 4.000379 13 H 4.493012 5.488065 4.071791 4.923208 3.181856 14 H 4.674743 5.428642 4.267855 4.852117 3.775521 15 H 4.265303 4.845335 4.673264 5.425746 4.672598 16 H 4.065228 4.911747 4.494815 5.489306 4.207361 6 7 8 9 10 6 H 0.000000 7 H 1.851492 0.000000 8 C 4.105281 2.807476 0.000000 9 H 5.199823 3.868288 1.097698 0.000000 10 H 3.868269 2.218457 1.098005 1.851481 0.000000 11 C 3.919099 2.975121 3.995525 4.710998 3.432572 12 C 4.718167 3.437668 3.461517 3.912268 2.977527 13 H 3.502600 2.503142 4.197867 5.021726 3.435409 14 H 4.027422 3.569314 4.671363 5.411594 4.281769 15 H 5.413081 4.285092 3.778079 4.028710 3.578387 16 H 5.034716 3.447758 3.173954 3.487513 2.504609 11 12 13 14 15 11 C 0.000000 12 C 1.325981 0.000000 13 H 1.098534 2.130528 0.000000 14 H 1.098307 2.130442 1.848410 0.000000 15 H 2.130440 1.098308 3.119731 2.513234 0.000000 16 H 2.130530 1.098538 2.513137 3.119734 1.848416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1988600 1.8379849 1.4031797 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6118314405 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.761044909032E-01 A.U. after 10 cycles Convg = 0.5582D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=3.80D-02 Max=2.53D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.81D-03 Max=3.13D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.33D-04 Max=2.68D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.41D-05 Max=2.40D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.52D-06 Max=2.57D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.76D-07 Max=3.29D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.37D-08 Max=3.19D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.73D-09 Max=3.51D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.66 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 0.000404522 0.000028667 0.000013213 2 1 0.000055820 -0.000018427 -0.000003283 3 6 0.000407066 0.000026632 -0.000014526 4 1 0.000056667 -0.000019833 0.000003490 5 6 0.000068365 0.000176623 0.000016738 6 1 0.000007074 0.000012860 0.000000932 7 1 -0.000016284 0.000037745 -0.000003002 8 6 0.000073618 0.000174954 -0.000015482 9 1 0.000007166 0.000013026 -0.000000834 10 1 -0.000015200 0.000036230 0.000002821 11 6 -0.000449092 -0.000202230 -0.000052471 12 6 -0.000448144 -0.000198799 0.000052443 13 1 -0.000014378 0.000073169 0.000029615 14 1 -0.000061402 -0.000107191 0.000030701 15 1 -0.000061411 -0.000106922 -0.000029481 16 1 -0.000014386 0.000073496 -0.000030874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449092 RMS 0.000140547 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 97 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14124 NET REACTION COORDINATE UP TO THIS POINT = 13.57848 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.390979 0.914804 0.721648 2 1 0 1.750663 1.854533 1.179108 3 6 0 1.390583 0.914242 -0.727760 4 1 0 1.751600 1.853012 -1.186141 5 6 0 1.005463 -0.098946 -1.507256 6 1 0 1.036421 -0.032388 -2.602497 7 1 0 0.629269 -1.051490 -1.111298 8 6 0 1.008094 -0.098468 1.502136 9 1 0 1.039544 -0.031017 2.597308 10 1 0 0.633484 -1.052017 1.107123 11 6 0 -2.299169 -0.758713 -0.657572 12 6 0 -2.299003 -0.749451 0.668371 13 1 0 -1.811520 -1.548091 -1.245695 14 1 0 -2.781853 0.025126 -1.256654 15 1 0 -2.781523 0.042692 1.256563 16 1 0 -1.811096 -1.530474 1.267341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105320 0.000000 3 C 1.449408 2.156374 0.000000 4 H 2.156371 2.365249 1.105321 0.000000 5 C 2.478775 3.404108 1.335096 2.114232 0.000000 6 H 3.474597 4.286158 2.129831 2.464199 1.097698 7 H 2.793959 3.866323 2.142616 3.114700 1.098018 8 C 1.335097 2.114230 2.478772 3.404101 3.009393 9 H 2.129832 2.464199 3.474596 4.286148 4.105267 10 H 2.142610 3.114691 2.793952 3.866321 2.807435 11 C 4.280199 5.157866 4.051910 4.848630 3.475320 12 C 4.048278 4.841630 4.281366 5.159400 4.009489 13 H 4.493584 5.490598 4.072444 4.926142 3.178652 14 H 4.702950 5.461077 4.298776 4.888592 3.797625 15 H 4.296102 4.881544 4.701447 5.458320 4.690418 16 H 4.065766 4.914487 4.495310 5.491844 4.204838 6 7 8 9 10 6 H 0.000000 7 H 1.851490 0.000000 8 C 4.105262 2.807454 0.000000 9 H 5.199806 3.868262 1.097698 0.000000 10 H 3.868241 2.218426 1.098009 1.851479 0.000000 11 C 3.928924 2.977808 4.004778 4.719194 3.435205 12 C 4.726289 3.439946 3.472151 3.922097 2.980525 13 H 3.499863 2.494420 4.195498 5.019836 3.429270 14 H 4.048928 3.579942 4.689338 5.427637 4.290945 15 H 5.429058 4.293892 3.800188 4.050134 3.589289 16 H 5.032719 3.441327 3.170741 3.484728 2.496109 11 12 13 14 15 11 C 0.000000 12 C 1.325975 0.000000 13 H 1.098548 2.130519 0.000000 14 H 1.098310 2.130454 1.848425 0.000000 15 H 2.130452 1.098311 3.119742 2.513278 0.000000 16 H 2.130521 1.098552 2.513098 3.119745 1.848431 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2051117 1.8253546 1.3951237 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5276818896 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.760586190025E-01 A.U. after 10 cycles Convg = 0.5695D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=3.80D-02 Max=2.53D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.80D-03 Max=3.12D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.33D-04 Max=2.68D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.41D-05 Max=2.40D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.52D-06 Max=2.59D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.79D-07 Max=3.33D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.38D-08 Max=3.21D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.72D-09 Max=3.50D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393249 0.000026235 0.000013168 2 1 0.000054046 -0.000018393 -0.000003236 3 6 0.000396020 0.000024140 -0.000014471 4 1 0.000054924 -0.000019875 0.000003478 5 6 0.000066977 0.000173030 0.000016742 6 1 0.000006869 0.000012576 0.000000932 7 1 -0.000015548 0.000037209 -0.000002952 8 6 0.000072081 0.000171189 -0.000015520 9 1 0.000006921 0.000012741 -0.000000836 10 1 -0.000014467 0.000035602 0.000002738 11 6 -0.000437345 -0.000196293 -0.000054699 12 6 -0.000436109 -0.000192680 0.000054695 13 1 -0.000016491 0.000076324 0.000030849 14 1 -0.000057317 -0.000109420 0.000032049 15 1 -0.000057317 -0.000109098 -0.000030735 16 1 -0.000016494 0.000076712 -0.000032201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437345 RMS 0.000137126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 98 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14123 NET REACTION COORDINATE UP TO THIS POINT = 13.71971 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.398665 0.915501 0.721645 2 1 0 1.764128 1.852999 1.179103 3 6 0 1.398329 0.914905 -0.727764 4 1 0 1.765361 1.851335 -1.186157 5 6 0 1.006694 -0.095792 -1.507241 6 1 0 1.038024 -0.029437 -2.602483 7 1 0 0.624509 -1.045945 -1.111266 8 6 0 1.009427 -0.095346 1.502128 9 1 0 1.041149 -0.028044 2.597301 10 1 0 0.629076 -1.046622 1.107112 11 6 0 -2.307647 -0.762509 -0.657569 12 6 0 -2.307458 -0.753182 0.668368 13 1 0 -1.806962 -1.543694 -1.245705 14 1 0 -2.803419 0.013125 -1.256646 15 1 0 -2.803046 0.030815 1.256613 16 1 0 -1.806489 -1.525949 1.267292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105320 0.000000 3 C 1.449409 2.156379 0.000000 4 H 2.156376 2.365260 1.105322 0.000000 5 C 2.478767 3.404105 1.335091 2.114231 0.000000 6 H 3.474593 4.286162 2.129829 2.464205 1.097698 7 H 2.793949 3.866315 2.142616 3.114704 1.098022 8 C 1.335092 2.114229 2.478764 3.404097 3.009370 9 H 2.129831 2.464205 3.474592 4.286152 4.105245 10 H 2.142610 3.114695 2.793941 3.866313 2.807403 11 C 4.295893 5.176253 4.068526 4.868366 3.485874 12 C 4.064812 4.861157 4.297041 5.177898 4.018587 13 H 4.493790 5.492713 4.072697 4.928616 3.175135 14 H 4.731324 5.493678 4.329851 4.925215 3.819899 15 H 4.327036 4.917870 4.729791 5.491062 4.708401 16 H 4.065885 4.916744 4.495428 5.493957 4.202069 6 7 8 9 10 6 H 0.000000 7 H 1.851489 0.000000 8 C 4.105240 2.807424 0.000000 9 H 5.199785 3.868227 1.097698 0.000000 10 H 3.868204 2.218383 1.098012 1.851477 0.000000 11 C 3.938731 2.980556 4.014022 4.727372 3.437901 12 C 4.734398 3.442272 3.482762 3.931892 2.983595 13 H 3.496823 2.485534 4.192892 5.017731 3.423026 14 H 4.070599 3.590745 4.707483 5.443832 4.300284 15 H 5.445189 4.302836 3.822453 4.071701 3.600373 16 H 5.030503 3.434777 3.167199 3.481621 2.487446 11 12 13 14 15 11 C 0.000000 12 C 1.325969 0.000000 13 H 1.098562 2.130511 0.000000 14 H 1.098313 2.130466 1.848440 0.000000 15 H 2.130464 1.098313 3.119753 2.513322 0.000000 16 H 2.130513 1.098566 2.513059 3.119757 1.848447 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2114408 1.8128964 1.3871545 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4445933424 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.760137914228E-01 A.U. after 10 cycles Convg = 0.5982D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=3.79D-02 Max=2.52D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.79D-03 Max=3.11D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.32D-04 Max=2.68D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.40D-05 Max=2.39D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.53D-06 Max=2.60D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.82D-07 Max=3.37D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.39D-08 Max=3.22D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.71D-09 Max=3.50D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000382150 0.000024077 0.000013065 2 1 0.000052277 -0.000018262 -0.000003173 3 6 0.000385158 0.000021920 -0.000014353 4 1 0.000053186 -0.000019823 0.000003452 5 6 0.000066148 0.000169328 0.000016671 6 1 0.000006715 0.000012290 0.000000927 7 1 -0.000014758 0.000036586 -0.000002891 8 6 0.000071098 0.000167307 -0.000015488 9 1 0.000006724 0.000012454 -0.000000833 10 1 -0.000013681 0.000034885 0.000002642 11 6 -0.000426343 -0.000190504 -0.000056948 12 6 -0.000424776 -0.000186694 0.000056967 13 1 -0.000018809 0.000079401 0.000032088 14 1 -0.000053143 -0.000111604 0.000033414 15 1 -0.000053136 -0.000111220 -0.000031996 16 1 -0.000018808 0.000079859 -0.000033545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426343 RMS 0.000133862 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 99 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14123 NET REACTION COORDINATE UP TO THIS POINT = 13.86094 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406307 0.916171 0.721643 2 1 0 1.777481 1.851423 1.179100 3 6 0 1.406038 0.915540 -0.727769 4 1 0 1.779031 1.849607 -1.186172 5 6 0 1.007942 -0.092639 -1.507224 6 1 0 1.039634 -0.026489 -2.602468 7 1 0 0.619831 -1.040383 -1.111230 8 6 0 1.010775 -0.092230 1.502117 9 1 0 1.042748 -0.025074 2.597291 10 1 0 0.624766 -1.041224 1.107093 11 6 0 -2.316106 -0.766279 -0.657566 12 6 0 -2.315888 -0.756881 0.668365 13 1 0 -1.802271 -1.538885 -1.245718 14 1 0 -2.825089 0.000761 -1.256636 15 1 0 -2.824661 0.018587 1.256666 16 1 0 -1.801737 -1.520999 1.267240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105321 0.000000 3 C 1.449411 2.156385 0.000000 4 H 2.156382 2.365273 1.105323 0.000000 5 C 2.478758 3.404101 1.335087 2.114231 0.000000 6 H 3.474589 4.286168 2.129829 2.464212 1.097697 7 H 2.793935 3.866304 2.142615 3.114708 1.098026 8 C 1.335087 2.114229 2.478755 3.404093 3.009343 9 H 2.129830 2.464212 3.474588 4.286157 4.105219 10 H 2.142609 3.114698 2.793927 3.866303 2.807364 11 C 4.311521 5.194532 4.085071 4.887989 3.496428 12 C 4.081259 4.880550 4.312646 5.196292 4.027686 13 H 4.493638 5.494411 4.072558 4.930634 3.171327 14 H 4.759860 5.526428 4.361073 4.961967 3.842349 15 H 4.358096 4.954292 4.758290 5.523955 4.726554 16 H 4.065590 4.918516 4.495176 5.495645 4.199067 6 7 8 9 10 6 H 0.000000 7 H 1.851487 0.000000 8 C 4.105213 2.807386 0.000000 9 H 5.199761 3.868183 1.097697 0.000000 10 H 3.868158 2.218329 1.098015 1.851475 0.000000 11 C 3.948534 2.983400 4.023271 4.735544 3.440689 12 C 4.742504 3.444674 3.493364 3.941666 2.986767 13 H 3.493499 2.476524 4.190064 5.015424 3.416708 14 H 4.092442 3.601749 4.725803 5.460182 4.309808 15 H 5.461476 4.311946 3.844879 4.093414 3.611664 16 H 5.028080 3.428134 3.163348 3.478207 2.478658 11 12 13 14 15 11 C 0.000000 12 C 1.325964 0.000000 13 H 1.098576 2.130504 0.000000 14 H 1.098316 2.130478 1.848455 0.000000 15 H 2.130476 1.098316 3.119764 2.513366 0.000000 16 H 2.130506 1.098581 2.513021 3.119768 1.848462 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2178354 1.8006001 1.3792680 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3624799346 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.759699734295E-01 A.U. after 10 cycles Convg = 0.6453D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. 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=3.79D-02 Max=2.51D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.78D-03 Max=3.10D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.32D-04 Max=2.67D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.40D-05 Max=2.39D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.54D-06 Max=2.62D-05 LinEq1: Iter= 6 NonCon= 42 RMS=4.85D-07 Max=3.40D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.39D-08 Max=3.23D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.70D-09 Max=3.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.74 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 0.000371199 0.000022201 0.000012898 2 1 0.000050509 -0.000018027 -0.000003095 3 6 0.000374455 0.000019983 -0.000014166 4 1 0.000051452 -0.000019667 0.000003411 5 6 0.000065888 0.000165486 0.000016517 6 1 0.000006609 0.000012000 0.000000918 7 1 -0.000013915 0.000035867 -0.000002816 8 6 0.000070679 0.000163279 -0.000015376 9 1 0.000006574 0.000012161 -0.000000827 10 1 -0.000012842 0.000034072 0.000002533 11 6 -0.000416070 -0.000184846 -0.000059227 12 6 -0.000414128 -0.000180822 0.000059270 13 1 -0.000021332 0.000082410 0.000033340 14 1 -0.000048880 -0.000113753 0.000034803 15 1 -0.000048868 -0.000113295 -0.000033270 16 1 -0.000021330 0.000082950 -0.000034913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416070 RMS 0.000130749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 100 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14123 NET REACTION COORDINATE UP TO THIS POINT = 14.00217 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.144485 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy Rx Coord 1 0.00000 0.00000 2 -0.00063 0.01781 3 -0.00710 0.15890 4 -0.01271 0.30005 5 -0.01761 0.44122 6 -0.02192 0.58240 7 -0.02574 0.72359 8 -0.02915 0.86479 9 -0.03223 1.00600 10 -0.03501 1.14724 11 -0.03755 1.28848 12 -0.03986 1.42974 13 -0.04196 1.57100 14 -0.04388 1.71227 15 -0.04563 1.85353 16 -0.04722 1.99480 17 -0.04867 2.13607 18 -0.04998 2.27734 19 -0.05117 2.41861 20 -0.05225 2.55987 21 -0.05324 2.70114 22 -0.05413 2.84242 23 -0.05494 2.98369 24 -0.05568 3.12496 25 -0.05635 3.26623 26 -0.05697 3.40751 27 -0.05753 3.54878 28 -0.05805 3.69005 29 -0.05852 3.83132 30 -0.05896 3.97259 31 -0.05936 4.11386 32 -0.05974 4.25514 33 -0.06009 4.39641 34 -0.06042 4.53768 35 -0.06072 4.67895 36 -0.06101 4.82022 37 -0.06129 4.96149 38 -0.06155 5.10277 39 -0.06179 5.24404 40 -0.06203 5.38531 41 -0.06226 5.52658 42 -0.06247 5.66785 43 -0.06268 5.80913 44 -0.06288 5.95040 45 -0.06307 6.09168 46 -0.06326 6.23294 47 -0.06344 6.37420 48 -0.06362 6.51547 49 -0.06379 6.65673 50 -0.06395 6.79799 51 -0.06411 6.93926 52 -0.06427 7.08053 53 -0.06442 7.22181 54 -0.06457 7.36307 55 -0.06472 7.50435 56 -0.06486 7.64561 57 -0.06499 7.78686 58 -0.06513 7.92812 59 -0.06526 8.06938 60 -0.06538 8.21063 61 -0.06551 8.35190 62 -0.06563 8.49316 63 -0.06574 8.63443 64 -0.06586 8.77571 65 -0.06597 8.91699 66 -0.06608 9.05826 67 -0.06618 9.19954 68 -0.06628 9.34082 69 -0.06638 9.48208 70 -0.06648 9.62334 71 -0.06658 9.76459 72 -0.06667 9.90584 73 -0.06676 10.04709 74 -0.06685 10.18833 75 -0.06693 10.32957 76 -0.06702 10.47085 77 -0.06710 10.61208 78 -0.06717 10.75336 79 -0.06725 10.89464 80 -0.06733 11.03591 81 -0.06740 11.17718 82 -0.06747 11.31843 83 -0.06754 11.45968 84 -0.06760 11.60091 85 -0.06767 11.74214 86 -0.06773 11.88336 87 -0.06780 12.02464 88 -0.06786 12.16586 89 -0.06791 12.30713 90 -0.06797 12.44836 91 -0.06803 12.58973 92 -0.06808 12.73099 93 -0.06813 12.87225 94 -0.06819 13.01350 95 -0.06824 13.15475 96 -0.06829 13.29600 97 -0.06833 13.43724 98 -0.06838 13.57848 99 -0.06843 13.71971 100 -0.06847 13.86094 101 -0.06851 14.00217 -------------------------------------------------------------------------- Total number of points: 100 Total number of gradient calculations: 106 Total number of Hessian calculations: 106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406307 0.916171 0.721643 2 1 0 1.777481 1.851423 1.179100 3 6 0 1.406038 0.915540 -0.727769 4 1 0 1.779031 1.849607 -1.186172 5 6 0 1.007942 -0.092639 -1.507224 6 1 0 1.039634 -0.026489 -2.602468 7 1 0 0.619831 -1.040383 -1.111230 8 6 0 1.010775 -0.092230 1.502117 9 1 0 1.042748 -0.025074 2.597291 10 1 0 0.624766 -1.041224 1.107093 11 6 0 -2.316106 -0.766279 -0.657566 12 6 0 -2.315888 -0.756881 0.668365 13 1 0 -1.802271 -1.538885 -1.245718 14 1 0 -2.825089 0.000761 -1.256636 15 1 0 -2.824661 0.018587 1.256666 16 1 0 -1.801737 -1.520999 1.267240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105321 0.000000 3 C 1.449411 2.156385 0.000000 4 H 2.156382 2.365273 1.105323 0.000000 5 C 2.478758 3.404101 1.335087 2.114231 0.000000 6 H 3.474589 4.286168 2.129829 2.464212 1.097697 7 H 2.793935 3.866304 2.142615 3.114708 1.098026 8 C 1.335087 2.114229 2.478755 3.404093 3.009343 9 H 2.129830 2.464212 3.474588 4.286157 4.105219 10 H 2.142609 3.114698 2.793927 3.866303 2.807364 11 C 4.311521 5.194532 4.085071 4.887989 3.496428 12 C 4.081259 4.880550 4.312646 5.196292 4.027686 13 H 4.493638 5.494411 4.072558 4.930634 3.171327 14 H 4.759860 5.526428 4.361073 4.961967 3.842349 15 H 4.358096 4.954292 4.758290 5.523955 4.726554 16 H 4.065590 4.918516 4.495176 5.495645 4.199067 6 7 8 9 10 6 H 0.000000 7 H 1.851487 0.000000 8 C 4.105213 2.807386 0.000000 9 H 5.199761 3.868183 1.097697 0.000000 10 H 3.868158 2.218329 1.098015 1.851475 0.000000 11 C 3.948534 2.983400 4.023271 4.735544 3.440689 12 C 4.742504 3.444674 3.493364 3.941666 2.986767 13 H 3.493499 2.476524 4.190064 5.015424 3.416708 14 H 4.092442 3.601749 4.725803 5.460182 4.309808 15 H 5.461476 4.311946 3.844879 4.093414 3.611664 16 H 5.028080 3.428134 3.163348 3.478207 2.478658 11 12 13 14 15 11 C 0.000000 12 C 1.325964 0.000000 13 H 1.098576 2.130504 0.000000 14 H 1.098316 2.130478 1.848455 0.000000 15 H 2.130476 1.098316 3.119764 2.513366 0.000000 16 H 2.130506 1.098581 2.513021 3.119768 1.848462 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2178354 1.8006001 1.3792680 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.32613 -1.21714 -1.12419 -0.88708 -0.80373 Alpha occ. eigenvalues -- -0.69939 -0.61868 -0.58073 -0.54920 -0.52358 Alpha occ. eigenvalues -- -0.51279 -0.44836 -0.44041 -0.43616 -0.43242 Alpha occ. eigenvalues -- -0.38533 -0.34220 Alpha virt. eigenvalues -- 0.01864 0.05446 0.08668 0.14603 0.14613 Alpha virt. eigenvalues -- 0.14862 0.15828 0.16285 0.17033 0.18768 Alpha virt. eigenvalues -- 0.18822 0.19101 0.20533 0.20955 0.21215 Alpha virt. eigenvalues -- 0.21422 0.22136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.135305 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.881233 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.135333 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.881234 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207445 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888388 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.887766 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.207470 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.888394 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.887776 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.216899 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.216787 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 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 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.893288 0.000000 0.000000 0.000000 14 H 0.000000 0.889721 0.000000 0.000000 15 H 0.000000 0.000000 0.889720 0.000000 16 H 0.000000 0.000000 0.000000 0.893241 Mulliken atomic charges: 1 1 C -0.135305 2 H 0.118767 3 C -0.135333 4 H 0.118766 5 C -0.207445 6 H 0.111612 7 H 0.112234 8 C -0.207470 9 H 0.111606 10 H 0.112224 11 C -0.216899 12 C -0.216787 13 H 0.106712 14 H 0.110279 15 H 0.110280 16 H 0.106759 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016538 3 C -0.016567 5 C 0.016401 8 C 0.016361 11 C 0.000092 12 C 0.000252 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.085770 2 H 0.092805 3 C -0.085831 4 H 0.092810 5 C -0.191771 6 H 0.102004 7 H 0.081939 8 C -0.191826 9 H 0.102014 10 H 0.081889 11 C -0.172916 12 C -0.172777 13 H 0.084475 14 H 0.089209 15 H 0.089213 16 H 0.084532 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007035 2 H 0.000000 3 C 0.006979 4 H 0.000000 5 C -0.007829 6 H 0.000000 7 H 0.000000 8 C -0.007923 9 H 0.000000 10 H 0.000000 11 C 0.000769 12 C 0.000968 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= -0.0372 Y= -0.0092 Z= 0.0002 Tot= 0.0383 N-N= 1.303624799346D+02 E-N=-1.855880094806D+02 KE=-5.232996420567D+01 Exact polarizability: 20.189 7.533 49.162 0.062 0.104 79.858 Approx polarizability: 13.678 6.800 36.997 0.044 0.097 56.935 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000371199 0.000022201 0.000012898 2 1 0.000050509 -0.000018027 -0.000003095 3 6 0.000374455 0.000019983 -0.000014166 4 1 0.000051452 -0.000019667 0.000003411 5 6 0.000065888 0.000165486 0.000016517 6 1 0.000006609 0.000012000 0.000000918 7 1 -0.000013915 0.000035867 -0.000002816 8 6 0.000070679 0.000163279 -0.000015376 9 1 0.000006574 0.000012161 -0.000000827 10 1 -0.000012842 0.000034072 0.000002533 11 6 -0.000416070 -0.000184846 -0.000059227 12 6 -0.000414128 -0.000180822 0.000059270 13 1 -0.000021332 0.000082410 0.000033340 14 1 -0.000048880 -0.000113753 0.000034803 15 1 -0.000048868 -0.000113295 -0.000033270 16 1 -0.000021330 0.000082950 -0.000034913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416070 RMS 0.000130749 This type of calculation cannot be archived. IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 2 minutes 33.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 16 14:53:47 2010.