Entering Link 1 = C:\G09W\l1.exe PID= 3308. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 01-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4310\Desktop\Module 3 Third year labs\Chair\Diels Alder\ ts_irc.chk --------------------------------------------------- # irc=(maxpoints=120,calcall) am1 geom=connectivity --------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=120,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=120,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=120,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; -------------- irc_dielsalder -------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.25497 -0.69895 0.28664 C -0.38345 -1.41427 -0.51233 C -0.38396 1.4142 -0.51228 C -1.25524 0.69854 0.28667 H -1.84284 -1.22304 1.05722 H -1.84336 1.22236 1.05723 H -0.27261 2.49816 -0.37019 H -0.27181 -2.49822 -0.37035 C 1.45592 0.69168 0.25205 H 2.00061 1.24164 -0.52983 H 1.3006 1.24171 1.19149 C 1.45608 -0.69124 0.25214 H 2.00105 -1.24116 -0.52957 H 1.30081 -1.24119 1.19163 H -0.08957 1.04729 -1.50746 H -0.08916 -1.04726 -1.50751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 120 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254966 -0.698951 0.286642 2 6 0 -0.383446 -1.414273 -0.512330 3 6 0 -0.383962 1.414198 -0.512278 4 6 0 -1.255240 0.698536 0.286666 5 1 0 -1.842841 -1.223036 1.057222 6 1 0 -1.843360 1.222362 1.057234 7 1 0 -0.272612 2.498155 -0.370187 8 1 0 -0.271812 -2.498218 -0.370352 9 6 0 1.455919 0.691681 0.252052 10 1 0 2.000609 1.241638 -0.529833 11 1 0 1.300603 1.241711 1.191492 12 6 0 1.456075 -0.691239 0.252137 13 1 0 2.001053 -1.241159 -0.529573 14 1 0 1.300805 -1.241191 1.191629 15 1 0 -0.089571 1.047290 -1.507459 16 1 0 -0.089155 -1.047261 -1.507511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381879 0.000000 3 C 2.421223 2.828471 0.000000 4 C 1.397487 2.421235 1.381886 0.000000 5 H 1.101842 2.151720 3.398038 2.152085 0.000000 6 H 2.152083 3.398047 2.151746 1.101841 2.445398 7 H 3.408509 3.916578 1.098886 2.153054 4.283734 8 H 2.153043 1.098889 3.916595 3.408525 2.476326 9 C 3.046958 2.898721 2.119291 2.711389 3.898238 10 H 3.877020 3.569018 2.390871 3.400321 4.833784 11 H 3.334045 3.576770 2.402154 2.765155 3.996780 12 C 2.711272 2.119204 2.898781 3.046949 3.437123 13 H 3.400273 2.390837 3.569246 3.877126 4.158578 14 H 2.764958 2.402111 3.576707 3.333896 3.146570 15 H 2.761576 2.671317 1.100760 2.167786 3.847847 16 H 2.167815 1.100768 2.671363 2.761636 3.111939 6 7 8 9 10 6 H 0.000000 7 H 2.476374 0.000000 8 H 4.283746 4.996373 0.000000 9 C 3.437322 2.576499 3.680747 0.000000 10 H 4.158756 2.602279 4.379024 1.100220 0.000000 11 H 3.146888 2.548038 4.347288 1.099638 1.858216 12 C 3.898246 3.680744 2.576482 1.382920 2.154996 13 H 4.833881 4.379204 2.602204 2.154989 2.482797 14 H 3.996615 4.347139 2.548142 2.154730 3.101225 15 H 3.111925 1.852539 3.727848 2.368729 2.315680 16 H 3.847901 3.727886 1.852504 2.916716 3.249927 11 12 13 14 15 11 H 0.000000 12 C 2.154729 0.000000 13 H 3.101183 1.100220 0.000000 14 H 2.482902 1.099637 1.858194 0.000000 15 H 3.042157 2.916793 3.250226 3.802021 0.000000 16 H 3.802031 2.368723 2.315800 3.042196 2.094551 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3764360 3.8582883 2.4541407 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1994060739 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654647721 A.U. after 14 cycles Convg = 0.5068D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.33D-09 Max=1.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.36475 -1.17079 -1.10551 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165124 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169136 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169144 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165126 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878537 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878535 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897613 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897619 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212146 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895382 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.891992 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212127 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895381 0.000000 0.000000 0.000000 14 H 0.000000 0.891998 0.000000 0.000000 15 H 0.000000 0.000000 0.890068 0.000000 16 H 0.000000 0.000000 0.000000 0.890072 Mulliken atomic charges: 1 1 C -0.165124 2 C -0.169136 3 C -0.169144 4 C -0.165126 5 H 0.121463 6 H 0.121465 7 H 0.102387 8 H 0.102381 9 C -0.212146 10 H 0.104618 11 H 0.108008 12 C -0.212127 13 H 0.104619 14 H 0.108002 15 H 0.109932 16 H 0.109928 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043661 2 C 0.043174 3 C 0.043174 4 C -0.043661 9 C 0.000480 12 C 0.000494 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168941 2 C -0.032821 3 C -0.032831 4 C -0.168930 5 H 0.101531 6 H 0.101535 7 H 0.067331 8 H 0.067328 9 C -0.129077 10 H 0.064614 11 H 0.052436 12 C -0.129051 13 H 0.064620 14 H 0.052424 15 H 0.044898 16 H 0.044896 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067410 2 C 0.079403 3 C 0.079398 4 C -0.067395 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.012027 10 H 0.000000 11 H 0.000000 12 C -0.012008 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5461 Y= 0.0000 Z= -0.1266 Tot= 0.5605 N-N= 1.421994060739D+02 E-N=-2.403665947633D+02 KE=-2.140083936961D+01 Exact polarizability: 66.766 -0.001 74.362 -8.392 -0.001 41.026 Approx polarizability: 55.351 -0.001 63.270 -7.300 -0.002 28.363 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006818 0.000012076 -0.000008991 2 6 -0.000001496 0.000004563 0.000009675 3 6 -0.000006504 -0.000012090 0.000024734 4 6 0.000017345 -0.000008717 -0.000013363 5 1 -0.000000837 0.000000653 -0.000002780 6 1 0.000002608 0.000000553 -0.000002035 7 1 -0.000002422 -0.000001347 -0.000003270 8 1 0.000000851 0.000001444 0.000001496 9 6 -0.000010561 0.000003926 -0.000002913 10 1 0.000001328 -0.000000169 0.000003166 11 1 -0.000000260 -0.000002066 -0.000001894 12 6 -0.000001340 -0.000004374 -0.000001655 13 1 -0.000002373 -0.000000757 -0.000001769 14 1 0.000002034 0.000002927 0.000002192 15 1 -0.000001130 0.000003084 -0.000003717 16 1 -0.000004062 0.000000295 0.000001123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024734 RMS 0.000006515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2495 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226759 -0.703896 0.280648 2 6 0 -0.373399 -1.418878 -0.520454 3 6 0 -0.373915 1.418804 -0.520400 4 6 0 -1.227036 0.703489 0.280672 5 1 0 -1.810196 -1.220352 1.060070 6 1 0 -1.810715 1.219687 1.060082 7 1 0 -0.250129 2.500890 -0.376665 8 1 0 -0.249328 -2.500948 -0.376830 9 6 0 1.497798 0.684793 0.254399 10 1 0 2.015807 1.244965 -0.538471 11 1 0 1.315420 1.244917 1.183123 12 6 0 1.497954 -0.684338 0.254486 13 1 0 2.016246 -1.244484 -0.538216 14 1 0 1.315630 -1.244392 1.183261 15 1 0 -0.048996 1.043147 -1.502887 16 1 0 -0.048584 -1.043109 -1.502941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371563 0.000000 3 C 2.423815 2.837683 0.000000 4 C 1.407386 2.423828 1.371571 0.000000 5 H 1.102100 2.145193 3.394987 2.156085 0.000000 6 H 2.156084 3.394996 2.145219 1.102099 2.440039 7 H 3.414165 3.924341 1.098586 2.148741 4.283183 8 H 2.148730 1.098588 3.924359 3.414182 2.478087 9 C 3.058163 2.920139 2.154622 2.725025 3.901475 10 H 3.870821 3.578365 2.396105 3.388247 4.824046 11 H 3.327914 3.584702 2.405427 2.751662 3.982734 12 C 2.724909 2.154540 2.920196 3.058155 3.446757 13 H 3.388194 2.396067 3.578588 3.870924 4.146898 14 H 2.751471 2.405392 3.584639 3.327770 3.128345 15 H 2.760486 2.670577 1.100897 2.164308 3.846297 16 H 2.164336 1.100904 2.670626 2.760548 3.115079 6 7 8 9 10 6 H 0.000000 7 H 2.478134 0.000000 8 H 4.283196 5.001838 0.000000 9 C 3.446955 2.598404 3.687796 0.000000 10 H 4.147081 2.595765 4.380505 1.100349 0.000000 11 H 3.128658 2.541919 4.348953 1.099786 1.858609 12 C 3.901485 3.687793 2.598389 1.369130 2.149223 13 H 4.824141 4.380683 2.595683 2.149218 2.489449 14 H 3.982574 4.348805 2.542028 2.148889 3.106687 15 H 3.115066 1.853064 3.724076 2.368342 2.287846 16 H 3.846354 3.724116 1.853030 2.909499 3.229116 11 12 13 14 15 11 H 0.000000 12 C 2.148886 0.000000 13 H 3.106652 1.100349 0.000000 14 H 2.489309 1.099785 1.858587 0.000000 15 H 3.019436 2.909573 3.229407 3.782913 0.000000 16 H 3.782923 2.368342 2.287962 3.019482 2.086255 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3623456 3.8229185 2.4375436 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0958459585 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.110704000513 A.U. after 13 cycles Convg = 0.4092D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.59D-01 Max=3.93D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.69D-02 Max=2.58D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.64D-03 Max=3.38D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.66D-04 Max=7.92D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.32D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.55D-05 Max=8.30D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.96D-06 Max=9.03D-06 LinEq1: Iter= 7 NonCon= 51 RMS=1.97D-07 Max=1.22D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.81D-08 Max=1.95D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=1.34D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 59.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000567868 -0.002692996 -0.000901145 2 6 -0.010468141 -0.003560947 -0.003642699 3 6 -0.010472795 0.003549524 -0.003626263 4 6 0.000577142 0.002696597 -0.000905330 5 1 0.000319136 0.000178414 0.000310350 6 1 0.000322565 -0.000177091 0.000311069 7 1 -0.000350239 0.000171073 -0.000218127 8 1 -0.000346883 -0.000171112 -0.000213338 9 6 0.010500080 -0.002883078 0.004195127 10 1 -0.000641300 0.000031096 -0.000059812 11 1 -0.000551392 0.000019166 -0.000424387 12 6 0.010509304 0.002886577 0.004197490 13 1 -0.000645446 -0.000032222 -0.000064943 14 1 -0.000548739 -0.000018450 -0.000420185 15 1 0.000615972 -0.000075830 0.000728751 16 1 0.000612867 0.000079279 0.000733441 ------------------------------------------------------------------- Cartesian Forces: Max 0.010509304 RMS 0.003430330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.24941 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225699 -0.708233 0.279048 2 6 0 -0.389823 -1.424321 -0.525503 3 6 0 -0.390335 1.424237 -0.525443 4 6 0 -1.225964 0.707824 0.279073 5 1 0 -1.805142 -1.217658 1.066212 6 1 0 -1.805610 1.217009 1.066244 7 1 0 -0.257380 2.504785 -0.380786 8 1 0 -0.256523 -2.504836 -0.380906 9 6 0 1.513911 0.679476 0.260803 10 1 0 2.006737 1.247665 -0.541956 11 1 0 1.305298 1.247440 1.178894 12 6 0 1.514080 -0.679016 0.260893 13 1 0 2.007119 -1.247190 -0.541749 14 1 0 1.305563 -1.246904 1.179054 15 1 0 -0.036740 1.040373 -1.494356 16 1 0 -0.036355 -1.040293 -1.494397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363368 0.000000 3 C 2.427440 2.848558 0.000000 4 C 1.416057 2.427451 1.363366 0.000000 5 H 1.102224 2.139953 3.393326 2.159287 0.000000 6 H 2.159289 3.393336 2.139956 1.102223 2.434667 7 H 3.420016 3.934000 1.098266 2.145376 4.283218 8 H 2.145373 1.098267 3.934007 3.420025 2.479758 9 C 3.071080 2.944222 2.190663 2.740083 3.906907 10 H 3.866294 3.589328 2.403623 3.378738 4.816061 11 H 3.322699 3.593983 2.410642 2.740101 3.970422 12 C 2.739995 2.190603 2.944281 3.071074 3.457732 13 H 3.378653 2.403533 3.589509 3.866349 4.137602 14 H 2.739975 2.410669 3.593935 3.322582 3.112889 15 H 2.759748 2.671715 1.100533 2.160993 3.844797 16 H 2.160998 1.100533 2.671719 2.759761 3.117176 6 7 8 9 10 6 H 0.000000 7 H 2.479774 0.000000 8 H 4.283228 5.009621 0.000000 9 C 3.457875 2.623139 3.699469 0.000000 10 H 4.137781 2.594716 4.385151 1.100062 0.000000 11 H 3.113096 2.540764 4.353371 1.099543 1.858317 12 C 3.906896 3.699515 2.623082 1.358492 2.144616 13 H 4.816100 4.385337 2.594537 2.144618 2.494855 14 H 3.970262 4.353281 2.540862 2.144186 3.110690 15 H 3.117173 1.852896 3.722443 2.369672 2.264030 16 H 3.844809 3.722440 1.852896 2.905453 3.211872 11 12 13 14 15 11 H 0.000000 12 C 2.144190 0.000000 13 H 3.110682 1.100065 0.000000 14 H 2.494344 1.099543 1.858317 0.000000 15 H 2.998368 2.905553 3.212128 3.765704 0.000000 16 H 3.765667 2.369686 2.264096 2.998462 2.080666 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3436175 3.7829249 2.4181028 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9502114773 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.108374385873 A.U. after 13 cycles Convg = 0.2529D-08 -V/T = 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.90D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.51D-02 Max=2.73D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.69D-03 Max=3.66D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.88D-04 Max=8.06D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.23D-04 Max=9.30D-04 LinEq1: Iter= 5 NonCon= 51 RMS=1.12D-05 Max=8.23D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.56D-06 Max=9.13D-06 LinEq1: Iter= 7 NonCon= 49 RMS=1.74D-07 Max=1.05D-06 LinEq1: Iter= 8 NonCon= 7 RMS=2.52D-08 Max=1.74D-07 LinEq1: Iter= 9 NonCon= 0 RMS=2.90D-09 Max=1.12D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 57.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000566870 -0.003600252 -0.001174946 2 6 -0.016276706 -0.005898939 -0.005809184 3 6 -0.016274751 0.005893276 -0.005808778 4 6 0.000569432 0.003599198 -0.001173580 5 1 0.000427142 0.000256346 0.000492479 6 1 0.000428214 -0.000256223 0.000492862 7 1 -0.000744135 0.000370643 -0.000420059 8 1 -0.000743147 -0.000370453 -0.000419755 9 6 0.016612587 -0.003982856 0.006609975 10 1 -0.000736582 0.000119300 -0.000126970 11 1 -0.000729942 0.000094466 -0.000481611 12 6 0.016616519 0.003988965 0.006610346 13 1 -0.000737885 -0.000118853 -0.000126866 14 1 -0.000728586 -0.000095067 -0.000480851 15 1 0.000875724 -0.000106469 0.000908531 16 1 0.000875246 0.000106917 0.000908408 ------------------------------------------------------------------- Cartesian Forces: Max 0.016616519 RMS 0.005354125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 0.49875 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225153 -0.711820 0.277858 2 6 0 -0.406129 -1.430260 -0.531096 3 6 0 -0.406640 1.430171 -0.531035 4 6 0 -1.225415 0.711410 0.277884 5 1 0 -1.800676 -1.214896 1.072147 6 1 0 -1.801135 1.214247 1.072182 7 1 0 -0.267572 2.509658 -0.386228 8 1 0 -0.266707 -2.509710 -0.386346 9 6 0 1.530516 0.675361 0.267373 10 1 0 2.000090 1.250030 -0.544322 11 1 0 1.297215 1.249622 1.175294 12 6 0 1.530687 -0.674895 0.267464 13 1 0 2.000465 -1.249555 -0.544119 14 1 0 1.297493 -1.249088 1.175456 15 1 0 -0.026389 1.038725 -1.486368 16 1 0 -0.026009 -1.038641 -1.486410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356969 0.000000 3 C 2.431542 2.860431 0.000000 4 C 1.423230 2.431550 1.356968 0.000000 5 H 1.102365 2.135775 3.392626 2.161582 0.000000 6 H 2.161583 3.392634 2.135778 1.102364 2.429143 7 H 3.425768 3.945014 1.097998 2.142942 4.283639 8 H 2.142940 1.097999 3.945019 3.425776 2.481291 9 C 3.085140 2.970149 2.227053 2.756187 3.913767 10 H 3.863550 3.601946 2.413498 3.371945 4.809849 11 H 3.318883 3.604846 2.418114 2.731058 3.959977 12 C 2.756106 2.227000 2.970208 3.085134 3.469452 13 H 3.371856 2.413404 3.602118 3.863597 4.130641 14 H 2.730948 2.418154 3.604804 3.318773 3.100080 15 H 2.759336 2.674441 1.100218 2.158097 3.843553 16 H 2.158101 1.100218 2.674444 2.759345 3.118769 6 7 8 9 10 6 H 0.000000 7 H 2.481303 0.000000 8 H 4.283647 5.019367 0.000000 9 C 3.469584 2.650464 3.715109 0.000000 10 H 4.130819 2.598835 4.393059 1.099814 0.000000 11 H 3.100266 2.544523 4.360865 1.099330 1.857716 12 C 3.913753 3.715161 2.650403 1.350256 2.141184 13 H 4.809877 4.393245 2.598644 2.141185 2.499585 14 H 3.959821 4.360786 2.544625 2.140659 3.113980 15 H 3.118767 1.852598 3.722794 2.373098 2.244709 16 H 3.843562 3.722791 1.852598 2.904535 3.198534 11 12 13 14 15 11 H 0.000000 12 C 2.140661 0.000000 13 H 3.113973 1.099816 0.000000 14 H 2.498710 1.099330 1.857716 0.000000 15 H 2.980075 2.904635 3.198781 3.751275 0.000000 16 H 3.751231 2.373118 2.244770 2.980180 2.077366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3219021 3.7393423 2.3967048 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7684154823 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.105388576621 A.U. after 12 cycles Convg = 0.3987D-08 -V/T = 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.48D-01 Max=3.85D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.31D-02 Max=2.82D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.62D-03 Max=3.85D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.60D-04 Max=7.68D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.12D-04 Max=7.71D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.40D-06 Max=5.57D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.17D-06 Max=9.02D-06 LinEq1: Iter= 7 NonCon= 37 RMS=1.45D-07 Max=7.38D-07 LinEq1: Iter= 8 NonCon= 3 RMS=2.14D-08 Max=1.48D-07 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=1.06D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 55.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158614 -0.003358076 -0.000965280 2 6 -0.018317169 -0.007122301 -0.006976831 3 6 -0.018316210 0.007115862 -0.006975704 4 6 0.000160743 0.003357316 -0.000964258 5 1 0.000405062 0.000284068 0.000531510 6 1 0.000405866 -0.000283931 0.000531829 7 1 -0.001161715 0.000527340 -0.000612851 8 1 -0.001161001 -0.000527571 -0.000612611 9 6 0.019248507 -0.003391151 0.007617542 10 1 -0.000528440 0.000133727 -0.000060441 11 1 -0.000606251 0.000102206 -0.000420833 12 6 0.019251462 0.003398333 0.007618959 13 1 -0.000529120 -0.000133735 -0.000060876 14 1 -0.000605081 -0.000102428 -0.000420514 15 1 0.000797563 -0.000017809 0.000885204 16 1 0.000797169 0.000018150 0.000885156 ------------------------------------------------------------------- Cartesian Forces: Max 0.019251462 RMS 0.006096482 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 0.74809 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225078 -0.714686 0.277026 2 6 0 -0.422235 -1.436567 -0.537095 3 6 0 -0.422745 1.436472 -0.537033 4 6 0 -1.225339 0.714276 0.277053 5 1 0 -1.797006 -1.212121 1.077660 6 1 0 -1.797457 1.211474 1.077699 7 1 0 -0.281374 2.515572 -0.393221 8 1 0 -0.280503 -2.515627 -0.393337 9 6 0 1.547480 0.672380 0.274046 10 1 0 1.996579 1.252043 -0.545316 11 1 0 1.291742 1.251426 1.172594 12 6 0 1.547653 -0.671908 0.274139 13 1 0 1.996949 -1.251569 -0.545118 14 1 0 1.292031 -1.250893 1.172759 15 1 0 -0.018413 1.038469 -1.479345 16 1 0 -0.018036 -1.038381 -1.479387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352206 0.000000 3 C 2.435962 2.873039 0.000000 4 C 1.428962 2.435967 1.352206 0.000000 5 H 1.102524 2.132559 3.392768 2.163049 0.000000 6 H 2.163050 3.392774 2.132561 1.102524 2.423595 7 H 3.431381 3.957264 1.097782 2.141262 4.284429 8 H 2.141261 1.097782 3.957268 3.431386 2.482487 9 C 3.100168 2.997563 2.263510 2.773138 3.922083 10 H 3.863075 3.616539 2.426358 3.368418 4.805980 11 H 3.316929 3.617466 2.428278 2.725110 3.952017 12 C 2.773063 2.263463 2.997622 3.100162 3.481986 13 H 3.368327 2.426261 3.616704 3.863115 4.126628 14 H 2.725013 2.428329 3.617427 3.316826 3.090744 15 H 2.759426 2.678938 1.099928 2.155622 3.842763 16 H 2.155624 1.099929 2.678940 2.759433 3.119842 6 7 8 9 10 6 H 0.000000 7 H 2.482495 0.000000 8 H 4.284435 5.031199 0.000000 9 C 3.482110 2.680916 3.735012 0.000000 10 H 4.126807 2.609350 4.404945 1.099570 0.000000 11 H 3.090915 2.554317 4.372045 1.099129 1.856881 12 C 3.922066 3.735069 2.680855 1.344288 2.138838 13 H 4.806000 4.405131 2.609151 2.138839 2.503613 14 H 3.951864 4.371974 2.554422 2.138204 3.116546 15 H 3.119840 1.852201 3.725548 2.379165 2.231192 16 H 3.842769 3.725545 1.852201 2.907246 3.190174 11 12 13 14 15 11 H 0.000000 12 C 2.138206 0.000000 13 H 3.116542 1.099571 0.000000 14 H 2.502319 1.099129 1.856882 0.000000 15 H 2.965575 2.907346 3.190414 3.740601 0.000000 16 H 3.740553 2.379190 2.231250 2.965690 2.076850 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2977221 3.6925644 2.3735856 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5506949118 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.102235491801 A.U. after 11 cycles Convg = 0.9062D-08 -V/T = 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.43D-01 Max=3.80D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.14D-02 Max=2.88D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.49D-03 Max=3.86D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.12D-04 Max=7.12D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.01D-04 Max=6.28D-04 LinEq1: Iter= 5 NonCon= 51 RMS=8.57D-06 Max=4.58D-05 LinEq1: Iter= 6 NonCon= 51 RMS=9.56D-07 Max=4.81D-06 LinEq1: Iter= 7 NonCon= 27 RMS=1.08D-07 Max=8.35D-07 LinEq1: Iter= 8 NonCon= 3 RMS=1.55D-08 Max=1.01D-07 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=1.27D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000277808 -0.002662958 -0.000658982 2 6 -0.018079919 -0.007375593 -0.007237726 3 6 -0.018079567 0.007369276 -0.007236607 4 6 -0.000276044 0.002662242 -0.000658058 5 1 0.000319239 0.000277436 0.000486101 6 1 0.000319861 -0.000277339 0.000486337 7 1 -0.001519955 0.000624944 -0.000760511 8 1 -0.001519426 -0.000625354 -0.000760373 9 6 0.019518941 -0.002370754 0.007676332 10 1 -0.000192491 0.000120187 0.000049551 11 1 -0.000342803 0.000083971 -0.000299300 12 6 0.019521365 0.002377926 0.007677526 13 1 -0.000192981 -0.000120108 0.000049278 14 1 -0.000341885 -0.000084092 -0.000299018 15 1 0.000571870 0.000108804 0.000742756 16 1 0.000571602 -0.000108587 0.000742695 ------------------------------------------------------------------- Cartesian Forces: Max 0.019521365 RMS 0.006095311 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0027884162 Current lowest Hessian eigenvalue = 0.0001581638 Pt 4 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 0.99742 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225386 -0.716926 0.276456 2 6 0 -0.438076 -1.443036 -0.543305 3 6 0 -0.438586 1.442935 -0.543242 4 6 0 -1.225646 0.716516 0.276484 5 1 0 -1.794233 -1.209388 1.082588 6 1 0 -1.794678 1.208742 1.082629 7 1 0 -0.299000 2.522413 -0.401762 8 1 0 -0.298124 -2.522473 -0.401877 9 6 0 1.564637 0.670300 0.280744 10 1 0 1.996462 1.253722 -0.544900 11 1 0 1.289146 1.252869 1.170913 12 6 0 1.564812 -0.669822 0.280838 13 1 0 1.996828 -1.253247 -0.544705 14 1 0 1.289444 -1.252337 1.171080 15 1 0 -0.012872 1.039658 -1.473505 16 1 0 -0.012498 -1.039569 -1.473548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348741 0.000000 3 C 2.440484 2.885970 0.000000 4 C 1.433442 2.440488 1.348740 0.000000 5 H 1.102703 2.130090 3.393512 2.163840 0.000000 6 H 2.163840 3.393517 2.130091 1.102703 2.418131 7 H 3.436785 3.970410 1.097622 2.140083 4.285482 8 H 2.140082 1.097622 3.970413 3.436789 2.483177 9 C 3.115870 3.025905 2.299743 2.790669 3.931691 10 H 3.865020 3.633108 2.442389 3.368270 4.804685 11 H 3.317080 3.631768 2.441211 2.722472 3.946865 12 C 2.790599 2.299702 3.025963 3.115863 3.495299 13 H 3.368176 2.442289 3.633268 3.865055 4.125791 14 H 2.722386 2.441272 3.631732 3.316981 3.085246 15 H 2.760099 2.685114 1.099661 2.153533 3.842535 16 H 2.153535 1.099661 2.685115 2.760103 3.120457 6 7 8 9 10 6 H 0.000000 7 H 2.483183 0.000000 8 H 4.285487 5.044887 0.000000 9 C 3.495417 2.714642 3.758943 0.000000 10 H 4.125969 2.626635 4.420999 1.099337 0.000000 11 H 3.085403 2.570458 4.387061 1.098946 1.855885 12 C 3.931672 3.759003 2.714580 1.340122 2.137331 13 H 4.804698 4.421184 2.626431 2.137332 2.506968 14 H 3.946713 4.386995 2.570567 2.136578 3.118460 15 H 3.120456 1.851773 3.730756 2.387959 2.223860 16 H 3.842539 3.730754 1.851774 2.913511 3.187081 11 12 13 14 15 11 H 0.000000 12 C 2.136578 0.000000 13 H 3.118457 1.099338 0.000000 14 H 2.505207 1.098946 1.855885 0.000000 15 H 2.955276 2.913611 3.187315 3.734046 0.000000 16 H 3.733996 2.387988 2.223915 2.955399 2.079227 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2720880 3.6434020 2.3492194 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3028635333 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.991903625867E-01 A.U. after 11 cycles Convg = 0.5931D-08 -V/T = 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.39D-01 Max=3.76D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.99D-02 Max=2.93D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.34D-03 Max=3.78D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.59D-04 Max=6.56D-03 LinEq1: Iter= 4 NonCon= 51 RMS=9.16D-05 Max=4.92D-04 LinEq1: Iter= 5 NonCon= 51 RMS=7.90D-06 Max=4.32D-05 LinEq1: Iter= 6 NonCon= 51 RMS=8.91D-07 Max=4.24D-06 LinEq1: Iter= 7 NonCon= 21 RMS=1.02D-07 Max=5.16D-07 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=5.25D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.47D-09 Max=7.15D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 53.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000587154 -0.001938621 -0.000422935 2 6 -0.016682005 -0.006963882 -0.006859172 3 6 -0.016682104 0.006958092 -0.006858201 4 6 -0.000585645 0.001937957 -0.000422131 5 1 0.000212717 0.000251203 0.000398189 6 1 0.000213210 -0.000251143 0.000398371 7 1 -0.001768397 0.000655456 -0.000846689 8 1 -0.001767994 -0.000655990 -0.000846621 9 6 0.018417447 -0.001495757 0.007181081 10 1 0.000137722 0.000097310 0.000152354 11 1 -0.000062762 0.000059500 -0.000168574 12 6 0.018419358 0.001502437 0.007181999 13 1 0.000137362 -0.000097163 0.000152171 14 1 -0.000062052 -0.000059514 -0.000168332 15 1 0.000330232 0.000223797 0.000564276 16 1 0.000330064 -0.000223680 0.000564214 ------------------------------------------------------------------- Cartesian Forces: Max 0.018419358 RMS 0.005687090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 1.24676 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225990 -0.718656 0.276054 2 6 0 -0.453615 -1.449480 -0.549548 3 6 0 -0.454125 1.449374 -0.549484 4 6 0 -1.226249 0.718245 0.276082 5 1 0 -1.792436 -1.206746 1.086789 6 1 0 -1.792876 1.206100 1.086831 7 1 0 -0.320332 2.529957 -0.411698 8 1 0 -0.319451 -2.530024 -0.411812 9 6 0 1.581848 0.668867 0.287391 10 1 0 1.999661 1.255092 -0.543176 11 1 0 1.289408 1.253991 1.170251 12 6 0 1.582024 -0.668383 0.287486 13 1 0 2.000024 -1.254616 -0.542983 14 1 0 1.289714 -1.253459 1.170421 15 1 0 -0.009531 1.042214 -1.468867 16 1 0 -0.009159 -1.042123 -1.468911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346211 0.000000 3 C 2.444922 2.898854 0.000000 4 C 1.436901 2.444925 1.346211 0.000000 5 H 1.102898 2.128135 3.394619 2.164117 0.000000 6 H 2.164118 3.394622 2.128136 1.102898 2.412846 7 H 3.441905 3.984054 1.097518 2.139165 4.286666 8 H 2.139165 1.097518 3.984056 3.441908 2.483254 9 C 3.131981 3.054663 2.335538 2.808553 3.942429 10 H 3.869321 3.651481 2.461474 3.371333 4.805979 11 H 3.319361 3.647546 2.456740 2.723067 3.944611 12 C 2.808487 2.335501 3.054720 3.131974 3.509373 13 H 3.371237 2.461373 3.651636 3.869351 4.128098 14 H 2.722989 2.456809 3.647513 3.319265 3.083638 15 H 2.761373 2.692749 1.099413 2.151791 3.842908 16 H 2.151792 1.099413 2.692749 2.761376 3.120701 6 7 8 9 10 6 H 0.000000 7 H 2.483259 0.000000 8 H 4.286670 5.059981 0.000000 9 C 3.509484 2.751484 3.786387 0.000000 10 H 4.128276 2.650459 4.441018 1.099122 0.000000 11 H 3.083784 2.592665 4.405692 1.098787 1.854803 12 C 3.942409 3.786448 2.751424 1.337250 2.136393 13 H 4.805986 4.441202 2.650252 2.136394 2.509708 14 H 3.944461 4.405630 2.592777 2.135514 3.119818 15 H 3.120700 1.851374 3.738221 2.399233 2.222403 16 H 3.842911 3.738219 1.851375 2.922907 3.188972 11 12 13 14 15 11 H 0.000000 12 C 2.135514 0.000000 13 H 3.119817 1.099123 0.000000 14 H 2.507450 1.098787 1.854803 0.000000 15 H 2.949075 2.923006 3.189200 3.731486 0.000000 16 H 3.731433 2.399265 2.222456 2.949204 2.084336 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2460120 3.5926906 2.3240774 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0324546219 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.963883612862E-01 A.U. after 11 cycles Convg = 0.4353D-08 -V/T = 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.37D-01 Max=3.74D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.88D-02 Max=2.96D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.18D-03 Max=3.64D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.08D-04 Max=6.04D-03 LinEq1: Iter= 4 NonCon= 51 RMS=8.38D-05 Max=4.33D-04 LinEq1: Iter= 5 NonCon= 51 RMS=7.36D-06 Max=4.07D-05 LinEq1: Iter= 6 NonCon= 51 RMS=8.38D-07 Max=4.08D-06 LinEq1: Iter= 7 NonCon= 17 RMS=9.60D-08 Max=4.69D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.09D-08 Max=6.34D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.25D-09 Max=6.38D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 52.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000762168 -0.001346023 -0.000283251 2 6 -0.014809853 -0.006193112 -0.006127589 3 6 -0.014810254 0.006188012 -0.006126825 4 6 -0.000760886 0.001345426 -0.000282573 5 1 0.000108940 0.000216295 0.000297956 6 1 0.000109331 -0.000216269 0.000298098 7 1 -0.001887266 0.000625454 -0.000869821 8 1 -0.001886959 -0.000626058 -0.000869797 9 6 0.016651705 -0.000904440 0.006414143 10 1 0.000392093 0.000074162 0.000222859 11 1 0.000165160 0.000038157 -0.000058359 12 6 0.016653105 0.000910401 0.006414768 13 1 0.000391822 -0.000073964 0.000222734 14 1 0.000165697 -0.000038089 -0.000058156 15 1 0.000139808 0.000303357 0.000402937 16 1 0.000139723 -0.000303311 0.000402877 ------------------------------------------------------------------- Cartesian Forces: Max 0.016653105 RMS 0.005092140 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 1.49613 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226834 -0.719985 0.275741 2 6 0 -0.468847 -1.455762 -0.555692 3 6 0 -0.469358 1.455650 -0.555628 4 6 0 -1.227092 0.719573 0.275770 5 1 0 -1.791672 -1.204228 1.090174 6 1 0 -1.792108 1.203583 1.090218 7 1 0 -0.344944 2.537915 -0.422761 8 1 0 -0.344060 -2.537990 -0.422875 9 6 0 1.599033 0.667866 0.293931 10 1 0 2.005846 1.256188 -0.540354 11 1 0 1.292273 1.254845 1.170511 12 6 0 1.599210 -0.667375 0.294026 13 1 0 2.006205 -1.255709 -0.540163 14 1 0 1.292585 -1.254311 1.170682 15 1 0 -0.007950 1.045947 -1.465273 16 1 0 -0.007579 -1.045856 -1.465317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344319 0.000000 3 C 2.449150 2.911412 0.000000 4 C 1.439558 2.449152 1.344319 0.000000 5 H 1.103102 2.126502 3.395900 2.164028 0.000000 6 H 2.164028 3.395902 2.126503 1.103102 2.407811 7 H 3.446672 3.997809 1.097465 2.138340 4.287847 8 H 2.138340 1.097465 3.997810 3.446674 2.482704 9 C 3.148331 3.083469 2.370780 2.826656 3.954191 10 H 3.875757 3.671377 2.483275 3.377262 4.809721 11 H 3.323623 3.664521 2.474515 2.726587 3.945151 12 C 2.826594 2.370746 3.083525 3.148324 3.524223 13 H 3.377165 2.483173 3.671529 3.875783 4.133343 14 H 2.726518 2.474590 3.664489 3.323531 3.085715 15 H 2.763209 2.701538 1.099185 2.150362 3.843860 16 H 2.150363 1.099186 2.701538 2.763211 3.120674 6 7 8 9 10 6 H 0.000000 7 H 2.482707 0.000000 8 H 4.287850 5.075905 0.000000 9 C 3.524330 2.791017 3.816665 0.000000 10 H 4.133520 2.680087 4.464486 1.098932 0.000000 11 H 3.085852 2.620165 4.427421 1.098653 1.853712 12 C 3.954168 3.816727 2.790958 1.335241 2.135799 13 H 4.809724 4.464669 2.679878 2.135800 2.511896 14 H 3.945003 4.427362 2.620279 2.134799 3.120735 15 H 3.120673 1.851044 3.747554 2.412497 2.225994 16 H 3.843862 3.747553 1.851045 2.934791 3.195127 11 12 13 14 15 11 H 0.000000 12 C 2.134799 0.000000 13 H 3.120734 1.098933 0.000000 14 H 2.509156 1.098653 1.853712 0.000000 15 H 2.946452 2.934889 3.195351 3.732404 0.000000 16 H 3.732349 2.412532 2.226045 2.946587 2.091803 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2203196 3.5411158 2.2985354 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7467729286 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.938844745108E-01 A.U. after 11 cycles Convg = 0.3461D-08 -V/T = 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.35D-01 Max=3.72D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.78D-02 Max=2.98D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.03D-03 Max=3.47D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.63D-04 Max=5.58D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.74D-05 Max=4.15D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.90D-06 Max=3.86D-05 LinEq1: Iter= 6 NonCon= 51 RMS=7.93D-07 Max=3.90D-06 LinEq1: Iter= 7 NonCon= 13 RMS=9.11D-08 Max=4.36D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.03D-08 Max=6.05D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.18D-09 Max=5.39D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000851374 -0.000909509 -0.000213666 2 6 -0.012842135 -0.005294531 -0.005266856 3 6 -0.012842716 0.005290144 -0.005266295 4 6 -0.000850316 0.000908982 -0.000213112 5 1 0.000019140 0.000180072 0.000203997 6 1 0.000019451 -0.000180073 0.000204111 7 1 -0.001883167 0.000550812 -0.000839520 8 1 -0.001882940 -0.000551432 -0.000839523 9 6 0.014669520 -0.000546739 0.005556706 10 1 0.000551882 0.000053861 0.000256871 11 1 0.000318112 0.000022492 0.000019911 12 6 0.014670458 0.000551927 0.005557084 13 1 0.000551670 -0.000053634 0.000256782 14 1 0.000318511 -0.000022374 0.000020074 15 1 0.000016964 0.000343127 0.000281743 16 1 0.000016940 -0.000343125 0.000281691 ------------------------------------------------------------------- Cartesian Forces: Max 0.014670458 RMS 0.004443914 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 1.74553 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227906 -0.721006 0.275466 2 6 0 -0.483793 -1.461795 -0.561662 3 6 0 -0.484305 1.461678 -0.561597 4 6 0 -1.228162 0.720593 0.275495 5 1 0 -1.791984 -1.201851 1.092715 6 1 0 -1.792416 1.201205 1.092761 7 1 0 -0.372196 2.545980 -0.434622 8 1 0 -0.371309 -2.546063 -0.434736 9 6 0 1.616178 0.667142 0.300328 10 1 0 2.014570 1.257041 -0.536687 11 1 0 1.297361 1.255487 1.171534 12 6 0 1.616356 -0.666645 0.300424 13 1 0 2.014927 -1.256558 -0.536497 14 1 0 1.297678 -1.254950 1.171707 15 1 0 -0.007632 1.050613 -1.462462 16 1 0 -0.007260 -1.050521 -1.462507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342853 0.000000 3 C 2.453105 2.923473 0.000000 4 C 1.441599 2.453107 1.342852 0.000000 5 H 1.103310 2.125064 3.397228 2.163686 0.000000 6 H 2.163686 3.397230 2.125064 1.103310 2.403056 7 H 3.451037 4.011340 1.097452 2.137517 4.288915 8 H 2.137517 1.097452 4.011340 3.451039 2.481598 9 C 3.164867 3.112117 2.405459 2.844951 3.966936 10 H 3.884059 3.692494 2.507364 3.385665 4.815699 11 H 3.329630 3.682403 2.494111 2.732630 3.948262 12 C 2.844891 2.405428 3.112172 3.164860 3.539909 13 H 3.385568 2.507261 3.692642 3.884081 4.141244 14 H 2.732567 2.494192 3.682374 3.329540 3.091128 15 H 2.765519 2.711155 1.098977 2.149210 3.845314 16 H 2.149210 1.098977 2.711154 2.765520 3.120464 6 7 8 9 10 6 H 0.000000 7 H 2.481600 0.000000 8 H 4.288917 5.092043 0.000000 9 C 3.540012 2.832634 3.849040 0.000000 10 H 4.141420 2.714487 4.490703 1.098768 0.000000 11 H 3.091257 2.651892 4.451555 1.098542 1.852677 12 C 3.966912 3.849103 2.832576 1.333787 2.135391 13 H 4.815697 4.490883 2.714278 2.135392 2.513599 14 H 3.948115 4.451499 2.652009 2.134287 3.121321 15 H 3.120464 1.850807 3.758266 2.427187 2.233601 16 H 3.845314 3.758264 1.850808 2.948475 3.204651 11 12 13 14 15 11 H 0.000000 12 C 2.134287 0.000000 13 H 3.121321 1.098769 0.000000 14 H 2.510437 1.098542 1.852677 0.000000 15 H 2.946679 2.948572 3.204870 3.736081 0.000000 16 H 3.736025 2.427224 2.233649 2.946819 2.101134 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1955924 3.4891253 2.2728358 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.4516970194 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.916905431197E-01 A.U. after 11 cycles Convg = 0.3902D-08 -V/T = 1.0043 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.33D-01 Max=3.70D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.71D-02 Max=3.00D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.90D-03 Max=3.29D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.22D-04 Max=5.18D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.19D-05 Max=3.98D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.51D-06 Max=3.68D-05 LinEq1: Iter= 6 NonCon= 51 RMS=7.55D-07 Max=3.73D-06 LinEq1: Iter= 7 NonCon= 13 RMS=8.67D-08 Max=4.07D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.83D-09 Max=5.23D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 51.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000905098 -0.000605731 -0.000185823 2 6 -0.010967956 -0.004406517 -0.004413038 3 6 -0.010968616 0.004402794 -0.004412641 4 6 -0.000904256 0.000605264 -0.000185383 5 1 -0.000052223 0.000146821 0.000125603 6 1 -0.000051978 -0.000146843 0.000125695 7 1 -0.001779620 0.000451044 -0.000770721 8 1 -0.001779458 -0.000451638 -0.000770737 9 6 0.012723959 -0.000339075 0.004713468 10 1 0.000628887 0.000037144 0.000261430 11 1 0.000401412 0.000011952 0.000066910 12 6 0.012724520 0.000343524 0.004713664 13 1 0.000628714 -0.000036907 0.000261360 14 1 0.000401700 -0.000011810 0.000067036 15 1 -0.000050004 0.000349370 0.000201610 16 1 -0.000049984 -0.000349392 0.000201566 ------------------------------------------------------------------- Cartesian Forces: Max 0.012724520 RMS 0.003815747 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 1.99495 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229240 -0.721793 0.275185 2 6 0 -0.498488 -1.467529 -0.567414 3 6 0 -0.499000 1.467407 -0.567349 4 6 0 -1.229495 0.721380 0.275215 5 1 0 -1.793393 -1.199613 1.094437 6 1 0 -1.793820 1.198966 1.094484 7 1 0 -0.401328 2.553868 -0.446935 8 1 0 -0.400439 -2.553961 -0.447050 9 6 0 1.633324 0.666594 0.306562 10 1 0 2.025405 1.257680 -0.532412 11 1 0 1.304275 1.255967 1.173144 12 6 0 1.633503 -0.666091 0.306658 13 1 0 2.025759 -1.257194 -0.532224 14 1 0 1.304597 -1.255427 1.173319 15 1 0 -0.008157 1.055953 -1.460161 16 1 0 -0.007785 -1.055862 -1.460206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341676 0.000000 3 C 2.456768 2.934936 0.000000 4 C 1.443173 2.456770 1.341675 0.000000 5 H 1.103518 2.123748 3.398526 2.163173 0.000000 6 H 2.163173 3.398527 2.123748 1.103518 2.398579 7 H 3.454975 4.024374 1.097468 2.136673 4.289788 8 H 2.136673 1.097468 4.024374 3.454976 2.480072 9 C 3.181647 3.140531 2.439637 2.863515 3.980686 10 H 3.894001 3.714569 2.533343 3.396212 4.823706 11 H 3.337149 3.700935 2.515119 2.740812 3.953683 12 C 2.863458 2.439608 3.140585 3.181639 3.556523 13 H 3.396113 2.533239 3.714714 3.894021 4.151537 14 H 2.740755 2.515204 3.700907 3.337062 3.099496 15 H 2.768186 2.721283 1.098789 2.148287 3.847157 16 H 2.148287 1.098789 2.721282 2.768186 3.120138 6 7 8 9 10 6 H 0.000000 7 H 2.480073 0.000000 8 H 4.289790 5.107828 0.000000 9 C 3.556622 2.875651 3.882794 0.000000 10 H 4.151713 2.752534 4.518917 1.098631 0.000000 11 H 3.099618 2.686686 4.477345 1.098452 1.851744 12 C 3.980660 3.882857 2.875595 1.332685 2.135070 13 H 4.823701 4.519095 2.752325 2.135071 2.514875 14 H 3.953537 4.477291 2.686806 2.133892 3.121665 15 H 3.120138 1.850665 3.769849 2.442820 2.244278 16 H 3.847157 3.769847 1.850665 2.963371 3.216698 11 12 13 14 15 11 H 0.000000 12 C 2.133892 0.000000 13 H 3.121666 1.098631 0.000000 14 H 2.511394 1.098452 1.851743 0.000000 15 H 2.949030 2.963466 3.216914 3.741793 0.000000 16 H 3.741736 2.442859 2.244324 2.949174 2.111815 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1722097 3.4369252 2.2470942 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1512927488 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.897958332523E-01 A.U. after 11 cycles Convg = 0.3193D-08 -V/T = 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.32D-01 Max=3.70D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.64D-02 Max=3.01D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.77D-03 Max=3.11D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.87D-04 Max=4.83D-03 LinEq1: Iter= 4 NonCon= 51 RMS=6.72D-05 Max=3.84D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.17D-06 Max=3.54D-05 LinEq1: Iter= 6 NonCon= 51 RMS=7.21D-07 Max=3.56D-06 LinEq1: Iter= 7 NonCon= 9 RMS=8.26D-08 Max=3.82D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.42D-09 Max=4.52D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000957828 -0.000401507 -0.000182470 2 6 -0.009267228 -0.003593866 -0.003630674 3 6 -0.009267895 0.003590738 -0.003630398 4 6 -0.000957183 0.000401082 -0.000182128 5 1 -0.000104374 0.000118391 0.000065672 6 1 -0.000104184 -0.000118429 0.000065746 7 1 -0.001607305 0.000344372 -0.000678634 8 1 -0.001607196 -0.000344911 -0.000678654 9 6 0.010939192 -0.000217676 0.003937180 10 1 0.000646428 0.000024060 0.000246962 11 1 0.000432343 0.000005138 0.000089179 12 6 0.010939464 0.000221458 0.003937258 13 1 0.000646284 -0.000023829 0.000246904 14 1 0.000432544 -0.000004989 0.000089273 15 1 -0.000081555 0.000331902 0.000152409 16 1 -0.000081508 -0.000331935 0.000152374 ------------------------------------------------------------------- Cartesian Forces: Max 0.010939464 RMS 0.003242358 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.24439 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.230920 -0.722406 0.274862 2 6 0 -0.512962 -1.472929 -0.572923 3 6 0 -0.513476 1.472803 -0.572858 4 6 0 -1.231174 0.721992 0.274892 5 1 0 -1.795900 -1.197503 1.095402 6 1 0 -1.796324 1.196856 1.095451 7 1 0 -0.431538 2.561339 -0.459359 8 1 0 -0.430646 -2.561442 -0.459474 9 6 0 1.650553 0.666161 0.312624 10 1 0 2.038017 1.258135 -0.527721 11 1 0 1.312682 1.256326 1.175171 12 6 0 1.650732 -0.665652 0.312720 13 1 0 2.038368 -1.257645 -0.527534 14 1 0 1.313007 -1.255783 1.175348 15 1 0 -0.009260 1.061725 -1.458152 16 1 0 -0.008888 -1.061635 -1.458198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340705 0.000000 3 C 2.460142 2.945733 0.000000 4 C 1.444398 2.460142 1.340704 0.000000 5 H 1.103724 2.122522 3.399741 2.162548 0.000000 6 H 2.162548 3.399742 2.122522 1.103724 2.394359 7 H 3.458478 4.036688 1.097500 2.135823 4.290415 8 H 2.135823 1.097500 4.036688 3.458479 2.478283 9 C 3.198817 3.168706 2.473413 2.882515 3.995500 10 H 3.905462 3.737412 2.560905 3.408702 4.833591 11 H 3.346019 3.719898 2.537187 2.750858 3.961176 12 C 2.882460 2.473385 3.168759 3.198808 3.574175 13 H 3.408602 2.560799 3.737554 3.905478 4.164030 14 H 2.750805 2.537275 3.719871 3.345934 3.110480 15 H 2.771085 2.731633 1.098619 2.147541 3.849264 16 H 2.147541 1.098619 2.731632 2.771084 3.119734 6 7 8 9 10 6 H 0.000000 7 H 2.478283 0.000000 8 H 4.290416 5.122780 0.000000 9 C 3.574271 2.919377 3.917262 0.000000 10 H 4.164206 2.793155 4.548420 1.098518 0.000000 11 H 3.110596 2.723426 4.504065 1.098381 1.850934 12 C 3.995472 3.917323 2.919321 1.331812 2.134780 13 H 4.833582 4.548595 2.792946 2.134782 2.515780 14 H 3.961030 4.504012 2.723548 2.133564 3.121837 15 H 3.119735 1.850607 3.781833 2.459085 2.257348 16 H 3.849263 3.781832 1.850608 2.979065 3.230625 11 12 13 14 15 11 H 0.000000 12 C 2.133565 0.000000 13 H 3.121838 1.098519 0.000000 14 H 2.512109 1.098380 1.850934 0.000000 15 H 2.952929 2.979160 3.230837 3.748940 0.000000 16 H 3.748882 2.459124 2.257390 2.953076 2.123360 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1504283 3.3845273 2.2213306 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8479767866 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.881779664319E-01 A.U. after 11 cycles Convg = 0.2784D-08 -V/T = 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.31D-01 Max=3.69D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.59D-02 Max=3.01D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.65D-03 Max=2.94D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.56D-04 Max=4.56D-03 LinEq1: Iter= 4 NonCon= 51 RMS=6.32D-05 Max=3.71D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.87D-06 Max=3.43D-05 LinEq1: Iter= 6 NonCon= 51 RMS=6.91D-07 Max=3.40D-06 LinEq1: Iter= 7 NonCon= 11 RMS=7.87D-08 Max=3.60D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.04D-09 Max=4.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001026710 -0.000266620 -0.000194602 2 6 -0.007762364 -0.002877284 -0.002941011 3 6 -0.007762987 0.002874676 -0.002940815 4 6 -0.001026238 0.000266215 -0.000194345 5 1 -0.000138844 0.000094940 0.000023234 6 1 -0.000138700 -0.000094987 0.000023291 7 1 -0.001396496 0.000244696 -0.000575929 8 1 -0.001396428 -0.000245164 -0.000575947 9 6 0.009362961 -0.000143932 0.003248907 10 1 0.000627225 0.000014433 0.000222651 11 1 0.000429415 0.000000799 0.000094542 12 6 0.009363031 0.000147137 0.003248917 13 1 0.000627103 -0.000014215 0.000222603 14 1 0.000429547 -0.000000653 0.000094610 15 1 -0.000095286 0.000299846 0.000121961 16 1 -0.000095227 -0.000299886 0.000121933 ------------------------------------------------------------------- Cartesian Forces: Max 0.009363031 RMS 0.002736368 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.49383 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233075 -0.722888 0.274455 2 6 0 -0.527230 -1.477960 -0.578162 3 6 0 -0.527745 1.477829 -0.578096 4 6 0 -1.233328 0.722473 0.274486 5 1 0 -1.799496 -1.195514 1.095697 6 1 0 -1.799918 1.194865 1.095746 7 1 0 -0.462031 2.568205 -0.471560 8 1 0 -0.461137 -2.568318 -0.471675 9 6 0 1.667970 0.665805 0.318503 10 1 0 2.052189 1.258434 -0.522752 11 1 0 1.322339 1.256592 1.177471 12 6 0 1.668149 -0.665290 0.318598 13 1 0 2.052538 -1.257939 -0.522566 14 1 0 1.322667 -1.256046 1.177648 15 1 0 -0.010837 1.067705 -1.456296 16 1 0 -0.010463 -1.067615 -1.456343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339890 0.000000 3 C 2.463226 2.955789 0.000000 4 C 1.445360 2.463227 1.339890 0.000000 5 H 1.103924 2.121376 3.400837 2.161853 0.000000 6 H 2.161852 3.400837 2.121376 1.103924 2.390379 7 H 3.461551 4.048094 1.097537 2.134996 4.290767 8 H 2.134996 1.097537 4.048094 3.461551 2.476379 9 C 3.216592 3.196660 2.506878 2.902185 4.011466 10 H 3.918435 3.760894 2.589837 3.423078 4.845278 11 H 3.356176 3.739108 2.560033 2.762626 3.970562 12 C 2.902131 2.506851 3.196712 3.216582 3.592991 13 H 3.422977 2.589730 3.761032 3.918448 4.178616 14 H 2.762577 2.560124 3.739082 3.356092 3.123825 15 H 2.774092 2.741932 1.098468 2.146923 3.851510 16 H 2.146922 1.098468 2.741930 2.774091 3.119279 6 7 8 9 10 6 H 0.000000 7 H 2.476378 0.000000 8 H 4.290768 5.136522 0.000000 9 C 3.593084 2.963145 3.951838 0.000000 10 H 4.178792 2.835387 4.578585 1.098428 0.000000 11 H 3.123936 2.761088 4.531049 1.098325 1.850255 12 C 4.011436 3.951899 2.963090 1.331095 2.134496 13 H 4.845265 4.578758 2.835179 2.134497 2.516373 14 H 3.970417 4.530996 2.761210 2.133278 3.121886 15 H 3.119279 1.850617 3.793798 2.475848 2.272434 16 H 3.851509 3.793797 1.850617 2.995322 3.246017 11 12 13 14 15 11 H 0.000000 12 C 2.133278 0.000000 13 H 3.121887 1.098428 0.000000 14 H 2.512638 1.098324 1.850255 0.000000 15 H 2.958000 2.995415 3.246226 3.757088 0.000000 16 H 3.757030 2.475887 2.272473 2.958150 2.135319 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1304577 3.3318183 2.1955071 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5429648048 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.868087493435E-01 A.U. after 10 cycles Convg = 0.9491D-08 -V/T = 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.31D-01 Max=3.69D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.54D-02 Max=3.01D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.55D-03 Max=2.81D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.29D-04 Max=4.33D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.97D-05 Max=3.59D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.60D-06 Max=3.34D-05 LinEq1: Iter= 6 NonCon= 51 RMS=6.64D-07 Max=3.26D-06 LinEq1: Iter= 7 NonCon= 9 RMS=7.50D-08 Max=3.37D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.70D-09 Max=3.90D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001114827 -0.000177467 -0.000216216 2 6 -0.006449907 -0.002257450 -0.002345011 3 6 -0.006450452 0.002255291 -0.002344866 4 6 -0.001114498 0.000177063 -0.000216027 5 1 -0.000158851 0.000075704 -0.000004752 6 1 -0.000158746 -0.000075757 -0.000004711 7 1 -0.001172714 0.000160717 -0.000472108 8 1 -0.001172674 -0.000161108 -0.000472122 9 6 0.008002310 -0.000096762 0.002652469 10 1 0.000588334 0.000007851 0.000194814 11 1 0.000407393 -0.000001924 0.000089645 12 6 0.008002244 0.000099476 0.002652447 13 1 0.000588230 -0.000007653 0.000194775 14 1 0.000407472 0.000002061 0.000089692 15 1 -0.000101687 0.000260006 0.000100998 16 1 -0.000101626 -0.000260048 0.000100975 ------------------------------------------------------------------- Cartesian Forces: Max 0.008002310 RMS 0.002299440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.74327 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235871 -0.723270 0.273918 2 6 0 -0.541275 -1.482570 -0.583087 3 6 0 -0.541792 1.482435 -0.583020 4 6 0 -1.236124 0.722854 0.273949 5 1 0 -1.804181 -1.193647 1.095403 6 1 0 -1.804600 1.192996 1.095454 7 1 0 -0.492042 2.574327 -0.483211 8 1 0 -0.491146 -2.574450 -0.483327 9 6 0 1.685684 0.665504 0.324181 10 1 0 2.067801 1.258606 -0.517605 11 1 0 1.333090 1.256787 1.179917 12 6 0 1.685863 -0.664983 0.324276 13 1 0 2.068147 -1.258106 -0.517420 14 1 0 1.333420 -1.256237 1.180095 15 1 0 -0.012892 1.073673 -1.454525 16 1 0 -0.012517 -1.073584 -1.454572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339200 0.000000 3 C 2.466013 2.965005 0.000000 4 C 1.446124 2.466014 1.339200 0.000000 5 H 1.104114 2.120315 3.401785 2.161123 0.000000 6 H 2.161122 3.401786 2.120315 1.104114 2.386643 7 H 3.464199 4.058425 1.097573 2.134222 4.290846 8 H 2.134222 1.097573 4.058425 3.464199 2.474484 9 C 3.235229 3.224392 2.540086 2.922803 4.028695 10 H 3.933013 3.784920 2.619991 3.439406 4.858764 11 H 3.367643 3.758391 2.583418 2.776099 3.981738 12 C 2.922750 2.540060 3.224444 3.235218 3.613105 13 H 3.439303 2.619882 3.785055 3.933024 4.195269 14 H 2.776053 2.583510 3.758366 3.367560 3.139368 15 H 2.777084 2.751903 1.098336 2.146391 3.853776 16 H 2.146391 1.098336 2.751902 2.777083 3.118790 6 7 8 9 10 6 H 0.000000 7 H 2.474483 0.000000 8 H 4.290846 5.148777 0.000000 9 C 3.613198 3.006323 3.985970 0.000000 10 H 4.195445 2.878385 4.608872 1.098357 0.000000 11 H 3.139475 2.798752 4.557696 1.098282 1.849699 12 C 4.028664 3.986030 3.006269 1.330487 2.134207 13 H 4.858748 4.609043 2.878177 2.134208 2.516712 14 H 3.981592 4.557644 2.798875 2.133018 3.121848 15 H 3.118790 1.850675 3.805358 2.493102 2.289389 16 H 3.853775 3.805356 1.850676 3.012021 3.262628 11 12 13 14 15 11 H 0.000000 12 C 2.133019 0.000000 13 H 3.121850 1.098357 0.000000 14 H 2.513023 1.098282 1.849699 0.000000 15 H 2.964032 3.012113 3.262833 3.765934 0.000000 16 H 3.765875 2.493140 2.289424 2.964183 2.147256 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1125101 3.2786387 2.1695644 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2368178676 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.856573929800E-01 A.U. after 10 cycles Convg = 0.7779D-08 -V/T = 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.30D-01 Max=3.69D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.49D-02 Max=3.01D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.45D-03 Max=2.86D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.05D-04 Max=4.12D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.66D-05 Max=3.48D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.37D-06 Max=3.26D-05 LinEq1: Iter= 6 NonCon= 51 RMS=6.39D-07 Max=3.12D-06 LinEq1: Iter= 7 NonCon= 9 RMS=7.15D-08 Max=3.25D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.37D-09 Max=3.94D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001215484 -0.000117461 -0.000241573 2 6 -0.005317642 -0.001729232 -0.001836590 3 6 -0.005318095 0.001727459 -0.001836477 4 6 -0.001215272 0.000117044 -0.000241441 5 1 -0.000168657 0.000059689 -0.000022195 6 1 -0.000168584 -0.000059745 -0.000022165 7 1 -0.000955334 0.000096442 -0.000374106 8 1 -0.000955313 -0.000096760 -0.000374114 9 6 0.006844983 -0.000065110 0.002143490 10 1 0.000540737 0.000003689 0.000167109 11 1 0.000376286 -0.000003559 0.000079220 12 6 0.006844838 0.000067411 0.002143461 13 1 0.000540650 -0.000003510 0.000167078 14 1 0.000376327 0.000003686 0.000079252 15 1 -0.000104748 0.000216978 0.000084536 16 1 -0.000104692 -0.000217021 0.000084515 ------------------------------------------------------------------- Cartesian Forces: Max 0.006844983 RMS 0.001928605 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 2.99269 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239499 -0.723575 0.273206 2 6 0 -0.555043 -1.486700 -0.587638 3 6 0 -0.555561 1.486560 -0.587572 4 6 0 -1.239752 0.723158 0.273238 5 1 0 -1.809990 -1.191921 1.094580 6 1 0 -1.810407 1.191269 1.094631 7 1 0 -0.520856 2.579616 -0.494007 8 1 0 -0.519959 -2.579748 -0.494124 9 6 0 1.703792 0.665245 0.329626 10 1 0 2.084786 1.258680 -0.512363 11 1 0 1.344835 1.256926 1.182397 12 6 0 1.703970 -0.664719 0.329722 13 1 0 2.085129 -1.258174 -0.512179 14 1 0 1.345166 -1.256372 1.182576 15 1 0 -0.015465 1.079404 -1.452795 16 1 0 -0.015088 -1.079316 -1.452842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338616 0.000000 3 C 2.468482 2.973260 0.000000 4 C 1.446733 2.468482 1.338616 0.000000 5 H 1.104292 2.119350 3.402570 2.160394 0.000000 6 H 2.160393 3.402570 2.119349 1.104292 2.383189 7 H 3.466429 4.067537 1.097602 2.133521 4.290683 8 H 2.133521 1.097602 4.067537 3.466430 2.472696 9 C 3.254991 3.251858 2.573030 2.944653 4.047330 10 H 3.949345 3.809393 2.651229 3.457818 4.874114 11 H 3.380502 3.777571 2.607110 2.791337 3.994681 12 C 2.944600 2.573003 3.251908 3.254979 3.634675 13 H 3.457713 2.651118 3.809526 3.949353 4.214026 14 H 2.791293 2.607202 3.777546 3.380419 3.157040 15 H 2.779941 2.761255 1.098222 2.145921 3.855950 16 H 2.145921 1.098222 2.761253 2.779940 3.118286 6 7 8 9 10 6 H 0.000000 7 H 2.472695 0.000000 8 H 4.290684 5.159364 0.000000 9 C 3.634766 3.048318 4.019156 0.000000 10 H 4.214202 2.921400 4.638810 1.098302 0.000000 11 H 3.157145 2.835602 4.583475 1.098250 1.849254 12 C 4.047298 4.019215 3.048265 1.329964 2.133914 13 H 4.874095 4.638978 2.921193 2.133915 2.516853 14 H 3.994535 4.583423 2.835725 2.132779 3.121752 15 H 3.118286 1.850765 3.816144 2.510855 2.308160 16 H 3.855949 3.816143 1.850765 3.029065 3.280274 11 12 13 14 15 11 H 0.000000 12 C 2.132780 0.000000 13 H 3.121754 1.098302 0.000000 14 H 2.513297 1.098250 1.849254 0.000000 15 H 2.970886 3.029156 3.280475 3.775227 0.000000 16 H 3.775169 2.510894 2.308192 2.971038 2.158720 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0968187 3.2248653 2.1434546 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9299801847 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.846924064648E-01 A.U. after 10 cycles Convg = 0.6973D-08 -V/T = 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.30D-01 Max=3.69D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.45D-02 Max=3.00D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.36D-03 Max=2.89D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.84D-04 Max=3.95D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.39D-05 Max=3.38D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.16D-06 Max=3.20D-05 LinEq1: Iter= 6 NonCon= 51 RMS=6.17D-07 Max=3.08D-06 LinEq1: Iter= 7 NonCon= 9 RMS=6.82D-08 Max=3.26D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.06D-09 Max=3.95D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001316745 -0.000075933 -0.000265191 2 6 -0.004352158 -0.001287674 -0.001408324 3 6 -0.004352514 0.001286230 -0.001408234 4 6 -0.001316622 0.000075493 -0.000265103 5 1 -0.000172638 0.000046148 -0.000032983 6 1 -0.000172590 -0.000046204 -0.000032965 7 1 -0.000757871 0.000052072 -0.000286882 8 1 -0.000757862 -0.000052323 -0.000286887 9 6 0.005871085 -0.000043164 0.001714473 10 1 0.000490928 0.000001243 0.000141397 11 1 0.000342196 -0.000004426 0.000066323 12 6 0.005870895 0.000045123 0.001714447 13 1 0.000490855 -0.000001086 0.000141373 14 1 0.000342211 0.000004542 0.000066344 15 1 -0.000104609 0.000174049 0.000071115 16 1 -0.000104562 -0.000174090 0.000071097 ------------------------------------------------------------------- Cartesian Forces: Max 0.005871085 RMS 0.001619195 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 3.24210 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244144 -0.723819 0.272278 2 6 0 -0.568440 -1.490286 -0.591738 3 6 0 -0.568959 1.490141 -0.591671 4 6 0 -1.244396 0.723400 0.272310 5 1 0 -1.817015 -1.190368 1.093233 6 1 0 -1.817431 1.189714 1.093285 7 1 0 -0.547853 2.584030 -0.503694 8 1 0 -0.546954 -2.584171 -0.503811 9 6 0 1.722351 0.665021 0.334790 10 1 0 2.103081 1.258679 -0.507107 11 1 0 1.357491 1.257022 1.184800 12 6 0 1.722528 -0.664488 0.334885 13 1 0 2.103421 -1.258167 -0.506923 14 1 0 1.357822 -1.256464 1.184979 15 1 0 -0.018543 1.084669 -1.451040 16 1 0 -0.018166 -1.084583 -1.451088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338122 0.000000 3 C 2.470607 2.980427 0.000000 4 C 1.447219 2.470607 1.338122 0.000000 5 H 1.104453 2.118494 3.403187 2.159703 0.000000 6 H 2.159703 3.403187 2.118494 1.104453 2.380082 7 H 3.468258 4.075318 1.097624 2.132908 4.290341 8 H 2.132908 1.097624 4.075318 3.468258 2.471091 9 C 3.276106 3.278951 2.605619 2.967979 4.067532 10 H 3.967575 3.834188 2.683378 3.478450 4.891429 11 H 3.394838 3.796446 2.630855 2.808417 4.009438 12 C 2.967926 2.605592 3.279000 3.276093 3.657869 13 H 3.478343 2.683265 3.834318 3.967580 4.234963 14 H 2.808374 2.630948 3.796421 3.394756 3.176850 15 H 2.782544 2.769689 1.098126 2.145499 3.857930 16 H 2.145499 1.098126 2.769688 2.782543 3.117791 6 7 8 9 10 6 H 0.000000 7 H 2.471090 0.000000 8 H 4.290342 5.168200 0.000000 9 C 3.657960 3.088604 4.050955 0.000000 10 H 4.235141 2.963783 4.667997 1.098260 0.000000 11 H 3.176953 2.870939 4.607936 1.098228 1.848906 12 C 4.067498 4.051013 3.088550 1.329509 2.133622 13 H 4.891407 4.668162 2.963576 2.133623 2.516847 14 H 4.009292 4.607885 2.871061 2.132558 3.121620 15 H 3.117792 1.850869 3.825813 2.529032 2.328643 16 H 3.857929 3.825812 1.850869 3.046288 3.298737 11 12 13 14 15 11 H 0.000000 12 C 2.132559 0.000000 13 H 3.121621 1.098260 0.000000 14 H 2.513486 1.098228 1.848906 0.000000 15 H 2.978393 3.046376 3.298935 3.784691 0.000000 16 H 3.784633 2.529070 2.328671 2.978546 2.169252 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836201 3.1704921 2.1171698 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6232158642 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.838829185069E-01 A.U. after 10 cycles Convg = 0.5786D-08 -V/T = 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.30D-01 Max=3.69D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.41D-02 Max=3.00D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.29D-03 Max=2.90D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.66D-04 Max=3.79D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.15D-05 Max=3.28D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.98D-06 Max=3.14D-05 LinEq1: Iter= 6 NonCon= 51 RMS=5.96D-07 Max=3.11D-06 LinEq1: Iter= 7 NonCon= 9 RMS=6.72D-08 Max=3.26D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.76D-09 Max=3.94D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001405813 -0.000046529 -0.000283137 2 6 -0.003540880 -0.000928879 -0.001052923 3 6 -0.003541151 0.000927712 -0.001052850 4 6 -0.001405749 0.000046066 -0.000283081 5 1 -0.000174278 0.000034738 -0.000040321 6 1 -0.000174251 -0.000034795 -0.000040312 7 1 -0.000588678 0.000024885 -0.000213558 8 1 -0.000588673 -0.000025080 -0.000213561 9 6 0.005058911 -0.000027701 0.001357268 10 1 0.000442671 -0.000000116 0.000118562 11 1 0.000308529 -0.000004749 0.000052826 12 6 0.005058704 0.000029376 0.001357255 13 1 0.000442612 0.000000254 0.000118546 14 1 0.000308526 0.000004856 0.000052841 15 1 -0.000100257 0.000133962 0.000061231 16 1 -0.000100224 -0.000134000 0.000061212 ------------------------------------------------------------------- Cartesian Forces: Max 0.005058911 RMS 0.001365769 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 3.49147 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249949 -0.724013 0.271106 2 6 0 -0.581344 -1.493281 -0.595299 3 6 0 -0.581863 1.493132 -0.595232 4 6 0 -1.250201 0.723593 0.271138 5 1 0 -1.825403 -1.189025 1.091316 6 1 0 -1.825817 1.188368 1.091368 7 1 0 -0.572572 2.587579 -0.512102 8 1 0 -0.571672 -2.587729 -0.512219 9 6 0 1.741361 0.664825 0.339608 10 1 0 2.122593 1.258626 -0.501922 11 1 0 1.370959 1.257089 1.187016 12 6 0 1.741538 -0.664286 0.339704 13 1 0 2.122930 -1.258108 -0.501739 14 1 0 1.371290 -1.256525 1.187196 15 1 0 -0.022001 1.089264 -1.449138 16 1 0 -0.021623 -1.089179 -1.449187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337708 0.000000 3 C 2.472370 2.986414 0.000000 4 C 1.447606 2.472370 1.337708 0.000000 5 H 1.104594 2.117764 3.403645 2.159087 0.000000 6 H 2.159087 3.403645 2.117764 1.104594 2.377393 7 H 3.469711 4.081718 1.097639 2.132391 4.289903 8 H 2.132391 1.097639 4.081718 3.469712 2.469724 9 C 3.298712 3.305516 2.637687 2.992922 4.089453 10 H 3.987790 3.859143 2.716208 3.501374 4.910811 11 H 3.410691 3.814796 2.654362 2.827353 4.026085 12 C 2.992869 2.637659 3.305564 3.298698 3.682844 13 H 3.501265 2.716093 3.859271 3.987792 4.258160 14 H 2.827310 2.654454 3.814771 3.410608 3.198843 15 H 2.784793 2.776949 1.098049 2.145120 3.859633 16 H 2.145120 1.098049 2.776948 2.784791 3.117330 6 7 8 9 10 6 H 0.000000 7 H 2.469723 0.000000 8 H 4.289904 5.175308 0.000000 9 C 3.682934 3.126768 4.081034 0.000000 10 H 4.258339 3.005018 4.696127 1.098230 0.000000 11 H 3.198945 2.904224 4.630749 1.098214 1.848639 12 C 4.089419 4.081091 3.126715 1.329111 2.133337 13 H 4.910788 4.696291 3.004810 2.133338 2.516733 14 H 4.025939 4.630697 2.904345 2.132357 3.121468 15 H 3.117330 1.850976 3.834088 2.547393 2.350572 16 H 3.859632 3.834087 1.850976 3.063402 3.317704 11 12 13 14 15 11 H 0.000000 12 C 2.132357 0.000000 13 H 3.121469 1.098230 0.000000 14 H 2.513614 1.098214 1.848639 0.000000 15 H 2.986271 3.063489 3.317899 3.793976 0.000000 16 H 3.793919 2.547430 2.350597 2.986424 2.178443 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0731050 3.1156862 2.0907586 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3178345281 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.831998683322E-01 A.U. after 10 cycles Convg = 0.4994D-08 -V/T = 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.29D-01 Max=3.69D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.38D-02 Max=2.98D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.22D-03 Max=2.89D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.51D-04 Max=3.65D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.95D-05 Max=3.18D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.82D-06 Max=3.08D-05 LinEq1: Iter= 6 NonCon= 51 RMS=5.78D-07 Max=3.13D-06 LinEq1: Iter= 7 NonCon= 9 RMS=6.67D-08 Max=3.33D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.48D-09 Max=3.91D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001472631 -0.000025761 -0.000294152 2 6 -0.002871560 -0.000648455 -0.000762939 3 6 -0.002871751 0.000647517 -0.000762873 4 6 -0.001472615 0.000025278 -0.000294124 5 1 -0.000175554 0.000025439 -0.000046355 6 1 -0.000175542 -0.000025497 -0.000046352 7 1 -0.000451328 0.000010335 -0.000155204 8 1 -0.000451324 -0.000010484 -0.000155204 9 6 0.004387462 -0.000016786 0.001063987 10 1 0.000398174 -0.000000865 0.000099006 11 1 0.000276984 -0.000004724 0.000039826 12 6 0.004387255 0.000018229 0.001063990 13 1 0.000398123 0.000000986 0.000098994 14 1 0.000276970 0.000004822 0.000039836 15 1 -0.000091344 0.000099108 0.000055791 16 1 -0.000091320 -0.000099140 0.000055772 ------------------------------------------------------------------- Cartesian Forces: Max 0.004387462 RMS 0.001162161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 3.74083 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256983 -0.724168 0.269676 2 6 0 -0.593628 -1.495679 -0.598238 3 6 0 -0.594148 1.495526 -0.598171 4 6 0 -1.257235 0.723746 0.269708 5 1 0 -1.835314 -1.187914 1.088736 6 1 0 -1.835728 1.187253 1.088789 7 1 0 -0.594782 2.590328 -0.519168 8 1 0 -0.593881 -2.590485 -0.519285 9 6 0 1.760763 0.664654 0.344016 10 1 0 2.143188 1.258535 -0.496889 11 1 0 1.385095 1.257135 1.188939 12 6 0 1.760938 -0.664109 0.344111 13 1 0 2.143522 -1.258011 -0.496706 14 1 0 1.385425 -1.256567 1.189120 15 1 0 -0.025591 1.093058 -1.446902 16 1 0 -0.025212 -1.092974 -1.446952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337364 0.000000 3 C 2.473773 2.991204 0.000000 4 C 1.447914 2.473773 1.337364 0.000000 5 H 1.104711 2.117165 3.403968 2.158570 0.000000 6 H 2.158570 3.403968 2.117165 1.104711 2.375167 7 H 3.470832 4.086772 1.097649 2.131971 4.289451 8 H 2.131971 1.097649 4.086772 3.470832 2.468622 9 C 3.322822 3.331372 2.669020 3.019491 4.113196 10 H 4.009975 3.884087 2.749442 3.526549 4.932322 11 H 3.428000 3.832406 2.677311 2.848051 4.044668 12 C 3.019437 2.668991 3.331418 3.322807 3.709699 13 H 3.526439 2.749325 3.884211 4.009976 4.283653 14 H 2.848008 2.677401 3.832380 3.427916 3.223034 15 H 2.786625 2.782886 1.097990 2.144782 3.861009 16 H 2.144782 1.097990 2.782885 2.786624 3.116921 6 7 8 9 10 6 H 0.000000 7 H 2.468621 0.000000 8 H 4.289451 5.180813 0.000000 9 C 3.709790 3.162577 4.109205 0.000000 10 H 4.283834 3.044774 4.723029 1.098209 0.000000 11 H 3.223137 2.935122 4.651726 1.098206 1.848439 12 C 4.113161 4.109261 3.162523 1.328763 2.133063 13 H 4.932296 4.723190 3.044564 2.133063 2.516546 14 H 4.044521 4.651674 2.935240 2.132175 3.121309 15 H 3.116921 1.851077 3.840822 2.565536 2.373502 16 H 3.861009 3.840821 1.851077 3.080021 3.336791 11 12 13 14 15 11 H 0.000000 12 C 2.132176 0.000000 13 H 3.121310 1.098210 0.000000 14 H 2.513702 1.098206 1.848438 0.000000 15 H 2.994097 3.080106 3.336982 3.802672 0.000000 16 H 3.802618 2.565573 2.373523 2.994251 2.186032 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0653523 3.0607888 2.0643221 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0156052440 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.826171697558E-01 A.U. after 10 cycles Convg = 0.4836D-08 -V/T = 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.29D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.34D-02 Max=2.97D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.15D-03 Max=2.86D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.38D-04 Max=3.54D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.78D-05 Max=3.09D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.69D-06 Max=3.03D-05 LinEq1: Iter= 6 NonCon= 49 RMS=5.63D-07 Max=3.15D-06 LinEq1: Iter= 7 NonCon= 9 RMS=6.62D-08 Max=3.39D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.23D-09 Max=3.87D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001512181 -0.000011783 -0.000299592 2 6 -0.002330665 -0.000439456 -0.000530131 3 6 -0.002330794 0.000438702 -0.000530072 4 6 -0.001512198 0.000011287 -0.000299585 5 1 -0.000176954 0.000018312 -0.000052189 6 1 -0.000176953 -0.000018371 -0.000052192 7 1 -0.000345090 0.000003548 -0.000110864 8 1 -0.000345086 -0.000003663 -0.000110863 9 6 0.003836950 -0.000009112 0.000826943 10 1 0.000358680 -0.000001317 0.000082848 11 1 0.000248255 -0.000004530 0.000027890 12 6 0.003836751 0.000010367 0.000826960 13 1 0.000358639 0.000001423 0.000082842 14 1 0.000248235 0.000004620 0.000027898 15 1 -0.000078802 0.000071137 0.000055063 16 1 -0.000078788 -0.000071163 0.000055044 ------------------------------------------------------------------- Cartesian Forces: Max 0.003836950 RMS 0.001001375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 3.99017 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265226 -0.724293 0.267987 2 6 0 -0.605192 -1.497519 -0.600495 3 6 0 -0.605713 1.497363 -0.600427 4 6 0 -1.265478 0.723867 0.268019 5 1 0 -1.846868 -1.187034 1.085396 6 1 0 -1.847283 1.186369 1.085448 7 1 0 -0.614494 2.592385 -0.524922 8 1 0 -0.613592 -2.592548 -0.525039 9 6 0 1.780447 0.664506 0.347957 10 1 0 2.164703 1.258421 -0.492071 11 1 0 1.399706 1.257171 1.190474 12 6 0 1.780622 -0.663954 0.348053 13 1 0 2.165034 -1.257890 -0.491889 14 1 0 1.400035 -1.256597 1.190655 15 1 0 -0.028988 1.096028 -1.444118 16 1 0 -0.028609 -1.095946 -1.444168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337081 0.000000 3 C 2.474844 2.994882 0.000000 4 C 1.448160 2.474844 1.337080 0.000000 5 H 1.104806 2.116693 3.404182 2.158162 0.000000 6 H 2.158162 3.404182 2.116693 1.104806 2.373403 7 H 3.471672 4.090613 1.097657 2.131641 4.289041 8 H 2.131641 1.097657 4.090613 3.471672 2.467780 9 C 3.348325 3.356366 2.699415 3.047552 4.138772 10 H 4.034012 3.908872 2.782811 3.553818 4.955941 11 H 3.446598 3.849091 2.699393 2.870285 4.065147 12 C 3.047497 2.699386 3.356411 3.348310 3.738445 13 H 3.553705 2.782692 3.908995 4.034010 4.311405 14 H 2.870240 2.699482 3.849064 3.446513 3.249354 15 H 2.788038 2.787508 1.097950 2.144487 3.862059 16 H 2.144486 1.097950 2.787507 2.788037 3.116578 6 7 8 9 10 6 H 0.000000 7 H 2.467780 0.000000 8 H 4.289042 5.184933 0.000000 9 C 3.738537 3.195995 4.135450 0.000000 10 H 4.311588 3.082933 4.748681 1.098196 0.000000 11 H 3.249458 2.963508 4.670834 1.098203 1.848291 12 C 4.138737 4.135506 3.195939 1.328459 2.132804 13 H 4.955914 4.748841 3.082722 2.132804 2.516311 14 H 4.065000 4.670781 2.963624 2.132015 3.121153 15 H 3.116578 1.851167 3.846045 2.582983 2.396882 16 H 3.862058 3.846045 1.851168 3.095737 3.355615 11 12 13 14 15 11 H 0.000000 12 C 2.132015 0.000000 13 H 3.121154 1.098196 0.000000 14 H 2.513767 1.098203 1.848291 0.000000 15 H 3.001367 3.095820 3.355802 3.810378 0.000000 16 H 3.810325 2.583020 2.396901 3.001521 2.191974 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0602832 3.0062499 2.0379893 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7183966306 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.821126430555E-01 A.U. after 10 cycles Convg = 0.4042D-08 -V/T = 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.29D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.31D-02 Max=2.96D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.10D-03 Max=2.81D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.27D-04 Max=3.43D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.63D-05 Max=3.01D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.57D-06 Max=2.97D-05 LinEq1: Iter= 6 NonCon= 49 RMS=5.49D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.57D-08 Max=3.43D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.00D-09 Max=3.82D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001524853 -0.000003441 -0.000302092 2 6 -0.001902190 -0.000291421 -0.000345460 3 6 -0.001902272 0.000290811 -0.000345405 4 6 -0.001524890 0.000002942 -0.000302097 5 1 -0.000178033 0.000013301 -0.000058190 6 1 -0.000178040 -0.000013361 -0.000058198 7 1 -0.000266001 0.000000700 -0.000078173 8 1 -0.000265994 -0.000000789 -0.000078171 9 6 0.003388529 -0.000003710 0.000638310 10 1 0.000324710 -0.000001658 0.000069997 11 1 0.000222499 -0.000004320 0.000017219 12 6 0.003388346 0.000004812 0.000638339 13 1 0.000324675 0.000001752 0.000069994 14 1 0.000222477 0.000004402 0.000017226 15 1 -0.000064485 0.000050522 0.000058361 16 1 -0.000064478 -0.000050541 0.000058340 ------------------------------------------------------------------- Cartesian Forces: Max 0.003388529 RMS 0.000875843 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 4.23951 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.274576 -0.724393 0.266045 2 6 0 -0.615984 -1.498890 -0.602040 3 6 0 -0.616505 1.498729 -0.601972 4 6 0 -1.274828 0.723964 0.266078 5 1 0 -1.860100 -1.186358 1.081220 6 1 0 -1.860516 1.185690 1.081272 7 1 0 -0.631919 2.593887 -0.529452 8 1 0 -0.631016 -2.594056 -0.529569 9 6 0 1.800289 0.664376 0.351405 10 1 0 2.186975 1.258293 -0.487497 11 1 0 1.414570 1.257199 1.191543 12 6 0 1.800463 -0.663818 0.351500 13 1 0 2.187304 -1.257756 -0.487315 14 1 0 1.414898 -1.256620 1.191725 15 1 0 -0.031881 1.098263 -1.440590 16 1 0 -0.031503 -1.098181 -1.440642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336847 0.000000 3 C 2.475638 2.997619 0.000000 4 C 1.448357 2.475638 1.336847 0.000000 5 H 1.104881 2.116333 3.404315 2.157854 0.000000 6 H 2.157854 3.404315 2.116333 1.104881 2.372048 7 H 3.472291 4.093451 1.097664 2.131387 4.288700 8 H 2.131388 1.097664 4.093451 3.472291 2.467165 9 C 3.375020 3.380407 2.728729 3.076878 4.166089 10 H 4.059705 3.933415 2.816099 3.582940 4.981567 11 H 3.466231 3.864727 2.720349 2.893732 4.087372 12 C 3.076822 2.728699 3.380452 3.375004 3.768987 13 H 3.582825 2.815978 3.933536 4.059701 4.341299 14 H 2.893686 2.720436 3.864699 3.466145 3.277615 15 H 2.789080 2.790976 1.097925 2.144232 3.862824 16 H 2.144232 1.097925 2.790975 2.789079 3.116301 6 7 8 9 10 6 H 0.000000 7 H 2.467165 0.000000 8 H 4.288701 5.187943 0.000000 9 C 3.769080 3.227159 4.159896 0.000000 10 H 4.341484 3.119572 4.773200 1.098189 0.000000 11 H 3.277721 2.989427 4.688157 1.098204 1.848185 12 C 4.166054 4.159952 3.227102 1.328194 2.132562 13 H 4.981539 4.773358 3.119360 2.132563 2.516050 14 H 4.087225 4.688103 2.989540 2.131875 3.121006 15 H 3.116301 1.851245 3.849953 2.599298 2.420190 16 H 3.862823 3.849953 1.851245 3.110225 3.373885 11 12 13 14 15 11 H 0.000000 12 C 2.131876 0.000000 13 H 3.121007 1.098189 0.000000 14 H 2.513819 1.098204 1.848185 0.000000 15 H 3.007591 3.110306 3.374069 3.816769 0.000000 16 H 3.816719 2.599335 2.420206 3.007746 2.196445 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0576686 2.9525274 2.0118850 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4277650112 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.816684296220E-01 A.U. after 10 cycles Convg = 0.3316D-08 -V/T = 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.28D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.28D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.05D-03 Max=2.73D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.18D-04 Max=3.35D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.51D-05 Max=2.93D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.47D-06 Max=2.92D-05 LinEq1: Iter= 6 NonCon= 49 RMS=5.37D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.53D-08 Max=3.47D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.83D-09 Max=3.77D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001515020 0.000000316 -0.000303924 2 6 -0.001567926 -0.000191325 -0.000199853 3 6 -0.001567977 0.000190826 -0.000199802 4 6 -0.001515073 -0.000000811 -0.000303939 5 1 -0.000178117 0.000010159 -0.000064343 6 1 -0.000178129 -0.000010220 -0.000064354 7 1 -0.000208504 -0.000000467 -0.000054304 8 1 -0.000208497 0.000000396 -0.000054302 9 6 0.003024265 0.000000163 0.000490065 10 1 0.000296194 -0.000001996 0.000060187 11 1 0.000199610 -0.000004207 0.000007771 12 6 0.003024102 0.000000816 0.000490104 13 1 0.000296164 0.000002080 0.000060186 14 1 0.000199587 0.000004282 0.000007778 15 1 -0.000050340 0.000036552 0.000064377 16 1 -0.000050339 -0.000036566 0.000064354 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024265 RMS 0.000778091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 4.48886 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.284885 -0.724474 0.263862 2 6 0 -0.626003 -1.499898 -0.602877 3 6 0 -0.626524 1.499735 -0.602809 4 6 0 -1.285138 0.724042 0.263894 5 1 0 -1.874948 -1.185845 1.076178 6 1 0 -1.875364 1.185172 1.076228 7 1 0 -0.647367 2.594977 -0.532871 8 1 0 -0.646463 -2.595150 -0.532988 9 6 0 1.820171 0.664264 0.354355 10 1 0 2.209871 1.258161 -0.483162 11 1 0 1.429462 1.257225 1.192092 12 6 0 1.820343 -0.663699 0.354451 13 1 0 2.210197 -1.257617 -0.482979 14 1 0 1.429788 -1.256640 1.192274 15 1 0 -0.034039 1.099916 -1.436186 16 1 0 -0.033661 -1.099835 -1.436239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336655 0.000000 3 C 2.476219 2.999633 0.000000 4 C 1.448515 2.476219 1.336655 0.000000 5 H 1.104941 2.116062 3.404394 2.157626 0.000000 6 H 2.157626 3.404394 2.116062 1.104941 2.371017 7 H 3.472746 4.095529 1.097670 2.131193 4.288427 8 H 2.131193 1.097670 4.095529 3.472746 2.466725 9 C 3.402668 3.403477 2.756898 3.107201 4.194977 10 H 4.086833 3.957701 2.849177 3.613650 5.009037 11 H 3.486605 3.879249 2.739992 2.918028 4.111101 12 C 3.107144 2.756867 3.403520 3.402652 3.801144 13 H 3.613532 2.849054 3.957820 4.086828 4.373160 14 H 2.917979 2.740077 3.879219 3.486519 3.307532 15 H 2.789835 2.793539 1.097912 2.144016 3.863370 16 H 2.144016 1.097912 2.793539 2.789835 3.116083 6 7 8 9 10 6 H 0.000000 7 H 2.466724 0.000000 8 H 4.288427 5.190127 0.000000 9 C 3.801240 3.256311 4.182755 0.000000 10 H 4.373348 3.154894 4.796783 1.098187 0.000000 11 H 3.307641 3.013020 4.703845 1.098207 1.848111 12 C 4.194942 4.182810 3.256253 1.327963 2.132340 13 H 5.009008 4.796941 3.154679 2.132341 2.515778 14 H 4.110954 4.703791 3.013131 2.131754 3.120871 15 H 3.116083 1.851311 3.852836 2.614178 2.443037 16 H 3.863369 3.852836 1.851312 3.123294 3.391451 11 12 13 14 15 11 H 0.000000 12 C 2.131755 0.000000 13 H 3.120872 1.098187 0.000000 14 H 2.513864 1.098207 1.848111 0.000000 15 H 3.012379 3.123373 3.391632 3.821643 0.000000 16 H 3.821595 2.614215 2.443052 3.012533 2.199752 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0571863 2.9000004 1.9861097 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1447286193 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.812708037690E-01 A.U. after 10 cycles Convg = 0.2691D-08 -V/T = 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.28D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.25D-02 Max=2.93D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.01D-03 Max=2.61D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.10D-04 Max=3.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.40D-05 Max=2.86D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.38D-06 Max=2.87D-05 LinEq1: Iter= 6 NonCon= 47 RMS=5.26D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.49D-08 Max=3.49D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.78D-09 Max=3.74D-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 -0.001488745 0.000000634 -0.000306175 2 6 -0.001309153 -0.000125829 -0.000085142 3 6 -0.001309181 0.000125416 -0.000085092 4 6 -0.001488805 -0.000001119 -0.000306198 5 1 -0.000176784 0.000008496 -0.000070482 6 1 -0.000176797 -0.000008557 -0.000070496 7 1 -0.000167014 -0.000000974 -0.000036755 8 1 -0.000167007 0.000000917 -0.000036753 9 6 0.002727624 0.000003066 0.000374362 10 1 0.000272637 -0.000002396 0.000053057 11 1 0.000179346 -0.000004256 -0.000000639 12 6 0.002727482 -0.000002186 0.000374409 13 1 0.000272613 0.000002472 0.000053059 14 1 0.000179324 0.000004324 -0.000000633 15 1 -0.000037770 0.000027798 0.000071751 16 1 -0.000037771 -0.000027806 0.000071727 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727624 RMS 0.000701459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 4.73823 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.295993 -0.724540 0.261451 2 6 0 -0.635287 -1.500650 -0.603037 3 6 0 -0.635808 1.500484 -0.602968 4 6 0 -1.296246 0.724105 0.261483 5 1 0 -1.891275 -1.185450 1.070279 6 1 0 -1.891693 1.184771 1.070328 7 1 0 -0.661168 2.595778 -0.535294 8 1 0 -0.660263 -2.595956 -0.535411 9 6 0 1.840000 0.664166 0.356830 10 1 0 2.233300 1.258029 -0.479028 11 1 0 1.444175 1.257248 1.192084 12 6 0 1.840171 -0.663595 0.356926 13 1 0 2.233624 -1.257478 -0.478845 14 1 0 1.444500 -1.256657 1.192267 15 1 0 -0.035335 1.101157 -1.430842 16 1 0 -0.034958 -1.101076 -1.430896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336494 0.000000 3 C 2.476649 3.001133 0.000000 4 C 1.448644 2.476649 1.336494 0.000000 5 H 1.104989 2.115855 3.404437 2.157454 0.000000 6 H 2.157454 3.404437 2.115854 1.104989 2.370221 7 H 3.473084 4.097070 1.097676 2.131042 4.288206 8 H 2.131042 1.097676 4.097069 3.473085 2.466406 9 C 3.431042 3.425612 2.783930 3.138267 4.225221 10 H 4.115191 3.981768 2.882001 3.645700 5.038160 11 H 3.507432 3.892636 2.758207 2.942816 4.136040 12 C 3.138209 2.783897 3.425654 3.431025 3.834696 13 H 3.645581 2.881876 3.981885 4.115185 4.406786 14 H 2.942765 2.758290 3.892605 3.507344 3.338764 15 H 2.790391 2.795461 1.097910 2.143835 3.863766 16 H 2.143835 1.097910 2.795460 2.790390 3.115912 6 7 8 9 10 6 H 0.000000 7 H 2.466406 0.000000 8 H 4.288206 5.191734 0.000000 9 C 3.834793 3.283725 4.204260 0.000000 10 H 4.406976 3.189151 4.819656 1.098188 0.000000 11 H 3.338875 3.034463 4.718058 1.098214 1.848063 12 C 4.225187 4.204315 3.283665 1.327760 2.132137 13 H 5.038131 4.819812 3.188935 2.132137 2.515507 14 H 4.135894 4.718004 3.034571 2.131651 3.120750 15 H 3.115912 1.851369 3.854993 2.627472 2.465210 16 H 3.863765 3.854993 1.851369 3.134886 3.408287 11 12 13 14 15 11 H 0.000000 12 C 2.131651 0.000000 13 H 3.120750 1.098188 0.000000 14 H 2.513905 1.098214 1.848063 0.000000 15 H 3.015468 3.134961 3.408465 3.824904 0.000000 16 H 3.824859 2.627510 2.465224 3.015624 2.202233 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0584968 2.8489301 1.9607342 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8697852117 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.809095588410E-01 A.U. after 10 cycles Convg = 0.2404D-08 -V/T = 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.28D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.23D-02 Max=2.91D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.97D-03 Max=2.50D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.03D-04 Max=3.21D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.31D-05 Max=2.80D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.31D-06 Max=2.83D-05 LinEq1: Iter= 6 NonCon= 47 RMS=5.17D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.45D-08 Max=3.51D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.74D-09 Max=3.72D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001451806 -0.000001390 -0.000308890 2 6 -0.001108647 -0.000083400 0.000005464 3 6 -0.001108660 0.000083051 0.000005513 4 6 -0.001451868 0.000000919 -0.000308917 5 1 -0.000173978 0.000007881 -0.000076413 6 1 -0.000173991 -0.000007941 -0.000076429 7 1 -0.000136853 -0.000001213 -0.000023661 8 1 -0.000136847 0.000001167 -0.000023659 9 6 0.002484127 0.000005414 0.000284074 10 1 0.000253313 -0.000002906 0.000048224 11 1 0.000161402 -0.000004503 -0.000008268 12 6 0.002484005 -0.000004615 0.000284127 13 1 0.000253292 0.000002975 0.000048227 14 1 0.000161383 0.000004565 -0.000008261 15 1 -0.000027435 0.000022675 0.000079447 16 1 -0.000027437 -0.000022680 0.000079423 ------------------------------------------------------------------- Cartesian Forces: Max 0.002484127 RMS 0.000640518 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 4.98762 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.307747 -0.724595 0.258826 2 6 0 -0.643897 -1.501231 -0.602565 3 6 0 -0.644419 1.501062 -0.602496 4 6 0 -1.308001 0.724155 0.258858 5 1 0 -1.908907 -1.185134 1.063563 6 1 0 -1.909327 1.184449 1.063611 7 1 0 -0.673617 2.596388 -0.536832 8 1 0 -0.672711 -2.596570 -0.536949 9 6 0 1.859710 0.664080 0.358862 10 1 0 2.257215 1.257901 -0.475040 11 1 0 1.458530 1.257268 1.191493 12 6 0 1.859881 -0.663503 0.358959 13 1 0 2.257537 -1.257344 -0.474857 14 1 0 1.458854 -1.256672 1.191678 15 1 0 -0.035733 1.102126 -1.424547 16 1 0 -0.035357 -1.102045 -1.424603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336359 0.000000 3 C 2.476979 3.002293 0.000000 4 C 1.448750 2.476979 1.336359 0.000000 5 H 1.105030 2.115692 3.404458 2.157319 0.000000 6 H 2.157319 3.404458 2.115691 1.105030 2.369583 7 H 3.473344 4.098254 1.097681 2.130920 4.288020 8 H 2.130920 1.097681 4.098254 3.473344 2.466165 9 C 3.459944 3.446878 2.809877 3.169859 4.256604 10 H 4.144611 4.005686 2.914593 3.678893 5.068757 11 H 3.528447 3.904890 2.774928 2.967780 4.161890 12 C 3.169799 2.809844 3.446919 3.459927 3.869409 13 H 3.678772 2.914466 4.005801 4.144604 4.441982 14 H 2.967727 2.775010 3.904857 3.528359 3.370956 15 H 2.790820 2.796960 1.097915 2.143684 3.864070 16 H 2.143684 1.097915 2.796960 2.790819 3.115777 6 7 8 9 10 6 H 0.000000 7 H 2.466165 0.000000 8 H 4.288020 5.192958 0.000000 9 C 3.869509 3.309657 4.224627 0.000000 10 H 4.442175 3.222598 4.842029 1.098192 0.000000 11 H 3.371071 3.053916 4.730938 1.098222 1.848035 12 C 4.256570 4.224682 3.309595 1.327583 2.131953 13 H 5.068727 4.842185 3.222380 2.131953 2.515245 14 H 4.161744 4.730882 3.054021 2.131562 3.120642 15 H 3.115777 1.851419 3.856672 2.639155 2.486652 16 H 3.864069 3.856672 1.851419 3.145033 3.424457 11 12 13 14 15 11 H 0.000000 12 C 2.131562 0.000000 13 H 3.120642 1.098192 0.000000 14 H 2.513940 1.098222 1.848034 0.000000 15 H 3.016713 3.145106 3.424631 3.826532 0.000000 16 H 3.826490 2.639193 2.486665 3.016870 2.204171 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0612996 2.7994635 1.9358055 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.6030663788 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.805772426203E-01 A.U. after 10 cycles Convg = 0.2869D-08 -V/T = 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.28D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.20D-02 Max=2.90D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.94D-03 Max=2.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.97D-04 Max=3.16D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.23D-05 Max=2.75D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.24D-06 Max=2.78D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.16D-07 Max=3.15D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.42D-08 Max=3.53D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.70D-09 Max=3.71D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001408709 -0.000004845 -0.000311651 2 6 -0.000951974 -0.000055336 0.000077393 3 6 -0.000951975 0.000055036 0.000077441 4 6 -0.001408770 0.000004391 -0.000311680 5 1 -0.000169900 0.000007933 -0.000081975 6 1 -0.000169911 -0.000007992 -0.000081992 7 1 -0.000114522 -0.000001345 -0.000013744 8 1 -0.000114516 0.000001306 -0.000013743 9 6 0.002281739 0.000007515 0.000213164 10 1 0.000237441 -0.000003566 0.000045350 11 1 0.000145445 -0.000004969 -0.000015399 12 6 0.002281638 -0.000006782 0.000213221 13 1 0.000237424 0.000003631 0.000045354 14 1 0.000145428 0.000005025 -0.000015392 15 1 -0.000019418 0.000019857 0.000086838 16 1 -0.000019420 -0.000019859 0.000086814 ------------------------------------------------------------------- Cartesian Forces: Max 0.002281739 RMS 0.000591105 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 5.23703 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320018 -0.724640 0.256005 2 6 0 -0.651899 -1.501701 -0.601514 3 6 0 -0.652421 1.501530 -0.601445 4 6 0 -1.320272 0.724197 0.256036 5 1 0 -1.927663 -1.184871 1.056083 6 1 0 -1.928085 1.184180 1.056130 7 1 0 -0.684953 2.596873 -0.537588 8 1 0 -0.684047 -2.597059 -0.537705 9 6 0 1.879260 0.664005 0.360490 10 1 0 2.281603 1.257781 -0.471130 11 1 0 1.472378 1.257286 1.190297 12 6 0 1.879430 -0.663422 0.360587 13 1 0 2.281923 -1.257217 -0.470946 14 1 0 1.472700 -1.256684 1.190482 15 1 0 -0.035258 1.102926 -1.417328 16 1 0 -0.034884 -1.102845 -1.417386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336243 0.000000 3 C 2.477244 3.003231 0.000000 4 C 1.448837 2.477244 1.336243 0.000000 5 H 1.105066 2.115558 3.404466 2.157206 0.000000 6 H 2.157206 3.404466 2.115558 1.105066 2.369050 7 H 3.473550 4.099207 1.097686 2.130818 4.287855 8 H 2.130818 1.097685 4.099206 3.473550 2.465972 9 C 3.489217 3.467349 2.834815 3.201803 4.288923 10 H 4.174972 4.029538 2.947014 3.713083 5.100671 11 H 3.549423 3.916012 2.790119 2.992644 4.188367 12 C 3.201742 2.834781 3.467389 3.489199 3.905072 13 H 3.712960 2.946886 4.029651 4.174963 4.478579 14 H 2.992589 2.790199 3.915978 3.549334 3.403776 15 H 2.791174 2.798193 1.097926 2.143559 3.864321 16 H 2.143559 1.097925 2.798193 2.791173 3.115668 6 7 8 9 10 6 H 0.000000 7 H 2.465972 0.000000 8 H 4.287856 5.193932 0.000000 9 C 3.905173 3.334324 4.244035 0.000000 10 H 4.478774 3.255464 4.864082 1.098199 0.000000 11 H 3.403893 3.071508 4.742587 1.098233 1.848022 12 C 4.288890 4.244091 3.334261 1.327427 2.131787 13 H 5.100642 4.864238 3.255244 2.131787 2.514997 14 H 4.188222 4.742531 3.071611 2.131485 3.120547 15 H 3.115669 1.851466 3.858051 2.649277 2.507412 16 H 3.864321 3.858051 1.851466 3.153815 3.440068 11 12 13 14 15 11 H 0.000000 12 C 2.131485 0.000000 13 H 3.120548 1.098199 0.000000 14 H 2.513970 1.098233 1.848022 0.000000 15 H 3.016041 3.153886 3.440239 3.826536 0.000000 16 H 3.826496 2.649317 2.507424 3.016198 2.205772 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0653586 2.7516597 1.9113536 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.3445049046 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.802684440825E-01 A.U. after 10 cycles Convg = 0.3130D-08 -V/T = 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.28D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.18D-02 Max=2.89D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.91D-03 Max=2.88D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.92D-04 Max=3.11D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.17D-05 Max=2.72D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.18D-06 Max=2.74D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.15D-07 Max=3.14D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.38D-08 Max=3.54D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.66D-09 Max=3.69D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001362525 -0.000009070 -0.000314036 2 6 -0.000827825 -0.000035793 0.000134934 3 6 -0.000827816 0.000035530 0.000134982 4 6 -0.001362582 0.000008633 -0.000314064 5 1 -0.000164841 0.000008366 -0.000087069 6 1 -0.000164850 -0.000008423 -0.000087088 7 1 -0.000097569 -0.000001452 -0.000006135 8 1 -0.000097565 0.000001418 -0.000006134 9 6 0.002110871 0.000009608 0.000156796 10 1 0.000224301 -0.000004421 0.000044177 11 1 0.000131150 -0.000005677 -0.000022322 12 6 0.002110790 -0.000008929 0.000156856 13 1 0.000224288 0.000004483 0.000044183 14 1 0.000131136 0.000005727 -0.000022315 15 1 -0.000013481 0.000018385 0.000093630 16 1 -0.000013482 -0.000018386 0.000093605 ------------------------------------------------------------------- Cartesian Forces: Max 0.002110871 RMS 0.000550151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 5.48645 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332698 -0.724678 0.253004 2 6 0 -0.659358 -1.502100 -0.599934 3 6 0 -0.659879 1.501926 -0.599864 4 6 0 -1.332953 0.724231 0.253035 5 1 0 -1.947374 -1.184642 1.047893 6 1 0 -1.947797 1.183945 1.047939 7 1 0 -0.695364 2.597277 -0.537654 8 1 0 -0.694457 -2.597466 -0.537771 9 6 0 1.898623 0.663940 0.361748 10 1 0 2.306481 1.257669 -0.467224 11 1 0 1.485583 1.257301 1.188468 12 6 0 1.898792 -0.663350 0.361846 13 1 0 2.306800 -1.257098 -0.467039 14 1 0 1.485904 -1.256693 1.188655 15 1 0 -0.033967 1.103622 -1.409223 16 1 0 -0.033594 -1.103540 -1.409282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336142 0.000000 3 C 2.477466 3.004026 0.000000 4 C 1.448910 2.477466 1.336142 0.000000 5 H 1.105098 2.115443 3.404467 2.157107 0.000000 6 H 2.157107 3.404467 2.115443 1.105098 2.368587 7 H 3.473719 4.100008 1.097690 2.130730 4.287703 8 H 2.130730 1.097690 4.100008 3.473719 2.465806 9 C 3.518739 3.487094 2.858820 3.233966 4.322006 10 H 4.206192 4.053410 2.979353 3.748174 5.133784 11 H 3.570160 3.925996 2.803744 3.017175 4.215215 12 C 3.233904 2.858785 3.487134 3.518721 3.941497 13 H 3.748050 2.979224 4.053522 4.206183 4.516443 14 H 3.017118 2.803823 3.925960 3.570070 3.436917 15 H 2.791484 2.799258 1.097941 2.143456 3.864543 16 H 2.143456 1.097941 2.799258 2.791483 3.115580 6 7 8 9 10 6 H 0.000000 7 H 2.465806 0.000000 8 H 4.287704 5.194743 0.000000 9 C 3.941600 3.357899 4.262624 0.000000 10 H 4.516640 3.287945 4.885967 1.098207 0.000000 11 H 3.437037 3.087323 4.753073 1.098247 1.848024 12 C 4.321975 4.262679 3.357835 1.327289 2.131638 13 H 5.133755 4.886122 3.287724 2.131638 2.514767 14 H 4.215070 4.753016 3.087424 2.131418 3.120465 15 H 3.115580 1.851509 3.859239 2.657925 2.527605 16 H 3.864543 3.859239 1.851509 3.161329 3.455247 11 12 13 14 15 11 H 0.000000 12 C 2.131418 0.000000 13 H 3.120465 1.098207 0.000000 14 H 2.513994 1.098247 1.848024 0.000000 15 H 3.013412 3.161397 3.455416 3.824927 0.000000 16 H 3.824889 2.657966 2.527617 3.013571 2.207162 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0705036 2.7055215 1.8873975 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.0939588076 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.799792165061E-01 A.U. after 10 cycles Convg = 0.3636D-08 -V/T = 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.16D-02 Max=2.87D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.88D-03 Max=3.06D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.87D-04 Max=3.07D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.11D-05 Max=2.70D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.13D-06 Max=2.70D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.15D-07 Max=3.12D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.35D-08 Max=3.55D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.62D-09 Max=3.68D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001315150 -0.000013642 -0.000315801 2 6 -0.000727720 -0.000021174 0.000181478 3 6 -0.000727702 0.000020940 0.000181525 4 6 -0.001315203 0.000013222 -0.000315829 5 1 -0.000159079 0.000009000 -0.000091671 6 1 -0.000159086 -0.000009054 -0.000091689 7 1 -0.000084340 -0.000001575 -0.000000223 8 1 -0.000084336 0.000001546 -0.000000222 9 6 0.001964112 0.000011894 0.000111237 10 1 0.000213277 -0.000005522 0.000044547 11 1 0.000118234 -0.000006664 -0.000029334 12 6 0.001964050 -0.000011262 0.000111298 13 1 0.000213266 0.000005582 0.000044553 14 1 0.000118222 0.000006709 -0.000029326 15 1 -0.000009273 0.000017658 0.000099740 16 1 -0.000009272 -0.000017657 0.000099716 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964112 RMS 0.000515442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 5.73587 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.345704 -0.724711 0.249839 2 6 0 -0.666328 -1.502449 -0.597870 3 6 0 -0.666849 1.502273 -0.597799 4 6 0 -1.345959 0.724259 0.249870 5 1 0 -1.967889 -1.184438 1.039042 6 1 0 -1.968314 1.183734 1.039087 7 1 0 -0.704990 2.597625 -0.537109 8 1 0 -0.704082 -2.597816 -0.537226 9 6 0 1.917780 0.663882 0.362669 10 1 0 2.331888 1.257567 -0.463243 11 1 0 1.498021 1.257312 1.185970 12 6 0 1.917949 -0.663286 0.362768 13 1 0 2.332206 -1.256989 -0.463057 14 1 0 1.498341 -1.256699 1.186158 15 1 0 -0.031926 1.104247 -1.400272 16 1 0 -0.031555 -1.104165 -1.400334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336053 0.000000 3 C 2.477659 3.004723 0.000000 4 C 1.448970 2.477659 1.336053 0.000000 5 H 1.105127 2.115343 3.404464 2.157016 0.000000 6 H 2.157016 3.404464 2.115343 1.105127 2.368172 7 H 3.473861 4.100706 1.097694 2.130651 4.287560 8 H 2.130651 1.097694 4.100706 3.473861 2.465658 9 C 3.548415 3.506172 2.881962 3.266246 4.355709 10 H 4.238230 4.077391 3.011712 3.784112 5.168011 11 H 3.590477 3.934815 2.815759 3.041159 4.242200 12 C 3.266183 2.881927 3.506211 3.548397 3.978528 13 H 3.783987 3.011582 4.077501 4.238220 4.555479 14 H 3.041101 2.815837 3.934778 3.590386 3.470103 15 H 2.791768 2.800211 1.097960 2.143372 3.864750 16 H 2.143372 1.097960 2.800211 2.791768 3.115508 6 7 8 9 10 6 H 0.000000 7 H 2.465658 0.000000 8 H 4.287560 5.195441 0.000000 9 C 3.978633 3.380516 4.280496 0.000000 10 H 4.555676 3.320217 4.907807 1.098216 0.000000 11 H 3.470226 3.101402 4.762423 1.098263 1.848037 12 C 4.355678 4.280552 3.380450 1.327168 2.131506 13 H 5.167982 4.907962 3.319994 2.131506 2.514556 14 H 4.242057 4.762366 3.101502 2.131360 3.120394 15 H 3.115508 1.851551 3.860301 2.665191 2.547381 16 H 3.864750 3.860300 1.851551 3.167661 3.470127 11 12 13 14 15 11 H 0.000000 12 C 2.131360 0.000000 13 H 3.120395 1.098216 0.000000 14 H 2.514011 1.098263 1.848037 0.000000 15 H 3.008790 3.167727 3.470293 3.821702 0.000000 16 H 3.821667 2.665233 2.547392 3.008951 2.208413 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0766192 2.6610209 1.8639494 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.8512876027 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.797066440128E-01 A.U. after 10 cycles Convg = 0.3652D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.14D-02 Max=2.86D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.85D-03 Max=3.20D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.83D-04 Max=3.04D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.06D-05 Max=2.68D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.08D-06 Max=2.67D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.14D-07 Max=3.09D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.31D-08 Max=3.56D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.57D-09 Max=3.67D-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 -0.001267678 -0.000018316 -0.000316894 2 6 -0.000645448 -0.000009414 0.000219692 3 6 -0.000645420 0.000009203 0.000219739 4 6 -0.001267725 0.000017914 -0.000316921 5 1 -0.000152834 0.000009725 -0.000095805 6 1 -0.000152839 -0.000009778 -0.000095823 7 1 -0.000073729 -0.000001731 0.000004437 8 1 -0.000073727 0.000001705 0.000004437 9 6 0.001835847 0.000014565 0.000073673 10 1 0.000203857 -0.000006936 0.000046403 11 1 0.000106471 -0.000007987 -0.000036736 12 6 0.001835805 -0.000013973 0.000073735 13 1 0.000203849 0.000006995 0.000046410 14 1 0.000106461 0.000008026 -0.000036728 15 1 -0.000006447 0.000017328 0.000105203 16 1 -0.000006445 -0.000017328 0.000105179 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835847 RMS 0.000485398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 5.98531 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.358965 -0.724739 0.246524 2 6 0 -0.672855 -1.502762 -0.595356 3 6 0 -0.673376 1.502584 -0.595284 4 6 0 -1.359221 0.724283 0.246555 5 1 0 -1.989084 -1.184253 1.029571 6 1 0 -1.989511 1.183542 1.029614 7 1 0 -0.713935 2.597930 -0.536019 8 1 0 -0.713027 -2.598125 -0.536136 9 6 0 1.936719 0.663831 0.363277 10 1 0 2.357882 1.257476 -0.459105 11 1 0 1.509568 1.257319 1.182751 12 6 0 1.936887 -0.663229 0.363376 13 1 0 2.358199 -1.256890 -0.458918 14 1 0 1.509888 -1.256702 1.182940 15 1 0 -0.029200 1.104823 -1.390512 16 1 0 -0.028830 -1.104740 -1.390575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335975 0.000000 3 C 2.477829 3.005346 0.000000 4 C 1.449021 2.477829 1.335975 0.000000 5 H 1.105155 2.115253 3.404458 2.156931 0.000000 6 H 2.156931 3.404458 2.115253 1.105155 2.367795 7 H 3.473984 4.101327 1.097698 2.130580 4.287422 8 H 2.130580 1.097698 4.101327 3.473984 2.465521 9 C 3.578169 3.524625 2.904297 3.298560 4.389908 10 H 4.271070 4.101566 3.044199 3.820878 5.203298 11 H 3.610202 3.942421 2.826095 3.064399 4.269111 12 C 3.298497 2.904262 3.524663 3.578151 4.016034 13 H 3.820752 3.044069 4.101675 4.271060 4.595623 14 H 3.064340 2.826172 3.942383 3.610111 3.503081 15 H 2.792034 2.801082 1.097982 2.143304 3.864947 16 H 2.143304 1.097982 2.801082 2.792034 3.115449 6 7 8 9 10 6 H 0.000000 7 H 2.465521 0.000000 8 H 4.287422 5.196055 0.000000 9 C 4.016141 3.402270 4.297727 0.000000 10 H 4.595822 3.352432 4.929713 1.098228 0.000000 11 H 3.503205 3.113740 4.770634 1.098282 1.848061 12 C 4.389879 4.297782 3.402203 1.327061 2.131389 13 H 5.203270 4.929868 3.352209 2.131389 2.514366 14 H 4.268968 4.770576 3.113838 2.131309 3.120336 15 H 3.115450 1.851592 3.861269 2.671158 2.566901 16 H 3.864947 3.861269 1.851592 3.172889 3.484837 11 12 13 14 15 11 H 0.000000 12 C 2.131310 0.000000 13 H 3.120336 1.098228 0.000000 14 H 2.514020 1.098282 1.848061 0.000000 15 H 3.002124 3.172953 3.485001 3.816837 0.000000 16 H 3.816804 2.671202 2.566913 3.002286 2.209562 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836321 2.6181181 1.8410178 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.6163964842 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.794485272386E-01 A.U. after 10 cycles Convg = 0.3537D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.12D-02 Max=2.84D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.83D-03 Max=3.31D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.80D-04 Max=3.01D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.01D-05 Max=2.67D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.04D-06 Max=2.63D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.14D-07 Max=3.07D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.28D-08 Max=3.56D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.52D-09 Max=3.65D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001220700 -0.000022969 -0.000317380 2 6 -0.000576523 0.000000621 0.000251658 3 6 -0.000576488 -0.000000814 0.000251705 4 6 -0.001220740 0.000022584 -0.000317406 5 1 -0.000146265 0.000010488 -0.000099530 6 1 -0.000146267 -0.000010538 -0.000099548 7 1 -0.000064998 -0.000001920 0.000008176 8 1 -0.000064998 0.000001897 0.000008177 9 6 0.001721887 0.000017825 0.000042009 10 1 0.000195615 -0.000008752 0.000049789 11 1 0.000095711 -0.000009727 -0.000044854 12 6 0.001721864 -0.000017268 0.000042070 13 1 0.000195610 0.000008811 0.000049797 14 1 0.000095704 0.000009761 -0.000044846 15 1 -0.000004707 0.000017214 0.000110103 16 1 -0.000004705 -0.000017214 0.000110080 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721887 RMS 0.000458906 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.23474 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372427 -0.724762 0.243070 2 6 0 -0.678976 -1.503045 -0.592420 3 6 0 -0.679496 1.502865 -0.592348 4 6 0 -1.372683 0.724302 0.243101 5 1 0 -2.010851 -1.184083 1.019512 6 1 0 -2.011279 1.183365 1.019554 7 1 0 -0.722277 2.598203 -0.534433 8 1 0 -0.721369 -2.598400 -0.534550 9 6 0 1.955426 0.663787 0.363589 10 1 0 2.384536 1.257394 -0.454719 11 1 0 1.520095 1.257321 1.178743 12 6 0 1.955594 -0.663179 0.363688 13 1 0 2.384853 -1.256801 -0.454531 14 1 0 1.520414 -1.256700 1.178933 15 1 0 -0.025846 1.105356 -1.379969 16 1 0 -0.025478 -1.105272 -1.380033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335905 0.000000 3 C 2.477983 3.005910 0.000000 4 C 1.449065 2.477983 1.335905 0.000000 5 H 1.105180 2.115172 3.404451 2.156852 0.000000 6 H 2.156852 3.404451 2.115172 1.105180 2.367449 7 H 3.474090 4.101886 1.097702 2.130514 4.287290 8 H 2.130514 1.097702 4.101886 3.474091 2.465394 9 C 3.607936 3.542483 2.925865 3.330839 4.424502 10 H 4.304722 4.126026 3.076929 3.858476 5.239618 11 H 3.629162 3.948740 2.834653 3.086697 4.295741 12 C 3.330775 2.925829 3.542521 3.607918 4.053903 13 H 3.858350 3.076800 4.126135 4.304711 4.636842 14 H 3.086636 2.834729 3.948701 3.629072 3.535607 15 H 2.792287 2.801887 1.098007 2.143251 3.865137 16 H 2.143251 1.098007 2.801886 2.792287 3.115403 6 7 8 9 10 6 H 0.000000 7 H 2.465393 0.000000 8 H 4.287290 5.196603 0.000000 9 C 4.054010 3.423230 4.314366 0.000000 10 H 4.637041 3.384732 4.951785 1.098241 0.000000 11 H 3.535733 3.124287 4.777669 1.098305 1.848096 12 C 4.424473 4.314421 3.423163 1.326966 2.131287 13 H 5.239591 4.951939 3.384510 2.131287 2.514195 14 H 4.295599 4.777611 3.124384 2.131265 3.120288 15 H 3.115403 1.851631 3.862162 2.675895 2.586338 16 H 3.865137 3.862162 1.851631 3.177069 3.499509 11 12 13 14 15 11 H 0.000000 12 C 2.131266 0.000000 13 H 3.120289 1.098241 0.000000 14 H 2.514021 1.098304 1.848096 0.000000 15 H 2.993331 3.177131 3.499670 3.810276 0.000000 16 H 3.810246 2.675940 2.586350 2.993496 2.210628 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0914996 2.5767728 1.8186097 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.3892621387 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.792031585501E-01 A.U. after 10 cycles Convg = 0.4308D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.10D-02 Max=2.83D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.81D-03 Max=3.38D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.76D-04 Max=2.99D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.97D-05 Max=2.65D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.01D-06 Max=2.60D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.14D-07 Max=3.03D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.24D-08 Max=3.56D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.48D-09 Max=3.64D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001174527 -0.000027551 -0.000317381 2 6 -0.000517723 0.000009544 0.000278980 3 6 -0.000517679 -0.000009722 0.000279026 4 6 -0.001174559 0.000027183 -0.000317404 5 1 -0.000139483 0.000011264 -0.000102912 6 1 -0.000139482 -0.000011310 -0.000102930 7 1 -0.000057647 -0.000002134 0.000011242 8 1 -0.000057648 0.000002114 0.000011242 9 6 0.001619135 0.000021911 0.000014698 10 1 0.000188176 -0.000011086 0.000054853 11 1 0.000085889 -0.000011998 -0.000054046 12 6 0.001619130 -0.000021386 0.000014757 13 1 0.000188172 0.000011146 0.000054860 14 1 0.000085883 0.000012026 -0.000054039 15 1 -0.000003820 0.000017222 0.000114538 16 1 -0.000003817 -0.000017222 0.000114516 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619135 RMS 0.000435187 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.48418 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386041 -0.724783 0.239487 2 6 0 -0.684717 -1.503302 -0.589081 3 6 0 -0.685237 1.503120 -0.589009 4 6 0 -1.386297 0.724319 0.239517 5 1 0 -2.033098 -1.183927 1.008889 6 1 0 -2.033527 1.183202 1.008929 7 1 0 -0.730073 2.598448 -0.532389 8 1 0 -0.729164 -2.598648 -0.532507 9 6 0 1.973886 0.663748 0.363617 10 1 0 2.411936 1.257324 -0.449985 11 1 0 1.529458 1.257319 1.173856 12 6 0 1.974054 -0.663134 0.363717 13 1 0 2.412252 -1.256722 -0.449795 14 1 0 1.529777 -1.256695 1.174047 15 1 0 -0.021914 1.105852 -1.368663 16 1 0 -0.021547 -1.105767 -1.368729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335842 0.000000 3 C 2.478122 3.006423 0.000000 4 C 1.449102 2.478122 1.335842 0.000000 5 H 1.105204 2.115098 3.404443 2.156777 0.000000 6 H 2.156777 3.404443 2.115098 1.105204 2.367130 7 H 3.474184 4.102393 1.097706 2.130453 4.287164 8 H 2.130453 1.097706 4.102393 3.474184 2.465274 9 C 3.637655 3.559763 2.946689 3.363020 4.459395 10 H 4.339210 4.150863 3.110020 3.896932 5.276964 11 H 3.647178 3.953676 2.841300 3.107846 4.321887 12 C 3.362955 2.946654 3.559799 3.637638 4.092034 13 H 3.896806 3.109890 4.150970 4.339199 4.679124 14 H 3.107784 2.841376 3.953635 3.647088 3.567443 15 H 2.792529 2.802632 1.098034 2.143211 3.865321 16 H 2.143211 1.098034 2.802631 2.792528 3.115367 6 7 8 9 10 6 H 0.000000 7 H 2.465274 0.000000 8 H 4.287164 5.197096 0.000000 9 C 4.092142 3.443441 4.330444 0.000000 10 H 4.679323 3.417254 4.974117 1.098256 0.000000 11 H 3.567570 3.132951 4.783464 1.098331 1.848142 12 C 4.459368 4.330499 3.443373 1.326882 2.131199 13 H 5.276937 4.974270 3.417032 2.131199 2.514046 14 H 4.321747 4.783406 3.133047 2.131227 3.120252 15 H 3.115368 1.851670 3.862989 2.679453 2.605866 16 H 3.865321 3.862989 1.851670 3.180245 3.514275 11 12 13 14 15 11 H 0.000000 12 C 2.131228 0.000000 13 H 3.120252 1.098256 0.000000 14 H 2.514014 1.098331 1.848142 0.000000 15 H 2.982298 3.180305 3.514433 3.801940 0.000000 16 H 3.801912 2.679499 2.605879 2.982465 2.211620 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1002012 2.5369512 1.7967328 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.1699476906 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.789691615312E-01 A.U. after 10 cycles Convg = 0.4097D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.09D-02 Max=2.81D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.79D-03 Max=3.41D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.73D-04 Max=2.96D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.93D-05 Max=2.64D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.97D-06 Max=2.56D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.13D-07 Max=2.99D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.20D-08 Max=3.55D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.42D-09 Max=3.63D-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 -0.001129319 -0.000032050 -0.000317020 2 6 -0.000466746 0.000017693 0.000302869 3 6 -0.000466695 -0.000017859 0.000302914 4 6 -0.001129343 0.000031698 -0.000317040 5 1 -0.000132564 0.000012041 -0.000106016 6 1 -0.000132560 -0.000012085 -0.000106032 7 1 -0.000051334 -0.000002365 0.000013818 8 1 -0.000051337 0.000002347 0.000013818 9 6 0.001525334 0.000027113 -0.000009393 10 1 0.000181180 -0.000014092 0.000061843 11 1 0.000077036 -0.000014953 -0.000064720 12 6 0.001525348 -0.000026616 -0.000009336 13 1 0.000181178 0.000014153 0.000061850 14 1 0.000077032 0.000014976 -0.000064713 15 1 -0.000003607 0.000017303 0.000118589 16 1 -0.000003603 -0.000017305 0.000118569 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525348 RMS 0.000413705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.73362 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399763 -0.724802 0.235784 2 6 0 -0.690096 -1.503537 -0.585354 3 6 0 -0.690616 1.503353 -0.585281 4 6 0 -1.400020 0.724333 0.235814 5 1 0 -2.055743 -1.183784 0.997723 6 1 0 -2.056173 1.183052 0.997762 7 1 0 -0.737362 2.598668 -0.529914 8 1 0 -0.736454 -2.598871 -0.530032 9 6 0 1.992080 0.663714 0.363367 10 1 0 2.440176 1.257263 -0.444788 11 1 0 1.537503 1.257312 1.167981 12 6 0 1.992248 -0.663094 0.363468 13 1 0 2.440493 -1.256653 -0.444597 14 1 0 1.537822 -1.256684 1.168173 15 1 0 -0.017447 1.106314 -1.356610 16 1 0 -0.017081 -1.106227 -1.356677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335786 0.000000 3 C 2.478248 3.006890 0.000000 4 C 1.449135 2.478248 1.335785 0.000000 5 H 1.105226 2.115033 3.404435 2.156708 0.000000 6 H 2.156708 3.404435 2.115033 1.105226 2.366836 7 H 3.474266 4.102852 1.097709 2.130396 4.287044 8 H 2.130396 1.097709 4.102852 3.474266 2.465163 9 C 3.667268 3.576467 2.966780 3.395038 4.494499 10 H 4.374574 4.176169 3.143590 3.936285 5.315340 11 H 3.664055 3.957104 2.845870 3.127625 4.347339 12 C 3.394974 2.966745 3.576503 3.667251 4.130330 13 H 3.936160 3.143462 4.176275 4.374563 4.722471 14 H 3.127564 2.845947 3.957063 3.663965 3.598344 15 H 2.792758 2.803322 1.098064 2.143182 3.865499 16 H 2.143182 1.098064 2.803322 2.792758 3.115342 6 7 8 9 10 6 H 0.000000 7 H 2.465163 0.000000 8 H 4.287044 5.197539 0.000000 9 C 4.130438 3.462925 4.345977 0.000000 10 H 4.722670 3.450125 4.996800 1.098274 0.000000 11 H 3.598471 3.139601 4.787930 1.098363 1.848200 12 C 4.494473 4.346032 3.462858 1.326808 2.131124 13 H 5.315314 4.996953 3.449904 2.131124 2.513916 14 H 4.347200 4.787871 3.139696 2.131195 3.120227 15 H 3.115342 1.851709 3.863754 2.681867 2.625665 16 H 3.865498 3.863754 1.851709 3.182447 3.529269 11 12 13 14 15 11 H 0.000000 12 C 2.131195 0.000000 13 H 3.120228 1.098274 0.000000 14 H 2.513997 1.098363 1.848200 0.000000 15 H 2.968877 3.182506 3.529426 3.791721 0.000000 16 H 3.791695 2.681915 2.625679 2.969045 2.212541 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1097319 2.4986289 1.7753971 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9586093966 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.787453759045E-01 A.U. after 10 cycles Convg = 0.4086D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.07D-02 Max=2.80D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.77D-03 Max=3.43D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.71D-04 Max=2.95D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.90D-05 Max=2.63D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.94D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.13D-07 Max=2.97D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.16D-08 Max=3.55D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.37D-09 Max=3.61D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001085170 -0.000036462 -0.000316404 2 6 -0.000421963 0.000025256 0.000324221 3 6 -0.000421905 -0.000025412 0.000324264 4 6 -0.001085185 0.000036127 -0.000316422 5 1 -0.000125562 0.000012814 -0.000108880 6 1 -0.000125557 -0.000012854 -0.000108894 7 1 -0.000045823 -0.000002605 0.000016039 8 1 -0.000045827 0.000002588 0.000016039 9 6 0.001438865 0.000033785 -0.000031079 10 1 0.000174252 -0.000017964 0.000071108 11 1 0.000069297 -0.000018790 -0.000077341 12 6 0.001438896 -0.000033314 -0.000031025 13 1 0.000174251 0.000018027 0.000071116 14 1 0.000069295 0.000018806 -0.000077333 15 1 -0.000003935 0.000017430 0.000122304 16 1 -0.000003931 -0.000017433 0.000122287 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438896 RMS 0.000394103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.98306 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413553 -0.724818 0.231968 2 6 0 -0.695128 -1.503750 -0.581248 3 6 0 -0.695647 1.503564 -0.581174 4 6 0 -1.413809 0.724345 0.231997 5 1 0 -2.078706 -1.183652 0.986032 6 1 0 -2.079137 1.182913 0.986070 7 1 0 -0.744172 2.598866 -0.527026 8 1 0 -0.743264 -2.599071 -0.527144 9 6 0 2.009983 0.663684 0.362843 10 1 0 2.469361 1.257213 -0.438997 11 1 0 1.544062 1.257300 1.160982 12 6 0 2.010151 -0.663058 0.362945 13 1 0 2.469678 -1.256594 -0.438805 14 1 0 1.544382 -1.256669 1.161176 15 1 0 -0.012484 1.106741 -1.343824 16 1 0 -0.012119 -1.106653 -1.343893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335735 0.000000 3 C 2.478362 3.007315 0.000000 4 C 1.449163 2.478362 1.335735 0.000000 5 H 1.105247 2.114974 3.404427 2.156643 0.000000 6 H 2.156643 3.404427 2.114974 1.105247 2.366565 7 H 3.474338 4.103268 1.097713 2.130343 4.286931 8 H 2.130343 1.097713 4.103268 3.474338 2.465059 9 C 3.696710 3.592590 2.986135 3.426828 4.529723 10 H 4.410857 4.202040 3.177763 3.976580 5.354759 11 H 3.679585 3.958880 2.848167 3.145800 4.371876 12 C 3.426765 2.986101 3.592626 3.696693 4.168694 13 H 3.976456 3.177637 4.202146 4.410847 4.766894 14 H 3.145739 2.848244 3.958839 3.679496 3.628054 15 H 2.792977 2.803959 1.098096 2.143164 3.865670 16 H 2.143164 1.098096 2.803959 2.792977 3.115327 6 7 8 9 10 6 H 0.000000 7 H 2.465059 0.000000 8 H 4.286931 5.197938 0.000000 9 C 4.168802 3.481690 4.360965 0.000000 10 H 4.767092 3.483471 5.019926 1.098295 0.000000 11 H 3.628181 3.144072 4.790953 1.098402 1.848272 12 C 4.529698 4.361020 3.481623 1.326743 2.131062 13 H 5.354734 5.020079 3.483252 2.131063 2.513807 14 H 4.371740 4.790893 3.144168 2.131168 3.120215 15 H 3.115327 1.851746 3.864460 2.683167 2.645923 16 H 3.865670 3.864460 1.851746 3.183699 3.544636 11 12 13 14 15 11 H 0.000000 12 C 2.131168 0.000000 13 H 3.120216 1.098295 0.000000 14 H 2.513969 1.098402 1.848272 0.000000 15 H 2.952890 3.183756 3.544791 3.779493 0.000000 16 H 3.779468 2.683216 2.645938 2.953062 2.213394 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1200974 2.4617920 1.7546155 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7554931723 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.785307742419E-01 A.U. after 10 cycles Convg = 0.5209D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.05D-02 Max=2.78D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.75D-03 Max=3.44D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.69D-04 Max=2.93D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.87D-05 Max=2.62D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.91D-06 Max=2.50D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.13D-07 Max=2.97D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.11D-08 Max=3.54D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.31D-09 Max=3.60D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001042123 -0.000040776 -0.000315586 2 6 -0.000382270 0.000032331 0.000343632 3 6 -0.000382206 -0.000032478 0.000343671 4 6 -0.001042131 0.000040456 -0.000315601 5 1 -0.000118526 0.000013572 -0.000111514 6 1 -0.000118519 -0.000013609 -0.000111527 7 1 -0.000040947 -0.000002844 0.000018004 8 1 -0.000040953 0.000002829 0.000018003 9 6 0.001358604 0.000042359 -0.000050921 10 1 0.000166960 -0.000022943 0.000083097 11 1 0.000062946 -0.000023753 -0.000092432 12 6 0.001358653 -0.000041912 -0.000050870 13 1 0.000166959 0.000023008 0.000083105 14 1 0.000062943 0.000023763 -0.000092425 15 1 -0.000004696 0.000017576 0.000125689 16 1 -0.000004691 -0.000017581 0.000125674 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358653 RMS 0.000376162 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 7.23249 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427367 -0.724833 0.228048 2 6 0 -0.699822 -1.503943 -0.576771 3 6 0 -0.700341 1.503756 -0.576697 4 6 0 -1.427623 0.724355 0.228077 5 1 0 -2.101906 -1.183532 0.973841 6 1 0 -2.102337 1.182785 0.973878 7 1 0 -0.750522 2.599045 -0.523738 8 1 0 -0.749615 -2.599252 -0.523856 9 6 0 2.027566 0.663658 0.362046 10 1 0 2.499592 1.257174 -0.432459 11 1 0 1.548960 1.257281 1.152704 12 6 0 2.027735 -0.663027 0.362149 13 1 0 2.499911 -1.256545 -0.432266 14 1 0 1.549281 -1.256649 1.152899 15 1 0 -0.007069 1.107135 -1.330326 16 1 0 -0.006705 -1.107046 -1.330397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335690 0.000000 3 C 2.478465 3.007699 0.000000 4 C 1.449188 2.478465 1.335690 0.000000 5 H 1.105267 2.114923 3.404419 2.156584 0.000000 6 H 2.156584 3.404419 2.114923 1.105267 2.366317 7 H 3.474401 4.103644 1.097716 2.130294 4.286824 8 H 2.130294 1.097716 4.103644 3.474401 2.464964 9 C 3.725913 3.608119 3.004743 3.458318 4.564969 10 H 4.448103 4.228575 3.212659 4.017863 5.395230 11 H 3.693546 3.958846 2.847970 3.162118 4.395268 12 C 3.458255 3.004710 3.608154 3.725896 4.207021 13 H 4.017740 3.212535 4.228679 4.448094 4.812399 14 H 3.162058 2.848048 3.958805 3.693458 3.656306 15 H 2.793185 2.804546 1.098131 2.143156 3.865835 16 H 2.143156 1.098131 2.804546 2.793185 3.115321 6 7 8 9 10 6 H 0.000000 7 H 2.464964 0.000000 8 H 4.286824 5.198296 0.000000 9 C 4.207128 3.499729 4.375402 0.000000 10 H 4.812594 3.517412 5.043582 1.098321 0.000000 11 H 3.656432 3.146173 4.792405 1.098449 1.848362 12 C 4.564945 4.375456 3.499663 1.326685 2.131014 13 H 5.395206 5.043733 3.517196 2.131014 2.513719 14 H 4.395134 4.792345 3.146269 2.131146 3.120217 15 H 3.115322 1.851784 3.865109 2.683382 2.666838 16 H 3.865835 3.865109 1.851784 3.184025 3.560527 11 12 13 14 15 11 H 0.000000 12 C 2.131146 0.000000 13 H 3.120217 1.098321 0.000000 14 H 2.513930 1.098449 1.848362 0.000000 15 H 2.934146 3.184081 3.560680 3.765117 0.000000 16 H 3.765093 2.683432 2.666854 2.934319 2.214180 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1313077 2.4264355 1.7344043 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5609221191 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.783244068192E-01 A.U. after 10 cycles Convg = 0.5284D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.04D-02 Max=2.77D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.73D-03 Max=3.43D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.66D-04 Max=2.91D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.84D-05 Max=2.61D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.89D-06 Max=2.49D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.12D-07 Max=2.97D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.07D-08 Max=3.53D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.25D-09 Max=3.59D-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 -0.001000213 -0.000044945 -0.000314558 2 6 -0.000346958 0.000038935 0.000361437 3 6 -0.000346891 -0.000039073 0.000361471 4 6 -0.001000211 0.000044640 -0.000314568 5 1 -0.000111508 0.000014299 -0.000113882 6 1 -0.000111498 -0.000014332 -0.000113892 7 1 -0.000036598 -0.000003074 0.000019779 8 1 -0.000036606 0.000003060 0.000019777 9 6 0.001283819 0.000053340 -0.000069262 10 1 0.000158781 -0.000029314 0.000098330 11 1 0.000058412 -0.000030131 -0.000110553 12 6 0.001283884 -0.000052916 -0.000069216 13 1 0.000158779 0.000029382 0.000098337 14 1 0.000058409 0.000030134 -0.000110547 15 1 -0.000005803 0.000017707 0.000128680 16 1 -0.000005797 -0.000017714 0.000128668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283884 RMS 0.000359765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 7.48193 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441158 -0.724847 0.224035 2 6 0 -0.704188 -1.504117 -0.571936 3 6 0 -0.704706 1.503928 -0.571862 4 6 0 -1.441415 0.724365 0.224065 5 1 0 -2.125250 -1.183422 0.961180 6 1 0 -2.125681 1.182668 0.961216 7 1 0 -0.756425 2.599204 -0.520062 8 1 0 -0.755520 -2.599413 -0.520180 9 6 0 2.044798 0.663636 0.360979 10 1 0 2.530967 1.257146 -0.424999 11 1 0 1.552026 1.257254 1.142969 12 6 0 2.044968 -0.662999 0.361081 13 1 0 2.531287 -1.256506 -0.424805 14 1 0 1.552348 -1.256621 1.143164 15 1 0 -0.001252 1.107495 -1.316150 16 1 0 -0.000888 -1.107405 -1.316221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335649 0.000000 3 C 2.478558 3.008046 0.000000 4 C 1.449211 2.478558 1.335649 0.000000 5 H 1.105285 2.114877 3.404411 2.156529 0.000000 6 H 2.156529 3.404411 2.114877 1.105285 2.366090 7 H 3.474457 4.103982 1.097719 2.130248 4.286725 8 H 2.130248 1.097719 4.103982 3.474457 2.464877 9 C 3.754801 3.623039 3.022591 3.489429 4.600127 10 H 4.486348 4.255865 3.248391 4.060166 5.436747 11 H 3.705714 3.956839 2.845053 3.176325 4.417274 12 C 3.489367 3.022559 3.623073 3.754785 4.245195 13 H 4.060046 3.248270 4.255969 4.486339 4.858974 14 H 3.176266 2.845132 3.956797 3.705626 3.682826 15 H 2.793381 2.805083 1.098167 2.143156 3.865993 16 H 2.143156 1.098167 2.805083 2.793381 3.115324 6 7 8 9 10 6 H 0.000000 7 H 2.464877 0.000000 8 H 4.286725 5.198617 0.000000 9 C 4.245301 3.517031 4.389272 0.000000 10 H 4.859167 3.552056 5.067850 1.098351 0.000000 11 H 3.682950 3.145703 4.792151 1.098506 1.848472 12 C 4.600104 4.389326 3.516967 1.326635 2.130979 13 H 5.436725 5.068000 3.551844 2.130979 2.513652 14 H 4.417141 4.792092 3.145800 2.131129 3.120233 15 H 3.115324 1.851820 3.865703 2.682553 2.688619 16 H 3.865993 3.865703 1.851820 3.183460 3.577103 11 12 13 14 15 11 H 0.000000 12 C 2.131129 0.000000 13 H 3.120234 1.098351 0.000000 14 H 2.513876 1.098506 1.848472 0.000000 15 H 2.912449 3.183515 3.577254 3.748459 0.000000 16 H 3.748436 2.682604 2.688636 2.912625 2.214900 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1433711 2.3925589 1.7147820 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.3752596385 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.781253621966E-01 A.U. after 10 cycles Convg = 0.6423D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=2.75D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.72D-03 Max=3.42D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.64D-04 Max=2.90D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.82D-05 Max=2.60D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.87D-06 Max=2.48D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.11D-07 Max=2.96D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.01D-08 Max=3.51D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.19D-09 Max=3.57D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000959448 -0.000048881 -0.000313226 2 6 -0.000315665 0.000045015 0.000377680 3 6 -0.000315596 -0.000045146 0.000377709 4 6 -0.000959437 0.000048589 -0.000313230 5 1 -0.000104565 0.000014964 -0.000115886 6 1 -0.000104554 -0.000014992 -0.000115892 7 1 -0.000032707 -0.000003283 0.000021406 8 1 -0.000032716 0.000003271 0.000021404 9 6 0.001214105 0.000067278 -0.000086239 10 1 0.000149083 -0.000037390 0.000117339 11 1 0.000056288 -0.000038241 -0.000132237 12 6 0.001214185 -0.000066874 -0.000086201 13 1 0.000149080 0.000037461 0.000117345 14 1 0.000056284 0.000038238 -0.000132233 15 1 -0.000007171 0.000017781 0.000131133 16 1 -0.000007165 -0.000017791 0.000131128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214185 RMS 0.000344880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 7.73136 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454878 -0.724859 0.219944 2 6 0 -0.708239 -1.504273 -0.566761 3 6 0 -0.708756 1.504083 -0.566686 4 6 0 -1.455134 0.724373 0.219974 5 1 0 -2.148635 -1.183323 0.948096 6 1 0 -2.149065 1.182562 0.948132 7 1 0 -0.761896 2.599346 -0.516012 8 1 0 -0.760992 -2.599557 -0.516131 9 6 0 2.061647 0.663617 0.359645 10 1 0 2.563563 1.257129 -0.416419 11 1 0 1.553107 1.257219 1.131586 12 6 0 2.061817 -0.662974 0.359748 13 1 0 2.563885 -1.256478 -0.416224 14 1 0 1.553431 -1.256586 1.131782 15 1 0 0.004897 1.107822 -1.301350 16 1 0 0.005260 -1.107731 -1.301422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335612 0.000000 3 C 2.478642 3.008356 0.000000 4 C 1.449232 2.478642 1.335612 0.000000 5 H 1.105302 2.114838 3.404403 2.156480 0.000000 6 H 2.156480 3.404403 2.114838 1.105302 2.365884 7 H 3.474506 4.104283 1.097722 2.130205 4.286634 8 H 2.130206 1.097722 4.104283 3.474506 2.464798 9 C 3.783296 3.637340 3.039672 3.520078 4.635076 10 H 4.525606 4.283998 3.285063 4.103505 5.479281 11 H 3.715871 3.952708 2.839206 3.188177 4.437657 12 C 3.520017 3.039641 3.637374 3.783281 4.283085 13 H 4.103387 3.284945 4.284100 4.525598 4.906584 14 H 3.188119 2.839286 3.952667 3.715785 3.707344 15 H 2.793564 2.805571 1.098205 2.143164 3.866142 16 H 2.143163 1.098205 2.805571 2.793564 3.115334 6 7 8 9 10 6 H 0.000000 7 H 2.464798 0.000000 8 H 4.286634 5.198903 0.000000 9 C 4.283189 3.533584 4.402565 0.000000 10 H 4.906773 3.587498 5.092803 1.098387 0.000000 11 H 3.707466 3.142471 4.790067 1.098576 1.848605 12 C 4.635054 4.402618 3.533521 1.326591 2.130958 13 H 5.479259 5.092952 3.587290 2.130958 2.513607 14 H 4.437527 4.790008 3.142569 2.131117 3.120266 15 H 3.115334 1.851856 3.866241 2.680754 2.711488 16 H 3.866142 3.866241 1.851856 3.182066 3.594538 11 12 13 14 15 11 H 0.000000 12 C 2.131117 0.000000 13 H 3.120266 1.098387 0.000000 14 H 2.513805 1.098576 1.848605 0.000000 15 H 2.887638 3.182120 3.594688 3.729412 0.000000 16 H 3.729389 2.680806 2.711505 2.887814 2.215554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1562853 2.3601594 1.6957671 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1988488719 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.779327528481E-01 A.U. after 10 cycles Convg = 0.6290D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=2.73D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.70D-03 Max=3.40D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.63D-04 Max=2.89D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.80D-05 Max=2.59D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.85D-06 Max=2.48D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.10D-07 Max=2.95D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.96D-08 Max=3.50D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.13D-09 Max=3.56D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000919821 -0.000052433 -0.000311383 2 6 -0.000288332 0.000050433 0.000392092 3 6 -0.000288264 -0.000050556 0.000392112 4 6 -0.000919801 0.000052153 -0.000311381 5 1 -0.000097779 0.000015523 -0.000117359 6 1 -0.000097767 -0.000015546 -0.000117359 7 1 -0.000029241 -0.000003458 0.000022901 8 1 -0.000029251 0.000003448 0.000022899 9 6 0.001149344 0.000084691 -0.000101783 10 1 0.000137118 -0.000047472 0.000140566 11 1 0.000057337 -0.000048381 -0.000157876 12 6 0.001149435 -0.000084307 -0.000101752 13 1 0.000137112 0.000047547 0.000140570 14 1 0.000057330 0.000048372 -0.000157874 15 1 -0.000008712 0.000017738 0.000132813 16 1 -0.000008707 -0.000017750 0.000132813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149435 RMS 0.000331544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 7.98078 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468473 -0.724871 0.215793 2 6 0 -0.711998 -1.504411 -0.561275 3 6 0 -0.712514 1.504219 -0.561200 4 6 0 -1.468728 0.724381 0.215823 5 1 0 -2.171936 -1.183233 0.934659 6 1 0 -2.172365 1.182466 0.934696 7 1 0 -0.766952 2.599471 -0.511610 8 1 0 -0.766050 -2.599684 -0.511729 9 6 0 2.078085 0.663600 0.358059 10 1 0 2.597427 1.257125 -0.406505 11 1 0 1.552100 1.257172 1.118365 12 6 0 2.078256 -0.662952 0.358162 13 1 0 2.597751 -1.256461 -0.406309 14 1 0 1.552426 -1.256541 1.118561 15 1 0 0.011283 1.108116 -1.286017 16 1 0 0.011646 -1.108023 -1.286089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335580 0.000000 3 C 2.478717 3.008630 0.000000 4 C 1.449252 2.478716 1.335580 0.000000 5 H 1.105316 2.114804 3.404395 2.156436 0.000000 6 H 2.156436 3.404395 2.114804 1.105316 2.365699 7 H 3.474549 4.104550 1.097724 2.130167 4.286551 8 H 2.130167 1.097724 4.104550 3.474549 2.464728 9 C 3.811320 3.651028 3.055997 3.550184 4.669683 10 H 4.565863 4.313042 3.322754 4.147858 5.522761 11 H 3.723841 3.946349 2.830273 3.197476 4.456206 12 C 3.550125 3.055967 3.651062 3.811305 4.320552 13 H 4.147744 3.322639 4.313143 4.565856 4.955146 14 H 3.197419 2.830354 3.946308 3.723756 3.729620 15 H 2.793734 2.806008 1.098243 2.143177 3.866281 16 H 2.143177 1.098243 2.806008 2.793734 3.115350 6 7 8 9 10 6 H 0.000000 7 H 2.464728 0.000000 8 H 4.286551 5.199155 0.000000 9 C 4.320654 3.549387 4.415275 0.000000 10 H 4.955331 3.623808 5.118498 1.098429 0.000000 11 H 3.729739 3.136333 4.786059 1.098659 1.848766 12 C 4.669661 4.415327 3.549326 1.326552 2.130950 13 H 5.522741 5.118645 3.623605 2.130950 2.513586 14 H 4.456077 4.786000 3.136432 2.131108 3.120316 15 H 3.115350 1.851890 3.866723 2.678106 2.735670 16 H 3.866281 3.866723 1.851890 3.179943 3.613012 11 12 13 14 15 11 H 0.000000 12 C 2.131108 0.000000 13 H 3.120316 1.098429 0.000000 14 H 2.513713 1.098659 1.848766 0.000000 15 H 2.859613 3.179998 3.613161 3.707926 0.000000 16 H 3.707903 2.678157 2.735687 2.859790 2.216139 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1700282 2.3292199 1.6773731 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0319151406 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.777457249394E-01 A.U. after 10 cycles Convg = 0.6017D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.99D-02 Max=2.71D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.69D-03 Max=3.38D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.61D-04 Max=2.88D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.78D-05 Max=2.59D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.83D-06 Max=2.47D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.08D-07 Max=2.94D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.90D-08 Max=3.48D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.07D-09 Max=3.54D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000881293 -0.000055383 -0.000308698 2 6 -0.000265202 0.000054973 0.000404028 3 6 -0.000265137 -0.000055089 0.000404036 4 6 -0.000881265 0.000055116 -0.000308689 5 1 -0.000091248 0.000015912 -0.000118053 6 1 -0.000091235 -0.000015932 -0.000118048 7 1 -0.000026198 -0.000003583 0.000024255 8 1 -0.000026209 0.000003574 0.000024252 9 6 0.001089685 0.000105933 -0.000115590 10 1 0.000122075 -0.000059773 0.000168161 11 1 0.000062426 -0.000060746 -0.000187506 12 6 0.001089783 -0.000105568 -0.000115569 13 1 0.000122065 0.000059850 0.000168162 14 1 0.000062416 0.000060731 -0.000187509 15 1 -0.000010334 0.000017505 0.000133380 16 1 -0.000010329 -0.000017520 0.000133388 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089783 RMS 0.000319841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 8.23020 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481888 -0.724883 0.211606 2 6 0 -0.715502 -1.504532 -0.555526 3 6 0 -0.716017 1.504338 -0.555451 4 6 0 -1.482143 0.724388 0.211636 5 1 0 -2.195015 -1.183154 0.920965 6 1 0 -2.195442 1.182380 0.921002 7 1 0 -0.771621 2.599579 -0.506887 8 1 0 -0.770720 -2.599795 -0.507006 9 6 0 2.094099 0.663586 0.356244 10 1 0 2.632554 1.257133 -0.395036 11 1 0 1.548984 1.257112 1.103135 12 6 0 2.094272 -0.662932 0.356348 13 1 0 2.632880 -1.256457 -0.394840 14 1 0 1.549312 -1.256483 1.103332 15 1 0 0.017775 1.108374 -1.270283 16 1 0 0.018140 -1.108281 -1.270353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335550 0.000000 3 C 2.478782 3.008870 0.000000 4 C 1.449271 2.478782 1.335550 0.000000 5 H 1.105329 2.114773 3.404387 2.156398 0.000000 6 H 2.156398 3.404387 2.114773 1.105329 2.365535 7 H 3.474588 4.104783 1.097727 2.130131 4.286477 8 H 2.130131 1.097727 4.104783 3.474588 2.464667 9 C 3.838809 3.664139 3.071613 3.579681 4.703813 10 H 4.607064 4.343044 3.361513 4.193161 5.567071 11 H 3.729519 3.937731 2.818202 3.204106 4.472764 12 C 3.579624 3.071584 3.664172 3.838794 4.357454 13 H 4.193050 3.361402 4.343143 4.607056 5.004526 14 H 3.204051 2.818282 3.937690 3.729435 3.749482 15 H 2.793889 2.806394 1.098282 2.143194 3.866407 16 H 2.143194 1.098282 2.806394 2.793889 3.115370 6 7 8 9 10 6 H 0.000000 7 H 2.464667 0.000000 8 H 4.286477 5.199374 0.000000 9 C 4.357552 3.564466 4.427420 0.000000 10 H 5.004706 3.661022 5.144969 1.098478 0.000000 11 H 3.749597 3.127235 4.780095 1.098758 1.848956 12 C 4.703791 4.427470 3.564407 1.326518 2.130956 13 H 5.567051 5.145114 3.660824 2.130956 2.513590 14 H 4.472636 4.780036 3.127335 2.131102 3.120382 15 H 3.115370 1.851922 3.867148 2.674799 2.761386 16 H 3.866407 3.867147 1.851921 3.177253 3.632702 11 12 13 14 15 11 H 0.000000 12 C 2.131102 0.000000 13 H 3.120382 1.098478 0.000000 14 H 2.513594 1.098758 1.848956 0.000000 15 H 2.828398 3.177308 3.632850 3.684046 0.000000 16 H 3.684021 2.674849 2.761403 2.828574 2.216655 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1845459 2.2996938 1.6596015 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8744267220 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.775634990630E-01 A.U. after 10 cycles Convg = 0.5760D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.98D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.67D-03 Max=3.36D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.60D-04 Max=2.87D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.76D-05 Max=2.58D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.82D-06 Max=2.46D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.06D-07 Max=2.92D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.84D-08 Max=3.46D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.00D-09 Max=3.53D-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 -0.000843801 -0.000057462 -0.000304702 2 6 -0.000246780 0.000058354 0.000412430 3 6 -0.000246721 -0.000058462 0.000412424 4 6 -0.000843765 0.000057204 -0.000304683 5 1 -0.000085082 0.000016060 -0.000117658 6 1 -0.000085069 -0.000016076 -0.000117645 7 1 -0.000023609 -0.000003638 0.000025421 8 1 -0.000023620 0.000003630 0.000025418 9 6 0.001035534 0.000130980 -0.000127115 10 1 0.000103188 -0.000074292 0.000199731 11 1 0.000072408 -0.000075304 -0.000220541 12 6 0.001035636 -0.000130633 -0.000127105 13 1 0.000103173 0.000074372 0.000199727 14 1 0.000072393 0.000075286 -0.000220550 15 1 -0.000011944 0.000016997 0.000132416 16 1 -0.000011941 -0.000017015 0.000132433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035636 RMS 0.000309861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 8.47963 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495075 -0.724894 0.207412 2 6 0 -0.718810 -1.504635 -0.549578 3 6 0 -0.719325 1.504440 -0.549504 4 6 0 -1.495329 0.724395 0.207442 5 1 0 -2.217721 -1.183086 0.907139 6 1 0 -2.218144 1.182305 0.907178 7 1 0 -0.775950 2.599673 -0.501890 8 1 0 -0.775051 -2.599890 -0.502010 9 6 0 2.109704 0.663573 0.354239 10 1 0 2.668872 1.257155 -0.381806 11 1 0 1.543862 1.257035 1.085776 12 6 0 2.109877 -0.662914 0.354342 13 1 0 2.669200 -1.256464 -0.381610 14 1 0 1.544190 -1.256409 1.085972 15 1 0 0.024205 1.108596 -1.254327 16 1 0 0.024571 -1.108502 -1.254396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335522 0.000000 3 C 2.478838 3.009075 0.000000 4 C 1.449289 2.478838 1.335522 0.000000 5 H 1.105339 2.114746 3.404378 2.156365 0.000000 6 H 2.156365 3.404378 2.114746 1.105339 2.365391 7 H 3.474621 4.104983 1.097729 2.130100 4.286412 8 H 2.130100 1.097729 4.104983 3.474621 2.464615 9 C 3.865725 3.676752 3.086618 3.608533 4.737346 10 H 4.649103 4.374017 3.401346 4.239295 5.612036 11 H 3.732922 3.926944 2.803099 3.208092 4.487271 12 C 3.608478 3.086590 3.676785 3.865710 4.393662 13 H 4.239187 3.401237 4.374115 4.649096 5.054528 14 H 3.208039 2.803179 3.926904 3.732838 3.766873 15 H 2.794025 2.806728 1.098319 2.143213 3.866519 16 H 2.143213 1.098319 2.806727 2.794025 3.115392 6 7 8 9 10 6 H 0.000000 7 H 2.464615 0.000000 8 H 4.286412 5.199563 0.000000 9 C 4.393756 3.578887 4.439050 0.000000 10 H 5.054702 3.699132 5.172219 1.098531 0.000000 11 H 3.766985 3.115266 4.772242 1.098872 1.849174 12 C 4.737323 4.439099 3.578830 1.326488 2.130975 13 H 5.612015 5.172361 3.698940 2.130975 2.513619 14 H 4.487144 4.772183 3.115367 2.131097 3.120463 15 H 3.115392 1.851950 3.867513 2.671111 2.788840 16 H 3.866519 3.867513 1.851950 3.174230 3.653775 11 12 13 14 15 11 H 0.000000 12 C 2.131097 0.000000 13 H 3.120463 1.098531 0.000000 14 H 2.513444 1.098872 1.849174 0.000000 15 H 2.794186 3.174286 3.653922 3.657951 0.000000 16 H 3.657925 2.671158 2.788855 2.794359 2.217098 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1997428 2.2714852 1.6424323 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7259190412 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.773854460373E-01 A.U. after 10 cycles Convg = 0.5841D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.97D-02 Max=2.68D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.66D-03 Max=3.33D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.58D-04 Max=2.85D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.75D-05 Max=2.58D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.80D-06 Max=2.45D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.04D-07 Max=2.89D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.80D-08 Max=3.45D-07 LinEq1: Iter= 8 NonCon= 0 RMS=5.98D-09 Max=3.51D-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 -0.000807237 -0.000058377 -0.000298817 2 6 -0.000233809 0.000060279 0.000415840 3 6 -0.000233760 -0.000060380 0.000415815 4 6 -0.000807193 0.000058127 -0.000298787 5 1 -0.000079383 0.000015895 -0.000115824 6 1 -0.000079372 -0.000015905 -0.000115802 7 1 -0.000021531 -0.000003609 0.000026319 8 1 -0.000021542 0.000003602 0.000026315 9 6 0.000987525 0.000159167 -0.000135557 10 1 0.000079963 -0.000090691 0.000234013 11 1 0.000087870 -0.000091633 -0.000255452 12 6 0.000987625 -0.000158837 -0.000135560 13 1 0.000079942 0.000090770 0.000234002 14 1 0.000087851 0.000091614 -0.000255470 15 1 -0.000013475 0.000016141 0.000129468 16 1 -0.000013474 -0.000016163 0.000129496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987625 RMS 0.000301631 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 8.72905 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507999 -0.724905 0.203243 2 6 0 -0.722008 -1.504722 -0.543520 3 6 0 -0.722523 1.504525 -0.543446 4 6 0 -1.508251 0.724403 0.203273 5 1 0 -2.239903 -1.183028 0.893336 6 1 0 -2.240323 1.182241 0.893377 7 1 0 -0.780010 2.599751 -0.496683 8 1 0 -0.779114 -2.599970 -0.496804 9 6 0 2.124949 0.663562 0.352100 10 1 0 2.706233 1.257190 -0.366654 11 1 0 1.536998 1.256940 1.066254 12 6 0 2.125123 -0.662898 0.352203 13 1 0 2.706562 -1.256484 -0.366460 14 1 0 1.537327 -1.256319 1.066449 15 1 0 0.030363 1.108780 -1.238379 16 1 0 0.030732 -1.108685 -1.238444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335496 0.000000 3 C 2.478885 3.009246 0.000000 4 C 1.449307 2.478885 1.335496 0.000000 5 H 1.105346 2.114721 3.404368 2.156337 0.000000 6 H 2.156337 3.404368 2.114721 1.105346 2.365268 7 H 3.474651 4.105150 1.097730 2.130072 4.286357 8 H 2.130072 1.097730 4.105150 3.474651 2.464573 9 C 3.892083 3.689005 3.101180 3.636756 4.770196 10 H 4.691826 4.405936 3.442207 4.286088 5.657428 11 H 3.734234 3.914238 2.785295 3.209653 4.499813 12 C 3.636703 3.101152 3.689037 3.892068 4.429087 13 H 4.285984 3.442102 4.406032 4.691818 5.104899 14 H 3.209601 2.785373 3.914198 3.734150 3.781905 15 H 2.794142 2.807005 1.098354 2.143231 3.866613 16 H 2.143231 1.098354 2.807005 2.794141 3.115412 6 7 8 9 10 6 H 0.000000 7 H 2.464572 0.000000 8 H 4.286357 5.199721 0.000000 9 C 4.429177 3.592777 4.450266 0.000000 10 H 5.105067 3.738083 5.200217 1.098586 0.000000 11 H 3.782012 3.100716 4.762696 1.099000 1.849416 12 C 4.770171 4.450313 3.592722 1.326461 2.131005 13 H 5.657406 5.200355 3.737897 2.131005 2.513674 14 H 4.499686 4.762637 3.100816 2.131089 3.120553 15 H 3.115413 1.851975 3.867817 2.667421 2.818192 16 H 3.866612 3.867817 1.851975 3.171189 3.676368 11 12 13 14 15 11 H 0.000000 12 C 2.131089 0.000000 13 H 3.120553 1.098586 0.000000 14 H 2.513259 1.099000 1.849415 0.000000 15 H 2.757396 3.171248 3.676514 3.629995 0.000000 16 H 3.629966 2.667463 2.818203 2.757564 2.217464 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2154725 2.2444295 1.6258138 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.5853071789 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.772111921200E-01 A.U. after 10 cycles Convg = 0.7165D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.95D-02 Max=2.66D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.65D-03 Max=3.30D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.57D-04 Max=2.84D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.74D-05 Max=2.57D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.79D-06 Max=2.44D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.01D-07 Max=2.88D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.83D-08 Max=3.43D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.02D-09 Max=3.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000771455 -0.000057870 -0.000290412 2 6 -0.000227150 0.000060502 0.000412492 3 6 -0.000227119 -0.000060596 0.000412441 4 6 -0.000771398 0.000057627 -0.000290363 5 1 -0.000074217 0.000015356 -0.000112225 6 1 -0.000074207 -0.000015363 -0.000112193 7 1 -0.000020044 -0.000003487 0.000026824 8 1 -0.000020055 0.000003480 0.000026820 9 6 0.000946432 0.000188935 -0.000139909 10 1 0.000052477 -0.000108117 0.000268640 11 1 0.000108800 -0.000108775 -0.000289559 12 6 0.000946520 -0.000188620 -0.000139928 13 1 0.000052453 0.000108192 0.000268621 14 1 0.000108777 0.000108759 -0.000289587 15 1 -0.000014908 0.000014891 0.000124149 16 1 -0.000014907 -0.000014916 0.000124189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946520 RMS 0.000295002 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 8.97848 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520643 -0.724916 0.199132 2 6 0 -0.725212 -1.504790 -0.537460 3 6 0 -0.725727 1.504592 -0.537387 4 6 0 -1.520894 0.724410 0.199164 5 1 0 -2.261427 -1.182980 0.879731 6 1 0 -2.261842 1.182187 0.879776 7 1 0 -0.783906 2.599814 -0.491354 8 1 0 -0.783012 -2.600034 -0.491474 9 6 0 2.139937 0.663552 0.349902 10 1 0 2.744402 1.257237 -0.349503 11 1 0 1.528843 1.256826 1.044660 12 6 0 2.140111 -0.662883 0.350004 13 1 0 2.744732 -1.256516 -0.349310 14 1 0 1.529173 -1.256211 1.044853 15 1 0 0.036006 1.108922 -1.222705 16 1 0 0.036378 -1.108827 -1.222766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335471 0.000000 3 C 2.478923 3.009383 0.000000 4 C 1.449326 2.478923 1.335471 0.000000 5 H 1.105349 2.114698 3.404356 2.156315 0.000000 6 H 2.156315 3.404356 2.114698 1.105349 2.365167 7 H 3.474677 4.105283 1.097732 2.130048 4.286312 8 H 2.130048 1.097732 4.105283 3.474677 2.464540 9 C 3.917962 3.701108 3.115551 3.664439 4.802333 10 H 4.735034 4.438733 3.484003 4.333324 5.702982 11 H 3.733843 3.900050 2.765383 3.209241 4.510654 12 C 3.664387 3.115522 3.701140 3.917946 4.463703 13 H 4.333223 3.483899 4.438826 4.735025 5.155345 14 H 3.209189 2.765458 3.900011 3.733760 3.794901 15 H 2.794234 2.807225 1.098386 2.143245 3.866685 16 H 2.143245 1.098386 2.807224 2.794234 3.115430 6 7 8 9 10 6 H 0.000000 7 H 2.464540 0.000000 8 H 4.286312 5.199848 0.000000 9 C 4.463789 3.606338 4.461227 0.000000 10 H 5.155506 3.777776 5.228896 1.098639 0.000000 11 H 3.795003 3.084114 4.751816 1.099135 1.849669 12 C 4.802306 4.461272 3.606285 1.326435 2.131042 13 H 5.702957 5.229029 3.777596 2.131042 2.513754 14 H 4.510525 4.751756 3.084212 2.131075 3.120646 15 H 3.115430 1.851996 3.868055 2.664202 2.849542 16 H 3.866685 3.868055 1.851996 3.168529 3.700573 11 12 13 14 15 11 H 0.000000 12 C 2.131075 0.000000 13 H 3.120646 1.098639 0.000000 14 H 2.513037 1.099135 1.849669 0.000000 15 H 2.718710 3.168591 3.700718 3.600725 0.000000 16 H 3.600693 2.664238 2.849547 2.718870 2.217750 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2315343 2.2182800 1.6096550 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4507370200 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.770407271195E-01 A.U. after 10 cycles Convg = 0.6383D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.94D-02 Max=2.63D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.63D-03 Max=3.28D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.56D-04 Max=2.83D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.72D-05 Max=2.57D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.79D-06 Max=2.43D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.99D-07 Max=2.92D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.85D-08 Max=3.41D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.06D-09 Max=3.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000736281 -0.000055786 -0.000278895 2 6 -0.000227546 0.000058907 0.000400585 3 6 -0.000227530 -0.000058993 0.000400510 4 6 -0.000736219 0.000055545 -0.000278833 5 1 -0.000069589 0.000014424 -0.000106640 6 1 -0.000069584 -0.000014425 -0.000106596 7 1 -0.000019231 -0.000003275 0.000026780 8 1 -0.000019241 0.000003270 0.000026777 9 6 0.000912969 0.000217743 -0.000139093 10 1 0.000021717 -0.000125155 0.000300133 11 1 0.000134188 -0.000125189 -0.000319116 12 6 0.000913047 -0.000217440 -0.000139123 13 1 0.000021688 0.000125221 0.000300102 14 1 0.000134163 0.000125180 -0.000319156 15 1 -0.000016273 0.000013256 0.000116256 16 1 -0.000016278 -0.000013284 0.000116309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913047 RMS 0.000289548 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 9.22792 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533021 -0.724927 0.195115 2 6 0 -0.728565 -1.504841 -0.531522 3 6 0 -0.729080 1.504641 -0.531451 4 6 0 -1.533271 0.724418 0.195147 5 1 0 -2.282185 -1.182943 0.866512 6 1 0 -2.282596 1.182145 0.866561 7 1 0 -0.787775 2.599861 -0.486007 8 1 0 -0.786883 -2.600083 -0.486128 9 6 0 2.154818 0.663543 0.347737 10 1 0 2.783075 1.257294 -0.330392 11 1 0 1.520029 1.256695 1.021241 12 6 0 2.154993 -0.662868 0.347837 13 1 0 2.783406 -1.256557 -0.330202 14 1 0 1.520359 -1.256086 1.021431 15 1 0 0.040872 1.109022 -1.207596 16 1 0 0.041249 -1.108926 -1.207651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335446 0.000000 3 C 2.478950 3.009483 0.000000 4 C 1.449345 2.478950 1.335446 0.000000 5 H 1.105350 2.114676 3.404342 2.156300 0.000000 6 H 2.156300 3.404342 2.114676 1.105350 2.365088 7 H 3.474699 4.105382 1.097732 2.130029 4.286278 8 H 2.130029 1.097732 4.105382 3.474699 2.464518 9 C 3.943514 3.713339 3.130062 3.691746 4.833802 10 H 4.778498 4.472299 3.526590 4.380752 5.748408 11 H 3.732349 3.885014 2.744234 3.207552 4.520244 12 C 3.691696 3.130032 3.713371 3.943497 4.497561 13 H 4.380654 3.526488 4.472390 4.778488 5.205550 14 H 3.207500 2.744304 3.884976 3.732264 3.806402 15 H 2.794299 2.807381 1.098414 2.143253 3.866733 16 H 2.143253 1.098414 2.807381 2.794299 3.115442 6 7 8 9 10 6 H 0.000000 7 H 2.464518 0.000000 8 H 4.286278 5.199944 0.000000 9 C 4.497641 3.619850 4.472158 0.000000 10 H 5.205705 3.818071 5.258157 1.098683 0.000000 11 H 3.806499 3.066243 4.740121 1.099271 1.849918 12 C 4.833771 4.472201 3.619798 1.326411 2.131081 13 H 5.748381 5.258285 3.817897 2.131081 2.513851 14 H 4.520113 4.740061 3.066338 2.131051 3.120730 15 H 3.115442 1.852011 3.868224 2.662007 2.882906 16 H 3.866733 3.868224 1.852011 3.166711 3.726418 11 12 13 14 15 11 H 0.000000 12 C 2.131051 0.000000 13 H 3.120730 1.098683 0.000000 14 H 2.512782 1.099270 1.849918 0.000000 15 H 2.679072 3.166777 3.726563 3.570879 0.000000 16 H 3.570843 2.662034 2.882904 2.679222 2.217948 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2476754 2.1927112 1.5938253 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3195515069 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.768744613442E-01 A.U. after 10 cycles Convg = 0.6956D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.93D-02 Max=2.61D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.62D-03 Max=3.25D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.55D-04 Max=2.82D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.72D-05 Max=2.56D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.78D-06 Max=2.42D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.95D-07 Max=2.95D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.88D-08 Max=3.39D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.09D-09 Max=3.45D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000701582 -0.000052103 -0.000263882 2 6 -0.000235200 0.000055552 0.000378782 3 6 -0.000235200 -0.000055635 0.000378679 4 6 -0.000701513 0.000051868 -0.000263804 5 1 -0.000065452 0.000013119 -0.000099025 6 1 -0.000065448 -0.000013118 -0.000098973 7 1 -0.000019146 -0.000002994 0.000026030 8 1 -0.000019156 0.000002988 0.000026025 9 6 0.000887443 0.000242257 -0.000132204 10 1 -0.000010187 -0.000139904 0.000324314 11 1 0.000161742 -0.000138894 -0.000339883 12 6 0.000887498 -0.000241963 -0.000132252 13 1 -0.000010219 0.000139960 0.000324272 14 1 0.000161716 0.000138896 -0.000339934 15 1 -0.000017645 0.000011314 0.000105897 16 1 -0.000017651 -0.000011343 0.000105959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887498 RMS 0.000284520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 9.47736 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.545166 -0.724939 0.191224 2 6 0 -0.732230 -1.504873 -0.525844 3 6 0 -0.732745 1.504671 -0.525774 4 6 0 -1.545414 0.724425 0.191258 5 1 0 -2.302106 -1.182918 0.853865 6 1 0 -2.302510 1.182115 0.853920 7 1 0 -0.791782 2.599891 -0.480774 8 1 0 -0.790893 -2.600115 -0.480896 9 6 0 2.169787 0.663533 0.345707 10 1 0 2.821891 1.257355 -0.309508 11 1 0 1.511319 1.256554 0.996413 12 6 0 2.169961 -0.662854 0.345805 13 1 0 2.822221 -1.256601 -0.309321 14 1 0 1.511649 -1.255952 0.996598 15 1 0 0.044702 1.109075 -1.193339 16 1 0 0.045084 -1.108980 -1.193387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335422 0.000000 3 C 2.478967 3.009545 0.000000 4 C 1.449364 2.478967 1.335422 0.000000 5 H 1.105349 2.114655 3.404326 2.156290 0.000000 6 H 2.156290 3.404326 2.114655 1.105349 2.365032 7 H 3.474718 4.105444 1.097732 2.130014 4.286255 8 H 2.130014 1.097732 4.105444 3.474718 2.464508 9 C 3.968954 3.726028 3.145104 3.718908 4.864713 10 H 4.821971 4.506493 3.569786 4.428107 5.793420 11 H 3.730516 3.869917 2.722947 3.205473 4.529189 12 C 3.718860 3.145072 3.726059 3.968935 4.530781 13 H 4.428011 3.569684 4.506580 4.821959 5.255204 14 H 3.205421 2.723010 3.869879 3.730429 3.817124 15 H 2.794334 2.807472 1.098437 2.143253 3.866754 16 H 2.143253 1.098437 2.807472 2.794334 3.115447 6 7 8 9 10 6 H 0.000000 7 H 2.464508 0.000000 8 H 4.286255 5.200006 0.000000 9 C 4.530855 3.633654 4.483336 0.000000 10 H 5.255351 3.858803 5.287878 1.098713 0.000000 11 H 3.817216 3.048099 4.728268 1.099396 1.850142 12 C 4.864678 4.483376 3.633603 1.326387 2.131115 13 H 5.793388 5.288001 3.858635 2.131115 2.513957 14 H 4.529055 4.728208 3.048190 2.131016 3.120795 15 H 3.115447 1.852022 3.868318 2.661419 2.918205 16 H 3.866754 3.868318 1.852022 3.166224 3.753856 11 12 13 14 15 11 H 0.000000 12 C 2.131016 0.000000 13 H 3.120794 1.098713 0.000000 14 H 2.512506 1.099396 1.850142 0.000000 15 H 2.639645 3.166295 3.754001 3.541343 0.000000 16 H 3.541302 2.661437 2.918194 2.639782 2.218055 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2636006 2.1673470 1.5781670 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1884646646 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.767131639477E-01 A.U. after 10 cycles Convg = 0.7641D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.91D-02 Max=2.59D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.62D-03 Max=3.22D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.54D-04 Max=2.81D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.71D-05 Max=2.56D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.78D-06 Max=2.40D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.96D-07 Max=2.98D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.91D-08 Max=3.37D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-09 Max=3.43D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000667298 -0.000046971 -0.000245343 2 6 -0.000249298 0.000050690 0.000346868 3 6 -0.000249308 -0.000050770 0.000346745 4 6 -0.000667223 0.000046739 -0.000245254 5 1 -0.000061738 0.000011513 -0.000089598 6 1 -0.000061738 -0.000011509 -0.000089536 7 1 -0.000019776 -0.000002669 0.000024460 8 1 -0.000019785 0.000002663 0.000024456 9 6 0.000869229 0.000259006 -0.000118930 10 1 -0.000040061 -0.000150317 0.000337271 11 1 0.000187974 -0.000147885 -0.000348251 12 6 0.000869263 -0.000258717 -0.000118990 13 1 -0.000040091 0.000150356 0.000337216 14 1 0.000187951 0.000147902 -0.000348313 15 1 -0.000019047 0.000009211 0.000093565 16 1 -0.000019055 -0.000009242 0.000093634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869263 RMS 0.000278984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 9.72679 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.557125 -0.724950 0.187493 2 6 0 -0.736366 -1.504884 -0.520561 3 6 0 -0.736881 1.504681 -0.520494 4 6 0 -1.557371 0.724433 0.187528 5 1 0 -2.321147 -1.182904 0.841966 6 1 0 -2.321544 1.182096 0.842029 7 1 0 -0.796106 2.599902 -0.475801 8 1 0 -0.795219 -2.600128 -0.475922 9 6 0 2.185044 0.663524 0.343917 10 1 0 2.860466 1.257415 -0.287186 11 1 0 1.503505 1.256412 0.970728 12 6 0 2.185218 -0.662839 0.344013 13 1 0 2.860796 -1.256644 -0.287004 14 1 0 1.503834 -1.255816 0.970909 15 1 0 0.047271 1.109079 -1.180194 16 1 0 0.047659 -1.108984 -1.180235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335397 0.000000 3 C 2.478971 3.009565 0.000000 4 C 1.449383 2.478971 1.335397 0.000000 5 H 1.105345 2.114636 3.404307 2.156288 0.000000 6 H 2.156288 3.404307 2.114636 1.105345 2.365000 7 H 3.474731 4.105465 1.097732 2.130003 4.286244 8 H 2.130003 1.097732 4.105465 3.474730 2.464510 9 C 3.994516 3.739512 3.161075 3.746176 4.895213 10 H 4.865203 4.541141 3.613376 4.475121 5.837744 11 H 3.729170 3.855609 2.702723 3.203961 4.538150 12 C 3.746130 3.161041 3.739542 3.994494 4.563524 13 H 4.475028 3.613274 4.541224 4.865188 5.304013 14 H 3.203909 2.702779 3.855571 3.729082 3.827848 15 H 2.794337 2.807491 1.098454 2.143244 3.866746 16 H 2.143244 1.098454 2.807491 2.794337 3.115446 6 7 8 9 10 6 H 0.000000 7 H 2.464510 0.000000 8 H 4.286244 5.200031 0.000000 9 C 4.563592 3.648116 4.495056 0.000000 10 H 5.304153 3.899791 5.317922 1.098723 0.000000 11 H 3.827936 3.030779 4.716973 1.099502 1.850323 12 C 4.895172 4.495094 3.648066 1.326363 2.131138 13 H 5.837707 5.318038 3.899627 2.131138 2.514059 14 H 4.538011 4.716912 3.030865 2.130969 3.120830 15 H 3.115446 1.852029 3.868334 2.662988 2.955255 16 H 3.866746 3.868334 1.852029 3.167528 3.782759 11 12 13 14 15 11 H 0.000000 12 C 2.130969 0.000000 13 H 3.120830 1.098723 0.000000 14 H 2.512228 1.099502 1.850322 0.000000 15 H 2.601690 3.167604 3.782903 3.513054 0.000000 16 H 3.513009 2.662994 2.955234 2.601812 2.218063 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2789948 2.1418216 1.5625238 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.0540152981 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.765577457343E-01 A.U. after 10 cycles Convg = 0.7429D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.90D-02 Max=2.57D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.66D-03 Max=3.20D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.53D-04 Max=2.79D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.70D-05 Max=2.55D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.77D-06 Max=2.39D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.98D-07 Max=3.01D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.93D-08 Max=3.35D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.14D-09 Max=3.41D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000633484 -0.000040705 -0.000223780 2 6 -0.000267649 0.000044732 0.000306387 3 6 -0.000267667 -0.000044816 0.000306251 4 6 -0.000633408 0.000040480 -0.000223682 5 1 -0.000058392 0.000009718 -0.000078860 6 1 -0.000058392 -0.000009712 -0.000078795 7 1 -0.000020985 -0.000002328 0.000022088 8 1 -0.000020993 0.000002322 0.000022084 9 6 0.000856337 0.000265424 -0.000099968 10 1 -0.000064342 -0.000154771 0.000336731 11 1 0.000208936 -0.000150786 -0.000342667 12 6 0.000856354 -0.000265138 -0.000100036 13 1 -0.000064369 0.000154795 0.000336668 14 1 0.000208916 0.000150816 -0.000342732 15 1 -0.000020426 0.000007132 0.000080120 16 1 -0.000020435 -0.000007162 0.000080192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856354 RMS 0.000272105 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 9.97621 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.568936 -0.724961 0.183954 2 6 0 -0.741101 -1.504873 -0.515793 3 6 0 -0.741618 1.504667 -0.515728 4 6 0 -1.569180 0.724441 0.183990 5 1 0 -2.339287 -1.182903 0.830965 6 1 0 -2.339677 1.182090 0.831035 7 1 0 -0.800905 2.599893 -0.471233 8 1 0 -0.800021 -2.600121 -0.471355 9 6 0 2.200754 0.663514 0.342456 10 1 0 2.898444 1.257466 -0.263862 11 1 0 1.497260 1.256279 0.944791 12 6 0 2.200928 -0.662824 0.342550 13 1 0 2.898774 -1.256679 -0.263684 14 1 0 1.497588 -1.255689 0.944967 15 1 0 0.048424 1.109032 -1.168364 16 1 0 0.048819 -1.108938 -1.168396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335372 0.000000 3 C 2.478962 3.009540 0.000000 4 C 1.449402 2.478962 1.335372 0.000000 5 H 1.105339 2.114620 3.404286 2.156294 0.000000 6 H 2.156294 3.404286 2.114620 1.105339 2.364994 7 H 3.474737 4.105443 1.097731 2.129996 4.286244 8 H 2.129996 1.097731 4.105443 3.474737 2.464525 9 C 4.020391 3.754065 3.178297 3.773755 4.925430 10 H 4.907957 4.576055 3.657130 4.521543 5.881146 11 H 3.729041 3.842854 2.684658 3.203861 4.547709 12 C 3.773709 3.178259 3.754095 4.020368 4.595930 13 H 4.521452 3.657027 4.576135 4.907938 5.351726 14 H 3.203807 2.684705 3.842816 3.728949 3.839258 15 H 2.794306 2.807436 1.098466 2.143226 3.866710 16 H 2.143226 1.098466 2.807436 2.794306 3.115439 6 7 8 9 10 6 H 0.000000 7 H 2.464525 0.000000 8 H 4.286244 5.200014 0.000000 9 C 4.595992 3.663552 4.507577 0.000000 10 H 5.351859 3.940850 5.348147 1.098714 0.000000 11 H 3.839340 3.015292 4.706888 1.099583 1.850449 12 C 4.925385 4.507612 3.663503 1.326338 2.131145 13 H 5.881102 5.348256 3.940691 2.131145 2.514145 14 H 4.547565 4.706825 3.015373 2.130915 3.120835 15 H 3.115439 1.852031 3.868268 2.667131 2.993789 16 H 3.866710 3.868268 1.852031 3.170976 3.812928 11 12 13 14 15 11 H 0.000000 12 C 2.130915 0.000000 13 H 3.120835 1.098714 0.000000 14 H 2.511968 1.099583 1.850449 0.000000 15 H 2.566365 3.171057 3.813072 3.486853 0.000000 16 H 3.486803 2.667123 2.993756 2.566470 2.217970 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2935626 2.1158632 1.5467798 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9132786373 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.764089588029E-01 A.U. after 10 cycles Convg = 0.6508D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.89D-02 Max=2.55D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.68D-03 Max=3.18D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.52D-04 Max=2.78D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.69D-05 Max=2.55D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.77D-06 Max=2.40D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.00D-07 Max=3.03D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.95D-08 Max=3.33D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.15D-09 Max=3.40D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000600236 -0.000033799 -0.000200272 2 6 -0.000286960 0.000038221 0.000260745 3 6 -0.000286977 -0.000038311 0.000260606 4 6 -0.000600160 0.000033584 -0.000200171 5 1 -0.000055358 0.000007872 -0.000067567 6 1 -0.000055360 -0.000007866 -0.000067503 7 1 -0.000022506 -0.000001995 0.000019108 8 1 -0.000022514 0.000001988 0.000019105 9 6 0.000845465 0.000261148 -0.000077244 10 1 -0.000080494 -0.000152863 0.000323427 11 1 0.000221742 -0.000147586 -0.000324755 12 6 0.000845476 -0.000260864 -0.000077315 13 1 -0.000080517 0.000152874 0.000323362 14 1 0.000221726 0.000147625 -0.000324818 15 1 -0.000021658 0.000005249 0.000066612 16 1 -0.000021669 -0.000005277 0.000066681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845476 RMS 0.000263512 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 10.22561 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.580614 -0.724972 0.180635 2 6 0 -0.746503 -1.504838 -0.511623 3 6 0 -0.747020 1.504630 -0.511561 4 6 0 -1.580856 0.724449 0.180673 5 1 0 -2.356519 -1.182915 0.820964 6 1 0 -2.356902 1.182098 0.821042 7 1 0 -0.806281 2.599861 -0.467191 8 1 0 -0.805399 -2.600091 -0.467313 9 6 0 2.217000 0.663504 0.341382 10 1 0 2.935554 1.257505 -0.239963 11 1 0 1.492991 1.256163 0.919113 12 6 0 2.217173 -0.662808 0.341473 13 1 0 2.935882 -1.256701 -0.239790 14 1 0 1.493318 -1.255577 0.919284 15 1 0 0.048111 1.108935 -1.157962 16 1 0 0.048511 -1.108843 -1.157985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335348 0.000000 3 C 2.478939 3.009468 0.000000 4 C 1.449421 2.478939 1.335348 0.000000 5 H 1.105333 2.114610 3.404263 2.156307 0.000000 6 H 2.156307 3.404263 2.114610 1.105333 2.365013 7 H 3.474736 4.105375 1.097730 2.129992 4.286254 8 H 2.129992 1.097730 4.105375 3.474736 2.464553 9 C 4.046675 3.769837 3.196939 3.801743 4.955435 10 H 4.950039 4.611060 3.700836 4.567170 5.923449 11 H 3.730589 3.832162 2.669496 3.205706 4.558230 12 C 3.801700 3.196899 3.769867 4.046649 4.628075 13 H 4.567081 3.700733 4.611136 4.950017 5.398162 14 H 3.205651 2.669536 3.832124 3.730495 3.851777 15 H 2.794244 2.807307 1.098472 2.143200 3.866648 16 H 2.143200 1.098473 2.807308 2.794245 3.115428 6 7 8 9 10 6 H 0.000000 7 H 2.464553 0.000000 8 H 4.286254 5.199953 0.000000 9 C 4.628130 3.680149 4.521055 0.000000 10 H 5.398287 3.981819 5.378426 1.098690 0.000000 11 H 3.851853 3.002335 4.698454 1.099640 1.850526 12 C 4.955383 4.521087 3.680101 1.326312 2.131136 13 H 5.923400 5.378529 3.981664 2.131136 2.514206 14 H 4.558081 4.698391 3.002410 2.130859 3.120814 15 H 3.115428 1.852029 3.868120 2.674046 3.033500 16 H 3.866648 3.868120 1.852029 3.176737 3.844136 11 12 13 14 15 11 H 0.000000 12 C 2.130859 0.000000 13 H 3.120814 1.098690 0.000000 14 H 2.511740 1.099639 1.850526 0.000000 15 H 2.534481 3.176824 3.844281 3.463307 0.000000 16 H 3.463252 2.674026 3.033456 2.534570 2.217778 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3070814 2.0893640 1.5308904 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7645766473 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.762671703503E-01 A.U. after 10 cycles Convg = 0.5727D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.87D-02 Max=2.52D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.71D-03 Max=3.16D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.51D-04 Max=2.76D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.69D-05 Max=2.54D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.77D-06 Max=2.42D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.02D-07 Max=3.06D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.97D-08 Max=3.32D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.15D-09 Max=3.38D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000567562 -0.000026893 -0.000176275 2 6 -0.000303822 0.000031751 0.000214380 3 6 -0.000303832 -0.000031848 0.000214250 4 6 -0.000567487 0.000026690 -0.000176178 5 1 -0.000052540 0.000006124 -0.000056561 6 1 -0.000052541 -0.000006119 -0.000056501 7 1 -0.000024002 -0.000001685 0.000015864 8 1 -0.000024010 0.000001677 0.000015860 9 6 0.000832896 0.000248757 -0.000053548 10 1 -0.000088545 -0.000145945 0.000301412 11 1 0.000226199 -0.000139961 -0.000299214 12 6 0.000832913 -0.000248475 -0.000053614 13 1 -0.000088563 0.000145949 0.000301351 14 1 0.000226185 0.000140004 -0.000299270 15 1 -0.000022640 0.000003676 0.000053991 16 1 -0.000022649 -0.000003703 0.000054054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832913 RMS 0.000253481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 10.47499 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.592151 -0.724983 0.177558 2 6 0 -0.752562 -1.504780 -0.508081 3 6 0 -0.753080 1.504570 -0.508020 4 6 0 -1.592392 0.724456 0.177598 5 1 0 -2.372853 -1.182939 0.812008 6 1 0 -2.373229 1.182118 0.812093 7 1 0 -0.812258 2.599807 -0.463736 8 1 0 -0.811378 -2.600040 -0.463858 9 6 0 2.233769 0.663494 0.340709 10 1 0 2.971661 1.257531 -0.215787 11 1 0 1.490771 1.256066 0.893979 12 6 0 2.233942 -0.662793 0.340797 13 1 0 2.971989 -1.256712 -0.215619 14 1 0 1.491097 -1.255485 0.894145 15 1 0 0.046384 1.108793 -1.149006 16 1 0 0.046790 -1.108704 -1.149021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335325 0.000000 3 C 2.478903 3.009350 0.000000 4 C 1.449439 2.478904 1.335325 0.000000 5 H 1.105327 2.114606 3.404239 2.156329 0.000000 6 H 2.156329 3.404239 2.114606 1.105327 2.365058 7 H 3.474726 4.105261 1.097729 2.129991 4.286275 8 H 2.129991 1.097729 4.105261 3.474726 2.464592 9 C 4.073347 3.786823 3.216989 3.830121 4.985219 10 H 4.991339 4.646035 3.744346 4.611887 5.964570 11 H 3.733928 3.823687 2.657484 3.209626 4.569798 12 C 3.830079 3.216946 3.786852 4.073318 4.659952 13 H 4.611800 3.744243 4.646107 4.991314 5.443234 14 H 3.209572 2.657517 3.823650 3.733833 3.865505 15 H 2.794155 2.807110 1.098474 2.143170 3.866565 16 H 2.143170 1.098474 2.807111 2.794156 3.115416 6 7 8 9 10 6 H 0.000000 7 H 2.464592 0.000000 8 H 4.286275 5.199848 0.000000 9 C 4.660001 3.697934 4.535516 0.000000 10 H 5.443352 4.022589 5.408676 1.098660 0.000000 11 H 3.865575 2.992151 4.691819 1.099680 1.850573 12 C 4.985162 4.535545 3.697887 1.326287 2.131117 13 H 5.964515 5.408773 4.022440 2.131117 2.514243 14 H 4.569646 4.691755 2.992223 2.130805 3.120780 15 H 3.115416 1.852022 3.867897 2.683691 3.074129 16 H 3.866565 3.867898 1.852022 3.184785 3.876192 11 12 13 14 15 11 H 0.000000 12 C 2.130805 0.000000 13 H 3.120780 1.098660 0.000000 14 H 2.511550 1.099680 1.850572 0.000000 15 H 2.506338 3.184877 3.876337 3.442597 0.000000 16 H 3.442537 2.683660 3.074075 2.506411 2.217497 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3194421 2.0623904 1.5148860 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6077782224 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.761323458369E-01 A.U. after 10 cycles Convg = 0.5592D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.86D-02 Max=2.50D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.74D-03 Max=3.15D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.50D-04 Max=2.75D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.68D-05 Max=2.53D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.77D-06 Max=2.44D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.03D-07 Max=3.07D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.98D-08 Max=3.31D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.15D-09 Max=3.37D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000535345 -0.000020591 -0.000153163 2 6 -0.000315923 0.000025821 0.000171211 3 6 -0.000315925 -0.000025924 0.000171096 4 6 -0.000535270 0.000020403 -0.000153072 5 1 -0.000049788 0.000004589 -0.000046512 6 1 -0.000049787 -0.000004587 -0.000046457 7 1 -0.000025184 -0.000001407 0.000012729 8 1 -0.000025193 0.000001398 0.000012724 9 6 0.000815860 0.000232977 -0.000031596 10 1 -0.000091351 -0.000136750 0.000276533 11 1 0.000225046 -0.000130704 -0.000272006 12 6 0.000815891 -0.000232699 -0.000031652 13 1 -0.000091366 0.000136752 0.000276480 14 1 0.000225033 0.000130747 -0.000272052 15 1 -0.000023345 0.000002442 0.000042841 16 1 -0.000023351 -0.000002466 0.000042897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815891 RMS 0.000242739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 10.72438 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603524 -0.724993 0.174732 2 6 0 -0.759216 -1.504702 -0.505149 3 6 0 -0.759734 1.504489 -0.505091 4 6 0 -1.603762 0.724462 0.174774 5 1 0 -2.388314 -1.182975 0.804089 6 1 0 -2.388683 1.182150 0.804182 7 1 0 -0.818790 2.599734 -0.460867 8 1 0 -0.817914 -2.599970 -0.460990 9 6 0 2.250977 0.663485 0.340411 10 1 0 3.006776 1.257547 -0.191427 11 1 0 1.490395 1.255985 0.869397 12 6 0 2.251150 -0.662778 0.340498 13 1 0 3.007104 -1.256712 -0.191263 14 1 0 1.490723 -1.255408 0.869560 15 1 0 0.043367 1.108615 -1.141445 16 1 0 0.043779 -1.108528 -1.141451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335305 0.000000 3 C 2.478856 3.009192 0.000000 4 C 1.449455 2.478856 1.335305 0.000000 5 H 1.105320 2.114609 3.404216 2.156357 0.000000 6 H 2.156357 3.404216 2.114609 1.105320 2.365125 7 H 3.474709 4.105108 1.097728 2.129992 4.286305 8 H 2.129992 1.097728 4.105108 3.474709 2.464641 9 C 4.100304 3.804901 3.238294 3.858778 5.014721 10 H 5.031838 4.680934 3.787607 4.655679 6.004514 11 H 3.738873 3.817267 2.648406 3.215405 4.582267 12 C 3.858738 3.238250 3.804930 4.100274 4.691497 13 H 4.655595 3.787505 4.681003 5.031811 5.486957 14 H 3.215352 2.648433 3.817231 3.738777 3.880265 15 H 2.794046 2.806856 1.098469 2.143138 3.866466 16 H 2.143139 1.098470 2.806857 2.794046 3.115404 6 7 8 9 10 6 H 0.000000 7 H 2.464641 0.000000 8 H 4.286305 5.199704 0.000000 9 C 4.691539 3.716797 4.550876 0.000000 10 H 5.487066 4.063129 5.438874 1.098633 0.000000 11 H 3.880329 2.984561 4.686855 1.099712 1.850611 12 C 5.014660 4.550901 3.716752 1.326262 2.131094 13 H 6.004454 5.438964 4.062986 2.131094 2.514259 14 H 4.582112 4.686791 2.984629 2.130759 3.120745 15 H 3.115404 1.852009 3.867613 2.695845 3.115526 16 H 3.866467 3.867613 1.852010 3.194944 3.908991 11 12 13 14 15 11 H 0.000000 12 C 2.130758 0.000000 13 H 3.120745 1.098633 0.000000 14 H 2.511392 1.099712 1.850611 0.000000 15 H 2.481753 3.195042 3.909137 3.424556 0.000000 16 H 3.424490 2.695803 3.115463 2.481811 2.217143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3306454 2.0351270 1.4988454 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4439944641 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.760042031029E-01 A.U. after 10 cycles Convg = 0.5129D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.85D-02 Max=2.48D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.76D-03 Max=3.14D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.49D-04 Max=2.73D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.67D-05 Max=2.53D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.76D-06 Max=2.47D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.04D-07 Max=3.08D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.00D-08 Max=3.30D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.15D-09 Max=3.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000503432 -0.000015260 -0.000131749 2 6 -0.000322590 0.000020685 0.000133384 3 6 -0.000322585 -0.000020793 0.000133287 4 6 -0.000503358 0.000015087 -0.000131663 5 1 -0.000046980 0.000003321 -0.000037731 6 1 -0.000046977 -0.000003320 -0.000037681 7 1 -0.000025916 -0.000001164 0.000009949 8 1 -0.000025925 0.000001155 0.000009944 9 6 0.000793380 0.000218564 -0.000013090 10 1 -0.000093043 -0.000128153 0.000253867 11 1 0.000222332 -0.000122489 -0.000247918 12 6 0.000793432 -0.000218294 -0.000013131 13 1 -0.000093056 0.000128156 0.000253823 14 1 0.000222317 0.000122528 -0.000247954 15 1 -0.000023796 0.000001504 0.000033306 16 1 -0.000023801 -0.000001526 0.000033356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793432 RMS 0.000232034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 10.97379 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.614701 -0.725002 0.172162 2 6 0 -0.766378 -1.504609 -0.502786 3 6 0 -0.766896 1.504393 -0.502730 4 6 0 -1.614937 0.724469 0.172206 5 1 0 -2.402924 -1.183020 0.797178 6 1 0 -2.403286 1.182191 0.797279 7 1 0 -0.825799 2.599646 -0.458543 8 1 0 -0.824925 -2.599885 -0.458667 9 6 0 2.268510 0.663476 0.340445 10 1 0 3.041000 1.257557 -0.166784 11 1 0 1.491519 1.255915 0.845163 12 6 0 2.268684 -0.662763 0.340530 13 1 0 3.041330 -1.256706 -0.166623 14 1 0 1.491848 -1.255341 0.845323 15 1 0 0.039203 1.108411 -1.135201 16 1 0 0.039619 -1.108327 -1.135199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335288 0.000000 3 C 2.478801 3.009002 0.000000 4 C 1.449471 2.478801 1.335288 0.000000 5 H 1.105315 2.114618 3.404193 2.156392 0.000000 6 H 2.156392 3.404194 2.114618 1.105315 2.365211 7 H 3.474686 4.104924 1.097726 2.129994 4.286341 8 H 2.129994 1.097726 4.104924 3.474686 2.464698 9 C 4.127411 3.823896 3.260641 3.887569 5.043853 10 H 5.071585 4.715781 3.830648 4.698601 6.043339 11 H 3.745072 3.812553 2.641779 3.222635 4.595367 12 C 3.887531 3.260596 3.823924 4.127379 4.722618 13 H 4.698521 3.830548 4.715848 5.071556 5.529398 14 H 3.222584 2.641802 3.812519 3.744976 3.895741 15 H 2.793922 2.806561 1.098461 2.143106 3.866358 16 H 2.143106 1.098461 2.806561 2.793922 3.115394 6 7 8 9 10 6 H 0.000000 7 H 2.464698 0.000000 8 H 4.286341 5.199531 0.000000 9 C 4.722653 3.736561 4.566995 0.000000 10 H 5.529499 4.103470 5.469043 1.098615 0.000000 11 H 3.895798 2.979132 4.683276 1.099745 1.850657 12 C 5.043787 4.567018 3.736519 1.326239 2.131072 13 H 6.043275 5.469127 4.103333 2.131072 2.514263 14 H 4.595209 4.683213 2.979198 2.130719 3.120719 15 H 3.115393 1.851992 3.867282 2.710223 3.157668 16 H 3.866359 3.867283 1.851992 3.206987 3.942527 11 12 13 14 15 11 H 0.000000 12 C 2.130719 0.000000 13 H 3.120719 1.098615 0.000000 14 H 2.511256 1.099745 1.850656 0.000000 15 H 2.460248 3.207090 3.942675 3.408809 0.000000 16 H 3.408736 2.710172 3.157597 2.460294 2.216738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3407579 2.0077966 1.4828622 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2749351819 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.758823827106E-01 A.U. after 10 cycles Convg = 0.6371D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.83D-02 Max=2.46D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.78D-03 Max=3.14D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.49D-04 Max=2.72D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.67D-05 Max=2.52D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.76D-06 Max=2.49D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.04D-07 Max=3.09D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.01D-08 Max=3.29D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.15D-09 Max=3.35D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000471763 -0.000010944 -0.000112196 2 6 -0.000324437 0.000016349 0.000101152 3 6 -0.000324428 -0.000016459 0.000101068 4 6 -0.000471687 0.000010785 -0.000112110 5 1 -0.000044053 0.000002310 -0.000030173 6 1 -0.000044049 -0.000002310 -0.000030129 7 1 -0.000026197 -0.000000954 0.000007606 8 1 -0.000026207 0.000000944 0.000007600 9 6 0.000766022 0.000208565 0.000001563 10 1 -0.000096992 -0.000122048 0.000236094 11 1 0.000221412 -0.000116944 -0.000229261 12 6 0.000766097 -0.000208306 0.000001535 13 1 -0.000097007 0.000122054 0.000236061 14 1 0.000221395 0.000116977 -0.000229288 15 1 -0.000024052 0.000000792 0.000025217 16 1 -0.000024055 -0.000000812 0.000025261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766097 RMS 0.000221866 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 11.22320 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.625648 -0.725011 0.169855 2 6 0 -0.773965 -1.504505 -0.500950 3 6 0 -0.774483 1.504286 -0.500896 4 6 0 -1.625883 0.724474 0.169900 5 1 0 -2.416694 -1.183071 0.791254 6 1 0 -2.417050 1.182239 0.791362 7 1 0 -0.833199 2.599548 -0.456711 8 1 0 -0.832328 -2.599789 -0.456837 9 6 0 2.286257 0.663468 0.340763 10 1 0 3.074465 1.257564 -0.141642 11 1 0 1.493783 1.255851 0.820959 12 6 0 2.286431 -0.662749 0.340846 13 1 0 3.074796 -1.256698 -0.141484 14 1 0 1.494114 -1.255281 0.821117 15 1 0 0.034009 1.108192 -1.130211 16 1 0 0.034430 -1.108111 -1.130201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335273 0.000000 3 C 2.478740 3.008791 0.000000 4 C 1.449485 2.478740 1.335273 0.000000 5 H 1.105309 2.114632 3.404173 2.156430 0.000000 6 H 2.156430 3.404173 2.114632 1.105309 2.365310 7 H 3.474659 4.104719 1.097725 2.129998 4.286383 8 H 2.129998 1.097725 4.104719 3.474659 2.464759 9 C 4.154526 3.843637 3.283823 3.916344 5.072514 10 H 5.110646 4.750636 3.873544 4.740730 6.081104 11 H 3.752147 3.809159 2.637054 3.230876 4.608803 12 C 3.916310 3.283779 3.843666 4.154493 4.753209 13 H 4.740654 3.873447 4.750702 5.110616 5.570627 14 H 3.230827 2.637074 3.809128 3.752052 3.911589 15 H 2.793791 2.806239 1.098448 2.143074 3.866246 16 H 2.143075 1.098448 2.806239 2.793791 3.115384 6 7 8 9 10 6 H 0.000000 7 H 2.464759 0.000000 8 H 4.286383 5.199338 0.000000 9 C 4.753237 3.757044 4.583730 0.000000 10 H 5.570719 4.143673 5.499233 1.098607 0.000000 11 H 3.911638 2.975367 4.680761 1.099782 1.850718 12 C 5.072443 4.583751 3.757005 1.326217 2.131055 13 H 6.081035 5.499312 4.143545 2.131055 2.514263 14 H 4.608643 4.680698 2.975433 2.130687 3.120706 15 H 3.115383 1.851970 3.866924 2.726566 3.200618 16 H 3.866246 3.866924 1.851970 3.220706 3.976868 11 12 13 14 15 11 H 0.000000 12 C 2.130687 0.000000 13 H 3.120706 1.098607 0.000000 14 H 2.511132 1.099782 1.850718 0.000000 15 H 2.441272 3.220815 3.977019 3.394936 0.000000 16 H 3.394857 2.726507 3.200542 2.441306 2.216303 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3498560 1.9806035 1.4670223 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1023411426 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.757665357321E-01 A.U. after 10 cycles Convg = 0.5564D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.82D-02 Max=2.44D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.79D-03 Max=3.15D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.48D-04 Max=2.70D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.66D-05 Max=2.52D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.76D-06 Max=2.51D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.04D-07 Max=3.10D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.01D-08 Max=3.28D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.14D-09 Max=3.35D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000440364 -0.000007512 -0.000094211 2 6 -0.000322631 0.000012683 0.000073603 3 6 -0.000322616 -0.000012793 0.000073535 4 6 -0.000440291 0.000007367 -0.000094131 5 1 -0.000041009 0.000001509 -0.000023621 6 1 -0.000041003 -0.000001511 -0.000023582 7 1 -0.000026126 -0.000000773 0.000005637 8 1 -0.000026136 0.000000763 0.000005632 9 6 0.000735092 0.000204081 0.000012840 10 1 -0.000105024 -0.000119155 0.000223654 11 1 0.000224163 -0.000114603 -0.000216208 12 6 0.000735192 -0.000203834 0.000012830 13 1 -0.000105042 0.000119162 0.000223629 14 1 0.000224144 0.000114633 -0.000216227 15 1 -0.000024174 0.000000244 0.000018290 16 1 -0.000024175 -0.000000262 0.000018328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735192 RMS 0.000212517 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 11.47263 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.636331 -0.725019 0.167819 2 6 0 -0.781914 -1.504395 -0.499612 3 6 0 -0.782432 1.504173 -0.499559 4 6 0 -1.636564 0.724479 0.167866 5 1 0 -2.429613 -1.183127 0.786317 6 1 0 -2.429962 1.182292 0.786433 7 1 0 -0.840922 2.599445 -0.455331 8 1 0 -0.840055 -2.599689 -0.455458 9 6 0 2.304119 0.663460 0.341326 10 1 0 3.107274 1.257572 -0.115747 11 1 0 1.496890 1.255789 0.796455 12 6 0 2.304295 -0.662736 0.341409 13 1 0 3.107608 -1.256691 -0.115590 14 1 0 1.497224 -1.255222 0.796612 15 1 0 0.027866 1.107967 -1.126447 16 1 0 0.028291 -1.107888 -1.126430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335260 0.000000 3 C 2.478676 3.008568 0.000000 4 C 1.449499 2.478676 1.335260 0.000000 5 H 1.105305 2.114649 3.404154 2.156471 0.000000 6 H 2.156472 3.404154 2.114649 1.105305 2.365418 7 H 3.474630 4.104503 1.097724 2.130004 4.286429 8 H 2.130003 1.097724 4.104503 3.474630 2.464822 9 C 4.181522 3.863984 3.307670 3.944971 5.100600 10 H 5.149065 4.785562 3.916368 4.782115 6.117831 11 H 3.759769 3.806751 2.633753 3.239745 4.622320 12 C 3.944940 3.307627 3.864014 4.181489 4.783162 13 H 4.782045 3.916275 4.785626 5.149034 5.610674 14 H 3.239701 2.633772 3.806724 3.759676 3.927512 15 H 2.793656 2.805905 1.098430 2.143043 3.866132 16 H 2.143043 1.098431 2.805905 2.793656 3.115374 6 7 8 9 10 6 H 0.000000 7 H 2.464822 0.000000 8 H 4.286429 5.199134 0.000000 9 C 4.783182 3.778092 4.600960 0.000000 10 H 5.610756 4.183801 5.529491 1.098610 0.000000 11 H 3.927553 2.972835 4.679028 1.099824 1.850798 12 C 5.100526 4.600979 3.778058 1.326196 2.131044 13 H 6.117758 5.529566 4.183682 2.131044 2.514264 14 H 4.622160 4.678968 2.972901 2.130659 3.120704 15 H 3.115373 1.851944 3.866552 2.744681 3.244480 16 H 3.866132 3.866552 1.851944 3.235950 4.012109 11 12 13 14 15 11 H 0.000000 12 C 2.130658 0.000000 13 H 3.120704 1.098610 0.000000 14 H 2.511011 1.099824 1.850797 0.000000 15 H 2.424342 3.236065 4.012263 3.382577 0.000000 16 H 3.382490 2.744614 3.244400 2.424367 2.215855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3579924 1.9537116 1.4513973 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9276930994 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.756563397134E-01 A.U. after 10 cycles Convg = 0.4629D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.81D-02 Max=2.43D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.81D-03 Max=3.16D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.47D-04 Max=2.69D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.65D-05 Max=2.51D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.52D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.04D-07 Max=3.10D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.01D-08 Max=3.34D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.13D-09 Max=3.34D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000409314 -0.000004777 -0.000077429 2 6 -0.000318339 0.000009579 0.000049552 3 6 -0.000318325 -0.000009687 0.000049493 4 6 -0.000409242 0.000004646 -0.000077352 5 1 -0.000037839 0.000000879 -0.000017837 6 1 -0.000037830 -0.000000882 -0.000017801 7 1 -0.000025811 -0.000000618 0.000003949 8 1 -0.000025821 0.000000608 0.000003942 9 6 0.000701921 0.000204901 0.000021546 10 1 -0.000117638 -0.000119381 0.000215688 11 1 0.000231199 -0.000115300 -0.000207759 12 6 0.000702041 -0.000204669 0.000021548 13 1 -0.000117659 0.000119390 0.000215670 14 1 0.000231175 0.000115325 -0.000207772 15 1 -0.000024260 -0.000000172 0.000012265 16 1 -0.000024258 0.000000157 0.000012298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702041 RMS 0.000204152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 11.72206 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.646711 -0.725027 0.166071 2 6 0 -0.790178 -1.504283 -0.498762 3 6 0 -0.790696 1.504058 -0.498710 4 6 0 -1.646941 0.724484 0.166120 5 1 0 -2.441648 -1.183185 0.782394 6 1 0 -2.441990 1.182347 0.782519 7 1 0 -0.848919 2.599339 -0.454381 8 1 0 -0.848055 -2.599586 -0.454510 9 6 0 2.322016 0.663454 0.342109 10 1 0 3.139480 1.257584 -0.088850 11 1 0 1.500625 1.255724 0.771356 12 6 0 2.322194 -0.662723 0.342192 13 1 0 3.139818 -1.256688 -0.088694 14 1 0 1.500963 -1.255161 0.771513 15 1 0 0.020820 1.107742 -1.123915 16 1 0 0.021250 -1.107667 -1.123890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335250 0.000000 3 C 2.478612 3.008342 0.000000 4 C 1.449511 2.478612 1.335250 0.000000 5 H 1.105300 2.114668 3.404137 2.156514 0.000000 6 H 2.156514 3.404137 2.114668 1.105300 2.365532 7 H 3.474599 4.104283 1.097723 2.130010 4.286477 8 H 2.130010 1.097723 4.104283 3.474599 2.464886 9 C 4.208284 3.884829 3.332051 3.973326 5.128003 10 H 5.186845 4.820597 3.959169 4.822763 6.153488 11 H 3.767688 3.805079 2.631519 3.248954 4.635722 12 C 3.973299 3.332009 3.884860 4.208251 4.812364 13 H 4.822699 3.959081 4.820660 5.186814 5.649509 14 H 3.248915 2.631537 3.805056 3.767598 3.943283 15 H 2.793522 2.805568 1.098410 2.143013 3.866020 16 H 2.143013 1.098410 2.805568 2.793522 3.115363 6 7 8 9 10 6 H 0.000000 7 H 2.464886 0.000000 8 H 4.286477 5.198925 0.000000 9 C 4.812376 3.799589 4.618590 0.000000 10 H 5.649580 4.223890 5.559848 1.098620 0.000000 11 H 3.943314 2.971210 4.677869 1.099872 1.850893 12 C 5.127925 4.618607 3.799559 1.326177 2.131041 13 H 6.153412 5.559918 4.223781 2.131041 2.514272 14 H 4.635563 4.677812 2.971278 2.130633 3.120713 15 H 3.115363 1.851913 3.866177 2.764439 3.289355 16 H 3.866020 3.866178 1.851914 3.252622 4.048343 11 12 13 14 15 11 H 0.000000 12 C 2.130633 0.000000 13 H 3.120713 1.098620 0.000000 14 H 2.510885 1.099872 1.850893 0.000000 15 H 2.409103 3.252744 4.048501 3.371466 0.000000 16 H 3.371369 2.764365 3.289271 2.409120 2.215409 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3651833 1.9272463 1.4360453 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7521497873 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.755514910257E-01 A.U. after 10 cycles Convg = 0.5118D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.79D-02 Max=2.48D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.82D-03 Max=3.17D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.46D-04 Max=2.68D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.65D-05 Max=2.51D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.03D-07 Max=3.09D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.01D-08 Max=3.38D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-09 Max=3.33D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378649 -0.000002621 -0.000061545 2 6 -0.000312495 0.000006993 0.000027991 3 6 -0.000312481 -0.000007097 0.000027941 4 6 -0.000378576 0.000002503 -0.000061468 5 1 -0.000034527 0.000000396 -0.000012664 6 1 -0.000034515 -0.000000399 -0.000012630 7 1 -0.000025332 -0.000000489 0.000002450 8 1 -0.000025343 0.000000479 0.000002443 9 6 0.000667518 0.000210323 0.000028405 10 1 -0.000134670 -0.000122316 0.000210934 11 1 0.000242470 -0.000118609 -0.000202591 12 6 0.000667661 -0.000210108 0.000028422 13 1 -0.000134697 0.000122325 0.000210921 14 1 0.000242441 0.000118633 -0.000202600 15 1 -0.000024405 -0.000000469 0.000006981 16 1 -0.000024399 0.000000455 0.000007012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667661 RMS 0.000196895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 11.97149 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.656746 -0.725034 0.164631 2 6 0 -0.798726 -1.504172 -0.498403 3 6 0 -0.799243 1.503944 -0.498352 4 6 0 -1.656975 0.724488 0.164682 5 1 0 -2.452749 -1.183245 0.779531 6 1 0 -2.453085 1.182405 0.779664 7 1 0 -0.857155 2.599234 -0.453858 8 1 0 -0.856295 -2.599483 -0.453989 9 6 0 2.339877 0.663448 0.343095 10 1 0 3.171081 1.257602 -0.060741 11 1 0 1.504855 1.255654 0.745421 12 6 0 2.340057 -0.662711 0.343178 13 1 0 3.171422 -1.256690 -0.060584 14 1 0 1.505196 -1.255095 0.745578 15 1 0 0.012891 1.107522 -1.122645 16 1 0 0.013326 -1.107450 -1.122612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335241 0.000000 3 C 2.478548 3.008116 0.000000 4 C 1.449522 2.478548 1.335241 0.000000 5 H 1.105297 2.114688 3.404123 2.156558 0.000000 6 H 2.156558 3.404123 2.114688 1.105297 2.365650 7 H 3.474569 4.104063 1.097722 2.130017 4.286527 8 H 2.130017 1.097722 4.104063 3.474569 2.464949 9 C 4.234705 3.906087 3.356865 4.001297 5.154611 10 H 5.223940 4.855750 4.001957 4.862627 6.187993 11 H 3.775733 3.803974 2.630111 3.258306 4.648873 12 C 4.001274 3.356824 3.906120 4.234672 4.840697 13 H 4.862570 4.001876 4.855813 5.223909 5.687046 14 H 3.258273 2.630130 3.803958 3.775648 3.958744 15 H 2.793390 2.805236 1.098387 2.142983 3.865911 16 H 2.142984 1.098387 2.805236 2.793391 3.115353 6 7 8 9 10 6 H 0.000000 7 H 2.464949 0.000000 8 H 4.286527 5.198717 0.000000 9 C 4.840701 3.821441 4.636548 0.000000 10 H 5.687105 4.263942 5.590304 1.098637 0.000000 11 H 3.958765 2.970280 4.677146 1.099925 1.851002 12 C 5.154530 4.636563 3.821417 1.326159 2.131045 13 H 6.187914 5.590371 4.263844 2.131045 2.514292 14 H 4.648715 4.677093 2.970350 2.130608 3.120731 15 H 3.115353 1.851880 3.865808 2.785760 3.335315 16 H 3.865911 3.865808 1.851880 3.270660 4.085640 11 12 13 14 15 11 H 0.000000 12 C 2.130608 0.000000 13 H 3.120731 1.098637 0.000000 14 H 2.510750 1.099925 1.851002 0.000000 15 H 2.395322 3.270790 4.085804 3.361427 0.000000 16 H 3.361319 2.785679 3.335228 2.395330 2.214973 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3714122 1.9013048 1.4210157 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5766053454 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.754517012877E-01 A.U. after 10 cycles Convg = 0.7516D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.78D-02 Max=2.52D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.83D-03 Max=3.19D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.45D-04 Max=2.66D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.51D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.02D-07 Max=3.09D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.01D-08 Max=3.42D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.10D-09 Max=3.32D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000348385 -0.000001010 -0.000046439 2 6 -0.000305677 0.000004955 0.000008344 3 6 -0.000305667 -0.000005056 0.000008294 4 6 -0.000348305 0.000000906 -0.000046354 5 1 -0.000031027 0.000000055 -0.000008037 6 1 -0.000031011 -0.000000059 -0.000008003 7 1 -0.000024752 -0.000000391 0.000001070 8 1 -0.000024764 0.000000382 0.000001061 9 6 0.000632509 0.000219542 0.000033927 10 1 -0.000155709 -0.000127488 0.000208140 11 1 0.000257650 -0.000124072 -0.000199434 12 6 0.000632674 -0.000219342 0.000033958 13 1 -0.000155741 0.000127497 0.000208133 14 1 0.000257615 0.000124093 -0.000199438 15 1 -0.000024710 -0.000000643 0.000002374 16 1 -0.000024699 0.000000632 0.000002404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632674 RMS 0.000190846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 12.22092 # 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 -1.666395 -0.725041 0.163522 2 6 0 -0.807533 -1.504063 -0.498543 3 6 0 -0.808050 1.503831 -0.498494 4 6 0 -1.666621 0.724492 0.163576 5 1 0 -2.462861 -1.183305 0.777777 6 1 0 -2.463188 1.182463 0.777920 7 1 0 -0.865606 2.599130 -0.453771 8 1 0 -0.864750 -2.599382 -0.453905 9 6 0 2.357638 0.663442 0.344273 10 1 0 3.202019 1.257627 -0.031246 11 1 0 1.509508 1.255577 0.718459 12 6 0 2.357821 -0.662701 0.344357 13 1 0 3.202366 -1.256699 -0.031088 14 1 0 1.509855 -1.255023 0.718617 15 1 0 0.004090 1.107310 -1.122671 16 1 0 0.004532 -1.107241 -1.122629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335234 0.000000 3 C 2.478486 3.007894 0.000000 4 C 1.449533 2.478486 1.335234 0.000000 5 H 1.105294 2.114709 3.404111 2.156602 0.000000 6 H 2.156602 3.404111 2.114709 1.105294 2.365768 7 H 3.474539 4.103848 1.097721 2.130026 4.286578 8 H 2.130026 1.097721 4.103848 3.474539 2.465011 9 C 4.260681 3.927687 3.382025 4.028777 5.180310 10 H 5.260263 4.890992 4.044699 4.901617 6.221217 11 H 3.783802 3.803338 2.629388 3.267681 4.661693 12 C 4.028760 3.381987 3.927722 4.260648 4.868045 13 H 4.901568 4.044625 4.891056 5.260233 5.723150 14 H 3.267656 2.629408 3.803330 3.783722 3.973804 15 H 2.793264 2.804912 1.098361 2.142955 3.865808 16 H 2.142955 1.098361 2.804912 2.793264 3.115342 6 7 8 9 10 6 H 0.000000 7 H 2.465011 0.000000 8 H 4.286578 5.198512 0.000000 9 C 4.868038 3.843574 4.654771 0.000000 10 H 5.723196 4.303920 5.620833 1.098658 0.000000 11 H 3.973813 2.969920 4.676777 1.099983 1.851123 12 C 5.180225 4.654785 3.843556 1.326143 2.131057 13 H 6.221134 5.620896 4.303836 2.131057 2.514326 14 H 4.661536 4.676729 2.969993 2.130581 3.120756 15 H 3.115342 1.851843 3.865449 2.808581 3.382388 16 H 3.865808 3.865449 1.851844 3.290020 4.124032 11 12 13 14 15 11 H 0.000000 12 C 2.130581 0.000000 13 H 3.120756 1.098658 0.000000 14 H 2.510599 1.099983 1.851123 0.000000 15 H 2.382860 3.290160 4.124204 3.352355 0.000000 16 H 3.352233 2.808493 3.382299 2.382861 2.214551 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3766419 1.8759659 1.4063520 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4017743806 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.753567045630E-01 A.U. after 10 cycles Convg = 0.5599D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.77D-02 Max=2.56D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.84D-03 Max=3.22D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.45D-04 Max=2.65D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.50D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.54D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.01D-07 Max=3.08D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.00D-08 Max=3.45D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.09D-09 Max=3.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000318501 0.000000025 -0.000032149 2 6 -0.000298185 0.000003553 -0.000009605 3 6 -0.000298178 -0.000003649 -0.000009649 4 6 -0.000318419 -0.000000117 -0.000032059 5 1 -0.000027288 -0.000000133 -0.000003976 6 1 -0.000027268 0.000000129 -0.000003945 7 1 -0.000024099 -0.000000329 -0.000000223 8 1 -0.000024111 0.000000320 -0.000000232 9 6 0.000597186 0.000231834 0.000038389 10 1 -0.000180290 -0.000134472 0.000206209 11 1 0.000276320 -0.000131276 -0.000197179 12 6 0.000597378 -0.000231649 0.000038432 13 1 -0.000180331 0.000134482 0.000206206 14 1 0.000276276 0.000131294 -0.000197179 15 1 -0.000025252 -0.000000681 -0.000001533 16 1 -0.000025237 0.000000671 -0.000001507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597378 RMS 0.000186072 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 12.47034 # 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 -1.675617 -0.725047 0.162762 2 6 0 -0.816576 -1.503956 -0.499194 3 6 0 -0.817094 1.503722 -0.499146 4 6 0 -1.675841 0.724496 0.162819 5 1 0 -2.471929 -1.183366 0.777174 6 1 0 -2.472247 1.182521 0.777327 7 1 0 -0.874251 2.599029 -0.454133 8 1 0 -0.873399 -2.599284 -0.454270 9 6 0 2.375239 0.663438 0.345634 10 1 0 3.232195 1.257661 -0.000241 11 1 0 1.514567 1.255490 0.690332 12 6 0 2.375426 -0.662691 0.345718 13 1 0 3.232548 -1.256717 -0.000081 14 1 0 1.514920 -1.254941 0.690492 15 1 0 -0.005570 1.107106 -1.124017 16 1 0 -0.005122 -1.107041 -1.123966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335230 0.000000 3 C 2.478426 3.007678 0.000000 4 C 1.449542 2.478426 1.335230 0.000000 5 H 1.105292 2.114730 3.404102 2.156646 0.000000 6 H 2.156646 3.404102 2.114730 1.105292 2.365887 7 H 3.474511 4.103638 1.097720 2.130035 4.286630 8 H 2.130035 1.097720 4.103638 3.474511 2.465071 9 C 4.286114 3.949559 3.407451 4.055663 5.204993 10 H 5.295689 4.926259 4.087320 4.939602 6.253000 11 H 3.791850 3.803123 2.629281 3.277030 4.674153 12 C 4.055652 3.407416 3.949597 4.286082 4.894293 13 H 4.939563 4.087255 4.926326 5.295661 5.757652 14 H 3.277014 2.629304 3.803124 3.791776 3.988434 15 H 2.793142 2.804600 1.098334 2.142928 3.865710 16 H 2.142929 1.098335 2.804600 2.793142 3.115332 6 7 8 9 10 6 H 0.000000 7 H 2.465071 0.000000 8 H 4.286630 5.198313 0.000000 9 C 4.894275 3.865919 4.673206 0.000000 10 H 5.757683 4.343752 5.651377 1.098682 0.000000 11 H 3.988430 2.970075 4.676727 1.100045 1.851254 12 C 5.204903 4.673219 3.865907 1.326128 2.131077 13 H 6.252914 5.651436 4.343682 2.131077 2.514377 14 H 4.673998 4.676685 2.970153 2.130552 3.120787 15 H 3.115331 1.851806 3.865102 2.832837 3.430548 16 H 3.865710 3.865102 1.851806 3.310656 4.163507 11 12 13 14 15 11 H 0.000000 12 C 2.130552 0.000000 13 H 3.120787 1.098683 0.000000 14 H 2.510430 1.100045 1.851254 0.000000 15 H 2.371644 3.310807 4.163688 3.344189 0.000000 16 H 3.344052 2.832742 3.430456 2.371637 2.214148 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3808280 1.8512964 1.3920940 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2282583319 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.752662735171E-01 A.U. after 10 cycles Convg = 0.8480D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.78D-02 Max=2.59D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.85D-03 Max=3.25D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.44D-04 Max=2.64D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.50D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.54D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.00D-07 Max=3.07D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.98D-08 Max=3.47D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.08D-09 Max=3.30D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000288993 0.000000415 -0.000018864 2 6 -0.000290085 0.000002889 -0.000025762 3 6 -0.000290084 -0.000002983 -0.000025807 4 6 -0.000288906 -0.000000493 -0.000018768 5 1 -0.000023261 -0.000000157 -0.000000544 6 1 -0.000023234 0.000000151 -0.000000514 7 1 -0.000023376 -0.000000308 -0.000001432 8 1 -0.000023387 0.000000298 -0.000001442 9 6 0.000561617 0.000246552 0.000041913 10 1 -0.000207940 -0.000142900 0.000204165 11 1 0.000298001 -0.000139847 -0.000194870 12 6 0.000561832 -0.000246383 0.000041970 13 1 -0.000207988 0.000142907 0.000204167 14 1 0.000297948 0.000139864 -0.000194868 15 1 -0.000026083 -0.000000570 -0.000004683 16 1 -0.000026061 0.000000563 -0.000004660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561832 RMS 0.000182594 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 12.71976 # 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 -1.684377 -0.725052 0.162365 2 6 0 -0.825833 -1.503853 -0.500357 3 6 0 -0.826350 1.503616 -0.500311 4 6 0 -1.684597 0.724499 0.162425 5 1 0 -2.479909 -1.183426 0.777743 6 1 0 -2.480217 1.182580 0.777908 7 1 0 -0.883070 2.598930 -0.454953 8 1 0 -0.882223 -2.599189 -0.455094 9 6 0 2.392624 0.663434 0.347168 10 1 0 3.261472 1.257705 0.032356 11 1 0 1.520056 1.255391 0.660942 12 6 0 2.392814 -0.662681 0.347254 13 1 0 3.261832 -1.256744 0.032519 14 1 0 1.520416 -1.254849 0.661105 15 1 0 -0.016068 1.106911 -1.126687 16 1 0 -0.015613 -1.106850 -1.126625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335227 0.000000 3 C 2.478369 3.007469 0.000000 4 C 1.449551 2.478369 1.335227 0.000000 5 H 1.105291 2.114753 3.404096 2.156690 0.000000 6 H 2.156690 3.404096 2.114753 1.105291 2.366005 7 H 3.474483 4.103434 1.097719 2.130046 4.286683 8 H 2.130046 1.097719 4.103434 3.474483 2.465131 9 C 4.310914 3.971636 3.433062 4.081861 5.228562 10 H 5.330070 4.961456 4.129708 4.976427 6.283165 11 H 3.799884 3.803319 2.629780 3.286361 4.686276 12 C 4.081857 3.433031 3.971678 4.310883 4.919341 13 H 4.976398 4.129652 4.961525 5.330044 5.790365 14 H 3.286355 2.629807 3.803331 3.799817 4.002662 15 H 2.793027 2.804300 1.098307 2.142904 3.865618 16 H 2.142904 1.098307 2.804300 2.793026 3.115322 6 7 8 9 10 6 H 0.000000 7 H 2.465131 0.000000 8 H 4.286683 5.198119 0.000000 9 C 4.919311 3.888408 4.691796 0.000000 10 H 5.790378 4.383330 5.681851 1.098709 0.000000 11 H 4.002644 2.970747 4.676993 1.100110 1.851393 12 C 5.228468 4.691808 3.888404 1.326115 2.131105 13 H 6.283075 5.681907 4.383276 2.131105 2.514449 14 H 4.686124 4.676959 2.970829 2.130518 3.120821 15 H 3.115322 1.851767 3.864769 2.858447 3.479711 16 H 3.865618 3.864768 1.851767 3.332503 4.204003 11 12 13 14 15 11 H 0.000000 12 C 2.130518 0.000000 13 H 3.120821 1.098709 0.000000 14 H 2.510239 1.100110 1.851392 0.000000 15 H 2.361639 3.332667 4.204195 3.336899 0.000000 16 H 3.336743 2.858343 3.479616 2.361625 2.213761 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3839296 1.8273536 1.3782768 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0565787774 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.751802412621E-01 A.U. after 10 cycles Convg = 0.4658D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.80D-02 Max=2.63D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.86D-03 Max=3.27D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.44D-04 Max=2.63D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.50D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.54D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.98D-07 Max=3.05D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.97D-08 Max=3.48D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.06D-09 Max=3.28D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.29 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 -0.000259842 0.000000107 -0.000006810 2 6 -0.000281298 0.000003037 -0.000039898 3 6 -0.000281296 -0.000003128 -0.000039933 4 6 -0.000259758 -0.000000170 -0.000006719 5 1 -0.000018921 -0.000000005 0.000002192 6 1 -0.000018891 -0.000000002 0.000002214 7 1 -0.000022569 -0.000000329 -0.000002539 8 1 -0.000022581 0.000000320 -0.000002546 9 6 0.000525700 0.000263114 0.000044504 10 1 -0.000238154 -0.000152439 0.000201147 11 1 0.000322164 -0.000149450 -0.000191659 12 6 0.000525939 -0.000262962 0.000044565 13 1 -0.000238216 0.000152446 0.000201149 14 1 0.000322101 0.000149466 -0.000191654 15 1 -0.000027202 -0.000000308 -0.000007014 16 1 -0.000027175 0.000000304 -0.000006999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525939 RMS 0.000180378 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 12.96917 # 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 -1.692644 -0.725057 0.162337 2 6 0 -0.835276 -1.503754 -0.502028 3 6 0 -0.835794 1.503514 -0.501982 4 6 0 -1.692862 0.724502 0.162400 5 1 0 -2.486771 -1.183485 0.779486 6 1 0 -2.487070 1.182638 0.779661 7 1 0 -0.892044 2.598835 -0.456235 8 1 0 -0.891201 -2.599096 -0.456380 9 6 0 2.409738 0.663430 0.348863 10 1 0 3.289688 1.257760 0.066583 11 1 0 1.526032 1.255280 0.630233 12 6 0 2.409932 -0.662673 0.348950 13 1 0 3.290056 -1.256782 0.066748 14 1 0 1.526400 -1.254744 0.630399 15 1 0 -0.027372 1.106725 -1.130655 16 1 0 -0.026910 -1.106667 -1.130584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335226 0.000000 3 C 2.478314 3.007267 0.000000 4 C 1.449559 2.478314 1.335226 0.000000 5 H 1.105290 2.114777 3.404093 2.156734 0.000000 6 H 2.156734 3.404093 2.114777 1.105290 2.366123 7 H 3.474457 4.103237 1.097719 2.130057 4.286736 8 H 2.130057 1.097719 4.103237 3.474457 2.465190 9 C 4.335000 3.993847 3.458779 4.107288 5.250936 10 H 5.363242 4.996459 4.171721 5.011920 6.311528 11 H 3.807957 3.803952 2.630922 3.295735 4.698131 12 C 4.107291 3.458750 3.993893 4.334970 4.943107 13 H 5.011902 4.171674 4.996531 5.363218 5.821091 14 H 3.295739 2.630953 3.803976 3.807898 4.016572 15 H 2.792917 2.804011 1.098279 2.142881 3.865533 16 H 2.142881 1.098279 2.804011 2.792916 3.115315 6 7 8 9 10 6 H 0.000000 7 H 2.465190 0.000000 8 H 4.286736 5.197931 0.000000 9 C 4.943064 3.910977 4.710487 0.000000 10 H 5.821087 4.422523 5.712150 1.098736 0.000000 11 H 4.016540 2.971977 4.677601 1.100177 1.851537 12 C 5.250839 4.710500 3.910980 1.326103 2.131142 13 H 6.311434 5.712203 4.422485 2.131142 2.514542 14 H 4.697984 4.677577 2.972064 2.130479 3.120857 15 H 3.115314 1.851727 3.864448 2.885305 3.529741 16 H 3.865532 3.864447 1.851728 3.355481 4.245414 11 12 13 14 15 11 H 0.000000 12 C 2.130479 0.000000 13 H 3.120857 1.098737 0.000000 14 H 2.510024 1.100177 1.851537 0.000000 15 H 2.352840 3.355659 4.245617 3.330474 0.000000 16 H 3.330299 2.885194 3.529646 2.352820 2.213392 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3859146 1.8041845 1.3649303 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8871806213 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.750985251673E-01 A.U. after 10 cycles Convg = 0.4515D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.81D-02 Max=2.66D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.87D-03 Max=3.27D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.43D-04 Max=2.61D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.50D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.54D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.97D-07 Max=3.03D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.95D-08 Max=3.48D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.05D-09 Max=3.27D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231108 -0.000000908 0.000003711 2 6 -0.000271551 0.000004015 -0.000051606 3 6 -0.000271554 -0.000004103 -0.000051643 4 6 -0.000231021 0.000000859 0.000003803 5 1 -0.000014321 0.000000319 0.000004134 6 1 -0.000014285 -0.000000327 0.000004154 7 1 -0.000021674 -0.000000391 -0.000003530 8 1 -0.000021687 0.000000382 -0.000003538 9 6 0.000489249 0.000280981 0.000046090 10 1 -0.000270401 -0.000162785 0.000196376 11 1 0.000348213 -0.000159766 -0.000186793 12 6 0.000489500 -0.000280843 0.000046164 13 1 -0.000270467 0.000162782 0.000196377 14 1 0.000348146 0.000159790 -0.000186791 15 1 -0.000028536 0.000000096 -0.000008461 16 1 -0.000028503 -0.000000099 -0.000008448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489500 RMS 0.000179326 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 13.21857 # 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 -1.700401 -0.725062 0.162673 2 6 0 -0.844878 -1.503657 -0.504185 3 6 0 -0.845396 1.503414 -0.504140 4 6 0 -1.700616 0.724504 0.162739 5 1 0 -2.492515 -1.183545 0.782364 6 1 0 -2.492803 1.182696 0.782552 7 1 0 -0.901151 2.598743 -0.457973 8 1 0 -0.900312 -2.599006 -0.458121 9 6 0 2.426535 0.663427 0.350703 10 1 0 3.316667 1.257825 0.102430 11 1 0 1.532582 1.255155 0.598185 12 6 0 2.426734 -0.662666 0.350792 13 1 0 3.317044 -1.256831 0.102600 14 1 0 1.532959 -1.254628 0.598356 15 1 0 -0.039428 1.106546 -1.135858 16 1 0 -0.038957 -1.106492 -1.135777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335226 0.000000 3 C 2.478261 3.007071 0.000000 4 C 1.449566 2.478261 1.335226 0.000000 5 H 1.105291 2.114802 3.404092 2.156778 0.000000 6 H 2.156778 3.404092 2.114802 1.105291 2.366240 7 H 3.474432 4.103046 1.097718 2.130069 4.286790 8 H 2.130069 1.097718 4.103046 3.474432 2.465248 9 C 4.358310 4.016122 3.484518 4.131881 5.272068 10 H 5.395039 5.031126 4.213194 5.045909 6.337917 11 H 3.816165 3.805073 2.632781 3.305265 4.709840 12 C 4.131892 3.484494 4.016173 4.358282 4.965540 13 H 5.045903 4.213158 5.031202 5.395017 5.849652 14 H 3.305281 2.632817 3.805111 3.816115 4.030305 15 H 2.792813 2.803733 1.098252 2.142862 3.865453 16 H 2.142862 1.098252 2.803733 2.792812 3.115309 6 7 8 9 10 6 H 0.000000 7 H 2.465247 0.000000 8 H 4.286790 5.197749 0.000000 9 C 4.965483 3.933561 4.729227 0.000000 10 H 5.849628 4.461177 5.742150 1.098764 0.000000 11 H 4.030257 2.973845 4.678602 1.100246 1.851685 12 C 5.271966 4.729240 3.933573 1.326093 2.131185 13 H 6.337819 5.742200 4.461159 2.131185 2.514656 14 H 4.709696 4.678589 2.973938 2.130434 3.120894 15 H 3.115309 1.851688 3.864138 2.913279 3.580449 16 H 3.865453 3.864138 1.851688 3.379481 4.287583 11 12 13 14 15 11 H 0.000000 12 C 2.130434 0.000000 13 H 3.120894 1.098764 0.000000 14 H 2.509783 1.100246 1.851685 0.000000 15 H 2.345252 3.379674 4.287800 3.324913 0.000000 16 H 3.324716 2.913161 3.580352 2.345226 2.213037 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3867721 1.7818226 1.3520756 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7204197318 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.750211496003E-01 A.U. after 10 cycles Convg = 0.7225D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.83D-02 Max=2.68D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.88D-03 Max=3.16D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.43D-04 Max=2.60D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.50D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.55D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.95D-07 Max=3.01D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.92D-08 Max=3.48D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.04D-09 Max=3.26D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202910 -0.000002582 0.000012409 2 6 -0.000260516 0.000005752 -0.000060521 3 6 -0.000260523 -0.000005839 -0.000060559 4 6 -0.000202815 0.000002548 0.000012504 5 1 -0.000009551 0.000000797 0.000005259 6 1 -0.000009505 -0.000000807 0.000005275 7 1 -0.000020657 -0.000000489 -0.000004356 8 1 -0.000020671 0.000000479 -0.000004365 9 6 0.000452021 0.000299581 0.000046592 10 1 -0.000304008 -0.000173612 0.000189134 11 1 0.000375436 -0.000170469 -0.000179586 12 6 0.000452299 -0.000299459 0.000046679 13 1 -0.000304087 0.000173607 0.000189137 14 1 0.000375356 0.000170493 -0.000179583 15 1 -0.000029956 0.000000619 -0.000009013 16 1 -0.000029911 -0.000000619 -0.000009005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452299 RMS 0.000179276 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 13.46798 # 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 -1.707643 -0.725066 0.163358 2 6 0 -0.854608 -1.503564 -0.506797 3 6 0 -0.855127 1.503318 -0.506754 4 6 0 -1.707854 0.724507 0.163428 5 1 0 -2.497163 -1.183603 0.786313 6 1 0 -2.497438 1.182754 0.786516 7 1 0 -0.910371 2.598653 -0.460147 8 1 0 -0.909537 -2.598919 -0.460301 9 6 0 2.442982 0.663425 0.352670 10 1 0 3.342229 1.257902 0.139848 11 1 0 1.539819 1.255017 0.564818 12 6 0 2.443186 -0.662659 0.352762 13 1 0 3.342616 -1.256890 0.140023 14 1 0 1.540205 -1.254500 0.564995 15 1 0 -0.052171 1.106373 -1.142204 16 1 0 -0.051691 -1.106323 -1.142110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335228 0.000000 3 C 2.478211 3.006881 0.000000 4 C 1.449573 2.478211 1.335228 0.000000 5 H 1.105292 2.114827 3.404093 2.156821 0.000000 6 H 2.156821 3.404093 2.114827 1.105292 2.366357 7 H 3.474408 4.102860 1.097717 2.130082 4.286844 8 H 2.130082 1.097717 4.102860 3.474408 2.465304 9 C 4.380804 4.038394 3.510207 4.155597 5.291937 10 H 5.425304 5.065302 4.253953 5.078229 6.362183 11 H 3.824645 3.806758 2.635466 3.315107 4.721562 12 C 4.155617 3.510187 4.038452 4.380778 4.986622 13 H 5.078238 4.253929 5.065383 5.425286 5.875890 14 H 3.315137 2.635508 3.806812 3.824607 4.044051 15 H 2.792714 2.803465 1.098225 2.142844 3.865379 16 H 2.142844 1.098226 2.803464 2.792713 3.115305 6 7 8 9 10 6 H 0.000000 7 H 2.465304 0.000000 8 H 4.286844 5.197572 0.000000 9 C 4.986550 3.956103 4.747968 0.000000 10 H 5.875844 4.499134 5.771721 1.098791 0.000000 11 H 4.043985 2.976464 4.680068 1.100315 1.851835 12 C 5.291829 4.747981 3.956125 1.326084 2.131236 13 H 6.362078 5.771768 4.499137 2.131236 2.514792 14 H 4.721423 4.680066 2.976564 2.130381 3.120930 15 H 3.115305 1.851649 3.863840 2.942217 3.631607 16 H 3.865378 3.863839 1.851650 3.404375 4.330320 11 12 13 14 15 11 H 0.000000 12 C 2.130381 0.000000 13 H 3.120930 1.098791 0.000000 14 H 2.509517 1.100315 1.851834 0.000000 15 H 2.338900 3.404586 4.330554 3.320227 0.000000 16 H 3.320005 2.942089 3.631508 2.338866 2.212696 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3865083 1.7602858 1.3397242 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5565329273 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.749482637105E-01 A.U. after 10 cycles Convg = 0.7041D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.84D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.88D-03 Max=2.93D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.43D-04 Max=2.59D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.55D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.93D-07 Max=2.99D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.90D-08 Max=3.47D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.02D-09 Max=3.25D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175418 -0.000004799 0.000019046 2 6 -0.000247782 0.000008103 -0.000066287 3 6 -0.000247789 -0.000008194 -0.000066323 4 6 -0.000175321 0.000004785 0.000019142 5 1 -0.000004759 0.000001394 0.000005562 6 1 -0.000004703 -0.000001408 0.000005570 7 1 -0.000019497 -0.000000611 -0.000004987 8 1 -0.000019512 0.000000602 -0.000004994 9 6 0.000413780 0.000318389 0.000045931 10 1 -0.000338268 -0.000184624 0.000178815 11 1 0.000403064 -0.000181247 -0.000169467 12 6 0.000414084 -0.000318280 0.000046029 13 1 -0.000338361 0.000184615 0.000178817 14 1 0.000402970 0.000181271 -0.000169465 15 1 -0.000031273 0.000001222 -0.000008694 16 1 -0.000031217 -0.000001217 -0.000008695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414084 RMS 0.000180026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 13.71737 # 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 -1.714378 -0.725070 0.164369 2 6 0 -0.864438 -1.503473 -0.509822 3 6 0 -0.864957 1.503224 -0.509780 4 6 0 -1.714585 0.724509 0.164443 5 1 0 -2.500762 -1.183661 0.791242 6 1 0 -2.501023 1.182811 0.791460 7 1 0 -0.919684 2.598565 -0.462731 8 1 0 -0.918856 -2.598834 -0.462890 9 6 0 2.459057 0.663424 0.354742 10 1 0 3.366202 1.257989 0.178746 11 1 0 1.547873 1.254866 0.530185 12 6 0 2.459267 -0.662654 0.354838 13 1 0 3.366600 -1.256958 0.178926 14 1 0 1.548270 -1.254359 0.530367 15 1 0 -0.065523 1.106207 -1.149566 16 1 0 -0.065032 -1.106161 -1.149460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335231 0.000000 3 C 2.478162 3.006697 0.000000 4 C 1.449579 2.478162 1.335231 0.000000 5 H 1.105294 2.114853 3.404096 2.156864 0.000000 6 H 2.156864 3.404095 2.114853 1.105294 2.366472 7 H 3.474384 4.102680 1.097716 2.130094 4.286897 8 H 2.130094 1.097716 4.102680 3.474384 2.465358 9 C 4.402467 4.060607 3.535779 4.178425 5.310561 10 H 5.453900 5.098835 4.293823 5.108738 6.384205 11 H 3.833569 3.809107 2.639121 3.325459 4.733498 12 C 4.178455 3.535764 4.060672 4.402444 5.006374 13 H 5.108762 4.293813 5.098921 5.453885 5.899681 14 H 3.325504 2.639169 3.809178 3.833543 4.058043 15 H 2.792619 2.803206 1.098200 2.142830 3.865310 16 H 2.142830 1.098200 2.803205 2.792619 3.115303 6 7 8 9 10 6 H 0.000000 7 H 2.465357 0.000000 8 H 4.286897 5.197399 0.000000 9 C 5.006284 3.978558 4.766670 0.000000 10 H 5.899610 4.536238 5.800733 1.098816 0.000000 11 H 4.057957 2.979974 4.682088 1.100382 1.851983 12 C 5.310447 4.766683 3.978591 1.326077 2.131293 13 H 6.384095 5.800776 4.536264 2.131293 2.514947 14 H 4.733365 4.682101 2.980081 2.130321 3.120963 15 H 3.115303 1.851612 3.863551 2.971953 3.682959 16 H 3.865309 3.863550 1.851612 3.430026 4.373408 11 12 13 14 15 11 H 0.000000 12 C 2.130321 0.000000 13 H 3.120963 1.098816 0.000000 14 H 2.509225 1.100382 1.851983 0.000000 15 H 2.333819 3.430257 4.373661 3.316441 0.000000 16 H 3.316190 2.971816 3.682858 2.333779 2.212368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3851488 1.7395731 1.3278757 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3956133330 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.748801512314E-01 A.U. after 10 cycles Convg = 0.7511D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.84D-02 Max=2.72D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.89D-03 Max=2.66D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.42D-04 Max=2.58D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.56D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.90D-07 Max=2.97D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.87D-08 Max=3.45D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.01D-09 Max=3.24D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148874 -0.000007403 0.000023423 2 6 -0.000232906 0.000010868 -0.000068612 3 6 -0.000232915 -0.000010958 -0.000068648 4 6 -0.000148770 0.000007404 0.000023522 5 1 -0.000000137 0.000002067 0.000005070 6 1 -0.000000072 -0.000002082 0.000005074 7 1 -0.000018170 -0.000000747 -0.000005385 8 1 -0.000018186 0.000000737 -0.000005393 9 6 0.000374305 0.000336876 0.000044031 10 1 -0.000372370 -0.000195518 0.000164934 11 1 0.000430249 -0.000191791 -0.000155978 12 6 0.000374629 -0.000336782 0.000044137 13 1 -0.000372473 0.000195501 0.000164934 14 1 0.000430146 0.000191822 -0.000155979 15 1 -0.000032259 0.000001857 -0.000007561 16 1 -0.000032195 -0.000001850 -0.000007569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430249 RMS 0.000181344 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714149 -0.725070 0.164433 2 6 0 -0.864214 -1.503474 -0.509744 3 6 0 -0.864733 1.503226 -0.509702 4 6 0 -1.714356 0.724509 0.164507 5 1 0 -2.500507 -1.183660 0.791318 6 1 0 -2.500769 1.182811 0.791535 7 1 0 -0.919421 2.598566 -0.462614 8 1 0 -0.918593 -2.598835 -0.462773 9 6 0 2.458618 0.663424 0.354600 10 1 0 3.365431 1.257978 0.180862 11 1 0 1.547785 1.254870 0.527855 12 6 0 2.458827 -0.662654 0.354695 13 1 0 3.365829 -1.256946 0.181042 14 1 0 1.548183 -1.254363 0.528037 15 1 0 -0.065357 1.106203 -1.149537 16 1 0 -0.064866 -1.106156 -1.149431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335222 0.000000 3 C 2.478158 3.006700 0.000000 4 C 1.449580 2.478158 1.335222 0.000000 5 H 1.105283 2.114828 3.404081 2.156858 0.000000 6 H 2.156858 3.404081 2.114828 1.105283 2.366471 7 H 3.474383 4.102683 1.097715 2.130092 4.286889 8 H 2.130092 1.097715 4.102683 3.474383 2.465343 9 C 4.401824 4.060018 3.535101 4.177747 5.309930 10 H 5.452970 5.098279 4.293170 5.107748 6.383063 11 H 3.833073 3.808256 2.637887 3.324886 4.733341 12 C 4.177777 3.535086 4.060082 4.401801 5.005705 13 H 5.107772 4.293160 5.098365 5.452955 5.898449 14 H 3.324931 2.637935 3.808328 3.833047 4.057857 15 H 2.792596 2.803199 1.098188 2.142802 3.865275 16 H 2.142802 1.098189 2.803197 2.792595 3.115263 6 7 8 9 10 6 H 0.000000 7 H 2.465343 0.000000 8 H 4.286889 5.197402 0.000000 9 C 5.005616 3.977909 4.766129 0.000000 10 H 5.898379 4.535548 5.800184 1.098176 0.000000 11 H 4.057772 2.978868 4.681389 1.099746 1.850473 12 C 5.309817 4.766142 3.977941 1.326078 2.130957 13 H 6.382953 5.800227 4.535574 2.130957 2.514924 14 H 4.733208 4.681402 2.978975 2.129995 3.120061 15 H 3.115263 1.851604 3.863543 2.971351 3.682839 16 H 3.865274 3.863541 1.851604 3.429503 4.373299 11 12 13 14 15 11 H 0.000000 12 C 2.129995 0.000000 13 H 3.120061 1.098176 0.000000 14 H 2.509233 1.099745 1.850473 0.000000 15 H 2.331946 3.429734 4.373551 3.315122 0.000000 16 H 3.314872 2.971214 3.682738 2.331907 2.212359 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3853675 1.7401845 1.3282111 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4046719295 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.748787917830E-01 A.U. after 8 cycles Convg = 0.7101D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153782 -0.000000098 0.000027893 2 6 -0.000234339 0.000002134 -0.000076082 3 6 -0.000234359 -0.000002198 -0.000076124 4 6 -0.000153675 0.000000065 0.000028008 5 1 -0.000006122 -0.000000111 0.000010753 6 1 -0.000006087 0.000000110 0.000010792 7 1 -0.000018628 -0.000000173 -0.000005494 8 1 -0.000018644 0.000000169 -0.000005512 9 6 0.000376939 0.000000819 0.000049735 10 1 0.000044567 -0.000000402 0.000081367 11 1 0.000018442 -0.000000827 -0.000072674 12 6 0.000377084 -0.000000724 0.000049815 13 1 0.000044590 0.000000439 0.000081380 14 1 0.000018465 0.000000805 -0.000072660 15 1 -0.000027241 -0.000000326 -0.000015615 16 1 -0.000027211 0.000000318 -0.000015580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377084 RMS 0.000101138 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000134 Magnitude of corrector gradient = 0.0007023028 Magnitude of analytic gradient = 0.0007007024 Magnitude of difference = 0.0000055951 Angle between gradients (degrees)= 0.4379 Pt 56 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24931 NET REACTION COORDINATE UP TO THIS POINT = 13.96668 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.720646 -0.725074 0.165608 2 6 0 -0.874025 -1.503385 -0.512873 3 6 0 -0.874545 1.503134 -0.512833 4 6 0 -1.720848 0.724512 0.165688 5 1 0 -2.503665 -1.183718 0.796660 6 1 0 -2.503907 1.182868 0.796899 7 1 0 -0.928693 2.598480 -0.465278 8 1 0 -0.927873 -2.598751 -0.465445 9 6 0 2.474448 0.663422 0.356622 10 1 0 3.389129 1.258072 0.220427 11 1 0 1.555622 1.254726 0.492464 12 6 0 2.474664 -0.662648 0.356722 13 1 0 3.389539 -1.257021 0.220615 14 1 0 1.556032 -1.254231 0.492654 15 1 0 -0.078909 1.106037 -1.157269 16 1 0 -0.078402 -1.105995 -1.157144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335242 0.000000 3 C 2.478120 3.006518 0.000000 4 C 1.449586 2.478120 1.335242 0.000000 5 H 1.105305 2.114897 3.404112 2.156912 0.000000 6 H 2.156912 3.404111 2.114897 1.105305 2.366586 7 H 3.474366 4.102505 1.097715 2.130113 4.286962 8 H 2.130114 1.097715 4.102505 3.474366 2.465430 9 C 4.423033 4.082076 3.560452 4.200083 5.327961 10 H 5.481394 5.132042 4.333202 5.138049 6.404639 11 H 3.841924 3.810651 2.641598 3.335141 4.745140 12 C 4.200125 3.560442 4.082148 4.423011 5.024820 13 H 5.138092 4.333206 5.132135 5.481382 5.921744 14 H 3.335204 2.641654 3.810743 3.841910 4.071674 15 H 2.792539 2.802952 1.098189 2.142835 3.865263 16 H 2.142834 1.098189 2.802951 2.792538 3.115331 6 7 8 9 10 6 H 0.000000 7 H 2.465430 0.000000 8 H 4.286962 5.197231 0.000000 9 C 5.024707 4.000167 4.784700 0.000000 10 H 5.921643 4.572797 5.829409 1.099454 0.000000 11 H 4.071563 2.982410 4.683441 1.101060 1.853581 12 C 5.327837 4.784713 4.000214 1.326069 2.131663 13 H 6.404519 5.829448 4.572851 2.131663 2.515092 14 H 4.745010 4.683468 2.982528 2.130583 3.121861 15 H 3.115332 1.851586 3.863266 3.001235 3.734763 16 H 3.865262 3.863264 1.851586 3.455339 4.417045 11 12 13 14 15 11 H 0.000000 12 C 2.130583 0.000000 13 H 3.121862 1.099455 0.000000 14 H 2.508957 1.101060 1.853581 0.000000 15 H 2.327106 3.455597 4.417323 3.311517 0.000000 16 H 3.311230 3.001082 3.734654 2.327054 2.212032 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3833423 1.7200500 1.3166882 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2397821837 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.748207628190E-01 A.U. after 10 cycles Convg = 0.8679D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.25D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.85D-02 Max=2.74D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.89D-03 Max=2.71D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.42D-04 Max=2.58D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.76D-06 Max=2.56D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.88D-07 Max=2.94D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.85D-08 Max=3.43D-07 LinEq1: Iter= 8 NonCon= 0 RMS=5.99D-09 Max=3.22D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119314 -0.000015930 0.000025424 2 6 -0.000227126 0.000020857 -0.000074210 3 6 -0.000227125 -0.000020987 -0.000074244 4 6 -0.000119177 0.000015994 0.000025536 5 1 0.000010198 0.000004514 0.000001047 6 1 0.000010322 -0.000004555 0.000001000 7 1 -0.000017008 -0.000001379 -0.000006090 8 1 -0.000017027 0.000001360 -0.000006084 9 6 0.000344063 0.000674272 0.000045504 10 1 -0.000810082 -0.000391767 0.000203369 11 1 0.000858652 -0.000383408 -0.000193286 12 6 0.000344631 -0.000674187 0.000045682 13 1 -0.000810333 0.000391690 0.000203349 14 1 0.000858397 0.000383492 -0.000193308 15 1 -0.000039601 0.000004268 -0.000001808 16 1 -0.000039471 -0.000004235 -0.000001880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000858652 RMS 0.000317716 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 14.21606 # 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 -1.726672 -0.725076 0.167137 2 6 0 -0.884459 -1.503297 -0.516908 3 6 0 -0.884980 1.503043 -0.516869 4 6 0 -1.726869 0.724513 0.167222 5 1 0 -2.505476 -1.183774 0.803333 6 1 0 -2.505700 1.182925 0.803591 7 1 0 -0.938759 2.598396 -0.469047 8 1 0 -0.937946 -2.598670 -0.469220 9 6 0 2.490468 0.663423 0.359223 10 1 0 3.408773 1.258192 0.258470 11 1 0 1.567777 1.254513 0.459615 12 6 0 2.490692 -0.662645 0.359327 13 1 0 3.409198 -1.257121 0.258667 14 1 0 1.568202 -1.254032 0.459814 15 1 0 -0.093708 1.105898 -1.166561 16 1 0 -0.093187 -1.105860 -1.166420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335240 0.000000 3 C 2.478069 3.006340 0.000000 4 C 1.449590 2.478069 1.335240 0.000000 5 H 1.105299 2.114906 3.404105 2.156949 0.000000 6 H 2.156949 3.404104 2.114906 1.105299 2.366699 7 H 3.474335 4.102332 1.097714 2.130115 4.286999 8 H 2.130115 1.097714 4.102332 3.474335 2.465456 9 C 4.443996 4.105169 3.586941 4.222147 5.344982 10 H 5.505860 5.163224 4.370059 5.164103 6.421715 11 H 3.854571 3.817404 2.651661 3.349789 4.759703 12 C 4.222203 3.586939 4.105251 4.443977 5.042858 13 H 5.164166 4.370082 5.163325 5.505853 5.940153 14 H 3.349873 2.651728 3.817521 3.854574 4.088740 15 H 2.792452 2.802719 1.098150 2.142812 3.865191 16 H 2.142812 1.098150 2.802718 2.792451 3.115307 6 7 8 9 10 6 H 0.000000 7 H 2.465456 0.000000 8 H 4.286999 5.197066 0.000000 9 C 5.042722 4.023648 4.804330 0.000000 10 H 5.940018 4.607218 5.856525 1.098720 0.000000 11 H 4.088601 2.991848 4.689179 1.100375 1.851956 12 C 5.344851 4.804344 4.023710 1.326068 2.131352 13 H 6.421587 5.856561 4.607302 2.131352 2.515313 14 H 4.759581 4.689225 2.991978 2.130100 3.120819 15 H 3.115307 1.851536 3.863010 3.033441 3.784347 16 H 3.865190 3.863008 1.851536 3.483277 4.459011 11 12 13 14 15 11 H 0.000000 12 C 2.130100 0.000000 13 H 3.120820 1.098720 0.000000 14 H 2.508545 1.100374 1.851955 0.000000 15 H 2.329607 3.483562 4.459314 3.313051 0.000000 16 H 3.312726 3.033278 3.784238 2.329550 2.211758 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3793164 1.7000417 1.3053433 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0780654667 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.747599893156E-01 A.U. after 10 cycles Convg = 0.8386D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.25D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.84D-02 Max=2.74D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.89D-03 Max=2.73D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.42D-04 Max=2.56D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.63D-05 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.57D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.87D-07 Max=2.93D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.82D-08 Max=3.40D-07 LinEq1: Iter= 8 NonCon= 0 RMS=5.98D-09 Max=3.22D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098625 -0.000014492 0.000022260 2 6 -0.000191635 0.000017983 -0.000055198 3 6 -0.000191638 -0.000018081 -0.000055224 4 6 -0.000098510 0.000014534 0.000022356 5 1 0.000008022 0.000003678 0.000000461 6 1 0.000008115 -0.000003702 0.000000446 7 1 -0.000014770 -0.000000997 -0.000005020 8 1 -0.000014791 0.000000988 -0.000005026 9 6 0.000282743 0.000299666 0.000032412 10 1 -0.000346649 -0.000173627 0.000118977 11 1 0.000392256 -0.000171602 -0.000111933 12 6 0.000283078 -0.000299603 0.000032518 13 1 -0.000346761 0.000173627 0.000118981 14 1 0.000392146 0.000171613 -0.000111930 15 1 -0.000031535 0.000002905 -0.000002027 16 1 -0.000031445 -0.000002890 -0.000002052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392256 RMS 0.000155862 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.726240 -0.725077 0.167277 2 6 0 -0.884007 -1.503300 -0.516704 3 6 0 -0.884527 1.503046 -0.516665 4 6 0 -1.726437 0.724514 0.167361 5 1 0 -2.505016 -1.183773 0.803474 6 1 0 -2.505241 1.182924 0.803731 7 1 0 -0.938221 2.598398 -0.468754 8 1 0 -0.937408 -2.598672 -0.468927 9 6 0 2.489611 0.663422 0.358880 10 1 0 3.407716 1.258179 0.262415 11 1 0 1.567164 1.254538 0.455120 12 6 0 2.489835 -0.662645 0.358983 13 1 0 3.408141 -1.257106 0.262612 14 1 0 1.567589 -1.254057 0.455318 15 1 0 -0.093366 1.105888 -1.166454 16 1 0 -0.092846 -1.105850 -1.166315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335222 0.000000 3 C 2.478062 3.006346 0.000000 4 C 1.449590 2.478061 1.335222 0.000000 5 H 1.105279 2.114861 3.404078 2.156938 0.000000 6 H 2.156938 3.404078 2.114861 1.105279 2.366697 7 H 3.474334 4.102337 1.097713 2.130110 4.286984 8 H 2.130110 1.097713 4.102337 3.474333 2.465428 9 C 4.442752 4.103977 3.585576 4.220838 5.343790 10 H 5.504531 5.162526 4.369242 5.162690 6.419990 11 H 3.853341 3.815541 2.648946 3.348364 4.759134 12 C 4.220893 3.585574 4.104059 4.442733 5.041595 13 H 5.162753 4.369265 5.162627 5.504524 5.938294 14 H 3.348447 2.649013 3.815658 3.853345 4.088063 15 H 2.792409 2.802704 1.098133 2.142763 3.865129 16 H 2.142762 1.098133 2.802703 2.792408 3.115237 6 7 8 9 10 6 H 0.000000 7 H 2.465428 0.000000 8 H 4.286983 5.197070 0.000000 9 C 5.041460 4.022331 4.803226 0.000000 10 H 5.938160 4.606296 5.855789 1.098161 0.000000 11 H 4.087926 2.989391 4.687640 1.099813 1.850616 12 C 5.343660 4.803240 4.022391 1.326067 2.131055 13 H 6.419863 5.855824 4.606381 2.131054 2.515285 14 H 4.759014 4.687687 2.989519 2.129825 3.120033 15 H 3.115237 1.851527 3.862993 3.032193 3.784500 16 H 3.865128 3.862992 1.851527 3.482187 4.459130 11 12 13 14 15 11 H 0.000000 12 C 2.129824 0.000000 13 H 3.120033 1.098161 0.000000 14 H 2.508595 1.099812 1.850615 0.000000 15 H 2.325717 3.482470 4.459431 3.310326 0.000000 16 H 3.310002 3.032030 3.784392 2.325662 2.211738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3796891 1.7011704 1.3059739 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0921373826 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.747584849671E-01 A.U. after 8 cycles Convg = 0.9530D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108529 -0.000000132 0.000032363 2 6 -0.000192517 0.000001641 -0.000072371 3 6 -0.000192542 -0.000001693 -0.000072422 4 6 -0.000108399 0.000000115 0.000032501 5 1 -0.000002216 -0.000000064 0.000010952 6 1 -0.000002174 0.000000065 0.000010997 7 1 -0.000015358 -0.000000136 -0.000005426 8 1 -0.000015378 0.000000133 -0.000005447 9 6 0.000293252 0.000005716 0.000041704 10 1 0.000023872 -0.000003320 0.000073062 11 1 0.000024896 -0.000003499 -0.000065610 12 6 0.000293420 -0.000005650 0.000041811 13 1 0.000023896 0.000003354 0.000073077 14 1 0.000024920 0.000003476 -0.000065594 15 1 -0.000023590 -0.000000227 -0.000014820 16 1 -0.000023553 0.000000221 -0.000014778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293420 RMS 0.000080357 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000676 Magnitude of corrector gradient = 0.0005625213 Magnitude of analytic gradient = 0.0005567272 Magnitude of difference = 0.0000222887 Angle between gradients (degrees)= 2.2037 Pt 58 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24906 NET REACTION COORDINATE UP TO THIS POINT = 14.46511 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.731683 -0.725080 0.168996 2 6 0 -0.893815 -1.503218 -0.520491 3 6 0 -0.894337 1.502962 -0.520455 4 6 0 -1.731872 0.724516 0.169089 5 1 0 -2.506189 -1.183828 0.810412 6 1 0 -2.506384 1.182979 0.810702 7 1 0 -0.947487 2.598318 -0.472080 8 1 0 -0.946686 -2.598595 -0.472264 9 6 0 2.504456 0.663420 0.361044 10 1 0 3.427589 1.258291 0.305348 11 1 0 1.576812 1.254380 0.416679 12 6 0 2.504689 -0.662640 0.361154 13 1 0 3.428031 -1.257196 0.305556 14 1 0 1.577254 -1.253916 0.416889 15 1 0 -0.107783 1.105737 -1.175803 16 1 0 -0.107239 -1.105703 -1.175636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335258 0.000000 3 C 2.478035 3.006180 0.000000 4 C 1.449595 2.478035 1.335258 0.000000 5 H 1.105316 2.114961 3.404132 2.156997 0.000000 6 H 2.156997 3.404131 2.114962 1.105317 2.366807 7 H 3.474322 4.102173 1.097712 2.130139 4.287070 8 H 2.130139 1.097712 4.102174 3.474322 2.465537 9 C 4.462028 4.125491 3.610217 4.241115 5.359181 10 H 5.529054 5.194465 4.406910 5.188787 6.436517 11 H 3.863385 3.819245 2.654541 3.359977 4.771874 12 C 4.241188 3.610222 4.125584 4.462011 5.057902 13 H 5.188877 4.406953 5.194577 5.529050 5.956108 14 H 3.360087 2.654622 3.819391 3.863406 4.102959 15 H 2.792387 2.802486 1.098151 2.142832 3.865166 16 H 2.142832 1.098151 2.802484 2.792386 3.115357 6 7 8 9 10 6 H 0.000000 7 H 2.465537 0.000000 8 H 4.287069 5.196913 0.000000 9 C 5.057732 4.043988 4.821361 0.000000 10 H 5.955929 4.641267 5.883411 1.099612 0.000000 11 H 4.102785 2.994687 4.690807 1.101296 1.854126 12 C 5.359035 4.821374 4.044069 1.326060 2.131861 13 H 6.436374 5.883439 4.641390 2.131862 2.515486 14 H 4.771755 4.690873 2.994833 2.130493 3.122076 15 H 3.115358 1.851521 3.862745 3.062897 3.836135 16 H 3.865165 3.862743 1.851521 3.508865 4.502975 11 12 13 14 15 11 H 0.000000 12 C 2.130494 0.000000 13 H 3.122078 1.099612 0.000000 14 H 2.508296 1.101295 1.854125 0.000000 15 H 2.322919 3.509189 4.503316 3.308169 0.000000 16 H 3.307791 3.062711 3.836015 2.322847 2.211441 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3755548 1.6828276 1.2955482 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9340259683 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.747139983544E-01 A.U. after 10 cycles Convg = 0.9482D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.25D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.84D-02 Max=2.75D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.90D-03 Max=2.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.42D-04 Max=2.56D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.58D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.84D-07 Max=2.97D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.79D-08 Max=3.37D-07 LinEq1: Iter= 8 NonCon= 0 RMS=5.97D-09 Max=3.20D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068772 -0.000027715 0.000019353 2 6 -0.000190329 0.000034021 -0.000059379 3 6 -0.000190323 -0.000034203 -0.000059410 4 6 -0.000068597 0.000027870 0.000019464 5 1 0.000021798 0.000007383 -0.000007028 6 1 0.000022005 -0.000007459 -0.000007138 7 1 -0.000013553 -0.000001658 -0.000005777 8 1 -0.000013582 0.000001635 -0.000005764 9 6 0.000260854 0.000768847 0.000037004 10 1 -0.000952738 -0.000447814 0.000123504 11 1 0.000985571 -0.000436727 -0.000115363 12 6 0.000261597 -0.000768787 0.000037233 13 1 -0.000953092 0.000447733 0.000123465 14 1 0.000985213 0.000436810 -0.000115406 15 1 -0.000043133 0.000006636 0.000007695 16 1 -0.000042921 -0.000006571 0.000007546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985571 RMS 0.000354090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 14.71446 # 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 -1.737276 -0.725081 0.170767 2 6 0 -0.904511 -1.503143 -0.524936 3 6 0 -0.905033 1.502884 -0.524902 4 6 0 -1.737456 0.724517 0.170869 5 1 0 -2.507058 -1.183877 0.817782 6 1 0 -2.507223 1.183030 0.818102 7 1 0 -0.957969 2.598247 -0.476422 8 1 0 -0.957181 -2.598526 -0.476617 9 6 0 2.520332 0.663423 0.363824 10 1 0 3.443700 1.258424 0.342942 11 1 0 1.592160 1.254133 0.384615 12 6 0 2.520577 -0.662639 0.363941 13 1 0 3.444166 -1.257301 0.343164 14 1 0 1.592625 -1.253689 0.384838 15 1 0 -0.123168 1.105634 -1.185740 16 1 0 -0.122602 -1.105605 -1.185548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335246 0.000000 3 C 2.477985 3.006026 0.000000 4 C 1.449597 2.477985 1.335246 0.000000 5 H 1.105299 2.114942 3.404110 2.157023 0.000000 6 H 2.157023 3.404110 2.114942 1.105299 2.366907 7 H 3.474288 4.102025 1.097713 2.130129 4.287085 8 H 2.130129 1.097713 4.102025 3.474288 2.465526 9 C 4.482459 4.148909 3.636983 4.262596 5.375243 10 H 5.550355 5.223638 4.441215 5.211434 6.449947 11 H 3.879196 3.829258 2.669282 3.378243 4.789061 12 C 4.262691 3.637001 4.149016 4.482447 5.074916 13 H 5.211556 4.441286 5.223762 5.550360 5.970570 14 H 3.378386 2.669382 3.829440 3.879243 4.123071 15 H 2.792307 2.802299 1.098101 2.142794 3.865086 16 H 2.142794 1.098101 2.802296 2.792305 3.115299 6 7 8 9 10 6 H 0.000000 7 H 2.465526 0.000000 8 H 4.287084 5.196773 0.000000 9 C 5.074709 4.067939 4.841461 0.000000 10 H 5.970339 4.673454 5.908933 1.098667 0.000000 11 H 4.122852 3.008518 4.699344 1.100397 1.852014 12 C 5.375085 4.841474 4.068046 1.326062 2.131450 13 H 6.449792 5.908956 4.673626 2.131450 2.515725 14 H 4.788953 4.699437 3.008688 2.129883 3.120728 15 H 3.115300 1.851463 3.862543 3.095931 3.883653 16 H 3.865085 3.862540 1.851464 3.537671 4.543503 11 12 13 14 15 11 H 0.000000 12 C 2.129883 0.000000 13 H 3.120729 1.098668 0.000000 14 H 2.507822 1.100396 1.852013 0.000000 15 H 2.330325 3.538035 4.543884 3.313166 0.000000 16 H 3.312730 3.095728 3.883530 2.330246 2.211240 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3699111 1.6635971 1.2846531 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.7722384152 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.746655447952E-01 A.U. after 10 cycles Convg = 0.9383D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.25D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.83D-02 Max=2.75D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.89D-03 Max=2.78D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.41D-04 Max=2.55D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.62D-05 Max=2.48D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.74D-06 Max=2.58D-05 LinEq1: Iter= 6 NonCon= 39 RMS=4.85D-07 Max=3.01D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.77D-08 Max=3.32D-07 LinEq1: Iter= 8 NonCon= 0 RMS=5.95D-09 Max=3.20D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057905 -0.000018556 0.000013371 2 6 -0.000139847 0.000021489 -0.000032086 3 6 -0.000139843 -0.000021612 -0.000032114 4 6 -0.000057756 0.000018654 0.000013482 5 1 0.000011932 0.000004467 -0.000004383 6 1 0.000012074 -0.000004512 -0.000004433 7 1 -0.000010488 -0.000001102 -0.000003474 8 1 -0.000010516 0.000001093 -0.000003479 9 6 0.000191524 0.000284926 0.000018238 10 1 -0.000346064 -0.000165504 0.000071498 11 1 0.000377418 -0.000163246 -0.000066425 12 6 0.000191899 -0.000284887 0.000018365 13 1 -0.000346195 0.000165519 0.000071499 14 1 0.000377289 0.000163237 -0.000066425 15 1 -0.000026830 0.000003187 0.000003215 16 1 -0.000026692 -0.000003154 0.000003151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377418 RMS 0.000139939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.736685 -0.725081 0.170961 2 6 0 -0.903872 -1.503145 -0.524638 3 6 0 -0.904394 1.502886 -0.524603 4 6 0 -1.736866 0.724517 0.171061 5 1 0 -2.506439 -1.183876 0.817968 6 1 0 -2.506608 1.183030 0.818283 7 1 0 -0.957208 2.598249 -0.475997 8 1 0 -0.956419 -2.598527 -0.476192 9 6 0 2.519141 0.663422 0.363335 10 1 0 3.442015 1.258406 0.348357 11 1 0 1.591511 1.254175 0.378394 12 6 0 2.519386 -0.662638 0.363452 13 1 0 3.442480 -1.257283 0.348579 14 1 0 1.591975 -1.253732 0.378617 15 1 0 -0.122669 1.105619 -1.185564 16 1 0 -0.122105 -1.105589 -1.185376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335222 0.000000 3 C 2.477974 3.006032 0.000000 4 C 1.449598 2.477974 1.335222 0.000000 5 H 1.105275 2.114886 3.404077 2.157011 0.000000 6 H 2.157011 3.404076 2.114886 1.105275 2.366906 7 H 3.474286 4.102029 1.097711 2.130123 4.287066 8 H 2.130123 1.097711 4.102029 3.474285 2.465492 9 C 4.480737 4.147231 3.635069 4.260786 5.373608 10 H 5.548389 5.222549 4.439944 5.209345 6.447432 11 H 3.877805 3.826907 2.665859 3.376628 4.788581 12 C 4.260880 3.635087 4.147338 4.480725 5.073184 13 H 5.209466 4.440015 5.222672 5.548393 5.967860 14 H 3.376770 2.665958 3.827090 3.877852 4.122488 15 H 2.792252 2.802276 1.098083 2.142733 3.865008 16 H 2.142733 1.098083 2.802274 2.792251 3.115215 6 7 8 9 10 6 H 0.000000 7 H 2.465491 0.000000 8 H 4.287065 5.196776 0.000000 9 C 5.072980 4.066084 4.839900 0.000000 10 H 5.967631 4.672034 5.907794 1.098147 0.000000 11 H 4.122274 3.005410 4.697401 1.099870 1.850753 12 C 5.373452 4.839914 4.066189 1.326060 2.131169 13 H 6.447278 5.907818 4.672204 2.131169 2.515689 14 H 4.788476 4.697495 3.005576 2.129636 3.120000 15 H 3.115215 1.851455 3.862518 3.094154 3.883713 16 H 3.865007 3.862516 1.851455 3.536112 4.543540 11 12 13 14 15 11 H 0.000000 12 C 2.129636 0.000000 13 H 3.120000 1.098147 0.000000 14 H 2.507907 1.099870 1.850752 0.000000 15 H 2.325176 3.536472 4.543917 3.309562 0.000000 16 H 3.309130 3.093954 3.883593 2.325100 2.211208 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3703073 1.6651073 1.2855175 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.7897911708 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.746638007584E-01 A.U. after 9 cycles Convg = 0.5442D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070433 -0.000000234 0.000027332 2 6 -0.000139467 0.000001144 -0.000055363 3 6 -0.000139477 -0.000001183 -0.000055400 4 6 -0.000070293 0.000000230 0.000027467 5 1 -0.000000297 -0.000000001 0.000008617 6 1 -0.000000249 0.000000002 0.000008666 7 1 -0.000011200 -0.000000098 -0.000004273 8 1 -0.000011225 0.000000095 -0.000004296 9 6 0.000205017 0.000011867 0.000029375 10 1 0.000002199 -0.000007021 0.000056923 11 1 0.000031573 -0.000006853 -0.000051549 12 6 0.000205211 -0.000011825 0.000029485 13 1 0.000002226 0.000007051 0.000056939 14 1 0.000031600 0.000006831 -0.000051532 15 1 -0.000017613 -0.000000111 -0.000011217 16 1 -0.000017573 0.000000106 -0.000011173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205211 RMS 0.000057355 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000001409 Magnitude of corrector gradient = 0.0004056338 Magnitude of analytic gradient = 0.0003973694 Magnitude of difference = 0.0000424517 Angle between gradients (degrees)= 5.9451 Pt 60 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24864 NET REACTION COORDINATE UP TO THIS POINT = 14.96310 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.741385 -0.725083 0.173016 2 6 0 -0.913609 -1.503073 -0.528740 3 6 0 -0.914131 1.502812 -0.528709 4 6 0 -1.741554 0.724519 0.173128 5 1 0 -2.506324 -1.183926 0.825755 6 1 0 -2.506453 1.183081 0.826114 7 1 0 -0.966467 2.598179 -0.479714 8 1 0 -0.965696 -2.598460 -0.479925 9 6 0 2.533220 0.663420 0.365493 10 1 0 3.457577 1.258530 0.393589 11 1 0 1.603892 1.254009 0.337676 12 6 0 2.533479 -0.662634 0.365618 13 1 0 3.458068 -1.257378 0.393826 14 1 0 1.604382 -1.253590 0.337915 15 1 0 -0.137447 1.105489 -1.195602 16 1 0 -0.136852 -1.105464 -1.195377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335269 0.000000 3 C 2.477959 3.005885 0.000000 4 C 1.449602 2.477959 1.335269 0.000000 5 H 1.105323 2.115007 3.404146 2.157071 0.000000 6 H 2.157071 3.404146 2.115008 1.105323 2.367007 7 H 3.474280 4.101886 1.097710 2.130156 4.287158 8 H 2.130156 1.097710 4.101886 3.474280 2.465612 9 C 4.498582 4.168211 3.659018 4.279537 5.387165 10 H 5.568894 5.252086 4.474611 5.231132 6.459139 11 H 3.890346 3.832752 2.674503 3.391083 4.803709 12 C 4.279656 3.659048 4.168332 4.498572 5.087543 13 H 5.231291 4.474713 5.252223 5.568904 5.980463 14 H 3.391263 2.674623 3.832975 3.890419 4.140139 15 H 2.792261 2.802094 1.098112 2.142830 3.865085 16 H 2.142829 1.098112 2.802091 2.792259 3.115370 6 7 8 9 10 6 H 0.000000 7 H 2.465612 0.000000 8 H 4.287158 5.196639 0.000000 9 C 5.087290 4.087234 4.857676 0.000000 10 H 5.980169 4.704199 5.933358 1.099718 0.000000 11 H 4.139871 3.013580 4.702422 1.101463 1.854534 12 C 5.386987 4.857685 4.087370 1.326054 2.132043 13 H 6.458964 5.933372 4.704427 2.132044 2.515908 14 H 4.803610 4.702542 3.013775 2.130359 3.122207 15 H 3.115372 1.851457 3.862308 3.124885 3.933592 16 H 3.865084 3.862305 1.851457 3.562942 4.586197 11 12 13 14 15 11 H 0.000000 12 C 2.130360 0.000000 13 H 3.122209 1.099719 0.000000 14 H 2.507599 1.101462 1.854533 0.000000 15 H 2.324921 3.563357 4.586627 3.309213 0.000000 16 H 3.308709 3.124656 3.933459 2.324827 2.210953 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3645002 1.6482067 1.2759587 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6362476860 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.746354371504E-01 A.U. after 11 cycles Convg = 0.3088D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.25D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.82D-02 Max=2.75D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.89D-03 Max=2.80D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.41D-04 Max=2.55D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.63D-05 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.74D-06 Max=2.59D-05 LinEq1: Iter= 6 NonCon= 39 RMS=4.89D-07 Max=3.05D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.75D-08 Max=3.28D-07 LinEq1: Iter= 8 NonCon= 0 RMS=5.94D-09 Max=3.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028197 -0.000036487 0.000004197 2 6 -0.000139763 0.000042713 -0.000030792 3 6 -0.000139747 -0.000042960 -0.000030833 4 6 -0.000027965 0.000036740 0.000004335 5 1 0.000028221 0.000009299 -0.000015761 6 1 0.000028532 -0.000009420 -0.000015949 7 1 -0.000009200 -0.000002359 -0.000004115 8 1 -0.000009248 0.000002330 -0.000004101 9 6 0.000173192 0.000836382 0.000024513 10 1 -0.001053987 -0.000488542 0.000012761 11 1 0.001070381 -0.000474235 -0.000007960 12 6 0.000174100 -0.000836344 0.000024814 13 1 -0.001054440 0.000488434 0.000012682 14 1 0.001069930 0.000474342 -0.000008044 15 1 -0.000041066 0.000008030 0.000017242 16 1 -0.000040744 -0.000007925 0.000017012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070381 RMS 0.000380701 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.741227 -0.725083 0.172914 2 6 0 -0.913351 -1.503078 -0.528628 3 6 0 -0.913874 1.502817 -0.528596 4 6 0 -1.741396 0.724518 0.173027 5 1 0 -2.506281 -1.183923 0.825437 6 1 0 -2.506408 1.183078 0.825796 7 1 0 -0.966244 2.598183 -0.479638 8 1 0 -0.965473 -2.598464 -0.479848 9 6 0 2.532811 0.663422 0.365471 10 1 0 3.455219 1.258506 0.395179 11 1 0 1.605432 1.254012 0.336095 12 6 0 2.533071 -0.662635 0.365596 13 1 0 3.455713 -1.257353 0.395417 14 1 0 1.605924 -1.253595 0.336334 15 1 0 -0.137035 1.105496 -1.195226 16 1 0 -0.136440 -1.105471 -1.195002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335221 0.000000 3 C 2.477936 3.005895 0.000000 4 C 1.449601 2.477935 1.335221 0.000000 5 H 1.105273 2.114894 3.404077 2.157043 0.000000 6 H 2.157043 3.404076 2.114894 1.105273 2.367001 7 H 3.474265 4.101895 1.097710 2.130129 4.287104 8 H 2.130129 1.097710 4.101896 3.474265 2.465519 9 C 4.498047 4.167634 3.658357 4.278974 5.386715 10 H 5.566604 5.250160 4.472362 5.228700 6.456785 11 H 3.891473 3.833218 2.675162 3.392375 4.805118 12 C 4.279095 3.658389 4.167757 4.498038 5.087069 13 H 5.228862 4.472467 5.250297 5.566615 5.977933 14 H 3.392558 2.675285 3.833444 3.891549 4.141776 15 H 2.792178 2.802085 1.098061 2.142716 3.864950 16 H 2.142716 1.098061 2.802082 2.792176 3.115201 6 7 8 9 10 6 H 0.000000 7 H 2.465519 0.000000 8 H 4.287103 5.196647 0.000000 9 C 5.086813 4.086673 4.857207 0.000000 10 H 5.977635 4.702060 5.931646 1.098110 0.000000 11 H 4.141504 3.014254 4.702859 1.099860 1.850737 12 C 5.386538 4.857218 4.086811 1.326057 2.131201 13 H 6.456610 5.931659 4.702293 2.131201 2.515859 14 H 4.805021 4.702983 3.014451 2.129536 3.119937 15 H 3.115201 1.851424 3.862304 3.123985 3.931551 16 H 3.864949 3.862301 1.851424 3.562156 4.584438 11 12 13 14 15 11 H 0.000000 12 C 2.129536 0.000000 13 H 3.119938 1.098110 0.000000 14 H 2.507607 1.099860 1.850735 0.000000 15 H 2.324477 3.562572 4.584870 3.308911 0.000000 16 H 3.308403 3.123757 3.931419 2.324384 2.210967 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3647707 1.6487730 1.2762726 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6490836569 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.746277842177E-01 A.U. after 9 cycles Convg = 0.2073D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054100 -0.000000082 0.000023958 2 6 -0.000116413 0.000000723 -0.000049720 3 6 -0.000116411 -0.000000758 -0.000049755 4 6 -0.000053935 0.000000084 0.000024116 5 1 0.000000358 -0.000000016 0.000007589 6 1 0.000000406 0.000000019 0.000007638 7 1 -0.000009502 -0.000000057 -0.000003983 8 1 -0.000009524 0.000000054 -0.000004001 9 6 0.000166438 -0.000002774 0.000026965 10 1 0.000012509 0.000001244 0.000043139 11 1 0.000015164 0.000000957 -0.000038418 12 6 0.000166642 0.000002807 0.000027082 13 1 0.000012547 -0.000001208 0.000043159 14 1 0.000015202 -0.000000988 -0.000038398 15 1 -0.000014708 -0.000000054 -0.000009705 16 1 -0.000014672 0.000000049 -0.000009665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166642 RMS 0.000046635 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000038 Magnitude of corrector gradient = 0.0003244770 Magnitude of analytic gradient = 0.0003230989 Magnitude of difference = 0.0000071535 Angle between gradients (degrees)= 1.2422 Pt 61 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.742087 -0.725082 0.172965 2 6 0 -0.914242 -1.503082 -0.528598 3 6 0 -0.914763 1.502820 -0.528568 4 6 0 -1.742253 0.724518 0.173080 5 1 0 -2.507254 -1.183920 0.825347 6 1 0 -2.507372 1.183077 0.825715 7 1 0 -0.967341 2.598187 -0.479823 8 1 0 -0.966576 -2.598469 -0.480038 9 6 0 2.534486 0.663422 0.365410 10 1 0 3.456596 1.258552 0.388416 11 1 0 1.607337 1.253968 0.342567 12 6 0 2.534749 -0.662635 0.365537 13 1 0 3.457095 -1.257395 0.388656 14 1 0 1.607836 -1.253554 0.342809 15 1 0 -0.137628 1.105526 -1.194850 16 1 0 -0.137027 -1.105502 -1.194618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335217 0.000000 3 C 2.477935 3.005902 0.000000 4 C 1.449600 2.477934 1.335217 0.000000 5 H 1.105267 2.114881 3.404069 2.157038 0.000000 6 H 2.157038 3.404068 2.114881 1.105267 2.366997 7 H 3.474260 4.101903 1.097711 2.130120 4.287090 8 H 2.130120 1.097711 4.101903 3.474260 2.465496 9 C 4.500451 4.169738 3.660752 4.281498 5.389189 10 H 5.568440 5.250881 4.473176 5.230640 6.459419 11 H 3.894105 3.836485 2.679887 3.395409 4.806896 12 C 4.281625 3.660787 4.169863 4.500442 5.089692 13 H 5.230810 4.473287 5.251022 5.568453 5.980766 14 H 3.395602 2.680017 3.836718 3.894185 4.143870 15 H 2.792191 2.802116 1.098050 2.142714 3.864956 16 H 2.142714 1.098050 2.802114 2.792190 3.115186 6 7 8 9 10 6 H 0.000000 7 H 2.465495 0.000000 8 H 4.287089 5.196656 0.000000 9 C 5.089426 4.089074 4.859233 0.000000 10 H 5.980455 4.703156 5.932560 1.097723 0.000000 11 H 4.143585 3.018645 4.705633 1.099487 1.849832 12 C 5.389008 4.859242 4.089220 1.326057 2.131029 13 H 6.459240 5.932571 4.703400 2.131029 2.515946 14 H 4.806798 4.705760 3.018852 2.129317 3.119402 15 H 3.115186 1.851411 3.862343 3.125710 3.930470 16 H 3.864955 3.862340 1.851412 3.563672 4.583543 11 12 13 14 15 11 H 0.000000 12 C 2.129317 0.000000 13 H 3.119402 1.097723 0.000000 14 H 2.507523 1.099486 1.849831 0.000000 15 H 2.330363 3.564099 4.583985 3.313050 0.000000 16 H 3.312529 3.125476 3.930336 2.330267 2.211029 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3647614 1.6468615 1.2751252 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6327019862 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.746286641402E-01 A.U. after 9 cycles Convg = 0.7909D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058587 0.000002895 0.000018876 2 6 -0.000096926 -0.000003301 -0.000033117 3 6 -0.000096922 0.000003261 -0.000033150 4 6 -0.000058425 -0.000002886 0.000019035 5 1 -0.000004225 -0.000001029 0.000008472 6 1 -0.000004168 0.000001027 0.000008518 7 1 -0.000008762 0.000000267 -0.000002542 8 1 -0.000008785 -0.000000265 -0.000002561 9 6 0.000144457 -0.000197910 0.000015538 10 1 0.000269906 0.000116849 0.000056104 11 1 -0.000236477 0.000110935 -0.000051952 12 6 0.000144554 0.000197941 0.000015609 13 1 0.000270013 -0.000116723 0.000056151 14 1 -0.000236378 -0.000111056 -0.000051906 15 1 -0.000009658 -0.000001430 -0.000011558 16 1 -0.000009618 0.000001426 -0.000011517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270013 RMS 0.000099074 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000006039 Magnitude of corrector gradient = 0.0002600980 Magnitude of analytic gradient = 0.0006864060 Magnitude of difference = 0.0006199143 Angle between gradients (degrees)= 64.3595 Pt 61 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.741249 -0.725083 0.172828 2 6 0 -0.913158 -1.503084 -0.528455 3 6 0 -0.913680 1.502822 -0.528423 4 6 0 -1.741418 0.724518 0.172940 5 1 0 -2.506495 -1.183920 0.825132 6 1 0 -2.506622 1.183076 0.825491 7 1 0 -0.966047 2.598188 -0.479451 8 1 0 -0.965277 -2.598469 -0.479662 9 6 0 2.532638 0.663420 0.365377 10 1 0 3.455488 1.258520 0.395629 11 1 0 1.604838 1.254038 0.335495 12 6 0 2.532899 -0.662634 0.365502 13 1 0 3.455983 -1.257365 0.395867 14 1 0 1.605333 -1.253622 0.335734 15 1 0 -0.136677 1.105502 -1.194872 16 1 0 -0.136082 -1.105477 -1.194648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335222 0.000000 3 C 2.477940 3.005906 0.000000 4 C 1.449601 2.477939 1.335222 0.000000 5 H 1.105276 2.114896 3.404080 2.157043 0.000000 6 H 2.157043 3.404079 2.114896 1.105276 2.366996 7 H 3.474267 4.101906 1.097710 2.130130 4.287104 8 H 2.130130 1.097710 4.101906 3.474267 2.465520 9 C 4.497902 4.167275 3.657948 4.278822 5.386734 10 H 5.566901 5.250281 4.472492 5.229013 6.457184 11 H 3.890974 3.832549 2.674170 3.391791 4.804836 12 C 4.278944 3.657981 4.167398 4.497894 5.087091 13 H 5.229176 4.472598 5.250419 5.566914 5.978361 14 H 3.391976 2.674294 3.832777 3.891051 4.141436 15 H 2.792184 2.802098 1.098067 2.142720 3.864958 16 H 2.142720 1.098067 2.802095 2.792182 3.115208 6 7 8 9 10 6 H 0.000000 7 H 2.465520 0.000000 8 H 4.287103 5.196658 0.000000 9 C 5.086835 4.086301 4.856894 0.000000 10 H 5.978062 4.702174 5.931750 1.098504 0.000000 11 H 4.141164 3.013358 4.702317 1.100243 1.851632 12 C 5.386557 4.856905 4.086440 1.326054 2.131410 13 H 6.457010 5.931763 4.702408 2.131410 2.515885 14 H 4.804740 4.702442 3.013556 2.129748 3.120500 15 H 3.115208 1.851430 3.862318 3.123309 3.931509 16 H 3.864957 3.862316 1.851431 3.561564 4.584412 11 12 13 14 15 11 H 0.000000 12 C 2.129748 0.000000 13 H 3.120501 1.098504 0.000000 14 H 2.507660 1.100242 1.851630 0.000000 15 H 2.323137 3.561981 4.584844 3.307993 0.000000 16 H 3.307484 3.123082 3.931379 2.323046 2.210979 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3650595 1.6489693 1.2763616 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6496977447 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.746283861392E-01 A.U. after 9 cycles Convg = 0.6689D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054307 -0.000001180 0.000025125 2 6 -0.000118466 0.000002580 -0.000053814 3 6 -0.000118467 -0.000002601 -0.000053867 4 6 -0.000054140 0.000001167 0.000025300 5 1 0.000002092 0.000000522 0.000006999 6 1 0.000002128 -0.000000512 0.000007067 7 1 -0.000009158 -0.000000275 -0.000004118 8 1 -0.000009184 0.000000268 -0.000004143 9 6 0.000176067 0.000205110 0.000029994 10 1 -0.000246813 -0.000121086 0.000033293 11 1 0.000267821 -0.000114866 -0.000029378 12 6 0.000176417 -0.000205078 0.000030167 13 1 -0.000246855 0.000121031 0.000033286 14 1 0.000267790 0.000114927 -0.000029383 15 1 -0.000017478 0.000000864 -0.000008293 16 1 -0.000017448 -0.000000872 -0.000008236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267821 RMS 0.000103592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000010595 Magnitude of corrector gradient = 0.0003579976 Magnitude of analytic gradient = 0.0007177059 Magnitude of difference = 0.0006408875 Angle between gradients (degrees)= 63.0959 Pt 61 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.741577 -0.725082 0.172992 2 6 0 -0.913867 -1.503081 -0.528745 3 6 0 -0.914389 1.502820 -0.528714 4 6 0 -1.741744 0.724518 0.173105 5 1 0 -2.506551 -1.183921 0.825610 6 1 0 -2.506673 1.183077 0.825975 7 1 0 -0.966858 2.598186 -0.479855 8 1 0 -0.966090 -2.598468 -0.480068 9 6 0 2.533655 0.663422 0.365521 10 1 0 3.455913 1.258536 0.391505 11 1 0 1.606382 1.253987 0.339763 12 6 0 2.533917 -0.662635 0.365647 13 1 0 3.456409 -1.257381 0.391745 14 1 0 1.606878 -1.253572 0.340003 15 1 0 -0.137530 1.105516 -1.195327 16 1 0 -0.136930 -1.105491 -1.195098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335223 0.000000 3 C 2.477938 3.005901 0.000000 4 C 1.449600 2.477938 1.335223 0.000000 5 H 1.105274 2.114897 3.404079 2.157043 0.000000 6 H 2.157042 3.404078 2.114896 1.105274 2.366998 7 H 3.474264 4.101902 1.097711 2.130127 4.287101 8 H 2.130127 1.097711 4.101902 3.474264 2.465514 9 C 4.499180 4.168795 3.659679 4.280163 5.387768 10 H 5.567440 5.250558 4.472808 5.229580 6.457942 11 H 3.892731 3.835021 2.677770 3.393827 4.805795 12 C 4.280287 3.659713 4.168919 4.499171 5.088185 13 H 5.229747 4.472916 5.250698 5.567452 5.979175 14 H 3.394016 2.677897 3.835251 3.892810 4.142580 15 H 2.792195 2.802108 1.098059 2.142725 3.864967 16 H 2.142725 1.098059 2.802105 2.792193 3.115208 6 7 8 9 10 6 H 0.000000 7 H 2.465513 0.000000 8 H 4.287100 5.196655 0.000000 9 C 5.087924 4.087978 4.858309 0.000000 10 H 5.978870 4.702641 5.932135 1.097905 0.000000 11 H 4.142300 3.016655 4.704375 1.099667 1.850260 12 C 5.387588 4.858318 4.088121 1.326057 2.131113 13 H 6.457766 5.932148 4.702879 2.131113 2.515917 14 H 4.805698 4.704501 3.016857 2.129421 3.119659 15 H 3.115208 1.851419 3.862331 3.125207 3.931193 16 H 3.864966 3.862328 1.851419 3.563231 4.584153 11 12 13 14 15 11 H 0.000000 12 C 2.129421 0.000000 13 H 3.119659 1.097905 0.000000 14 H 2.507560 1.099666 1.850259 0.000000 15 H 2.328040 3.563653 4.584590 3.311418 0.000000 16 H 3.310902 3.124976 3.931060 2.327946 2.211007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3645243 1.6478006 1.2757087 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6402837006 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.746281099718E-01 A.U. after 9 cycles Convg = 0.4692D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054177 -0.000001901 0.000019252 2 6 -0.000107264 0.000002552 -0.000038240 3 6 -0.000107260 -0.000002605 -0.000038272 4 6 -0.000054006 0.000001925 0.000019414 5 1 0.000000209 0.000000278 0.000005848 6 1 0.000000279 -0.000000285 0.000005879 7 1 -0.000009297 -0.000000085 -0.000003363 8 1 -0.000009319 0.000000083 -0.000003377 9 6 0.000152278 -0.000103884 0.000019808 10 1 0.000148601 0.000061911 0.000051004 11 1 -0.000116396 0.000057584 -0.000046244 12 6 0.000152430 0.000103917 0.000019900 13 1 0.000148671 -0.000061823 0.000051038 14 1 -0.000116333 -0.000057668 -0.000046211 15 1 -0.000014235 -0.000000099 -0.000008229 16 1 -0.000014181 0.000000101 -0.000008208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152430 RMS 0.000064097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000005707 Magnitude of corrector gradient = 0.0002886890 Magnitude of analytic gradient = 0.0004440803 Magnitude of difference = 0.0003260971 Angle between gradients (degrees)= 47.2003 Pt 61 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.741468 -0.725082 0.172854 2 6 0 -0.913403 -1.503085 -0.528452 3 6 0 -0.913925 1.502823 -0.528420 4 6 0 -1.741636 0.724518 0.172967 5 1 0 -2.506725 -1.183919 0.825138 6 1 0 -2.506848 1.183075 0.825501 7 1 0 -0.966348 2.598189 -0.479506 8 1 0 -0.965580 -2.598470 -0.479718 9 6 0 2.533087 0.663421 0.365352 10 1 0 3.455682 1.258522 0.393981 11 1 0 1.605529 1.254025 0.337050 12 6 0 2.533349 -0.662634 0.365478 13 1 0 3.456178 -1.257366 0.394220 14 1 0 1.606024 -1.253610 0.337290 15 1 0 -0.136866 1.105510 -1.194795 16 1 0 -0.136268 -1.105485 -1.194568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335218 0.000000 3 C 2.477938 3.005908 0.000000 4 C 1.449601 2.477937 1.335218 0.000000 5 H 1.105271 2.114887 3.404073 2.157040 0.000000 6 H 2.157040 3.404072 2.114887 1.105271 2.366994 7 H 3.474265 4.101907 1.097710 2.130125 4.287096 8 H 2.130125 1.097710 4.101908 3.474264 2.465509 9 C 4.498535 4.167844 3.658595 4.279486 5.387372 10 H 5.567221 5.250357 4.472580 5.229352 6.457686 11 H 3.891814 3.833505 2.675553 3.392759 4.805458 12 C 4.279610 3.658629 4.167968 4.498527 5.087766 13 H 5.229517 4.472688 5.250496 5.567233 5.978904 14 H 3.392946 2.675679 3.833734 3.891892 4.142168 15 H 2.792182 2.802104 1.098059 2.142712 3.864951 16 H 2.142712 1.098060 2.802101 2.792180 3.115193 6 7 8 9 10 6 H 0.000000 7 H 2.465508 0.000000 8 H 4.287096 5.196659 0.000000 9 C 5.087507 4.086950 4.857442 0.000000 10 H 5.978601 4.702344 5.931888 1.098247 0.000000 11 H 4.141891 3.014646 4.703130 1.099991 1.851034 12 C 5.387193 4.857452 4.087092 1.326055 2.131279 13 H 6.457510 5.931900 4.702581 2.131279 2.515888 14 H 4.805362 4.703255 3.014846 2.129610 3.120137 15 H 3.115193 1.851424 3.862327 3.123804 3.931160 16 H 3.864949 3.862324 1.851425 3.561999 4.584116 11 12 13 14 15 11 H 0.000000 12 C 2.129610 0.000000 13 H 3.120137 1.098247 0.000000 14 H 2.507635 1.099990 1.851033 0.000000 15 H 2.324768 3.562419 4.584551 3.309138 0.000000 16 H 3.308625 3.123574 3.931028 2.324675 2.210995 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3650482 1.6484669 1.2760613 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6460776822 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.746279821104E-01 A.U. after 9 cycles Convg = 0.3323D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056414 0.000001661 0.000025055 2 6 -0.000113373 -0.000001030 -0.000050407 3 6 -0.000113371 0.000001005 -0.000050452 4 6 -0.000056248 -0.000001670 0.000025226 5 1 -0.000000797 -0.000000369 0.000008501 6 1 -0.000000758 0.000000376 0.000008563 7 1 -0.000008782 0.000000001 -0.000003570 8 1 -0.000008806 -0.000000004 -0.000003593 9 6 0.000168865 0.000071518 0.000026779 10 1 -0.000076588 -0.000042385 0.000040720 11 1 0.000100456 -0.000039902 -0.000036813 12 6 0.000169143 -0.000071486 0.000026920 13 1 -0.000076587 0.000042395 0.000040729 14 1 0.000100462 0.000039899 -0.000036802 15 1 -0.000013615 -0.000000224 -0.000010455 16 1 -0.000013586 0.000000216 -0.000010402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169143 RMS 0.000056428 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001913 Magnitude of corrector gradient = 0.0003349544 Magnitude of analytic gradient = 0.0003909437 Magnitude of difference = 0.0002241616 Angle between gradients (degrees)= 34.9046 Pt 61 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24796 NET REACTION COORDINATE UP TO THIS POINT = 15.21106 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 6 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001207 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.230136 -0.693999 0.284965 2 6 0 -0.340456 -1.409661 -0.511878 3 6 0 -0.340973 1.409599 -0.511828 4 6 0 -1.230408 0.693590 0.284988 5 1 0 -1.822450 -1.225713 1.046702 6 1 0 -1.822969 1.225044 1.046714 7 1 0 -0.242059 2.495427 -0.371381 8 1 0 -0.241260 -2.495481 -0.371546 9 6 0 1.467076 0.698576 0.242033 10 1 0 2.038447 1.238318 -0.528867 11 1 0 1.338822 1.238512 1.192189 12 6 0 1.467233 -0.698133 0.242117 13 1 0 2.038896 -1.237827 -0.528602 14 1 0 1.339016 -1.237983 1.192325 15 1 0 -0.077110 1.051440 -1.519703 16 1 0 -0.076690 -1.051406 -1.519753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392358 0.000000 3 C 2.418804 2.819259 0.000000 4 C 1.387589 2.418817 1.392365 0.000000 5 H 1.101725 2.158544 3.401273 2.148126 0.000000 6 H 2.148124 3.401282 2.158570 1.101725 2.450757 7 H 3.402870 3.908853 1.099333 2.157377 4.284329 8 H 2.157365 1.099336 3.908871 3.402885 2.474652 9 C 3.035797 2.877537 2.083963 2.697831 3.895043 10 H 3.883273 3.559672 2.385638 3.412405 4.843593 11 H 3.340240 3.568843 2.398887 2.778650 4.010886 12 C 2.697712 2.083871 2.877599 3.035786 3.427493 13 H 3.412362 2.385608 3.559904 3.883381 4.170338 14 H 2.778447 2.398835 3.568780 3.340086 3.164842 15 H 2.762761 2.672467 1.101686 2.171420 3.849425 16 H 2.171447 1.101694 2.672509 2.762819 3.108818 6 7 8 9 10 6 H 0.000000 7 H 2.474701 0.000000 8 H 4.284340 4.990909 0.000000 9 C 3.427692 2.554621 3.673812 0.000000 10 H 4.170511 2.608799 4.377565 1.100942 0.000000 11 H 3.165164 2.554167 4.345645 1.100353 1.857824 12 C 3.895050 3.673810 2.554602 1.396710 2.161144 13 H 4.843692 4.377746 2.608730 2.161137 2.476145 14 H 4.010717 4.345495 2.554265 2.160953 3.095767 15 H 3.108803 1.852282 3.731737 2.369121 2.343558 16 H 3.849476 3.731774 1.852246 2.923960 3.270856 11 12 13 14 15 11 H 0.000000 12 C 2.160954 0.000000 13 H 3.095719 1.100942 0.000000 14 H 2.476495 1.100352 1.857800 0.000000 15 H 3.064999 2.924040 3.271163 3.821252 0.000000 16 H 3.821260 2.369110 2.343680 3.065029 2.102847 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3905315 3.8934134 2.4705149 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2995407334 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.110497814500 A.U. after 16 cycles Convg = 0.2448D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.58D-01 Max=4.02D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.71D-02 Max=2.69D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.00D-03 Max=2.96D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.78D-04 Max=9.67D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.66D-04 Max=2.03D-03 LinEq1: Iter= 5 NonCon= 51 RMS=2.10D-05 Max=9.38D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.51D-06 Max=1.06D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.16D-07 Max=9.97D-07 LinEq1: Iter= 8 NonCon= 11 RMS=2.69D-08 Max=1.96D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=1.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 61.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001708485 0.004141787 0.002149981 2 6 0.014322920 0.003656450 0.003134063 3 6 0.014317474 -0.003658743 0.003147384 4 6 -0.001696334 -0.004139173 0.002145344 5 1 -0.000467687 -0.000171682 -0.000555053 6 1 -0.000464260 0.000172722 -0.000554306 7 1 0.000202889 -0.000195705 0.000141664 8 1 0.000206065 0.000195934 0.000146388 9 6 -0.012858947 0.006963783 -0.005234505 10 1 0.000735987 -0.000391468 0.000531295 11 1 0.000872495 -0.000386623 0.000120876 12 6 -0.012848558 -0.006969056 -0.005234675 13 1 0.000732432 0.000391015 0.000526824 14 1 0.000874172 0.000387547 0.000124957 15 1 -0.001108794 0.000435947 -0.000297583 16 1 -0.001111370 -0.000432736 -0.000292655 ------------------------------------------------------------------- Cartesian Forces: Max 0.014322920 RMS 0.004556033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 0.24948 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232038 -0.689188 0.287391 2 6 0 -0.323930 -1.405471 -0.507884 3 6 0 -0.324446 1.405411 -0.507831 4 6 0 -1.232299 0.688778 0.287413 5 1 0 -1.829514 -1.228522 1.039301 6 1 0 -1.829999 1.227862 1.039325 7 1 0 -0.239463 2.493209 -0.369382 8 1 0 -0.238630 -2.493256 -0.369514 9 6 0 1.452045 0.706212 0.235877 10 1 0 2.050289 1.234316 -0.523335 11 1 0 1.350626 1.234593 1.196283 12 6 0 1.452212 -0.705775 0.235960 13 1 0 2.050703 -1.233821 -0.523099 14 1 0 1.350844 -1.234051 1.196434 15 1 0 -0.091605 1.056367 -1.527103 16 1 0 -0.091199 -1.056305 -1.527141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403631 0.000000 3 C 2.417322 2.810882 0.000000 4 C 1.377966 2.417335 1.403628 0.000000 5 H 1.101467 2.166073 3.405356 2.144305 0.000000 6 H 2.144305 3.405369 2.166081 1.101466 2.456384 7 H 3.397676 3.902053 1.099861 2.161729 4.285316 8 H 2.161722 1.099863 3.902063 3.397686 2.472898 9 C 3.025573 2.857704 2.048878 2.684896 3.893240 10 H 3.889834 3.550441 2.380941 3.424954 4.853893 11 H 3.346217 3.560654 2.395631 2.792035 4.025527 12 C 2.684794 2.048795 2.857769 3.025562 3.418823 13 H 3.424895 2.380878 3.550649 3.889913 4.182967 14 H 2.791865 2.395611 3.560600 3.346075 3.184242 15 H 2.764043 2.674589 1.102254 2.174574 3.850646 16 H 2.174583 1.102255 2.674592 2.764060 3.104516 6 7 8 9 10 6 H 0.000000 7 H 2.472926 0.000000 8 H 4.285324 4.986464 0.000000 9 C 3.418985 2.533948 3.668988 0.000000 10 H 4.183131 2.617533 4.376940 1.101450 0.000000 11 H 3.184502 2.561992 4.344457 1.100842 1.856506 12 C 3.893232 3.669019 2.533897 1.411987 2.167528 13 H 4.853957 4.377126 2.617406 2.167524 2.468136 14 H 4.025352 4.344343 2.562073 2.167379 3.088634 15 H 3.104510 1.851134 3.736502 2.369296 2.372115 16 H 3.850661 3.736500 1.851125 2.931944 3.292498 11 12 13 14 15 11 H 0.000000 12 C 2.167387 0.000000 13 H 3.088600 1.101451 0.000000 14 H 2.468643 1.100845 1.856501 0.000000 15 H 3.086848 2.932049 3.292790 3.839834 0.000000 16 H 3.839806 2.369286 2.372205 3.086898 2.112671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4023569 3.9268225 2.4853342 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3861986906 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.106938939359 A.U. after 13 cycles Convg = 0.2887D-08 -V/T = 1.0050 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.93D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.48D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.65D-03 Max=2.07D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.25D-04 Max=5.72D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.07D-04 Max=1.46D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.63D-05 Max=1.01D-04 LinEq1: Iter= 6 NonCon= 51 RMS=2.25D-06 Max=1.29D-05 LinEq1: Iter= 7 NonCon= 51 RMS=1.87D-07 Max=8.60D-07 LinEq1: Iter= 8 NonCon= 7 RMS=2.12D-08 Max=1.38D-07 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=1.39D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 61.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002902999 0.007072248 0.003968284 2 6 0.028400858 0.007537739 0.007058384 3 6 0.028403079 -0.007528447 0.007055264 4 6 -0.002894939 -0.007074504 0.003968063 5 1 -0.001024411 -0.000400489 -0.001148319 6 1 -0.001022907 0.000400547 -0.001147565 7 1 0.000417409 -0.000379442 0.000311506 8 1 0.000418663 0.000379644 0.000312406 9 6 -0.025967003 0.012821279 -0.010730105 10 1 0.001510169 -0.000708562 0.000927397 11 1 0.001627282 -0.000688433 0.000359373 12 6 -0.025959399 -0.012830079 -0.010731329 13 1 0.001509561 0.000709051 0.000926128 14 1 0.001627844 0.000689025 0.000359099 15 1 -0.002071579 0.000780958 -0.000744550 16 1 -0.002071628 -0.000780536 -0.000744035 ------------------------------------------------------------------- Cartesian Forces: Max 0.028403079 RMS 0.009028718 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.49889 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233662 -0.685142 0.289686 2 6 0 -0.307315 -1.401083 -0.503567 3 6 0 -0.307830 1.401029 -0.503517 4 6 0 -1.233920 0.684731 0.289708 5 1 0 -1.837026 -1.231556 1.031248 6 1 0 -1.837502 1.230894 1.031276 7 1 0 -0.236442 2.490744 -0.367115 8 1 0 -0.235604 -2.490790 -0.367243 9 6 0 1.436761 0.713531 0.229525 10 1 0 2.061165 1.229818 -0.517720 11 1 0 1.361462 1.230195 1.199516 12 6 0 1.436932 -0.713099 0.229608 13 1 0 2.061576 -1.229318 -0.517489 14 1 0 1.361682 -1.229651 1.199665 15 1 0 -0.105399 1.061327 -1.533240 16 1 0 -0.104992 -1.061264 -1.533274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414193 0.000000 3 C 2.416287 2.802112 0.000000 4 C 1.369872 2.416299 1.414189 0.000000 5 H 1.101149 2.173571 3.409464 2.141442 0.000000 6 H 2.141442 3.409475 2.173576 1.101149 2.462450 7 H 3.392947 3.894864 1.100537 2.165194 4.286351 8 H 2.165188 1.100539 3.894873 3.392956 2.471032 9 C 3.015139 2.837397 2.013356 2.671514 3.891504 10 H 3.895493 3.539992 2.375216 3.436080 4.863492 11 H 3.351265 3.550906 2.390824 2.803799 4.039660 12 C 2.671416 2.013273 2.837464 3.015127 3.410311 13 H 3.436023 2.375151 3.540198 3.895567 4.194960 14 H 2.803634 2.390803 3.550855 3.351123 3.203138 15 H 2.765174 2.676651 1.103043 2.176814 3.851290 16 H 2.176820 1.103045 2.676645 2.765183 3.099308 6 7 8 9 10 6 H 0.000000 7 H 2.471055 0.000000 8 H 4.286358 4.981534 0.000000 9 C 3.410465 2.512782 3.663415 0.000000 10 H 4.195116 2.625189 4.375010 1.102184 0.000000 11 H 3.203386 2.568387 4.341783 1.101586 1.854315 12 C 3.891491 3.663451 2.512726 1.426630 2.173268 13 H 4.863551 4.375198 2.625056 2.173266 2.459136 14 H 4.039482 4.341674 2.568461 2.173191 3.080207 15 H 3.099302 1.849393 3.740860 2.367818 2.398681 16 H 3.851298 3.740852 1.849387 2.938429 3.312499 11 12 13 14 15 11 H 0.000000 12 C 2.173202 0.000000 13 H 3.080173 1.102186 0.000000 14 H 2.459845 1.101589 1.854311 0.000000 15 H 3.106147 2.938538 3.312791 3.856121 0.000000 16 H 3.856088 2.367805 2.398767 3.106194 2.122591 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4153633 3.9621421 2.5005011 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4902273327 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.101286971339 A.U. after 13 cycles Convg = 0.2208D-08 -V/T = 1.0047 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.40D-01 Max=3.70D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.21D-02 Max=2.53D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.44D-03 Max=2.17D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.54D-04 Max=3.99D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.49D-05 Max=8.16D-04 LinEq1: Iter= 5 NonCon= 51 RMS=1.14D-05 Max=1.20D-04 LinEq1: Iter= 6 NonCon= 51 RMS=1.54D-06 Max=8.60D-06 LinEq1: Iter= 7 NonCon= 39 RMS=1.50D-07 Max=8.26D-07 LinEq1: Iter= 8 NonCon= 3 RMS=1.70D-08 Max=9.41D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.07D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003319465 0.008223302 0.005147466 2 6 0.039564859 0.010932501 0.010753435 3 6 0.039567653 -0.010919248 0.010748048 4 6 -0.003311587 -0.008225775 0.005147327 5 1 -0.001515754 -0.000613093 -0.001707210 6 1 -0.001514620 0.000612825 -0.001706629 7 1 0.000664446 -0.000549216 0.000485120 8 1 0.000665045 0.000549575 0.000485567 9 6 -0.036702594 0.016802527 -0.015394196 10 1 0.001939254 -0.001014805 0.001214387 11 1 0.002026794 -0.000987239 0.000412612 12 6 -0.036694604 -0.016814682 -0.015397806 13 1 0.001938971 0.001015978 0.001214015 14 1 0.002026603 0.000987429 0.000412274 15 1 -0.002667732 0.001036092 -0.000907458 16 1 -0.002667269 -0.001036172 -0.000906953 ------------------------------------------------------------------- Cartesian Forces: Max 0.039567653 RMS 0.012581436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.74830 # 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 -1.234920 -0.681892 0.291782 2 6 0 -0.290641 -1.396415 -0.498816 3 6 0 -0.291154 1.396366 -0.498768 4 6 0 -1.235174 0.681480 0.291804 5 1 0 -1.844879 -1.234819 1.022516 6 1 0 -1.845351 1.234156 1.022546 7 1 0 -0.232807 2.487979 -0.364508 8 1 0 -0.231967 -2.488022 -0.364634 9 6 0 1.421163 0.720362 0.222943 10 1 0 2.070682 1.224902 -0.512228 11 1 0 1.370925 1.225380 1.201755 12 6 0 1.421338 -0.719936 0.223023 13 1 0 2.071092 -1.224396 -0.511997 14 1 0 1.371143 -1.224836 1.201902 15 1 0 -0.118055 1.066172 -1.537980 16 1 0 -0.117645 -1.066109 -1.538012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423815 0.000000 3 C 2.415537 2.792782 0.000000 4 C 1.363373 2.415548 1.423812 0.000000 5 H 1.100795 2.180876 3.413430 2.139599 0.000000 6 H 2.139599 3.413440 2.180880 1.100795 2.468976 7 H 3.388662 3.887145 1.101384 2.167700 4.287404 8 H 2.167695 1.101387 3.887154 3.388670 2.469045 9 C 3.004303 2.816373 1.977341 2.657514 3.889612 10 H 3.899910 3.528077 2.368089 3.445353 4.872092 11 H 3.355021 3.539287 2.384013 2.813466 4.052913 12 C 2.657419 1.977257 2.816442 3.004289 3.401832 13 H 3.445299 2.368025 3.528282 3.899982 4.205908 14 H 2.813302 2.383989 3.539238 3.354878 3.221036 15 H 2.766070 2.678429 1.104062 2.178084 3.851313 16 H 2.178088 1.104064 2.678418 2.766074 3.093234 6 7 8 9 10 6 H 0.000000 7 H 2.469066 0.000000 8 H 4.287411 4.976001 0.000000 9 C 3.401980 2.491020 3.656750 0.000000 10 H 4.206058 2.631205 4.371474 1.103136 0.000000 11 H 3.221277 2.572798 4.337303 1.102561 1.851322 12 C 3.889597 3.656788 2.490961 1.440298 2.178219 13 H 4.872148 4.371662 2.631073 2.178217 2.449298 14 H 4.052732 4.337198 2.572866 2.178224 3.070637 15 H 3.093228 1.847090 3.744597 2.364239 2.422381 16 H 3.851317 3.744585 1.847084 2.942851 3.330127 11 12 13 14 15 11 H 0.000000 12 C 2.178236 0.000000 13 H 3.070600 1.103139 0.000000 14 H 2.450216 1.102564 1.851318 0.000000 15 H 3.122268 2.942964 3.330421 3.869545 0.000000 16 H 3.869508 2.364223 2.422464 3.122309 2.132281 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4302281 4.0001121 2.5163623 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6178806259 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.940822296664E-01 A.U. after 11 cycles Convg = 0.9186D-08 -V/T = 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.22D-01 Max=3.45D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.95D-02 Max=2.35D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.31D-03 Max=2.25D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.49D-04 Max=3.80D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.01D-05 Max=8.59D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.90D-06 Max=9.54D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.24D-06 Max=8.11D-06 LinEq1: Iter= 7 NonCon= 25 RMS=1.35D-07 Max=8.19D-07 LinEq1: Iter= 8 NonCon= 3 RMS=1.52D-08 Max=7.37D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.70D-09 Max=9.18D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 58.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002966935 0.007907879 0.005623215 2 6 0.047505185 0.013805704 0.014133030 3 6 0.047508392 -0.013789859 0.014126387 4 6 -0.002959520 -0.007910152 0.005622983 5 1 -0.001884178 -0.000789252 -0.002192989 6 1 -0.001883298 0.000788815 -0.002192506 7 1 0.000952142 -0.000717016 0.000665179 8 1 0.000952335 0.000717417 0.000665450 9 6 -0.044806912 0.018718623 -0.019077325 10 1 0.001999244 -0.001277189 0.001368160 11 1 0.002068112 -0.001245788 0.000301060 12 6 -0.044798903 -0.018733253 -0.019082286 13 1 0.001999190 0.001278581 0.001368032 14 1 0.002067459 0.001245760 0.000300555 15 1 -0.002876537 0.001175564 -0.000814742 16 1 -0.002875776 -0.001175833 -0.000814203 ------------------------------------------------------------------- Cartesian Forces: Max 0.047508392 RMS 0.015147134 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.99771 # 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 -1.235792 -0.679354 0.293662 2 6 0 -0.273957 -1.391470 -0.493615 3 6 0 -0.274469 1.391427 -0.493570 4 6 0 -1.236045 0.678941 0.293685 5 1 0 -1.852917 -1.238277 1.013154 6 1 0 -1.853386 1.237612 1.013186 7 1 0 -0.228459 2.484905 -0.361527 8 1 0 -0.227619 -2.484947 -0.361653 9 6 0 1.405281 0.726660 0.216139 10 1 0 2.078575 1.219665 -0.507035 11 1 0 1.378767 1.220238 1.202970 12 6 0 1.405458 -0.726238 0.216218 13 1 0 2.078985 -1.219153 -0.506805 14 1 0 1.378982 -1.219694 1.203115 15 1 0 -0.129287 1.070770 -1.541285 16 1 0 -0.128874 -1.070709 -1.541315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432496 0.000000 3 C 2.414955 2.782897 0.000000 4 C 1.358294 2.414965 1.432492 0.000000 5 H 1.100412 2.187907 3.417171 2.138666 0.000000 6 H 2.138666 3.417180 2.187910 1.100412 2.475889 7 H 3.384749 3.878892 1.102383 2.169341 4.288438 8 H 2.169336 1.102386 3.878901 3.384756 2.466956 9 C 2.993017 2.794649 1.940918 2.642895 3.887423 10 H 3.902873 3.514628 2.359343 3.452570 4.879455 11 H 3.357262 3.525751 2.375025 2.820823 4.064985 12 C 2.642801 1.940833 2.794719 2.993003 3.393272 13 H 3.452518 2.359280 3.514832 3.902943 4.215506 14 H 2.820659 2.374996 3.525704 3.357118 3.237529 15 H 2.766644 2.679770 1.105263 2.178430 3.850683 16 H 2.178433 1.105265 2.679754 2.766645 3.086376 6 7 8 9 10 6 H 0.000000 7 H 2.466975 0.000000 8 H 4.288443 4.969853 0.000000 9 C 3.393415 2.468650 3.648921 0.000000 10 H 4.215650 2.635225 4.366213 1.104246 0.000000 11 H 3.237766 2.574920 4.330926 1.103702 1.847661 12 C 3.887406 3.648961 2.468589 1.452897 2.182365 13 H 4.879509 4.366400 2.635096 2.182363 2.438817 14 H 4.064803 4.330823 2.574981 2.182454 3.060149 15 H 3.086370 1.844300 3.747576 2.358358 2.442641 16 H 3.850684 3.747561 1.844295 2.944963 3.344903 11 12 13 14 15 11 H 0.000000 12 C 2.182467 0.000000 13 H 3.060108 1.104249 0.000000 14 H 2.439932 1.103706 1.847656 0.000000 15 H 3.134885 2.945080 3.345199 3.879798 0.000000 16 H 3.879758 2.358337 2.442721 3.134919 2.141479 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4471816 4.0409616 2.5330355 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7714162064 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.857897683100E-01 A.U. after 11 cycles Convg = 0.7103D-08 -V/T = 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.08D-01 Max=3.36D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.75D-02 Max=2.21D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.22D-03 Max=2.25D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.59D-04 Max=2.79D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.43D-05 Max=6.33D-04 LinEq1: Iter= 5 NonCon= 51 RMS=7.23D-06 Max=7.07D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.11D-06 Max=7.43D-06 LinEq1: Iter= 7 NonCon= 19 RMS=1.32D-07 Max=6.50D-07 LinEq1: Iter= 8 NonCon= 2 RMS=1.31D-08 Max=6.24D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.46D-09 Max=7.83D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 57.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002130251 0.006873564 0.005609987 2 6 0.052953798 0.016197296 0.017172724 3 6 0.052957534 -0.016179815 0.017165287 4 6 -0.002123512 -0.006875463 0.005609690 5 1 -0.002133763 -0.000928034 -0.002602027 6 1 -0.002133072 0.000927498 -0.002601621 7 1 0.001257984 -0.000872702 0.000843535 8 1 0.001257897 0.000873160 0.000843721 9 6 -0.050814218 0.019183715 -0.021944164 10 1 0.001797617 -0.001479622 0.001401450 11 1 0.001855374 -0.001448893 0.000097707 12 6 -0.050806302 -0.019200107 -0.021950093 13 1 0.001797643 0.001481077 0.001401415 14 1 0.001854455 0.001448646 0.000097094 15 1 -0.002796059 0.001218685 -0.000572629 16 1 -0.002795126 -0.001219004 -0.000572076 ------------------------------------------------------------------- Cartesian Forces: Max 0.052957534 RMS 0.016972883 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.24712 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236292 -0.677403 0.295328 2 6 0 -0.257313 -1.386277 -0.487986 3 6 0 -0.257824 1.386239 -0.487942 4 6 0 -1.236542 0.676990 0.295351 5 1 0 -1.860994 -1.241884 1.003229 6 1 0 -1.861461 1.241216 1.003262 7 1 0 -0.223379 2.481549 -0.358169 8 1 0 -0.222540 -2.481589 -0.358294 9 6 0 1.389165 0.732423 0.209140 10 1 0 2.084727 1.214212 -0.502290 11 1 0 1.384883 1.214862 1.203212 12 6 0 1.389344 -0.732006 0.209217 13 1 0 2.085138 -1.213695 -0.502060 14 1 0 1.385094 -1.214319 1.203354 15 1 0 -0.138934 1.075035 -1.543215 16 1 0 -0.138518 -1.074975 -1.543242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440306 0.000000 3 C 2.414442 2.772516 0.000000 4 C 1.354392 2.414451 1.440302 0.000000 5 H 1.100007 2.194622 3.420639 2.138482 0.000000 6 H 2.138482 3.420648 2.194624 1.100007 2.483100 7 H 3.381128 3.870152 1.103509 2.170258 4.289421 8 H 2.170254 1.103512 3.870161 3.381134 2.464781 9 C 2.981285 2.772321 1.904199 2.627707 3.884842 10 H 3.904301 3.499700 2.348903 3.457696 4.885459 11 H 3.357898 3.510396 2.363865 2.825843 4.075698 12 C 2.627615 1.904112 2.772392 2.981269 3.384543 13 H 3.457648 2.348842 3.499904 3.904370 4.223582 14 H 2.825677 2.363832 3.510351 3.357751 3.252368 15 H 2.766852 2.680593 1.106608 2.177959 3.849413 16 H 2.177961 1.106611 2.680572 2.766851 3.078847 6 7 8 9 10 6 H 0.000000 7 H 2.464799 0.000000 8 H 4.289426 4.963138 0.000000 9 C 3.384682 2.445727 3.639979 0.000000 10 H 4.223721 2.637094 4.359261 1.105468 0.000000 11 H 3.252603 2.574667 4.322714 1.104963 1.843507 12 C 3.884823 3.640019 2.445665 1.464429 2.185765 13 H 4.885512 4.359447 2.636967 2.185763 2.427908 14 H 4.075514 4.322613 2.574723 2.185928 3.049012 15 H 3.078841 1.841126 3.749747 2.350153 2.459179 16 H 3.849411 3.749729 1.841120 2.944715 3.356602 11 12 13 14 15 11 H 0.000000 12 C 2.185942 0.000000 13 H 3.048967 1.105472 0.000000 14 H 2.429182 1.104967 1.843501 0.000000 15 H 3.143951 2.944835 3.356901 3.886830 0.000000 16 H 3.886787 2.350128 2.459257 3.143978 2.150011 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4662637 4.0846997 2.5505435 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9510043545 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.767330284859E-01 A.U. after 11 cycles Convg = 0.3104D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.99D-01 Max=3.30D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.58D-02 Max=2.11D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.13D-03 Max=2.23D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.66D-04 Max=1.93D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.75D-05 Max=4.74D-04 LinEq1: Iter= 5 NonCon= 51 RMS=7.31D-06 Max=5.14D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.06D-06 Max=6.58D-06 LinEq1: Iter= 7 NonCon= 15 RMS=1.25D-07 Max=6.39D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.20D-08 Max=4.41D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.24D-09 Max=4.75D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 55.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001075174 0.005664658 0.005324620 2 6 0.056638337 0.018138030 0.019843871 3 6 0.056642831 -0.018119632 0.019836030 4 6 -0.001069128 -0.005666107 0.005324272 5 1 -0.002285798 -0.001033639 -0.002943216 6 1 -0.002285256 0.001033050 -0.002942874 7 1 0.001556978 -0.001007672 0.001012170 8 1 0.001556689 0.001008190 0.001012314 9 6 -0.055250587 0.018818338 -0.024168712 10 1 0.001444164 -0.001623315 0.001343460 11 1 0.001496863 -0.001598890 -0.000138642 12 6 -0.055242648 -0.018835886 -0.024175248 13 1 0.001444191 0.001624741 0.001343438 14 1 0.001495821 0.001598430 -0.000139317 15 1 -0.002534149 0.001195952 -0.000266357 16 1 -0.002533137 -0.001196249 -0.000265810 ------------------------------------------------------------------- Cartesian Forces: Max 0.056642831 RMS 0.018282099 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.49653 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236446 -0.675913 0.296794 2 6 0 -0.240748 -1.380878 -0.481966 3 6 0 -0.241258 1.380845 -0.481925 4 6 0 -1.236695 0.675499 0.296816 5 1 0 -1.869000 -1.245598 0.992802 6 1 0 -1.869465 1.244929 0.992837 7 1 0 -0.217607 2.477953 -0.354451 8 1 0 -0.216769 -2.477991 -0.354576 9 6 0 1.372872 0.737687 0.201977 10 1 0 2.089153 1.208641 -0.498086 11 1 0 1.389302 1.209334 1.202582 12 6 0 1.373054 -0.737276 0.202052 13 1 0 2.089564 -1.208119 -0.497856 14 1 0 1.389509 -1.208793 1.202722 15 1 0 -0.146966 1.078930 -1.543895 16 1 0 -0.146546 -1.078871 -1.543921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447363 0.000000 3 C 2.413930 2.761724 0.000000 4 C 1.351412 2.413939 1.447358 0.000000 5 H 1.099587 2.201010 3.423824 2.138883 0.000000 6 H 2.138883 3.423832 2.201012 1.099587 2.490527 7 H 3.377725 3.861007 1.104742 2.170606 4.290341 8 H 2.170602 1.104745 3.861015 3.377731 2.462537 9 C 2.969141 2.749522 1.867295 2.612030 3.881824 10 H 3.904227 3.483434 2.336821 3.460834 4.890093 11 H 3.356957 3.493418 2.350682 2.828648 4.085001 12 C 2.611940 1.867207 2.749594 2.969125 3.375587 13 H 3.460788 2.336761 3.483636 3.904295 4.230093 14 H 2.828482 2.350644 3.493374 3.356810 3.265471 15 H 2.766691 2.680885 1.108073 2.176806 3.847553 16 H 2.176808 1.108075 2.680860 2.766687 3.070767 6 7 8 9 10 6 H 0.000000 7 H 2.462553 0.000000 8 H 4.290345 4.955945 0.000000 9 C 3.375722 2.422347 3.630055 0.000000 10 H 4.230227 2.636840 4.350762 1.106772 0.000000 11 H 3.265704 2.572140 4.312839 1.106314 1.839039 12 C 3.881804 3.630096 2.422285 1.474963 2.188512 13 H 4.890145 4.350946 2.636717 2.188510 2.416761 14 H 4.084815 4.312738 2.572192 2.188733 3.037472 15 H 3.070760 1.837671 3.751138 2.339749 2.471997 16 H 3.847549 3.751118 1.837665 2.942223 3.365239 11 12 13 14 15 11 H 0.000000 12 C 2.188747 0.000000 13 H 3.037423 1.106776 0.000000 14 H 2.418127 1.106318 1.839033 0.000000 15 H 3.149645 2.942345 3.365540 3.890802 0.000000 16 H 3.890757 2.339721 2.472073 3.149666 2.157801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4873700 4.1311798 2.5688365 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1552561267 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.671362285523E-01 A.U. after 11 cycles Convg = 0.4437D-08 -V/T = 1.0031 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.92D-01 Max=3.25D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.45D-02 Max=2.01D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.04D-03 Max=2.18D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.66D-04 Max=2.03D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.80D-05 Max=4.76D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.96D-06 Max=4.75D-05 LinEq1: Iter= 6 NonCon= 51 RMS=9.91D-07 Max=5.98D-06 LinEq1: Iter= 7 NonCon= 13 RMS=1.16D-07 Max=6.24D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.11D-08 Max=3.90D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.14D-09 Max=4.62D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028526 0.004543794 0.004907669 2 6 0.059002702 0.019638791 0.022109114 3 6 0.059008327 -0.019620094 0.022101264 4 6 0.000033971 -0.004544781 0.004907276 5 1 -0.002362074 -0.001111387 -0.003226386 6 1 -0.002361649 0.001110777 -0.003226098 7 1 0.001830095 -0.001117134 0.001165801 8 1 0.001829656 0.001117704 0.001165927 9 6 -0.058429528 0.018014839 -0.025851542 10 1 0.001020195 -0.001716556 0.001223668 11 1 0.001074949 -0.001704722 -0.000371621 12 6 -0.058421227 -0.018032967 -0.025858296 13 1 0.001020192 0.001717901 0.001223615 14 1 0.001073891 0.001704075 -0.000372323 15 1 -0.002174526 0.001134427 0.000050706 16 1 -0.002173500 -0.001134666 0.000051226 ------------------------------------------------------------------- Cartesian Forces: Max 0.059008327 RMS 0.019198613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 1.74594 # 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 -1.236294 -0.674771 0.298081 2 6 0 -0.224292 -1.375320 -0.475604 3 6 0 -0.224800 1.375293 -0.475565 4 6 0 -1.236541 0.674357 0.298103 5 1 0 -1.876864 -1.249394 0.981912 6 1 0 -1.877328 1.248722 0.981947 7 1 0 -0.211212 2.474168 -0.350396 8 1 0 -0.210375 -2.474204 -0.350521 9 6 0 1.356454 0.742503 0.194681 10 1 0 2.091958 1.203019 -0.494468 11 1 0 1.392146 1.203704 1.201207 12 6 0 1.356638 -0.742097 0.194755 13 1 0 2.092369 -1.202492 -0.494239 14 1 0 1.392350 -1.203165 1.201345 15 1 0 -0.153451 1.082460 -1.543485 16 1 0 -0.153027 -1.082402 -1.543509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453790 0.000000 3 C 2.413381 2.750613 0.000000 4 C 1.349129 2.413389 1.453785 0.000000 5 H 1.099157 2.207080 3.426738 2.139726 0.000000 6 H 2.139726 3.426745 2.207082 1.099157 2.498116 7 H 3.374483 3.851546 1.106064 2.170523 4.291195 8 H 2.170519 1.106068 3.851555 3.374488 2.460228 9 C 2.956636 2.726393 1.830305 2.595951 3.878367 10 H 3.902754 3.466007 2.323231 3.462160 4.893421 11 H 3.354549 3.475045 2.335706 2.829452 4.092946 12 C 2.595863 1.830216 2.726466 2.956620 3.366378 13 H 3.462117 2.323173 3.466208 3.902821 4.235095 14 H 2.829285 2.335664 3.475003 3.354401 3.276897 15 H 2.766184 2.680685 1.109638 2.175104 3.845169 16 H 2.175106 1.109641 2.680657 2.766178 3.062230 6 7 8 9 10 6 H 0.000000 7 H 2.460244 0.000000 8 H 4.291199 4.948373 0.000000 9 C 3.366510 2.398614 3.619310 0.000000 10 H 4.235224 2.634609 4.340902 1.108137 0.000000 11 H 3.277128 2.567549 4.301505 1.107733 1.834408 12 C 3.878346 3.619351 2.398552 1.484601 2.190708 13 H 4.893472 4.341083 2.634490 2.190705 2.405511 14 H 4.092760 4.301405 2.567597 2.190955 3.025715 15 H 3.062223 1.834026 3.751835 2.327360 2.481296 16 H 3.845164 3.751812 1.834019 2.937706 3.370992 11 12 13 14 15 11 H 0.000000 12 C 2.190970 0.000000 13 H 3.025661 1.108140 0.000000 14 H 2.406868 1.107737 1.834401 0.000000 15 H 3.152286 2.937831 3.371295 3.892001 0.000000 16 H 3.891954 2.327328 2.481369 3.152301 2.164861 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5103225 4.1801782 2.5878246 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3820137383 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.571785494131E-01 A.U. after 11 cycles Convg = 0.3157D-08 -V/T = 1.0027 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.86D-01 Max=3.22D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.35D-02 Max=1.91D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.96D-03 Max=2.13D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.63D-04 Max=2.00D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.70D-05 Max=4.63D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.54D-06 Max=4.37D-05 LinEq1: Iter= 6 NonCon= 51 RMS=9.19D-07 Max=5.47D-06 LinEq1: Iter= 7 NonCon= 13 RMS=1.08D-07 Max=5.91D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.03D-08 Max=3.70D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.06D-09 Max=4.32D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 53.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001085690 0.003596925 0.004435795 2 6 0.060217618 0.020678371 0.023910920 3 6 0.060224884 -0.020660003 0.023903503 4 6 0.001090663 -0.003597476 0.004435357 5 1 -0.002380185 -0.001165877 -0.003458645 6 1 -0.002379852 0.001165270 -0.003458408 7 1 0.002064670 -0.001197740 0.001301499 8 1 0.002064114 0.001198341 0.001301617 9 6 -0.060448937 0.016960833 -0.027015204 10 1 0.000580140 -0.001768263 0.001065468 11 1 0.000645160 -0.001775370 -0.000580606 12 6 -0.060439760 -0.016978921 -0.027021742 13 1 0.000580106 0.001769506 0.001065359 14 1 0.000644162 0.001774573 -0.000581304 15 1 -0.001774730 0.001054167 0.000347960 16 1 -0.001773742 -0.001054335 0.000348432 ------------------------------------------------------------------- Cartesian Forces: Max 0.060448937 RMS 0.019758882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 1.99537 # 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 -1.235868 -0.673888 0.299212 2 6 0 -0.207965 -1.369649 -0.468943 3 6 0 -0.208471 1.369626 -0.468905 4 6 0 -1.236114 0.673474 0.299234 5 1 0 -1.884567 -1.253262 0.970554 6 1 0 -1.885030 1.252589 0.970590 7 1 0 -0.204254 2.470240 -0.346011 8 1 0 -0.203419 -2.470274 -0.346136 9 6 0 1.339953 0.746921 0.187278 10 1 0 2.093293 1.197377 -0.491444 11 1 0 1.393588 1.197986 1.199210 12 6 0 1.340140 -0.746520 0.187349 13 1 0 2.093704 -1.196847 -0.491215 14 1 0 1.393788 -1.197450 1.199346 15 1 0 -0.158517 1.085666 -1.542142 16 1 0 -0.158090 -1.085608 -1.542164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459702 0.000000 3 C 2.412779 2.739275 0.000000 4 C 1.347362 2.412786 1.459697 0.000000 5 H 1.098719 2.212847 3.429415 2.140905 0.000000 6 H 2.140904 3.429421 2.212848 1.098720 2.505851 7 H 3.371362 3.841857 1.107461 2.170125 4.292000 8 H 2.170121 1.107465 3.841865 3.371367 2.457854 9 C 2.943822 2.703062 1.793308 2.579545 3.874505 10 H 3.900011 3.447595 2.308309 3.461878 4.895553 11 H 3.350813 3.455496 2.319194 2.828498 4.099658 12 C 2.579459 1.793220 2.703135 2.943805 3.356923 13 H 3.461836 2.308254 3.447795 3.900076 4.238701 14 H 2.828330 2.319149 3.455456 3.350663 3.286803 15 H 2.765375 2.680069 1.111290 2.172966 3.842326 16 H 2.172967 1.111293 2.680037 2.765367 3.053290 6 7 8 9 10 6 H 0.000000 7 H 2.457870 0.000000 8 H 4.292003 4.940514 0.000000 9 C 3.357051 2.374615 3.607891 0.000000 10 H 4.238826 2.630599 4.329857 1.109547 0.000000 11 H 3.287032 2.561140 4.288899 1.109208 1.829727 12 C 3.874483 3.607931 2.374554 1.493441 2.192427 13 H 4.895603 4.330036 2.630482 2.192425 2.394224 14 H 4.099472 4.288801 2.561184 2.192660 3.013847 15 H 3.053282 1.830263 3.751953 2.313234 2.487386 16 H 3.842320 3.751928 1.830257 2.931428 3.374131 11 12 13 14 15 11 H 0.000000 12 C 2.192675 0.000000 13 H 3.013789 1.109550 0.000000 14 H 2.395436 1.109213 1.829720 0.000000 15 H 3.152246 2.931555 3.374434 3.890761 0.000000 16 H 3.890712 2.313199 2.487457 3.152255 2.171274 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5349287 4.2314565 2.6074051 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6289885685 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.470358200398E-01 A.U. after 11 cycles Convg = 0.2602D-08 -V/T = 1.0022 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.82D-01 Max=3.20D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.26D-02 Max=1.80D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.89D-03 Max=2.07D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.57D-04 Max=1.88D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.54D-05 Max=4.44D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.14D-06 Max=4.02D-05 LinEq1: Iter= 6 NonCon= 51 RMS=8.51D-07 Max=4.97D-06 LinEq1: Iter= 7 NonCon= 3 RMS=1.01D-07 Max=5.19D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.68D-09 Max=3.53D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 52.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002043362 0.002827063 0.003946051 2 6 0.060247947 0.021197577 0.025164839 3 6 0.060257447 -0.021180228 0.025158343 4 6 0.002048012 -0.002827224 0.003945577 5 1 -0.002352999 -0.001199981 -0.003643497 6 1 -0.002352732 0.001199398 -0.003643310 7 1 0.002252255 -0.001245748 0.001417773 8 1 0.002251602 0.001246351 0.001417885 9 6 -0.061232733 0.015705580 -0.027617979 10 1 0.000159468 -0.001785040 0.000885145 11 1 0.000242759 -0.001817005 -0.000753768 12 6 -0.061222070 -0.015722927 -0.027623835 13 1 0.000159418 0.001786181 0.000884968 14 1 0.000241881 0.001816104 -0.000754433 15 1 -0.001372264 0.000968854 0.000607920 16 1 -0.001371354 -0.000968956 0.000608321 ------------------------------------------------------------------- Cartesian Forces: Max 0.061232733 RMS 0.019936206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.24481 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235199 -0.673194 0.300210 2 6 0 -0.191783 -1.363906 -0.462019 3 6 0 -0.192285 1.363888 -0.461983 4 6 0 -1.235444 0.672781 0.300232 5 1 0 -1.892133 -1.257215 0.958666 6 1 0 -1.892596 1.256540 0.958703 7 1 0 -0.196769 2.466207 -0.341281 8 1 0 -0.195937 -2.466240 -0.341404 9 6 0 1.323404 0.750978 0.179785 10 1 0 2.093319 1.191716 -0.489002 11 1 0 1.393806 1.192163 1.196700 12 6 0 1.323594 -0.750581 0.179855 13 1 0 2.093729 -1.191182 -0.488774 14 1 0 1.394004 -1.191629 1.196833 15 1 0 -0.162321 1.088613 -1.540003 16 1 0 -0.161892 -1.088555 -1.540025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465194 0.000000 3 C 2.412118 2.727794 0.000000 4 C 1.345975 2.412125 1.465190 0.000000 5 H 1.098275 2.218315 3.431896 2.142350 0.000000 6 H 2.142349 3.431902 2.218317 1.098275 2.513756 7 H 3.368337 3.832019 1.108917 2.169508 4.292785 8 H 2.169504 1.108921 3.832027 3.368341 2.455404 9 C 2.930737 2.679634 1.756371 2.562874 3.870294 10 H 3.896123 3.428355 2.292239 3.460180 4.896615 11 H 3.345881 3.434956 2.301391 2.826016 4.105302 12 C 2.562791 1.756284 2.679706 2.930721 3.347256 13 H 3.460141 2.292185 3.428551 3.896188 4.241055 14 H 2.825848 2.301344 3.434917 3.345731 3.295409 15 H 2.764311 2.679135 1.113015 2.170478 3.839077 16 H 2.170478 1.113018 2.679100 2.764301 3.043951 6 7 8 9 10 6 H 0.000000 7 H 2.455419 0.000000 8 H 4.292787 4.932447 0.000000 9 C 3.347381 2.350414 3.595904 0.000000 10 H 4.241175 2.625005 4.317767 1.110988 0.000000 11 H 3.295636 2.553135 4.275155 1.110728 1.825078 12 C 3.870273 3.595944 2.350355 1.501560 2.193710 13 H 4.896664 4.317943 2.624892 2.193709 2.382898 14 H 4.105116 4.275058 2.553178 2.193877 3.001902 15 H 3.043942 1.826442 3.751632 2.297618 2.490611 16 H 3.839069 3.751605 1.826435 2.923651 3.374946 11 12 13 14 15 11 H 0.000000 12 C 2.193891 0.000000 13 H 3.001841 1.110992 0.000000 14 H 2.383792 1.110732 1.825071 0.000000 15 H 3.149888 2.923780 3.375250 3.887406 0.000000 16 H 3.887355 2.297581 2.490680 3.149893 2.177168 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5610189 4.2848009 2.6274782 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8941700365 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.369089547087E-01 A.U. after 11 cycles Convg = 0.2213D-08 -V/T = 1.0017 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.78D-01 Max=3.18D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.19D-02 Max=1.73D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.83D-03 Max=2.02D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.49D-04 Max=1.73D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.34D-05 Max=4.23D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.80D-06 Max=3.65D-05 LinEq1: Iter= 6 NonCon= 49 RMS=7.88D-07 Max=4.43D-06 LinEq1: Iter= 7 NonCon= 3 RMS=9.44D-08 Max=4.25D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.16D-09 Max=3.84D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 51.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002867118 0.002207282 0.003453340 2 6 0.058916279 0.021100476 0.025759408 3 6 0.058928559 -0.021084908 0.025754333 4 6 0.002871595 -0.002207113 0.003452835 5 1 -0.002289293 -0.001214283 -0.003780508 6 1 -0.002289067 0.001213744 -0.003780374 7 1 0.002386057 -0.001255962 0.001513654 8 1 0.002385318 0.001256532 0.001513757 9 6 -0.060575606 0.014214946 -0.027569694 10 1 -0.000217699 -0.001769949 0.000692899 11 1 -0.000109951 -0.001831912 -0.000883169 12 6 -0.060562894 -0.014230772 -0.027574404 13 1 -0.000217734 0.001771002 0.000692651 14 1 -0.000110663 0.001830962 -0.000883774 15 1 -0.000991408 0.000887621 0.000819369 16 1 -0.000990610 -0.000887668 0.000819675 ------------------------------------------------------------------- Cartesian Forces: Max 0.060575606 RMS 0.019660830 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0004739761 Current lowest Hessian eigenvalue = 0.0020902625 Pt 71 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.49425 # 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 -1.234305 -0.672640 0.301096 2 6 0 -0.175762 -1.358137 -0.454855 3 6 0 -0.176261 1.358123 -0.454820 4 6 0 -1.234548 0.672227 0.301117 5 1 0 -1.899638 -1.261288 0.946109 6 1 0 -1.900100 1.260611 0.946146 7 1 0 -0.188748 2.462107 -0.336147 8 1 0 -0.187918 -2.462138 -0.336270 9 6 0 1.306835 0.754689 0.172212 10 1 0 2.092181 1.186005 -0.487132 11 1 0 1.392964 1.186181 1.193762 12 6 0 1.307028 -0.754296 0.172281 13 1 0 2.092592 -1.185468 -0.486905 14 1 0 1.393160 -1.185651 1.193894 15 1 0 -0.165024 1.091389 -1.537181 16 1 0 -0.164592 -1.091332 -1.537201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470333 0.000000 3 C 2.411403 2.716259 0.000000 4 C 1.344867 2.411410 1.470329 0.000000 5 H 1.097823 2.223472 3.434231 2.144023 0.000000 6 H 2.144023 3.434237 2.223474 1.097824 2.521898 7 H 3.365399 3.822110 1.110415 2.168750 4.293599 8 H 2.168746 1.110418 3.822117 3.365403 2.452860 9 C 2.917408 2.656189 1.719557 2.545986 3.865818 10 H 3.891192 3.408411 2.275192 3.457229 4.896738 11 H 3.339852 3.413560 2.282511 2.822195 4.110069 12 C 2.545906 1.719474 2.656260 2.917392 3.337448 13 H 3.457192 2.275142 3.408603 3.891255 4.242308 14 H 2.822028 2.282464 3.413521 3.339702 3.302975 15 H 2.763046 2.678007 1.114799 2.167699 3.835453 16 H 2.167700 1.114802 2.677968 2.763034 3.034155 6 7 8 9 10 6 H 0.000000 7 H 2.452875 0.000000 8 H 4.293601 4.924245 0.000000 9 C 3.337568 2.326042 3.583408 0.000000 10 H 4.242424 2.617990 4.304713 1.112446 0.000000 11 H 3.303199 2.543702 4.260330 1.112280 1.820525 12 C 3.865797 3.583447 2.325986 1.508985 2.194552 13 H 4.896787 4.304885 2.617881 2.194552 2.371472 14 H 4.109883 4.260234 2.543743 2.194585 2.989854 15 H 3.034145 1.822612 3.751035 2.280737 2.491290 16 H 3.835444 3.751005 1.822605 2.914616 3.373712 11 12 13 14 15 11 H 0.000000 12 C 2.194598 0.000000 13 H 2.989789 1.112450 0.000000 14 H 2.371831 1.112285 1.820518 0.000000 15 H 3.145531 2.914747 3.374016 3.882218 0.000000 16 H 3.882165 2.280699 2.491358 3.145532 2.182721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5884665 4.3400429 2.6479542 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1760396711 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.270421386170E-01 A.U. after 10 cycles Convg = 0.7860D-08 -V/T = 1.0013 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.76D-01 Max=3.17D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.14D-02 Max=1.72D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.78D-03 Max=1.97D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.42D-04 Max=1.56D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.15D-05 Max=4.02D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.51D-06 Max=3.23D-05 LinEq1: Iter= 6 NonCon= 49 RMS=7.33D-07 Max=3.76D-06 LinEq1: Iter= 7 NonCon= 3 RMS=8.81D-08 Max=3.90D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.73D-09 Max=3.87D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003525708 0.001704799 0.002960337 2 6 0.055955444 0.020260646 0.025560962 3 6 0.055970812 -0.020247641 0.025557751 4 6 0.003530165 -0.001704375 0.002959816 5 1 -0.002194506 -0.001206585 -0.003864779 6 1 -0.002194295 0.001206110 -0.003864703 7 1 0.002458536 -0.001221270 0.001587876 8 1 0.002457722 0.001221770 0.001587968 9 6 -0.058183352 0.012411206 -0.026746596 10 1 -0.000532736 -0.001722061 0.000494602 11 1 -0.000397451 -0.001818154 -0.000961865 12 6 -0.058168275 -0.012424704 -0.026749773 13 1 -0.000532718 0.001723055 0.000494287 14 1 -0.000397962 0.001817219 -0.000962382 15 1 -0.000648873 0.000816983 0.000973157 16 1 -0.000648219 -0.000816997 0.000973343 ------------------------------------------------------------------- Cartesian Forces: Max 0.058183352 RMS 0.018835665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.74369 # 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 -1.233191 -0.672189 0.301887 2 6 0 -0.159931 -1.352394 -0.447456 3 6 0 -0.160425 1.352384 -0.447422 4 6 0 -1.233433 0.671775 0.301908 5 1 0 -1.907218 -1.265537 0.932629 6 1 0 -1.907679 1.264858 0.932666 7 1 0 -0.180121 2.457976 -0.330490 8 1 0 -0.179294 -2.458005 -0.330613 9 6 0 1.290275 0.758037 0.164560 10 1 0 2.089995 1.180183 -0.485843 11 1 0 1.391198 1.179949 1.190464 12 6 0 1.290473 -0.757648 0.164628 13 1 0 2.090406 -1.179642 -0.485617 14 1 0 1.391393 -1.179422 1.190594 15 1 0 -0.166774 1.094114 -1.533750 16 1 0 -0.166340 -1.094056 -1.533770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475154 0.000000 3 C 2.410640 2.704778 0.000000 4 C 1.343964 2.410646 1.475151 0.000000 5 H 1.097365 2.228271 3.436471 2.145920 0.000000 6 H 2.145919 3.436476 2.228273 1.097365 2.530395 7 H 3.362557 3.812218 1.111933 2.167927 4.294517 8 H 2.167924 1.111936 3.812225 3.362561 2.450200 9 C 2.903840 2.632790 1.682944 2.528915 3.861185 10 H 3.885276 3.387859 2.257326 3.453145 4.896052 11 H 3.332777 3.391393 2.262728 2.817173 4.114174 12 C 2.528839 1.682867 2.632859 2.903826 3.327613 13 H 3.453111 2.257281 3.388046 3.885338 4.242617 14 H 2.817007 2.262682 3.391353 3.332628 3.309803 15 H 2.761636 2.676842 1.116626 2.164665 3.831465 16 H 2.164667 1.116629 2.676800 2.761624 3.023770 6 7 8 9 10 6 H 0.000000 7 H 2.450214 0.000000 8 H 4.294519 4.915981 0.000000 9 C 3.327727 2.301506 3.570400 0.000000 10 H 4.242728 2.609658 4.290709 1.113905 0.000000 11 H 3.310024 2.532922 4.244388 1.113855 1.816129 12 C 3.861165 3.570438 2.301455 1.515685 2.194889 13 H 4.896100 4.290877 2.609555 2.194890 2.359825 14 H 4.113989 4.244292 2.532963 2.194702 2.977620 15 H 3.023758 1.818828 3.750366 2.262785 2.489683 16 H 3.831455 3.750334 1.818822 2.904532 3.370662 11 12 13 14 15 11 H 0.000000 12 C 2.194713 0.000000 13 H 2.977551 1.113908 0.000000 14 H 2.359371 1.113860 1.816123 0.000000 15 H 3.139425 2.904665 3.370966 3.875422 0.000000 16 H 3.875368 2.262749 2.489750 3.139423 2.188170 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6171961 4.3970676 2.6687512 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4736343406 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.177330924693E-01 A.U. after 10 cycles Convg = 0.7047D-08 -V/T = 1.0008 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.74D-01 Max=3.16D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.10D-02 Max=1.73D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.74D-03 Max=1.93D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.36D-04 Max=1.40D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.96D-05 Max=3.82D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.27D-06 Max=2.57D-05 LinEq1: Iter= 6 NonCon= 43 RMS=6.84D-07 Max=2.81D-06 LinEq1: Iter= 7 NonCon= 3 RMS=8.22D-08 Max=3.54D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.33D-09 Max=3.24D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003980171 0.001289588 0.002461960 2 6 0.051055276 0.018531239 0.024422322 3 6 0.051073525 -0.018521503 0.024421239 4 6 0.003984744 -0.001289003 0.002461455 5 1 -0.002071179 -0.001171132 -0.003885642 6 1 -0.002070946 0.001170738 -0.003885624 7 1 0.002459037 -0.001132571 0.001638075 8 1 0.002458157 0.001132965 0.001638143 9 6 -0.053710622 0.010205017 -0.025006011 10 1 -0.000768354 -0.001636197 0.000293767 11 1 -0.000606068 -0.001769256 -0.000982512 12 6 -0.053693370 -0.010215450 -0.025007447 13 1 -0.000768250 0.001637167 0.000293395 14 1 -0.000606350 0.001768405 -0.000982921 15 1 -0.000358127 0.000762622 0.001059878 16 1 -0.000357644 -0.000762628 0.001059924 ------------------------------------------------------------------- Cartesian Forces: Max 0.053710622 RMS 0.017350210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.99314 # 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 -1.231848 -0.671814 0.302597 2 6 0 -0.144339 -1.346757 -0.439800 3 6 0 -0.144826 1.346749 -0.439766 4 6 0 -1.232088 0.671400 0.302618 5 1 0 -1.915105 -1.270053 0.917786 6 1 0 -1.915565 1.269373 0.917823 7 1 0 -0.170729 2.453866 -0.324081 8 1 0 -0.169906 -2.453894 -0.324204 9 6 0 1.273767 0.760958 0.156816 10 1 0 2.086837 1.174155 -0.485190 11 1 0 1.388610 1.173323 1.186851 12 6 0 1.273971 -0.760572 0.156884 13 1 0 2.087249 -1.173611 -0.484965 14 1 0 1.388804 -1.172799 1.186979 15 1 0 -0.167705 1.096967 -1.529751 16 1 0 -0.167270 -1.096909 -1.529771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479654 0.000000 3 C 2.409837 2.693506 0.000000 4 C 1.343214 2.409843 1.479651 0.000000 5 H 1.096899 2.232608 3.438675 2.148065 0.000000 6 H 2.148064 3.438680 2.232611 1.096900 2.539426 7 H 3.359847 3.802476 1.113446 2.167122 4.295655 8 H 2.167120 1.113449 3.802482 3.359851 2.447394 9 C 2.890016 2.609490 1.646653 2.511691 3.856551 10 H 3.878386 3.366780 2.238788 3.447995 4.894695 11 H 3.324640 3.368490 2.242183 2.811024 4.117889 12 C 2.511621 1.646587 2.609555 2.890003 3.317944 13 H 3.447964 2.238750 3.366959 3.878447 4.242151 14 H 2.810860 2.242141 3.368448 3.324491 3.316284 15 H 2.760160 2.675878 1.118474 2.161387 3.827091 16 H 2.161390 1.118476 2.675833 2.760146 3.012548 6 7 8 9 10 6 H 0.000000 7 H 2.447407 0.000000 8 H 4.295657 4.907760 0.000000 9 C 3.318050 2.276789 3.556803 0.000000 10 H 4.242256 2.600043 4.275693 1.115341 0.000000 11 H 3.316500 2.520763 4.227169 1.115440 1.811972 12 C 3.856533 3.556838 2.276745 1.521530 2.194579 13 H 4.894742 4.275855 2.599946 2.194582 2.347766 14 H 4.117706 4.227073 2.520805 2.194057 2.965062 15 H 3.012534 1.815166 3.749928 2.243937 2.485966 16 H 3.827081 3.749894 1.815161 2.893585 3.365989 11 12 13 14 15 11 H 0.000000 12 C 2.194065 0.000000 13 H 2.964989 1.115344 0.000000 14 H 2.346121 1.115443 1.811966 0.000000 15 H 3.131752 2.893720 3.366291 3.867192 0.000000 16 H 3.867137 2.243904 2.486033 3.131750 2.193876 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6471831 4.4558112 2.6897790 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7864749589 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.933545053877E-02 A.U. after 10 cycles Convg = 0.5847D-08 -V/T = 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.72D-01 Max=3.16D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.06D-02 Max=1.72D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.71D-03 Max=1.90D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.30D-04 Max=1.66D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.78D-05 Max=3.63D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.06D-06 Max=2.60D-05 LinEq1: Iter= 6 NonCon= 43 RMS=6.43D-07 Max=2.87D-06 LinEq1: Iter= 7 NonCon= 3 RMS=7.68D-08 Max=3.42D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.96D-09 Max=3.94D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004172631 0.000935813 0.001945935 2 6 0.043914412 0.015760031 0.022196056 3 6 0.043934484 -0.015754034 0.022197051 4 6 0.004177412 -0.000935188 0.001945491 5 1 -0.001918495 -0.001096811 -0.003823793 6 1 -0.001918207 0.001096518 -0.003823829 7 1 0.002370764 -0.000979208 0.001659682 8 1 0.002369843 0.000979472 0.001659723 9 6 -0.046802768 0.007530753 -0.022203264 10 1 -0.000905599 -0.001502227 0.000093712 11 1 -0.000719710 -0.001673199 -0.000937149 12 6 -0.046784360 -0.007537609 -0.022203067 13 1 -0.000905383 0.001503212 0.000093305 14 1 -0.000719754 0.001672510 -0.000937441 15 1 -0.000132784 0.000731096 0.001068844 16 1 -0.000132488 -0.000731129 0.001068746 ------------------------------------------------------------------- Cartesian Forces: Max 0.046802768 RMS 0.015096378 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 3.24258 # 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 -1.230244 -0.671496 0.303227 2 6 0 -0.129087 -1.341369 -0.431818 3 6 0 -0.129567 1.341362 -0.431783 4 6 0 -1.230482 0.671082 0.303248 5 1 0 -1.923722 -1.274973 0.900783 6 1 0 -1.924180 1.274292 0.900820 7 1 0 -0.160270 2.449877 -0.316468 8 1 0 -0.159451 -2.449904 -0.316591 9 6 0 1.257393 0.763302 0.148947 10 1 0 2.082733 1.167776 -0.485322 11 1 0 1.385286 1.166066 1.182947 12 6 0 1.257604 -0.762918 0.149015 13 1 0 2.083146 -1.167228 -0.485099 14 1 0 1.385481 -1.165545 1.183074 15 1 0 -0.167955 1.100275 -1.525174 16 1 0 -0.167519 -1.100218 -1.525195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483768 0.000000 3 C 2.409009 2.682731 0.000000 4 C 1.342578 2.409015 1.483766 0.000000 5 H 1.096435 2.236279 3.440920 2.150525 0.000000 6 H 2.150524 3.440924 2.236284 1.096435 2.549264 7 H 3.357355 3.793128 1.114919 2.166452 4.297204 8 H 2.166450 1.114921 3.793134 3.357360 2.444404 9 C 2.875897 2.586360 1.610919 2.494361 3.852183 10 H 3.870471 3.345268 2.219745 3.441793 4.892851 11 H 3.315349 3.344850 2.221005 2.803770 4.121628 12 C 2.494299 1.610865 2.586420 2.875886 3.308805 13 H 3.441767 2.219716 3.345439 3.870530 4.241139 14 H 2.803610 2.220969 3.344804 3.315201 3.323023 15 H 2.758746 2.675550 1.120313 2.157846 3.822275 16 H 2.157850 1.120314 2.675501 2.758732 3.000026 6 7 8 9 10 6 H 0.000000 7 H 2.444416 0.000000 8 H 4.297207 4.899781 0.000000 9 C 3.308902 2.251869 3.542438 0.000000 10 H 4.241236 2.589084 4.259515 1.116728 0.000000 11 H 3.323233 2.507022 4.208333 1.117019 1.808192 12 C 3.852166 3.542470 2.251834 1.526220 2.193354 13 H 4.892897 4.259671 2.588995 2.193360 2.335004 14 H 4.121447 4.208236 2.507068 2.192322 2.951965 15 H 3.000009 1.811754 3.750269 2.224376 2.480210 16 H 3.822264 3.750233 1.811750 2.881984 3.359876 11 12 13 14 15 11 H 0.000000 12 C 2.192327 0.000000 13 H 2.951889 1.116730 0.000000 14 H 2.331611 1.117022 1.808187 0.000000 15 H 3.122628 2.882120 3.360175 3.857682 0.000000 16 H 3.857626 2.224349 2.480278 3.122626 2.200494 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6784290 4.5162229 2.7108830 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1141503703 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.225096215127E-02 A.U. after 10 cycles Convg = 0.5371D-08 -V/T = 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.71D-01 Max=3.15D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.04D-02 Max=1.65D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.68D-03 Max=1.88D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.25D-04 Max=1.37D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.62D-05 Max=3.44D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.90D-06 Max=2.66D-05 LinEq1: Iter= 6 NonCon= 41 RMS=6.09D-07 Max=2.70D-06 LinEq1: Iter= 7 NonCon= 3 RMS=7.19D-08 Max=3.19D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.61D-09 Max=2.83D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004007850 0.000620026 0.001388810 2 6 0.034322609 0.011817726 0.018758773 3 6 0.034342259 -0.011815492 0.018761304 4 6 0.004012850 -0.000619522 0.001388502 5 1 -0.001729689 -0.000962893 -0.003644628 6 1 -0.001729309 0.000962717 -0.003644709 7 1 0.002165626 -0.000750447 0.001643928 8 1 0.002164718 0.000750576 0.001643945 9 6 -0.037161332 0.004406607 -0.018218699 10 1 -0.000921478 -0.001303258 -0.000099350 11 1 -0.000715057 -0.001509671 -0.000818455 12 6 -0.037143923 -0.004409777 -0.018217437 13 1 -0.000921158 0.001304286 -0.000099765 14 1 -0.000714881 0.001509220 -0.000818643 15 1 0.000010404 0.000731827 0.000988324 16 1 0.000010512 -0.000731925 0.000988102 ------------------------------------------------------------------- Cartesian Forces: Max 0.037161332 RMS 0.011994820 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 3.49198 # 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 -1.228323 -0.671223 0.303745 2 6 0 -0.114426 -1.336567 -0.423330 3 6 0 -0.114897 1.336560 -0.423293 4 6 0 -1.228560 0.670810 0.303766 5 1 0 -1.933973 -1.280495 0.879991 6 1 0 -1.934429 1.279813 0.880027 7 1 0 -0.148165 2.446252 -0.306629 8 1 0 -0.147351 -2.446279 -0.306752 9 6 0 1.241382 0.764747 0.140881 10 1 0 2.077650 1.160825 -0.486623 11 1 0 1.381384 1.157765 1.178745 12 6 0 1.241601 -0.764363 0.140950 13 1 0 2.078065 -1.160270 -0.486402 14 1 0 1.381580 -1.157246 1.178871 15 1 0 -0.167728 1.104810 -1.519926 16 1 0 -0.167292 -1.104754 -1.519948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487308 0.000000 3 C 2.408215 2.673127 0.000000 4 C 1.342034 2.408220 1.487307 0.000000 5 H 1.095998 2.238870 3.443337 2.153424 0.000000 6 H 2.153423 3.443340 2.238876 1.095999 2.560308 7 H 3.355288 3.784769 1.116304 2.166109 4.299514 8 H 2.166110 1.116305 3.784773 3.355293 2.441194 9 C 2.861464 2.563604 1.576311 2.477088 3.848659 10 H 3.861418 3.323578 2.200490 3.434509 4.890890 11 H 3.304753 3.320509 2.199397 2.795446 4.126252 12 C 2.477036 1.576274 2.563657 2.861455 3.301037 13 H 3.434488 2.200473 3.323737 3.861475 4.240040 14 H 2.795292 2.199372 3.320458 3.304606 3.331278 15 H 2.757704 2.676879 1.122097 2.153966 3.816923 16 H 2.153972 1.122098 2.676829 2.757689 2.985256 6 7 8 9 10 6 H 0.000000 7 H 2.441204 0.000000 8 H 4.299518 4.892532 0.000000 9 C 3.301122 2.226784 3.526988 0.000000 10 H 4.240127 2.576621 4.241956 1.118027 0.000000 11 H 3.331477 2.491195 4.187227 1.118582 1.805061 12 C 3.848644 3.527014 2.226762 1.529109 2.190702 13 H 4.890935 4.242101 2.576543 2.190710 2.321095 14 H 4.126073 4.187126 2.491247 2.188866 2.937999 15 H 2.985236 1.808850 3.752658 2.204430 2.472362 16 H 3.816912 3.752620 1.808848 2.870147 3.352667 11 12 13 14 15 11 H 0.000000 12 C 2.188866 0.000000 13 H 2.937919 1.118028 0.000000 14 H 2.315011 1.118584 1.805058 0.000000 15 H 3.112133 2.870283 3.352961 3.847175 0.000000 16 H 3.847120 2.204411 2.472434 3.112134 2.209564 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7108040 4.5780423 2.7316157 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4543028023 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.310099955669E-02 A.U. after 10 cycles Convg = 0.4930D-08 -V/T = 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.70D-01 Max=3.14D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=1.58D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.67D-03 Max=1.86D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.23D-04 Max=1.76D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.49D-05 Max=3.28D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.77D-06 Max=2.40D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.83D-07 Max=2.37D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.78D-08 Max=2.83D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.28D-09 Max=2.86D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003311424 0.000317528 0.000742993 2 6 0.022363848 0.006677177 0.014076138 3 6 0.022379472 -0.006678013 0.014079015 4 6 0.003316445 -0.000317364 0.000742936 5 1 -0.001481779 -0.000727779 -0.003281687 6 1 -0.001481280 0.000727722 -0.003281779 7 1 0.001793358 -0.000441192 0.001573018 8 1 0.001792570 0.000441216 0.001573034 9 6 -0.024711217 0.001083108 -0.013025806 10 1 -0.000787476 -0.001011649 -0.000270430 11 1 -0.000554339 -0.001243171 -0.000624753 12 6 -0.024698190 -0.001083105 -0.013024591 13 1 -0.000787121 0.001012704 -0.000270821 14 1 -0.000554006 0.001243021 -0.000624883 15 1 0.000049162 0.000779454 0.000808948 16 1 0.000049129 -0.000779659 0.000808667 ------------------------------------------------------------------- Cartesian Forces: Max 0.024711217 RMS 0.008063934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24926 NET REACTION COORDINATE UP TO THIS POINT = 3.74124 # 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 -1.226090 -0.670999 0.303927 2 6 0 -0.101193 -1.333463 -0.413816 3 6 0 -0.101653 1.333456 -0.413778 4 6 0 -1.226322 0.670586 0.303948 5 1 0 -1.948321 -1.286726 0.851526 6 1 0 -1.948772 1.286043 0.851562 7 1 0 -0.133371 2.443828 -0.291591 8 1 0 -0.132564 -2.443854 -0.291713 9 6 0 1.226675 0.764554 0.132478 10 1 0 2.071571 1.153061 -0.490217 11 1 0 1.377740 1.147695 1.174125 12 6 0 1.226903 -0.764169 0.132548 13 1 0 2.071990 -1.152496 -0.490000 14 1 0 1.377940 -1.147175 1.174250 15 1 0 -0.167643 1.113106 -1.513702 16 1 0 -0.167207 -1.113053 -1.513726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489768 0.000000 3 C 2.407758 2.666919 0.000000 4 C 1.341585 2.407762 1.489768 0.000000 5 H 1.095720 2.239455 3.446234 2.156895 0.000000 6 H 2.156893 3.446237 2.239460 1.095720 2.572769 7 H 3.354224 3.779405 1.117525 2.166470 4.303230 8 H 2.166472 1.117525 3.779408 3.354230 2.437810 9 C 2.847150 2.542311 1.544830 2.460778 3.847776 10 H 3.851289 3.302960 2.182038 3.426307 4.890028 11 H 3.293148 3.296202 2.178198 2.786751 4.134387 12 C 2.460737 1.544813 2.542353 2.847141 3.297278 13 H 3.426294 2.182035 3.303102 3.851343 4.240355 14 H 2.786607 2.178185 3.296142 3.293001 3.344793 15 H 2.758100 2.683257 1.123718 2.149530 3.811078 16 H 2.149537 1.123718 2.683205 2.758085 2.965965 6 7 8 9 10 6 H 0.000000 7 H 2.437815 0.000000 8 H 4.303235 4.887682 0.000000 9 C 3.297347 2.202163 3.510179 0.000000 10 H 4.240426 2.562675 4.223200 1.119168 0.000000 11 H 3.344977 2.472194 4.162803 1.120110 1.803182 12 C 3.847760 3.510197 2.202156 1.528723 2.185651 13 H 4.890070 4.223331 2.562612 2.185661 2.305557 14 H 4.134209 4.162697 2.472256 2.182401 2.922783 15 H 2.965940 1.807083 3.761177 2.185296 2.462356 16 H 3.811066 3.761138 1.807083 2.859774 3.345889 11 12 13 14 15 11 H 0.000000 12 C 2.182397 0.000000 13 H 2.922699 1.119167 0.000000 14 H 2.294869 1.120111 1.803181 0.000000 15 H 3.100616 2.859905 3.346172 3.837027 0.000000 16 H 3.836976 2.185287 2.462432 3.100622 2.226159 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7428036 4.6390845 2.7499027 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7888385437 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.639433349073E-02 A.U. after 10 cycles Convg = 0.5212D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.70D-01 Max=3.14D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=1.56D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.66D-03 Max=1.81D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.22D-04 Max=1.87D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.41D-05 Max=3.15D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.70D-06 Max=2.45D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.67D-07 Max=2.62D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.52D-08 Max=2.70D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.06D-09 Max=2.54D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001736501 -0.000000805 -0.000098454 2 6 0.009227696 0.000778199 0.008496722 3 6 0.009235105 -0.000780382 0.008498184 4 6 0.001740860 0.000000333 -0.000098116 5 1 -0.001090543 -0.000300075 -0.002596529 6 1 -0.001089940 0.000300112 -0.002596557 7 1 0.001163476 -0.000083011 0.001406920 8 1 0.001163013 0.000082995 0.001407004 9 6 -0.010352349 -0.001474318 -0.006990224 10 1 -0.000478618 -0.000587708 -0.000382932 11 1 -0.000179839 -0.000810876 -0.000380596 12 6 -0.010347325 0.001476215 -0.006990462 13 1 -0.000478399 0.000588638 -0.000383282 14 1 -0.000179502 0.000811014 -0.000380743 15 1 -0.000035038 0.000889772 0.000544643 16 1 -0.000035098 -0.000890103 0.000544423 ------------------------------------------------------------------- Cartesian Forces: Max 0.010352349 RMS 0.003726216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24807 NET REACTION COORDINATE UP TO THIS POINT = 3.98931 # 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 -1.224948 -0.670851 0.302194 2 6 0 -0.093176 -1.336434 -0.402200 3 6 0 -0.093629 1.336423 -0.402161 4 6 0 -1.225174 0.670437 0.302216 5 1 0 -1.971797 -1.290931 0.811010 6 1 0 -1.972236 1.290247 0.811047 7 1 0 -0.117667 2.445906 -0.262856 8 1 0 -0.116864 -2.445935 -0.262974 9 6 0 1.218611 0.762105 0.124183 10 1 0 2.065806 1.146183 -0.499455 11 1 0 1.380502 1.136946 1.168535 12 6 0 1.218842 -0.761716 0.124251 13 1 0 2.066226 -1.145603 -0.499246 14 1 0 1.380707 -1.136421 1.168656 15 1 0 -0.170008 1.134459 -1.505984 16 1 0 -0.169572 -1.134414 -1.506011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489993 0.000000 3 C 2.409388 2.672857 0.000000 4 C 1.341288 2.409389 1.489993 0.000000 5 H 1.095982 2.236776 3.449969 2.159463 0.000000 6 H 2.159462 3.449970 2.236777 1.095982 2.581178 7 H 3.355523 3.784986 1.118453 2.167526 4.307545 8 H 2.167530 1.118453 3.784989 3.355527 2.434800 9 C 2.838315 2.530164 1.526058 2.451975 3.855567 10 H 3.843608 3.291512 2.169981 3.420462 4.894802 11 H 3.287407 3.279717 2.163316 2.785261 4.154554 12 C 2.451944 1.526054 2.530193 2.838300 3.306340 13 H 3.420456 2.169989 3.291633 3.843651 4.247767 14 H 2.785130 2.163313 3.279648 3.287258 3.375066 15 H 2.764336 2.707315 1.124744 2.144360 3.807548 16 H 2.144368 1.124744 2.707266 2.764321 2.939575 6 7 8 9 10 6 H 0.000000 7 H 2.434799 0.000000 8 H 4.307549 4.891841 0.000000 9 C 3.306391 2.184176 3.496413 0.000000 10 H 4.247818 2.552021 4.209903 1.119902 0.000000 11 H 3.375226 2.450870 4.138641 1.121332 1.803307 12 C 3.855544 3.496419 2.184180 1.523821 2.178632 13 H 4.894835 4.210013 2.551973 2.178638 2.291786 14 H 4.154375 4.138529 2.450940 2.172925 2.908992 15 H 2.939546 1.807762 3.790398 2.173558 2.451959 16 H 3.807537 3.790359 1.807763 2.860310 3.348312 11 12 13 14 15 11 H 0.000000 12 C 2.172920 0.000000 13 H 2.908907 1.119901 0.000000 14 H 2.273367 1.121332 1.803307 0.000000 15 H 3.091462 2.860428 3.348574 3.836054 0.000000 16 H 3.836014 2.173557 2.452039 3.091474 2.268873 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7610876 4.6802548 2.7535335 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9772361744 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.789243750472E-02 A.U. after 10 cycles Convg = 0.5014D-08 -V/T = 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.70D-01 Max=3.15D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=1.55D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.66D-03 Max=1.71D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.24D-04 Max=1.71D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.42D-05 Max=3.11D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.70D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.65D-07 Max=2.54D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.51D-08 Max=2.80D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.11D-09 Max=2.51D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000624967 -0.000264860 -0.001177242 2 6 0.001010961 -0.002914396 0.004428984 3 6 0.001011425 0.002913092 0.004428550 4 6 -0.000622585 0.000263768 -0.001176593 5 1 -0.000407862 0.000294348 -0.001507652 6 1 -0.000407382 -0.000294249 -0.001507484 7 1 0.000359571 0.000064299 0.001101955 8 1 0.000359550 -0.000064280 0.001102195 9 6 -0.000393322 -0.000960609 -0.002596351 10 1 -0.000138992 -0.000136365 -0.000390256 11 1 0.000306864 -0.000264986 -0.000223124 12 6 -0.000393949 0.000962611 -0.002597828 13 1 -0.000139058 0.000136817 -0.000390584 14 1 0.000307035 0.000265186 -0.000223314 15 1 -0.000113692 0.000974976 0.000364391 16 1 -0.000113595 -0.000975350 0.000364355 ------------------------------------------------------------------- Cartesian Forces: Max 0.004428984 RMS 0.001356618 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23862 NET REACTION COORDINATE UP TO THIS POINT = 4.22794 # 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 -1.227469 -0.670701 0.296920 2 6 0 -0.091458 -1.345185 -0.389991 3 6 0 -0.091911 1.345171 -0.389953 4 6 0 -1.227690 0.670284 0.296944 5 1 0 -1.993473 -1.288384 0.779357 6 1 0 -1.993900 1.287696 0.779400 7 1 0 -0.110962 2.451882 -0.225532 8 1 0 -0.110157 -2.451912 -0.225641 9 6 0 1.219976 0.760935 0.117853 10 1 0 2.062270 1.143793 -0.513762 11 1 0 1.395386 1.132073 1.161841 12 6 0 1.220206 -0.760540 0.117917 13 1 0 2.062687 -1.143202 -0.513565 14 1 0 1.395597 -1.131543 1.161957 15 1 0 -0.173107 1.167377 -1.497844 16 1 0 -0.172667 -1.167344 -1.497873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489059 0.000000 3 C 2.413510 2.690357 0.000000 4 C 1.340985 2.413508 1.489058 0.000000 5 H 1.095919 2.233441 3.452367 2.157667 0.000000 6 H 2.157666 3.452365 2.233439 1.095919 2.576080 7 H 3.357092 3.800677 1.119020 2.166599 4.306186 8 H 2.166603 1.119019 3.800681 3.357095 2.431193 9 C 2.841063 2.532491 1.523237 2.455883 3.868275 10 H 3.843433 3.293763 2.167113 3.421299 4.902722 11 H 3.298099 3.279588 2.159984 2.800326 4.182018 12 C 2.455856 1.523235 2.532510 2.841039 3.323229 13 H 3.421297 2.167120 3.293870 3.843467 4.259714 14 H 2.800204 2.159981 3.279515 3.297948 3.414203 15 H 2.776939 2.747176 1.125001 2.140213 3.811842 16 H 2.140221 1.125000 2.747133 2.776926 2.918178 6 7 8 9 10 6 H 0.000000 7 H 2.431187 0.000000 8 H 4.306189 4.903794 0.000000 9 C 3.323270 2.179131 3.494228 0.000000 10 H 4.259752 2.552863 4.210884 1.120257 0.000000 11 H 3.414344 2.436347 4.127556 1.121794 1.803473 12 C 3.868244 3.494227 2.179137 1.521475 2.175908 13 H 4.902746 4.210979 2.552817 2.175911 2.286995 14 H 4.181837 4.127442 2.436411 2.168517 2.903384 15 H 2.918151 1.809031 3.836889 2.171718 2.442516 16 H 3.811834 3.836854 1.809032 2.875463 3.362256 11 12 13 14 15 11 H 0.000000 12 C 2.168513 0.000000 13 H 2.903300 1.120256 0.000000 14 H 2.263616 1.121794 1.803474 0.000000 15 H 3.087935 2.875565 3.362493 3.849728 0.000000 16 H 3.849699 2.171719 2.442591 3.087949 2.334721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7545697 4.6840617 2.7367168 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9134027791 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.874173577441E-02 A.U. after 10 cycles Convg = 0.4676D-08 -V/T = 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.70D-01 Max=3.16D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=1.55D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.67D-03 Max=1.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.26D-04 Max=1.64D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.47D-05 Max=3.14D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.73D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.69D-07 Max=2.60D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.59D-08 Max=2.77D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.21D-09 Max=2.95D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001093694 -0.000126897 -0.001666667 2 6 0.000283888 -0.002619491 0.003403252 3 6 0.000283717 0.002618810 0.003402844 4 6 -0.001092666 0.000126155 -0.001666223 5 1 -0.000229757 0.000238404 -0.000741791 6 1 -0.000229573 -0.000238342 -0.000741602 7 1 0.000097742 -0.000061579 0.000858927 8 1 0.000097749 0.000061662 0.000859151 9 6 0.000680630 -0.000070194 -0.001647200 10 1 -0.000111129 -0.000046684 -0.000345094 11 1 0.000406071 -0.000083901 -0.000221052 12 6 0.000680463 0.000071453 -0.001648296 13 1 -0.000111232 0.000046864 -0.000345352 14 1 0.000406208 0.000084032 -0.000221214 15 1 -0.000034297 0.000864226 0.000360121 16 1 -0.000034120 -0.000864517 0.000360196 ------------------------------------------------------------------- Cartesian Forces: Max 0.003403252 RMS 0.001086588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24683 NET REACTION COORDINATE UP TO THIS POINT = 4.47477 # 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 -1.231228 -0.670487 0.290167 2 6 0 -0.090420 -1.354274 -0.377421 3 6 0 -0.090874 1.354258 -0.377385 4 6 0 -1.231446 0.670069 0.290192 5 1 0 -2.010641 -1.284623 0.755733 6 1 0 -2.011061 1.283932 0.755781 7 1 0 -0.107470 2.457222 -0.186580 8 1 0 -0.106662 -2.457254 -0.186680 9 6 0 1.222711 0.760621 0.112032 10 1 0 2.058202 1.142013 -0.530056 11 1 0 1.414235 1.129608 1.154198 12 6 0 1.222940 -0.760223 0.112092 13 1 0 2.058618 -1.141416 -0.529871 14 1 0 1.414453 -1.129074 1.154309 15 1 0 -0.174402 1.202847 -1.489149 16 1 0 -0.173954 -1.202823 -1.489179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488180 0.000000 3 C 2.417773 2.708531 0.000000 4 C 1.340556 2.417770 1.488179 0.000000 5 H 1.096084 2.230726 3.454440 2.155155 0.000000 6 H 2.155154 3.454437 2.230724 1.096084 2.568555 7 H 3.357482 3.816309 1.119470 2.164382 4.302490 8 H 2.164386 1.119469 3.816312 3.357483 2.426591 9 C 2.846334 2.537056 1.522313 2.462281 3.879683 10 H 3.844252 3.297168 2.164921 3.423058 4.908900 11 H 3.314419 3.283217 2.159066 2.820871 4.209165 12 C 2.462256 1.522312 2.537070 2.846307 3.338461 13 H 3.423057 2.164927 3.297264 3.844281 4.269913 14 H 2.820758 2.159063 3.283143 3.314271 3.451714 15 H 2.791456 2.789598 1.125132 2.137112 3.820835 16 H 2.137120 1.125131 2.789561 2.791446 2.901679 6 7 8 9 10 6 H 0.000000 7 H 2.426585 0.000000 8 H 4.302492 4.914476 0.000000 9 C 3.338495 2.176466 3.494450 0.000000 10 H 4.269944 2.556929 4.214174 1.120617 0.000000 11 H 3.451841 2.424011 4.120274 1.122027 1.803208 12 C 3.879648 3.494445 2.176470 1.520844 2.174515 13 H 4.908920 4.214259 2.556882 2.174517 2.283429 14 H 4.208986 4.120164 2.424068 2.166576 2.899885 15 H 2.901655 1.809592 3.885531 2.170546 2.430655 16 H 3.820832 3.885501 1.809593 2.893037 3.376491 11 12 13 14 15 11 H 0.000000 12 C 2.166573 0.000000 13 H 2.899805 1.120616 0.000000 14 H 2.258682 1.122027 1.803209 0.000000 15 H 3.084869 2.893127 3.376709 3.866547 0.000000 16 H 3.866526 2.170548 2.430724 3.084883 2.405670 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7438361 4.6810068 2.7170417 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8073909535 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.941147471727E-02 A.U. after 10 cycles Convg = 0.4420D-08 -V/T = 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.70D-01 Max=3.17D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=1.62D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.68D-03 Max=1.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.28D-04 Max=1.59D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.51D-05 Max=3.16D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.74D-06 Max=2.52D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.72D-07 Max=2.63D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.63D-08 Max=2.70D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.25D-09 Max=3.15D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000852900 -0.000067140 -0.001507015 2 6 0.000181530 -0.002029947 0.002665144 3 6 0.000181170 0.002029558 0.002664879 4 6 -0.000852515 0.000066815 -0.001506825 5 1 -0.000185581 0.000134403 -0.000469268 6 1 -0.000185506 -0.000134385 -0.000469181 7 1 0.000058096 -0.000129014 0.000675384 8 1 0.000058060 0.000129112 0.000675525 9 6 0.000583192 0.000009599 -0.001232420 10 1 -0.000119633 -0.000045822 -0.000270238 11 1 0.000337638 -0.000056968 -0.000215058 12 6 0.000583327 -0.000008998 -0.001233205 13 1 -0.000119715 0.000045924 -0.000270415 14 1 0.000337766 0.000057048 -0.000215200 15 1 -0.000002552 0.000712590 0.000353901 16 1 -0.000002375 -0.000712777 0.000353992 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665144 RMS 0.000860058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 4.72414 # 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 -1.234999 -0.670261 0.283040 2 6 0 -0.089452 -1.363246 -0.364770 3 6 0 -0.089908 1.363229 -0.364736 4 6 0 -1.235215 0.669842 0.283065 5 1 0 -2.026119 -1.280998 0.733926 6 1 0 -2.026535 1.280304 0.733976 7 1 0 -0.104367 2.461646 -0.146820 8 1 0 -0.103558 -2.461679 -0.146912 9 6 0 1.225385 0.760368 0.106301 10 1 0 2.053609 1.140116 -0.546681 11 1 0 1.433491 1.127536 1.146119 12 6 0 1.225615 -0.759967 0.106358 13 1 0 2.054024 -1.139515 -0.546506 14 1 0 1.433716 -1.126998 1.146226 15 1 0 -0.175159 1.239612 -1.479899 16 1 0 -0.174702 -1.239596 -1.479930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487334 0.000000 3 C 2.421968 2.726475 0.000000 4 C 1.340103 2.421964 1.487333 0.000000 5 H 1.096435 2.228133 3.456575 2.152808 0.000000 6 H 2.152806 3.456572 2.228131 1.096435 2.561302 7 H 3.357372 3.831126 1.119918 2.161986 4.298398 8 H 2.161989 1.119917 3.831129 3.357372 2.422009 9 C 2.851565 2.541740 1.521615 2.468601 3.890163 10 H 3.844586 3.300398 2.162765 3.424325 4.913851 11 H 3.331338 3.287269 2.158466 2.841890 4.235545 12 C 2.468579 1.521614 2.541750 2.851537 3.352476 13 H 3.424327 2.162770 3.300487 3.844614 4.278679 14 H 2.841784 2.158463 3.287197 3.331197 3.487717 15 H 2.806925 2.832972 1.125228 2.134573 3.831521 16 H 2.134580 1.125228 2.832939 2.806918 2.886281 6 7 8 9 10 6 H 0.000000 7 H 2.422003 0.000000 8 H 4.298399 4.923325 0.000000 9 C 3.352505 2.174088 3.494537 0.000000 10 H 4.278704 2.561873 4.217358 1.120960 0.000000 11 H 3.487833 2.411752 4.113017 1.122204 1.802852 12 C 3.890127 3.494530 2.174091 1.520334 2.173097 13 H 4.913870 4.217435 2.561826 2.173098 2.279631 14 H 4.235373 4.112910 2.411802 2.164946 2.896551 15 H 2.886259 1.809829 3.934658 2.169615 2.418306 16 H 3.831521 3.934630 1.809830 2.911395 3.391069 11 12 13 14 15 11 H 0.000000 12 C 2.164944 0.000000 13 H 2.896474 1.120959 0.000000 14 H 2.254533 1.122204 1.802853 0.000000 15 H 3.081605 2.911477 3.391272 3.884051 0.000000 16 H 3.884035 2.169617 2.418370 3.081619 2.479208 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7322853 4.6779136 2.6978319 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7000903664 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.993630026957E-02 A.U. after 10 cycles Convg = 0.4045D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.71D-01 Max=3.18D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=1.68D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.70D-03 Max=1.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.30D-04 Max=1.54D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.55D-05 Max=3.17D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.75D-06 Max=2.50D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.73D-07 Max=2.65D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.66D-08 Max=2.63D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.27D-09 Max=3.29D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000598562 -0.000069203 -0.001199512 2 6 0.000125114 -0.001564801 0.002020490 3 6 0.000124726 0.001564593 0.002020320 4 6 -0.000598489 0.000069078 -0.001199519 5 1 -0.000119277 0.000100028 -0.000351232 6 1 -0.000119245 -0.000100020 -0.000351214 7 1 0.000041390 -0.000176256 0.000509749 8 1 0.000041329 0.000176338 0.000509828 9 6 0.000405690 0.000032682 -0.000940299 10 1 -0.000109713 -0.000039594 -0.000194890 11 1 0.000249662 -0.000047555 -0.000190413 12 6 0.000405922 -0.000032440 -0.000940852 13 1 -0.000109780 0.000039655 -0.000195009 14 1 0.000249765 0.000047602 -0.000190538 15 1 0.000005659 0.000571049 0.000346508 16 1 0.000005808 -0.000571157 0.000346584 ------------------------------------------------------------------- Cartesian Forces: Max 0.002020490 RMS 0.000659459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 4.97360 # 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 -1.238493 -0.670036 0.275807 2 6 0 -0.088518 -1.372176 -0.352147 3 6 0 -0.088976 1.372158 -0.352114 4 6 0 -1.238709 0.669616 0.275833 5 1 0 -2.040566 -1.277464 0.712522 6 1 0 -2.040979 1.276766 0.712571 7 1 0 -0.101394 2.465220 -0.106619 8 1 0 -0.100584 -2.465254 -0.106706 9 6 0 1.227800 0.760137 0.100575 10 1 0 2.048729 1.138244 -0.563022 11 1 0 1.452228 1.125466 1.137835 12 6 0 1.228032 -0.759735 0.100629 13 1 0 2.049143 -1.137640 -0.562858 14 1 0 1.452461 -1.124926 1.137938 15 1 0 -0.175831 1.277413 -1.470051 16 1 0 -0.175364 -1.277401 -1.470082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486530 0.000000 3 C 2.426156 2.744334 0.000000 4 C 1.339652 2.426152 1.486529 0.000000 5 H 1.096817 2.225529 3.458706 2.150533 0.000000 6 H 2.150532 3.458703 2.225527 1.096818 2.554230 7 H 3.356945 3.845265 1.120361 2.159618 4.294073 8 H 2.159621 1.120360 3.845269 3.356945 2.417749 9 C 2.856344 2.546450 1.520984 2.474384 3.899809 10 H 3.844391 3.303710 2.160782 3.424988 4.917824 11 H 3.347670 3.291224 2.157803 2.862165 4.260818 12 C 2.474364 1.520984 2.546458 2.856318 3.365440 13 H 3.424991 2.160787 3.303793 3.844418 4.286241 14 H 2.862067 2.157799 3.291155 3.347537 3.522141 15 H 2.823089 2.877091 1.125303 2.132425 3.842948 16 H 2.132432 1.125302 2.877061 2.823083 2.871017 6 7 8 9 10 6 H 0.000000 7 H 2.417744 0.000000 8 H 4.294073 4.930475 0.000000 9 C 3.365466 2.171864 3.494384 0.000000 10 H 4.286262 2.567528 4.220542 1.121272 0.000000 11 H 3.522249 2.399447 4.105287 1.122382 1.802468 12 C 3.899775 3.494376 2.171866 1.519872 2.171705 13 H 4.917843 4.220612 2.567482 2.171706 2.275884 14 H 4.260655 4.105184 2.399493 2.163344 2.893223 15 H 2.870996 1.809800 3.983959 2.169014 2.406396 16 H 3.842950 3.983933 1.809801 2.930426 3.406567 11 12 13 14 15 11 H 0.000000 12 C 2.163341 0.000000 13 H 2.893149 1.121272 0.000000 14 H 2.250392 1.122382 1.802469 0.000000 15 H 3.078106 2.930502 3.406757 3.901817 0.000000 16 H 3.901802 2.169016 2.406455 3.078121 2.554814 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7198142 4.6759104 2.6794196 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5957492722 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.103342278389E-01 A.U. after 10 cycles Convg = 0.3986D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.71D-01 Max=3.20D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=1.72D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.71D-03 Max=1.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.31D-04 Max=1.49D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.60D-05 Max=3.19D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.76D-06 Max=2.48D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.75D-07 Max=2.67D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.68D-08 Max=2.55D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.28D-09 Max=3.40D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000391654 -0.000079495 -0.000910508 2 6 0.000078661 -0.001182358 0.001469812 3 6 0.000078323 0.001182251 0.001469708 4 6 -0.000391703 0.000079454 -0.000910613 5 1 -0.000060119 0.000081328 -0.000266646 6 1 -0.000060098 -0.000081324 -0.000266662 7 1 0.000028475 -0.000209938 0.000363699 8 1 0.000028403 0.000209996 0.000363742 9 6 0.000255480 0.000049065 -0.000699983 10 1 -0.000094555 -0.000031854 -0.000132417 11 1 0.000173306 -0.000040032 -0.000161808 12 6 0.000255698 -0.000048988 -0.000700366 13 1 -0.000094612 0.000031891 -0.000132492 14 1 0.000173378 0.000040063 -0.000161914 15 1 0.000010451 0.000441467 0.000338198 16 1 0.000010565 -0.000441525 0.000338252 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469812 RMS 0.000490082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 5.22307 # 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 -1.241682 -0.669816 0.268501 2 6 0 -0.087613 -1.381073 -0.339551 3 6 0 -0.088073 1.381055 -0.339518 4 6 0 -1.241898 0.669395 0.268525 5 1 0 -2.054127 -1.273988 0.691305 6 1 0 -2.054540 1.273288 0.691352 7 1 0 -0.098541 2.467937 -0.066082 8 1 0 -0.097731 -2.467971 -0.066166 9 6 0 1.229943 0.759933 0.094836 10 1 0 2.043608 1.136426 -0.579032 11 1 0 1.470359 1.123347 1.129389 12 6 0 1.230177 -0.759530 0.094886 13 1 0 2.044021 -1.135819 -0.578877 14 1 0 1.470599 -1.122805 1.129487 15 1 0 -0.176466 1.316085 -1.459521 16 1 0 -0.175989 -1.316077 -1.459553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485762 0.000000 3 C 2.430344 2.762128 0.000000 4 C 1.339211 2.430340 1.485762 0.000000 5 H 1.097203 2.222905 3.460811 2.148301 0.000000 6 H 2.148300 3.460809 2.222903 1.097203 2.547276 7 H 3.356219 3.858728 1.120798 2.157308 4.289517 8 H 2.157311 1.120798 3.858733 3.356219 2.413886 9 C 2.860642 2.551187 1.520402 2.479590 3.908673 10 H 3.843689 3.307152 2.158998 3.425058 4.920902 11 H 3.363291 3.295024 2.157038 2.881579 4.284989 12 C 2.479572 1.520402 2.551195 2.860618 3.377430 13 H 3.425063 2.159002 3.307230 3.843716 4.292700 14 H 2.881487 2.157035 3.294958 3.363165 3.555074 15 H 2.839815 2.921796 1.125363 2.130610 3.854885 16 H 2.130616 1.125362 2.921768 2.839809 2.855759 6 7 8 9 10 6 H 0.000000 7 H 2.413881 0.000000 8 H 4.289517 4.935908 0.000000 9 C 3.377454 2.169802 3.493996 0.000000 10 H 4.292717 2.573876 4.223748 1.121559 0.000000 11 H 3.555175 2.387157 4.097051 1.122573 1.802078 12 C 3.908642 3.493987 2.169804 1.519464 2.170365 13 H 4.920922 4.223812 2.573831 2.170366 2.272245 14 H 4.284837 4.096951 2.387199 2.161740 2.889896 15 H 2.855739 1.809560 4.033202 2.168713 2.395050 16 H 3.854887 4.033177 1.809561 2.950015 3.422966 11 12 13 14 15 11 H 0.000000 12 C 2.161738 0.000000 13 H 2.889826 1.121558 0.000000 14 H 2.246152 1.122573 1.802080 0.000000 15 H 3.074351 2.950086 3.423146 3.919690 0.000000 16 H 3.919677 2.168716 2.395105 3.074367 2.632162 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7064584 4.6750984 2.6618020 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4947928709 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.106238751869E-01 A.U. after 10 cycles Convg = 0.4214D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.72D-01 Max=3.22D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=1.75D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.72D-03 Max=1.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.33D-04 Max=1.44D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.64D-05 Max=3.20D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.77D-06 Max=2.46D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.76D-07 Max=2.69D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.49D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.30D-09 Max=3.50D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000235114 -0.000089507 -0.000659342 2 6 0.000040888 -0.000855261 0.001005366 3 6 0.000040619 0.000855205 0.001005309 4 6 -0.000235189 0.000089501 -0.000659452 5 1 -0.000013511 0.000066787 -0.000197316 6 1 -0.000013489 -0.000066783 -0.000197341 7 1 0.000017862 -0.000235177 0.000235547 8 1 0.000017784 0.000235214 0.000235571 9 6 0.000143643 0.000061603 -0.000496207 10 1 -0.000079956 -0.000025269 -0.000081814 11 1 0.000111591 -0.000033086 -0.000135866 12 6 0.000143807 -0.000061592 -0.000496451 13 1 -0.000080008 0.000025288 -0.000081854 14 1 0.000111635 0.000033108 -0.000135952 15 1 0.000014678 0.000322500 0.000329884 16 1 0.000014760 -0.000322532 0.000329918 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005366 RMS 0.000349179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.47253 # 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 -1.244618 -0.669601 0.261118 2 6 0 -0.086733 -1.389871 -0.326949 3 6 0 -0.087196 1.389852 -0.326918 4 6 0 -1.244835 0.669180 0.261141 5 1 0 -2.066937 -1.270588 0.670146 6 1 0 -2.067350 1.269885 0.670190 7 1 0 -0.095813 2.469721 -0.025327 8 1 0 -0.095004 -2.469757 -0.025409 9 6 0 1.231863 0.759754 0.089075 10 1 0 2.038234 1.134655 -0.594814 11 1 0 1.488019 1.121204 1.120751 12 6 0 1.232098 -0.759351 0.089123 13 1 0 2.038647 -1.134046 -0.594669 14 1 0 1.488266 -1.120660 1.120846 15 1 0 -0.177042 1.355334 -1.448210 16 1 0 -0.176554 -1.355328 -1.448243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485029 0.000000 3 C 2.434493 2.779723 0.000000 4 C 1.338781 2.434490 1.485028 0.000000 5 H 1.097587 2.220278 3.462867 2.146121 0.000000 6 H 2.146121 3.462865 2.220276 1.097587 2.540473 7 H 3.355167 3.871371 1.121227 2.155055 4.284731 8 H 2.155057 1.121226 3.871375 3.355167 2.410461 9 C 2.864544 2.555907 1.519865 2.484319 3.916888 10 H 3.842535 3.310660 2.157393 3.424597 4.923184 11 H 3.378351 3.298663 2.156204 2.900301 4.308297 12 C 2.484302 1.519864 2.555914 2.864522 3.388596 13 H 3.424603 2.157396 3.310733 3.842563 4.298165 14 H 2.900214 2.156202 3.298601 3.378234 3.586792 15 H 2.856902 2.966738 1.125416 2.129054 3.867118 16 H 2.129060 1.125415 2.966710 2.856895 2.840475 6 7 8 9 10 6 H 0.000000 7 H 2.410458 0.000000 8 H 4.284732 4.939478 0.000000 9 C 3.388618 2.167902 3.493340 0.000000 10 H 4.298179 2.580867 4.226903 1.121824 0.000000 11 H 3.586887 2.374977 4.088355 1.122773 1.801689 12 C 3.916860 3.493330 2.167903 1.519105 2.169074 13 H 4.923206 4.226962 2.580823 2.169074 2.268701 14 H 4.308155 4.088258 2.375016 2.160151 2.886590 15 H 2.840455 1.809158 4.081962 2.168634 2.384204 16 H 3.867119 4.081937 1.809159 2.969942 3.440006 11 12 13 14 15 11 H 0.000000 12 C 2.160148 0.000000 13 H 2.886522 1.121824 0.000000 14 H 2.241865 1.122773 1.801690 0.000000 15 H 3.070311 2.970010 3.440178 3.937493 0.000000 16 H 3.937480 2.168636 2.384255 3.070327 2.710663 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6925655 4.6752145 2.6449413 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3974223200 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.108213399215E-01 A.U. after 10 cycles Convg = 0.4313D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.72D-01 Max=3.24D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=1.78D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.73D-03 Max=1.69D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.35D-04 Max=1.39D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.68D-05 Max=3.21D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.78D-06 Max=2.44D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.77D-07 Max=2.71D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.45D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.32D-09 Max=3.58D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119968 -0.000098302 -0.000442049 2 6 0.000010518 -0.000574356 0.000614719 3 6 0.000010322 0.000574326 0.000614696 4 6 -0.000120032 0.000098311 -0.000442121 5 1 0.000022753 0.000054902 -0.000139735 6 1 0.000022776 -0.000054896 -0.000139757 7 1 0.000009181 -0.000252450 0.000123735 8 1 0.000009101 0.000252472 0.000123749 9 6 0.000064370 0.000071010 -0.000322300 10 1 -0.000067056 -0.000020030 -0.000040271 11 1 0.000061997 -0.000026862 -0.000113692 12 6 0.000064474 -0.000071025 -0.000322427 13 1 -0.000067099 0.000020037 -0.000040282 14 1 0.000062016 0.000026879 -0.000113755 15 1 0.000018298 0.000213882 0.000319735 16 1 0.000018350 -0.000213897 0.000319755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614719 RMS 0.000234076 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.72200 # 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 -1.247374 -0.669392 0.253655 2 6 0 -0.085871 -1.398478 -0.314300 3 6 0 -0.086336 1.398458 -0.314268 4 6 0 -1.247591 0.668971 0.253676 5 1 0 -2.079138 -1.267295 0.648893 6 1 0 -2.079551 1.266589 0.648934 7 1 0 -0.093216 2.470494 0.015538 8 1 0 -0.092406 -2.470530 0.015457 9 6 0 1.233621 0.759597 0.083284 10 1 0 2.032582 1.132923 -0.610500 11 1 0 1.505389 1.119078 1.111871 12 6 0 1.233857 -0.759192 0.083330 13 1 0 2.032995 -1.132313 -0.610359 14 1 0 1.505640 -1.118530 1.111963 15 1 0 -0.177536 1.394830 -1.436032 16 1 0 -0.177037 -1.394825 -1.436065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484327 0.000000 3 C 2.438555 2.796936 0.000000 4 C 1.338363 2.438552 1.484327 0.000000 5 H 1.097967 2.217671 3.464849 2.144013 0.000000 6 H 2.144012 3.464847 2.217668 1.097968 2.533884 7 H 3.353754 3.883012 1.121641 2.152853 4.279730 8 H 2.152855 1.121641 3.883018 3.353754 2.407513 9 C 2.868165 2.560550 1.519368 2.488707 3.924612 10 H 3.840991 3.314146 2.155939 3.423680 4.924770 11 H 3.393061 3.302144 2.155346 2.918561 4.331046 12 C 2.488691 1.519367 2.560557 2.868145 3.399113 13 H 3.423688 2.155942 3.314218 3.841019 4.302741 14 H 2.918477 2.155343 3.302084 3.392949 3.617624 15 H 2.874127 3.011520 1.125471 2.127676 3.879421 16 H 2.127681 1.125470 3.011492 2.874120 2.825120 6 7 8 9 10 6 H 0.000000 7 H 2.407510 0.000000 8 H 4.279731 4.941024 0.000000 9 C 3.399134 2.166161 3.492373 0.000000 10 H 4.302752 2.588442 4.229926 1.122072 0.000000 11 H 3.617716 2.363008 4.079260 1.122976 1.801301 12 C 3.924586 3.492362 2.166162 1.518789 2.167824 13 H 4.924793 4.229981 2.588398 2.167824 2.265236 14 H 4.330911 4.079164 2.363045 2.158596 2.883329 15 H 2.825100 1.808651 4.129779 2.168687 2.373756 16 H 3.879421 4.129753 1.808652 2.989968 3.457381 11 12 13 14 15 11 H 0.000000 12 C 2.158593 0.000000 13 H 2.883263 1.122072 0.000000 14 H 2.237608 1.122977 1.801302 0.000000 15 H 3.065956 2.990034 3.457547 3.955040 0.000000 16 H 3.955027 2.168689 2.373804 3.065973 2.789655 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6785684 4.6758935 2.6287953 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3037869600 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.109401730925E-01 A.U. after 10 cycles Convg = 0.3887D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.73D-01 Max=3.26D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.03D-02 Max=1.80D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.74D-03 Max=1.69D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.37D-04 Max=1.34D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.73D-05 Max=3.22D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.79D-06 Max=2.43D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.78D-07 Max=2.73D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.39D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.33D-09 Max=3.64D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034007 -0.000106040 -0.000252801 2 6 -0.000014194 -0.000337275 0.000283473 3 6 -0.000014320 0.000337268 0.000283480 4 6 -0.000034056 0.000106051 -0.000252824 5 1 0.000051788 0.000045492 -0.000091148 6 1 0.000051813 -0.000045480 -0.000091160 7 1 0.000002138 -0.000262274 0.000026539 8 1 0.000002055 0.000262278 0.000026549 9 6 0.000007742 0.000078111 -0.000172522 10 1 -0.000055817 -0.000015941 -0.000005185 11 1 0.000021272 -0.000021550 -0.000094871 12 6 0.000007795 -0.000078130 -0.000172539 13 1 -0.000055842 0.000015935 -0.000005179 14 1 0.000021273 0.000021561 -0.000094902 15 1 0.000021166 0.000116320 0.000306545 16 1 0.000021194 -0.000116327 0.000306545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337275 RMS 0.000145829 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 5.97149 # 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 -1.250006 -0.669189 0.246104 2 6 0 -0.085021 -1.406823 -0.301566 3 6 0 -0.085489 1.406804 -0.301533 4 6 0 -1.250224 0.668767 0.246126 5 1 0 -2.090833 -1.264134 0.627423 6 1 0 -2.091245 1.263425 0.627465 7 1 0 -0.090751 2.470197 0.056436 8 1 0 -0.089943 -2.470235 0.056350 9 6 0 1.235266 0.759456 0.077454 10 1 0 2.026623 1.131221 -0.626193 11 1 0 1.522616 1.117001 1.102698 12 6 0 1.235502 -0.759052 0.077504 13 1 0 2.027040 -1.130616 -0.626044 14 1 0 1.522861 -1.116445 1.102797 15 1 0 -0.177930 1.434307 -1.422926 16 1 0 -0.177417 -1.434297 -1.422963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483657 0.000000 3 C 2.442490 2.813627 0.000000 4 C 1.337956 2.442486 1.483656 0.000000 5 H 1.098341 2.215098 3.466738 2.141989 0.000000 6 H 2.141988 3.466735 2.215096 1.098341 2.527559 7 H 3.351954 3.893518 1.122040 2.150700 4.274527 8 H 2.150702 1.122040 3.893524 3.351955 2.405070 9 C 2.871594 2.565070 1.518909 2.492857 3.931961 10 H 3.839098 3.317542 2.154615 3.422357 4.925720 11 H 3.407589 3.305472 2.154496 2.936541 4.353470 12 C 2.492841 1.518909 2.565077 2.871573 3.409109 13 H 3.422366 2.154618 3.317618 3.839130 4.306493 14 H 2.936452 2.154493 3.305407 3.407472 3.647817 15 H 2.891315 3.055831 1.125533 2.126405 3.891621 16 H 2.126411 1.125532 3.055800 2.891306 2.809661 6 7 8 9 10 6 H 0.000000 7 H 2.405067 0.000000 8 H 4.274529 4.940432 0.000000 9 C 3.409131 2.164578 3.491064 0.000000 10 H 4.306503 2.596557 4.232753 1.122307 0.000000 11 H 3.647914 2.351331 4.069822 1.123179 1.800913 12 C 3.931935 3.491051 2.164578 1.518508 2.166608 13 H 4.925747 4.232809 2.596508 2.166608 2.261837 14 H 4.353329 4.069719 2.351369 2.157091 2.880136 15 H 2.809640 1.808088 4.176296 2.168800 2.363620 16 H 3.891618 4.176267 1.808089 3.009898 3.474841 11 12 13 14 15 11 H 0.000000 12 C 2.157089 0.000000 13 H 2.880065 1.122306 0.000000 14 H 2.233446 1.123179 1.800914 0.000000 15 H 3.061261 3.009968 3.475018 3.972191 0.000000 16 H 3.972178 2.168801 2.363669 3.061281 2.868604 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768481 4.6648020 2.6133336 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2139990307 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.109916585648E-01 A.U. after 10 cycles Convg = 0.4282D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.74D-01 Max=3.29D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.03D-02 Max=1.82D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.76D-03 Max=1.70D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.38D-04 Max=1.28D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.77D-05 Max=3.23D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.80D-06 Max=2.41D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.78D-07 Max=2.74D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.32D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.34D-09 Max=3.68D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032328 -0.000112855 -0.000086544 2 6 -0.000034668 -0.000141223 -0.000001105 3 6 -0.000034701 0.000141256 -0.000001086 4 6 0.000032299 0.000112872 -0.000086548 5 1 0.000075535 0.000038187 -0.000049200 6 1 0.000075549 -0.000038162 -0.000049201 7 1 -0.000003526 -0.000265950 -0.000058056 8 1 -0.000003615 0.000265880 -0.000058031 9 6 -0.000033993 0.000083577 -0.000042231 10 1 -0.000045862 -0.000012749 0.000025224 11 1 -0.000013071 -0.000017170 -0.000078630 12 6 -0.000033986 -0.000083533 -0.000042142 13 1 -0.000045816 0.000012713 0.000025203 14 1 -0.000013068 0.000017155 -0.000078561 15 1 0.000023300 0.000030122 0.000290494 16 1 0.000023296 -0.000030120 0.000290413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290494 RMS 0.000098186 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24952 NET REACTION COORDINATE UP TO THIS POINT = 6.22101 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000845 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.111655 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.12265 -6.22101 2 -0.12260 -5.97149 3 -0.12248 -5.72200 4 -0.12228 -5.47253 5 -0.12199 -5.22307 6 -0.12159 -4.97360 7 -0.12107 -4.72414 8 -0.12039 -4.47477 9 -0.11953 -4.22794 10 -0.11805 -3.98931 11 -0.11475 -3.74124 12 -0.10940 -3.49198 13 -0.10232 -3.24258 14 -0.09392 -2.99314 15 -0.08461 -2.74369 16 -0.07475 -2.49425 17 -0.06462 -2.24481 18 -0.05448 -1.99537 19 -0.04452 -1.74594 20 -0.03492 -1.49653 21 -0.02587 -1.24712 22 -0.01757 -0.99771 23 -0.01037 -0.74830 24 -0.00472 -0.49889 25 -0.00116 -0.24948 26 0.00000 0.00000 27 -0.00095 0.24941 28 -0.00328 0.49875 29 -0.00627 0.74809 30 -0.00942 0.99742 31 -0.01246 1.24676 32 -0.01527 1.49613 33 -0.01777 1.74553 34 -0.01996 1.99495 35 -0.02186 2.24439 36 -0.02348 2.49383 37 -0.02485 2.74327 38 -0.02600 2.99269 39 -0.02696 3.24210 40 -0.02777 3.49147 41 -0.02845 3.74083 42 -0.02904 3.99017 43 -0.02954 4.23951 44 -0.02999 4.48886 45 -0.03038 4.73823 46 -0.03075 4.98762 47 -0.03108 5.23703 48 -0.03139 5.48645 49 -0.03168 5.73587 50 -0.03195 5.98531 51 -0.03221 6.23474 52 -0.03245 6.48418 53 -0.03269 6.73362 54 -0.03291 6.98306 55 -0.03312 7.23249 56 -0.03333 7.48193 57 -0.03353 7.73136 58 -0.03372 7.98078 59 -0.03391 8.23020 60 -0.03409 8.47963 61 -0.03427 8.72905 62 -0.03444 8.97848 63 -0.03461 9.22792 64 -0.03478 9.47736 65 -0.03494 9.72679 66 -0.03510 9.97621 67 -0.03525 10.22561 68 -0.03539 10.47499 69 -0.03552 10.72438 70 -0.03565 10.97379 71 -0.03577 11.22320 72 -0.03589 11.47263 73 -0.03600 11.72206 74 -0.03610 11.97149 75 -0.03620 12.22092 76 -0.03630 12.47034 77 -0.03639 12.71976 78 -0.03648 12.96917 79 -0.03656 13.21857 80 -0.03663 13.46798 81 -0.03671 13.71737 82 -0.03678 13.96668 83 -0.03684 14.21606 84 -0.03690 14.46511 85 -0.03695 14.71446 86 -0.03699 14.96310 87 -0.03703 15.21106 -------------------------------------------------------------------------- Total number of points: 86 Total number of gradient calculations: 95 Total number of Hessian calculations: 87 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250006 -0.669189 0.246104 2 6 0 -0.085021 -1.406823 -0.301566 3 6 0 -0.085489 1.406804 -0.301533 4 6 0 -1.250224 0.668767 0.246126 5 1 0 -2.090833 -1.264134 0.627423 6 1 0 -2.091245 1.263425 0.627465 7 1 0 -0.090751 2.470197 0.056436 8 1 0 -0.089943 -2.470235 0.056350 9 6 0 1.235266 0.759456 0.077454 10 1 0 2.026623 1.131221 -0.626193 11 1 0 1.522616 1.117001 1.102698 12 6 0 1.235502 -0.759052 0.077504 13 1 0 2.027040 -1.130616 -0.626044 14 1 0 1.522861 -1.116445 1.102797 15 1 0 -0.177930 1.434307 -1.422926 16 1 0 -0.177417 -1.434297 -1.422963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483657 0.000000 3 C 2.442490 2.813627 0.000000 4 C 1.337956 2.442486 1.483656 0.000000 5 H 1.098341 2.215098 3.466738 2.141989 0.000000 6 H 2.141988 3.466735 2.215096 1.098341 2.527559 7 H 3.351954 3.893518 1.122040 2.150700 4.274527 8 H 2.150702 1.122040 3.893524 3.351955 2.405070 9 C 2.871594 2.565070 1.518909 2.492857 3.931961 10 H 3.839098 3.317542 2.154615 3.422357 4.925720 11 H 3.407589 3.305472 2.154496 2.936541 4.353470 12 C 2.492841 1.518909 2.565077 2.871573 3.409109 13 H 3.422366 2.154618 3.317618 3.839130 4.306493 14 H 2.936452 2.154493 3.305407 3.407472 3.647817 15 H 2.891315 3.055831 1.125533 2.126405 3.891621 16 H 2.126411 1.125532 3.055800 2.891306 2.809661 6 7 8 9 10 6 H 0.000000 7 H 2.405067 0.000000 8 H 4.274529 4.940432 0.000000 9 C 3.409131 2.164578 3.491064 0.000000 10 H 4.306503 2.596557 4.232753 1.122307 0.000000 11 H 3.647914 2.351331 4.069822 1.123179 1.800913 12 C 3.931935 3.491051 2.164578 1.518508 2.166608 13 H 4.925747 4.232809 2.596508 2.166608 2.261837 14 H 4.353329 4.069719 2.351369 2.157091 2.880136 15 H 2.809640 1.808088 4.176296 2.168800 2.363620 16 H 3.891618 4.176267 1.808089 3.009898 3.474841 11 12 13 14 15 11 H 0.000000 12 C 2.157089 0.000000 13 H 2.880065 1.122306 0.000000 14 H 2.233446 1.123179 1.800914 0.000000 15 H 3.061261 3.009968 3.475018 3.972191 0.000000 16 H 3.972178 2.168801 2.363669 3.061281 2.868604 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768481 4.6648020 2.6133336 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.42144 -1.15782 -1.15350 -0.88313 -0.83610 Alpha occ. eigenvalues -- -0.64910 -0.62438 -0.60059 -0.53205 -0.50180 Alpha occ. eigenvalues -- -0.50072 -0.47877 -0.47295 -0.42308 -0.42023 Alpha occ. eigenvalues -- -0.39661 -0.35164 Alpha virt. eigenvalues -- 0.04862 0.13675 0.14331 0.14439 0.15820 Alpha virt. eigenvalues -- 0.15968 0.16479 0.16617 0.17336 0.17788 Alpha virt. eigenvalues -- 0.18067 0.18472 0.18956 0.19431 0.19504 Alpha virt. eigenvalues -- 0.21304 0.22242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167292 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.129435 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.129435 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167291 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.875938 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875938 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.917461 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.917461 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.149957 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.924556 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.922200 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149958 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.924555 0.000000 0.000000 0.000000 14 H 0.000000 0.922199 0.000000 0.000000 15 H 0.000000 0.000000 0.913164 0.000000 16 H 0.000000 0.000000 0.000000 0.913163 Mulliken atomic charges: 1 1 C -0.167292 2 C -0.129435 3 C -0.129435 4 C -0.167291 5 H 0.124062 6 H 0.124062 7 H 0.082539 8 H 0.082539 9 C -0.149957 10 H 0.075444 11 H 0.077800 12 C -0.149958 13 H 0.075445 14 H 0.077801 15 H 0.086836 16 H 0.086837 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043229 2 C 0.039941 3 C 0.039941 4 C -0.043229 9 C 0.003288 12 C 0.003289 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.129250 2 C -0.015031 3 C -0.015032 4 C -0.129247 5 H 0.097314 6 H 0.097313 7 H 0.024775 8 H 0.024776 9 C -0.023387 10 H 0.011025 11 H 0.014424 12 C -0.023387 13 H 0.011027 14 H 0.014424 15 H 0.020128 16 H 0.020129 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.031935 2 C 0.029874 3 C 0.029872 4 C -0.031933 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.002062 10 H 0.000000 11 H 0.000000 12 C 0.002063 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2041 Y= 0.0000 Z= -0.1330 Tot= 0.2436 N-N= 1.452139990307D+02 E-N=-2.460017107263D+02 KE=-2.164044793727D+01 Exact polarizability: 43.672 -0.003 63.455 -4.367 0.000 37.293 Approx polarizability: 26.955 -0.003 43.767 -2.905 0.000 24.595 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032328 -0.000112855 -0.000086544 2 6 -0.000034668 -0.000141223 -0.000001105 3 6 -0.000034701 0.000141256 -0.000001086 4 6 0.000032299 0.000112872 -0.000086548 5 1 0.000075535 0.000038187 -0.000049200 6 1 0.000075549 -0.000038162 -0.000049201 7 1 -0.000003526 -0.000265950 -0.000058056 8 1 -0.000003615 0.000265880 -0.000058031 9 6 -0.000033993 0.000083577 -0.000042231 10 1 -0.000045862 -0.000012749 0.000025224 11 1 -0.000013071 -0.000017170 -0.000078630 12 6 -0.000033986 -0.000083533 -0.000042142 13 1 -0.000045816 0.000012713 0.000025203 14 1 -0.000013068 0.000017155 -0.000078561 15 1 0.000023300 0.000030122 0.000290494 16 1 0.000023296 -0.000030120 0.000290413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290494 RMS 0.000098186 This type of calculation cannot be archived. TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 0 hours 11 minutes 0.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 01 15:44:39 2012.