Entering Link 1 = C:\G09W\l1.exe PID= 3596. 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 13-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=\\ic.ac.uk\homes\df910\Chem labs\Year 3\Computational\Bearpark\Boat-Chair\I RC\Boat\Boat_TS_IRC_100.chk ---------------------------------------------------------------- # irc=(forward,maxpoints=100,calcall) hf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=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=4,18=10,22=1,42=100,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=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=4,18=10,22=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; --------------- Boat_TS_IRC_100 --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.06999 1.20639 0.17835 C -1.3898 0. -0.41389 C -1.06999 -1.20639 0.17835 C 1.06999 -1.20639 0.17835 C 1.3898 0. -0.41389 C 1.06999 1.20639 0.17835 H -1.27625 2.12386 -0.34033 H -1.56707 0. -1.47556 H 1.56707 0. -1.47556 H 1.09613 1.28101 1.24968 H 1.27626 2.12386 -0.34034 H -1.09612 1.28101 1.24968 H -1.27626 -2.12386 -0.34034 H -1.09613 -1.28101 1.24968 H 1.09612 -1.28101 1.24968 H 1.27625 -2.12386 -0.34033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes 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 -1.069991 1.206389 0.178348 2 6 0 -1.389798 0.000001 -0.413885 3 6 0 -1.069992 -1.206388 0.178347 4 6 0 1.069991 -1.206389 0.178348 5 6 0 1.389798 -0.000001 -0.413885 6 6 0 1.069992 1.206388 0.178347 7 1 0 -1.276254 2.123864 -0.340333 8 1 0 -1.567071 0.000001 -1.475557 9 1 0 1.567071 -0.000001 -1.475557 10 1 0 1.096125 1.281010 1.249681 11 1 0 1.276255 2.123863 -0.340335 12 1 0 -1.096123 1.281009 1.249683 13 1 0 -1.276255 -2.123863 -0.340335 14 1 0 -1.096125 -1.281010 1.249681 15 1 0 1.096123 -1.281009 1.249682 16 1 0 1.276254 -2.123864 -0.340333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381444 0.000000 3 C 2.412777 1.381445 0.000000 4 C 3.225061 2.802977 2.139983 0.000000 5 C 2.802977 2.779596 2.802976 1.381444 0.000000 6 C 2.139983 2.802976 3.225061 2.412777 1.381445 7 H 1.073934 2.128167 3.376707 4.106639 3.409405 8 H 2.106623 1.076370 2.106623 3.338394 3.141691 9 H 3.338394 3.141691 3.338393 2.106623 1.076370 10 H 2.417722 3.253959 3.467992 2.708430 2.120067 11 H 2.572093 3.409404 4.106638 3.376708 2.128168 12 H 1.074248 2.120067 2.708429 3.467990 3.253959 13 H 3.376708 2.128168 1.073935 2.572093 3.409404 14 H 2.708430 2.120067 1.074248 2.417722 3.253959 15 H 3.467990 3.253958 2.417722 1.074247 2.120066 16 H 4.106639 3.409405 2.572093 1.073934 2.128167 6 7 8 9 10 6 C 0.000000 7 H 2.572093 0.000000 8 H 3.338393 2.425717 0.000000 9 H 2.106623 3.726128 3.134142 0.000000 10 H 1.074248 2.977705 4.020015 3.047901 0.000000 11 H 1.073935 2.552509 3.726127 2.425717 1.808590 12 H 2.417723 1.808591 3.047902 4.020015 2.192248 13 H 4.106638 4.247727 2.425717 3.726127 4.444041 14 H 3.467992 3.762148 3.047901 4.020015 3.371929 15 H 2.708429 4.444039 4.020014 3.047901 2.562019 16 H 3.376707 4.955652 3.726128 2.425717 3.762148 11 12 13 14 15 11 H 0.000000 12 H 2.977707 0.000000 13 H 4.955652 3.762148 0.000000 14 H 4.444041 2.562019 1.808590 0.000000 15 H 3.762148 3.371925 2.977706 2.192248 0.000000 16 H 4.247727 4.444039 2.552509 2.977705 1.808590 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5349393 3.7587352 2.3801746 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8318005087 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.602802490 A.U. after 11 cycles Convg = 0.2234D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D+01 4.04D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D+00 2.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.79D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-05 2.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-07 1.41D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-09 1.00D-05. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-12 5.91D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-14 3.96D-08. 1 vectors produced by pass 8 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-16 1.98D-09. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94468 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52288 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31348 -0.29214 Alpha virt. eigenvalues -- 0.14563 0.17067 0.26438 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35699 0.37639 0.38689 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43029 0.48105 0.53552 Alpha virt. eigenvalues -- 0.59315 0.63306 0.84104 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00487 1.01015 1.07038 Alpha virt. eigenvalues -- 1.08305 1.09474 1.12985 1.16179 1.18651 Alpha virt. eigenvalues -- 1.25691 1.25783 1.31745 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36835 1.37297 1.37358 1.40831 1.41337 Alpha virt. eigenvalues -- 1.43862 1.46678 1.47396 1.61230 1.78588 Alpha virt. eigenvalues -- 1.84859 1.86657 1.97391 2.11065 2.63466 Alpha virt. eigenvalues -- 2.69569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342117 0.439227 -0.105803 -0.020010 -0.032993 0.081179 2 C 0.439227 5.281977 0.439227 -0.032993 -0.086029 -0.032993 3 C -0.105803 0.439227 5.342117 0.081180 -0.032993 -0.020010 4 C -0.020010 -0.032993 0.081180 5.342117 0.439227 -0.105803 5 C -0.032993 -0.086029 -0.032993 0.439227 5.281977 0.439227 6 C 0.081179 -0.032993 -0.020010 -0.105803 0.439227 5.342117 7 H 0.392459 -0.044228 0.003247 0.000120 0.000417 -0.009492 8 H -0.043470 0.407757 -0.043470 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043470 0.407757 -0.043470 10 H -0.016284 -0.000075 0.000332 0.000909 -0.054304 0.395188 11 H -0.009492 0.000417 0.000120 0.003247 -0.044227 0.392459 12 H 0.395188 -0.054304 0.000909 0.000332 -0.000075 -0.016284 13 H 0.003247 -0.044227 0.392459 -0.009492 0.000417 0.000120 14 H 0.000909 -0.054304 0.395187 -0.016284 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016284 0.395188 -0.054304 0.000909 16 H 0.000120 0.000417 -0.009492 0.392459 -0.044228 0.003247 7 8 9 10 11 12 1 C 0.392459 -0.043470 0.000474 -0.016284 -0.009492 0.395188 2 C -0.044228 0.407757 -0.000293 -0.000075 0.000417 -0.054304 3 C 0.003247 -0.043470 0.000474 0.000332 0.000120 0.000909 4 C 0.000120 0.000474 -0.043470 0.000909 0.003247 0.000332 5 C 0.000417 -0.000293 0.407757 -0.054304 -0.044227 -0.000075 6 C -0.009492 0.000474 -0.043470 0.395188 0.392459 -0.016284 7 H 0.468337 -0.002370 -0.000007 0.000226 -0.000081 -0.023485 8 H -0.002370 0.469750 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469750 0.002374 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477432 -0.023485 -0.001575 11 H -0.000081 -0.000007 -0.002370 -0.023485 0.468337 0.000226 12 H -0.023485 0.002374 -0.000006 -0.001575 0.000226 0.477432 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000909 0.000332 0.000120 2 C -0.044227 -0.054304 -0.000075 0.000417 3 C 0.392459 0.395187 -0.016284 -0.009492 4 C -0.009492 -0.016284 0.395188 0.392459 5 C 0.000417 -0.000075 -0.054304 -0.044228 6 C 0.000120 0.000332 0.000909 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002370 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468337 -0.023485 0.000226 -0.000081 14 H -0.023485 0.477432 -0.001575 0.000226 15 H 0.000226 -0.001575 0.477432 -0.023485 16 H -0.000081 0.000226 -0.023485 0.468337 Mulliken atomic charges: 1 1 C -0.427201 2 C -0.219501 3 C -0.427201 4 C -0.427201 5 C -0.219501 6 C -0.427201 7 H 0.214949 8 H 0.208755 9 H 0.208755 10 H 0.217625 11 H 0.214948 12 H 0.217625 13 H 0.214948 14 H 0.217625 15 H 0.217625 16 H 0.214949 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005373 2 C -0.010746 3 C 0.005373 4 C 0.005373 5 C -0.010746 6 C 0.005373 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064398 2 C -0.168905 3 C 0.064397 4 C 0.064398 5 C -0.168905 6 C 0.064397 7 H 0.004927 8 H 0.022892 9 H 0.022892 10 H 0.003683 11 H 0.004926 12 H 0.003683 13 H 0.004926 14 H 0.003683 15 H 0.003683 16 H 0.004927 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073007 2 C -0.146013 3 C 0.073006 4 C 0.073007 5 C -0.146013 6 C 0.073006 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8230 YY= -35.7149 ZZ= -36.1432 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9292 YY= 3.1788 ZZ= 2.7505 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4130 XYY= 0.0000 XXY= 0.0000 XXZ= -2.2483 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4207 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1819 YYYY= -307.7763 ZZZZ= -89.1393 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4723 XXZZ= -75.9979 YYZZ= -68.2309 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288318005087D+02 E-N=-9.960091949402D+02 KE= 2.312135962106D+02 Exact polarizability: 63.747 0.000 74.237 0.000 0.000 50.334 Approx polarizability: 59.558 0.000 74.157 0.000 0.000 47.595 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000057 -0.000000085 0.000000849 2 6 -0.000000097 -0.000000286 -0.000000548 3 6 -0.000000025 -0.000000213 0.000000142 4 6 -0.000000058 0.000000124 0.000000150 5 6 0.000000099 0.000000276 -0.000000578 6 6 0.000000023 0.000000211 0.000000151 7 1 -0.000000016 0.000000266 -0.000000106 8 1 0.000000007 0.000000075 0.000000202 9 1 -0.000000007 -0.000000070 0.000000202 10 1 -0.000000053 -0.000000029 0.000000071 11 1 0.000000003 -0.000000099 -0.000000047 12 1 0.000000034 0.000000043 -0.000000566 13 1 -0.000000002 0.000000101 -0.000000046 14 1 0.000000054 0.000000031 0.000000074 15 1 -0.000000034 -0.000000088 0.000000177 16 1 0.000000013 -0.000000259 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000849 RMS 0.000000223 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 0.2907 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 -1.090964 1.203215 0.184996 2 6 0 -1.389798 0.006561 -0.405589 3 6 0 -1.049019 -1.209562 0.188291 4 6 0 1.049018 -1.209563 0.188292 5 6 0 1.389798 0.006559 -0.405589 6 6 0 1.090965 1.203214 0.184995 7 1 0 -1.277233 2.124494 -0.333778 8 1 0 -1.567071 0.002838 -1.467261 9 1 0 1.567071 0.002836 -1.467261 10 1 0 1.081839 1.277694 1.256427 11 1 0 1.277234 2.124493 -0.333780 12 1 0 -1.081838 1.277693 1.256429 13 1 0 -1.275276 -2.123233 -0.330299 14 1 0 -1.110411 -1.284326 1.259527 15 1 0 1.110409 -1.284325 1.259528 16 1 0 1.275275 -2.123234 -0.330297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367507 0.000000 3 C 2.413144 1.395628 0.000000 4 C 3.225063 2.789171 2.098036 0.000000 5 C 2.816906 2.779596 2.789170 1.395628 0.000000 6 C 2.181930 2.816905 3.225063 2.413144 1.367507 7 H 1.073581 2.122137 3.382390 4.098772 3.406443 8 H 2.097030 1.076377 2.116399 3.324859 3.141693 9 H 3.352017 3.141693 3.324859 2.116399 1.076377 10 H 2.423755 3.238374 3.444984 2.707108 2.114928 11 H 2.593500 3.406442 4.098771 3.382391 2.122138 12 H 1.074057 2.114928 2.707108 3.444982 3.238374 13 H 3.371166 2.134199 1.074674 2.550700 3.412375 14 H 2.709771 2.125337 1.075596 2.411693 3.269562 15 H 3.491206 3.269562 2.411693 1.075595 2.125336 16 H 4.114594 3.412376 2.550700 1.074673 2.134199 6 7 8 9 10 6 C 0.000000 7 H 2.593500 0.000000 8 H 3.352016 2.422852 0.000000 9 H 2.097030 3.725088 3.134142 0.000000 10 H 1.074056 2.968339 4.007550 3.046176 0.000000 11 H 1.073581 2.554466 3.725086 2.422852 1.812182 12 H 2.423755 1.812183 3.046177 4.007551 2.163677 13 H 4.114594 4.247729 2.428581 3.727170 4.431704 14 H 3.491208 3.766497 3.049706 4.032501 3.371931 15 H 2.709769 4.456400 4.032501 3.049705 2.562180 16 H 3.371165 4.955654 3.727171 2.428581 3.757848 11 12 13 14 15 11 H 0.000000 12 H 2.968341 0.000000 13 H 4.955653 3.757848 0.000000 14 H 4.456402 2.562180 1.805130 0.000000 15 H 3.766497 3.371927 2.987107 2.220819 0.000000 16 H 4.247729 4.431702 2.550552 2.987106 1.805130 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5348689 3.7581377 2.3799030 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8287746129 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.603909448 A.U. after 11 cycles Convg = 0.4495D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D+01 3.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D+00 2.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.77D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-05 2.09D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-07 1.24D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-09 7.67D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-12 4.49D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-14 2.45D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 62.50 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 -0.011929383 -0.001147354 -0.000248332 2 6 0.000096163 0.003551800 -0.000567586 3 6 0.012688231 -0.002278275 0.001553604 4 6 -0.012688318 -0.002277922 0.001553603 5 6 -0.000096155 0.003552361 -0.000567618 6 6 0.011929465 -0.001147075 -0.000249028 7 1 -0.000117583 -0.000068105 -0.000037330 8 1 -0.000102250 0.000137928 0.000012912 9 1 0.000102249 0.000137783 0.000012913 10 1 -0.000640253 -0.000186316 -0.000495107 11 1 0.000117575 -0.000068470 -0.000037270 12 1 0.000640225 -0.000186241 -0.000495738 13 1 0.000049295 0.000131757 0.000121947 14 1 -0.000682386 -0.000141576 -0.000339468 15 1 0.000682406 -0.000141695 -0.000339365 16 1 -0.000049280 0.000131399 0.000121865 ------------------------------------------------------------------- Cartesian Forces: Max 0.012688318 RMS 0.003688996 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 = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 0.29070 # 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 -1.111221 1.200819 0.183810 2 6 0 -1.389474 0.012717 -0.406189 3 6 0 -1.027121 -1.213114 0.190226 4 6 0 1.027120 -1.213115 0.190227 5 6 0 1.389474 0.012715 -0.406189 6 6 0 1.111222 1.200819 0.183809 7 1 0 -1.280081 2.124998 -0.335028 8 1 0 -1.568988 0.005451 -1.467372 9 1 0 1.568988 0.005449 -1.467372 10 1 0 1.068572 1.274521 1.253804 11 1 0 1.280083 2.124996 -0.335030 12 1 0 -1.068570 1.274521 1.253805 13 1 0 -1.274068 -2.122369 -0.328341 14 1 0 -1.124055 -1.287608 1.259783 15 1 0 1.124054 -1.287607 1.259784 16 1 0 1.274067 -2.122370 -0.328339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355401 0.000000 3 C 2.415406 1.410557 0.000000 4 C 3.224844 2.774581 2.054241 0.000000 5 C 2.830753 2.778947 2.774580 1.410557 0.000000 6 C 2.222442 2.830752 3.224844 2.415406 1.355401 7 H 1.073225 2.116309 3.388639 4.091707 3.404897 8 H 2.089224 1.076284 2.127475 3.312448 3.143033 9 H 3.367318 3.143033 3.312447 2.127475 1.076284 10 H 2.429365 3.223308 3.422200 2.705780 2.109670 11 H 2.615651 3.404896 4.091707 3.388639 2.116309 12 H 1.073378 2.109670 2.705780 3.422199 3.223308 13 H 3.366363 2.139619 1.075472 2.528067 3.414542 14 H 2.711116 2.129965 1.076521 2.403551 3.283920 15 H 3.513750 3.283919 2.403551 1.076521 2.129965 16 H 4.122558 3.414543 2.528067 1.075472 2.139619 6 7 8 9 10 6 C 0.000000 7 H 2.615651 0.000000 8 H 3.367317 2.420361 0.000000 9 H 2.089224 3.727182 3.137976 0.000000 10 H 1.073378 2.960383 3.996506 3.043971 0.000000 11 H 1.073225 2.560164 3.727180 2.420361 1.814508 12 H 2.429365 1.814508 3.043971 3.996506 2.137142 13 H 4.122557 4.247376 2.431458 3.729338 4.419277 14 H 3.513751 3.770099 3.050793 4.044978 3.372262 15 H 2.711116 4.468687 4.044979 3.050793 2.562736 16 H 3.366363 4.956193 3.729340 2.431458 3.752903 11 12 13 14 15 11 H 0.000000 12 H 2.960384 0.000000 13 H 4.956192 3.752903 0.000000 14 H 4.468688 2.562736 1.800408 0.000000 15 H 3.770098 3.372260 2.994988 2.248109 0.000000 16 H 4.247376 4.419276 2.548135 2.994988 1.800408 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5318053 3.7585031 2.3793069 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8126300036 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.607025601 A.U. after 10 cycles Convg = 0.9311D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D+01 3.78D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.72D-01 2.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.73D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-07 1.13D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-09 7.81D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-12 3.77D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-14 2.71D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 61.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021463704 -0.001797015 -0.000606657 2 6 0.000430842 0.005728806 -0.000994023 3 6 0.023661959 -0.003749191 0.002390864 4 6 -0.023661979 -0.003749150 0.002390842 5 6 -0.000430830 0.005728826 -0.000994044 6 6 0.021463714 -0.001797018 -0.000606643 7 1 -0.000400392 -0.000015578 -0.000062194 8 1 -0.000226861 0.000222955 0.000005436 9 1 0.000226861 0.000222957 0.000005438 10 1 -0.001073716 -0.000299577 -0.000574238 11 1 0.000400399 -0.000015570 -0.000062190 12 1 0.001073717 -0.000299573 -0.000574230 13 1 0.000225216 0.000178277 0.000197133 14 1 -0.001110626 -0.000268710 -0.000356307 15 1 0.001110621 -0.000268714 -0.000356312 16 1 -0.000225221 0.000178275 0.000197124 ------------------------------------------------------------------- Cartesian Forces: Max 0.023661979 RMS 0.006712347 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 0.58130 # 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 -1.131255 1.199095 0.182990 2 6 0 -1.388931 0.018009 -0.407072 3 6 0 -1.004613 -1.216493 0.192166 4 6 0 1.004612 -1.216494 0.192167 5 6 0 1.388931 0.018008 -0.407072 6 6 0 1.131256 1.199094 0.182989 7 1 0 -1.285733 2.125554 -0.335774 8 1 0 -1.571837 0.007574 -1.467516 9 1 0 1.571837 0.007571 -1.467516 10 1 0 1.056949 1.271619 1.250762 11 1 0 1.285734 2.125553 -0.335776 12 1 0 -1.056947 1.271619 1.250763 13 1 0 -1.270928 -2.121256 -0.326519 14 1 0 -1.135977 -1.290741 1.259066 15 1 0 1.135975 -1.290741 1.259067 16 1 0 1.270927 -2.121257 -0.326517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345189 0.000000 3 C 2.418923 1.425056 0.000000 4 C 3.224450 2.759009 2.009224 0.000000 5 C 2.845079 2.777862 2.759009 1.425055 0.000000 6 C 2.262511 2.845079 3.224450 2.418923 1.345189 7 H 1.072990 2.111274 3.395148 4.085791 3.405974 8 H 2.082788 1.076153 2.138838 3.300148 3.144963 9 H 3.383874 3.144963 3.300147 2.138838 1.076153 10 H 2.435905 3.209716 3.400201 2.704454 2.104796 11 H 2.639939 3.405974 4.085790 3.395148 2.111274 12 H 1.072810 2.104796 2.704453 3.400200 3.209716 13 H 3.362117 2.144031 1.076361 2.503140 3.414350 14 H 2.712424 2.133736 1.077518 2.392887 3.296058 15 H 3.535188 3.296058 2.392887 1.077518 2.133736 16 H 4.129747 3.414351 2.503140 1.076361 2.144031 6 7 8 9 10 6 C 0.000000 7 H 2.639939 0.000000 8 H 3.383873 2.418375 0.000000 9 H 2.082788 3.732613 3.143674 0.000000 10 H 1.072810 2.955412 3.987150 3.041704 0.000000 11 H 1.072990 2.571467 3.732611 2.418375 1.816218 12 H 2.435905 1.816218 3.041704 3.987150 2.113896 13 H 4.129747 4.246846 2.433996 3.730294 4.406634 14 H 3.535190 3.773197 3.051204 4.056122 3.372638 15 H 2.712424 4.480989 4.056122 3.051204 2.563592 16 H 3.362118 4.957016 3.730296 2.433996 3.747693 11 12 13 14 15 11 H 0.000000 12 H 2.955413 0.000000 13 H 4.957014 3.747693 0.000000 14 H 4.480990 2.563592 1.795006 0.000000 15 H 3.773197 3.372635 2.999504 2.271953 0.000000 16 H 4.246846 4.406634 2.541855 2.999503 1.795006 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5274781 3.7589036 2.3783972 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7938801446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.611646277 A.U. after 11 cycles Convg = 0.3618D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 3.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.18D-01 2.23D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.71D-03 2.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.13D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-09 9.39D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-12 4.33D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-14 3.18D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 60.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027691273 -0.001572470 -0.000479202 2 6 0.000945925 0.006295615 -0.001569456 3 6 0.031700390 -0.004504372 0.002916961 4 6 -0.031700413 -0.004504328 0.002916919 5 6 -0.000945913 0.006295633 -0.001569473 6 6 0.027691289 -0.001572482 -0.000479206 7 1 -0.000889549 0.000032550 -0.000031727 8 1 -0.000397999 0.000217763 -0.000005076 9 1 0.000397997 0.000217765 -0.000005078 10 1 -0.001185457 -0.000336246 -0.000637682 11 1 0.000889554 0.000032552 -0.000031723 12 1 0.001185452 -0.000336243 -0.000637683 13 1 0.000542027 0.000209696 0.000225657 14 1 -0.001201202 -0.000342565 -0.000419443 15 1 0.001201198 -0.000342567 -0.000419443 16 1 -0.000542028 0.000209699 0.000225653 ------------------------------------------------------------------- Cartesian Forces: Max 0.031700413 RMS 0.008782711 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 0.87190 # 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 -1.151059 1.198044 0.182543 2 6 0 -1.388100 0.022292 -0.408197 3 6 0 -0.981570 -1.219552 0.194035 4 6 0 0.981569 -1.219552 0.194036 5 6 0 1.388100 0.022291 -0.408197 6 6 0 1.151060 1.198043 0.182542 7 1 0 -1.294989 2.126208 -0.335919 8 1 0 -1.575594 0.008975 -1.467664 9 1 0 1.575594 0.008972 -1.467664 10 1 0 1.047513 1.269173 1.247495 11 1 0 1.294991 2.126207 -0.335921 12 1 0 -1.047512 1.269173 1.247496 13 1 0 -1.265285 -2.119984 -0.324909 14 1 0 -1.145415 -1.293694 1.257476 15 1 0 1.145413 -1.293694 1.257477 16 1 0 1.265284 -2.119985 -0.324907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336995 0.000000 3 C 2.423557 1.438793 0.000000 4 C 3.223819 2.742298 1.963140 0.000000 5 C 2.859843 2.776200 2.742297 1.438793 0.000000 6 C 2.302120 2.859842 3.223819 2.423557 1.336995 7 H 1.072850 2.107216 3.401940 4.081383 3.410376 8 H 2.077812 1.076012 2.150206 3.287797 3.147401 9 H 3.401723 3.147401 3.287796 2.150206 1.076012 10 H 2.443952 3.198162 3.379454 2.703309 2.100484 11 H 2.667105 3.410375 4.081383 3.401940 2.107215 12 H 1.072337 2.100484 2.703309 3.379453 3.198162 13 H 3.358551 2.147409 1.077300 2.475568 3.411265 14 H 2.713719 2.136629 1.078540 2.379173 3.305296 15 H 3.555000 3.305296 2.379173 1.078540 2.136629 16 H 4.135884 3.411266 2.475568 1.077300 2.147409 6 7 8 9 10 6 C 0.000000 7 H 2.667105 0.000000 8 H 3.401722 2.417078 0.000000 9 H 2.077812 3.742163 3.151188 0.000000 10 H 1.072337 2.954493 3.980060 3.039583 0.000000 11 H 1.072850 2.589980 3.742161 2.417078 1.817404 12 H 2.443953 1.817404 3.039583 3.980061 2.095025 13 H 4.135884 4.246310 2.436113 3.729469 4.394073 14 H 3.555002 3.775846 3.050965 4.065368 3.373029 15 H 2.713719 4.493351 4.065369 3.050965 2.564756 16 H 3.358551 4.958354 3.729471 2.436113 3.742495 11 12 13 14 15 11 H 0.000000 12 H 2.954494 0.000000 13 H 4.958353 3.742494 0.000000 14 H 4.493353 2.564756 1.789152 0.000000 15 H 3.775846 3.373026 2.999695 2.290828 0.000000 16 H 4.246310 4.394072 2.530569 2.999694 1.789152 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5222101 3.7593390 2.3772704 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7762095123 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.617209107 A.U. after 11 cycles Convg = 0.3457D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D+01 3.19D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.67D-01 2.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.32D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-07 1.27D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-09 9.68D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-12 4.76D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 3.24D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 59.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030984730 -0.000920111 -0.000107010 2 6 0.001575015 0.005639105 -0.002044858 3 6 0.036520420 -0.004492529 0.003061648 4 6 -0.036520442 -0.004492483 0.003061602 5 6 -0.001575003 0.005639120 -0.002044878 6 6 0.030984745 -0.000920128 -0.000107016 7 1 -0.001518917 0.000074348 0.000035670 8 1 -0.000558424 0.000133209 -0.000007128 9 1 0.000558422 0.000133211 -0.000007130 10 1 -0.001041440 -0.000298398 -0.000653406 11 1 0.001518922 0.000074349 0.000035673 12 1 0.001041435 -0.000298396 -0.000653406 13 1 0.000960079 0.000230053 0.000213391 14 1 -0.001001196 -0.000365701 -0.000498271 15 1 0.001001192 -0.000365702 -0.000498271 16 1 -0.000960079 0.000230056 0.000213388 ------------------------------------------------------------------- Cartesian Forces: Max 0.036520442 RMS 0.009935879 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 1.16249 # 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 -1.170663 1.197560 0.182428 2 6 0 -1.386932 0.025563 -0.409486 3 6 0 -0.958225 -1.222173 0.195769 4 6 0 0.958224 -1.222174 0.195770 5 6 0 1.386933 0.025562 -0.409486 6 6 0 1.170664 1.197559 0.182427 7 1 0 -1.308408 2.126932 -0.335434 8 1 0 -1.580131 0.009469 -1.467757 9 1 0 1.580131 0.009466 -1.467757 10 1 0 1.040520 1.267363 1.244175 11 1 0 1.308410 2.126931 -0.335436 12 1 0 -1.040518 1.267363 1.244176 13 1 0 -1.256877 -2.118617 -0.323598 14 1 0 -1.151937 -1.296438 1.255165 15 1 0 1.151935 -1.296438 1.255166 16 1 0 1.256875 -2.118619 -0.323596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330680 0.000000 3 C 2.429077 1.451540 0.000000 4 C 3.222956 2.724507 1.916448 0.000000 5 C 2.874932 2.773865 2.724507 1.451540 0.000000 6 C 2.341326 2.874932 3.222956 2.429077 1.330680 7 H 1.072795 2.104139 3.409004 4.078763 3.418494 8 H 2.074207 1.075882 2.161256 3.275288 3.150184 9 H 3.420752 3.150184 3.275287 2.161256 1.075882 10 H 2.453876 3.188916 3.360346 2.702539 2.096823 11 H 2.697724 3.418494 4.078763 3.409004 2.104139 12 H 1.071970 2.096823 2.702539 3.360345 3.188916 13 H 3.355671 2.149838 1.078216 2.445409 3.405086 14 H 2.714985 2.138685 1.079518 2.362331 3.311284 15 H 3.572849 3.311284 2.362332 1.079518 2.138685 16 H 4.140778 3.405087 2.445409 1.078216 2.149838 6 7 8 9 10 6 C 0.000000 7 H 2.697723 0.000000 8 H 3.420751 2.416535 0.000000 9 H 2.074207 3.756259 3.160261 0.000000 10 H 1.071970 2.958291 3.975510 3.037772 0.000000 11 H 1.072795 2.616818 3.756257 2.416535 1.818184 12 H 2.453876 1.818184 3.037772 3.975511 2.081038 13 H 4.140778 4.245879 2.437692 3.726453 4.381873 14 H 3.572851 3.778089 3.050089 4.072331 3.373435 15 H 2.714984 4.505859 4.072332 3.050089 2.566244 16 H 3.355671 4.960396 3.726455 2.437692 3.737592 11 12 13 14 15 11 H 0.000000 12 H 2.958292 0.000000 13 H 4.960395 3.737592 0.000000 14 H 4.505860 2.566245 1.783111 0.000000 15 H 3.778088 3.373433 2.995138 2.303872 0.000000 16 H 4.245879 4.381872 2.513752 2.995137 1.783111 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5165752 3.7595464 2.3759646 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7651074902 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.623238396 A.U. after 11 cycles Convg = 0.2990D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D+01 2.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-01 1.97D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-03 2.08D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.97D-05 1.52D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-07 1.36D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-09 8.59D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-12 4.95D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-14 2.98D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 58.28 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 -0.032132049 -0.000251416 0.000302077 2 6 0.002238449 0.004380785 -0.002297601 3 6 0.038437433 -0.003898381 0.002885392 4 6 -0.038437454 -0.003898335 0.002885346 5 6 -0.002238439 0.004380798 -0.002297622 6 6 0.032132064 -0.000251436 0.000302069 7 1 -0.002189705 0.000094762 0.000117864 8 1 -0.000678622 -0.000000062 0.000004369 9 1 0.000678620 -0.000000060 0.000004367 10 1 -0.000748802 -0.000205943 -0.000628134 11 1 0.002189710 0.000094762 0.000117867 12 1 0.000748797 -0.000205940 -0.000628133 13 1 0.001378706 0.000235208 0.000172117 14 1 -0.000633957 -0.000354977 -0.000556046 15 1 0.000633953 -0.000354977 -0.000556046 16 1 -0.001378705 0.000235211 0.000172115 ------------------------------------------------------------------- Cartesian Forces: Max 0.038437454 RMS 0.010352461 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 = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 1.45307 # 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 -1.190150 1.197478 0.182582 2 6 0 -1.385397 0.027910 -0.410849 3 6 0 -0.934881 -1.224272 0.197315 4 6 0 0.934880 -1.224273 0.197316 5 6 0 1.385397 0.027908 -0.410849 6 6 0 1.190151 1.197477 0.182581 7 1 0 -1.326344 2.127616 -0.334341 8 1 0 -1.585295 0.008937 -1.467718 9 1 0 1.585295 0.008935 -1.467718 10 1 0 1.036049 1.266339 1.240917 11 1 0 1.326345 2.127614 -0.334343 12 1 0 -1.036047 1.266339 1.240918 13 1 0 -1.245835 -2.117196 -0.322642 14 1 0 -1.155437 -1.298963 1.252321 15 1 0 1.155435 -1.298963 1.252322 16 1 0 1.245834 -2.117197 -0.322640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325960 0.000000 3 C 2.435211 1.463143 0.000000 4 C 3.221931 2.705828 1.869760 0.000000 5 C 2.890241 2.770793 2.705828 1.463143 0.000000 6 C 2.380300 2.890240 3.221932 2.435211 1.325960 7 H 1.072806 2.101929 3.416292 4.078105 3.430475 8 H 2.071777 1.075776 2.171677 3.262580 3.153148 9 H 3.440817 3.153148 3.262579 2.171677 1.075776 10 H 2.465923 3.182049 3.343174 2.702311 2.093821 11 H 2.732236 3.430474 4.078105 3.416292 2.101929 12 H 1.071712 2.093821 2.702311 3.343173 3.182049 13 H 3.353418 2.151450 1.079056 2.413128 3.395973 14 H 2.716204 2.140002 1.080399 2.342656 3.313994 15 H 3.588639 3.313993 2.342656 1.080399 2.140002 16 H 4.144434 3.395974 2.413128 1.079056 2.151450 6 7 8 9 10 6 C 0.000000 7 H 2.732235 0.000000 8 H 3.440816 2.416691 0.000000 9 H 2.071777 3.775049 3.170590 0.000000 10 H 1.071712 2.967176 3.973564 3.036354 0.000000 11 H 1.072806 2.652689 3.775047 2.416691 1.818656 12 H 2.465923 1.818656 3.036354 3.973564 2.072096 13 H 4.144434 4.245591 2.438621 3.721146 4.370357 14 H 3.588640 3.779966 3.048606 4.076864 3.373946 15 H 2.716204 4.518646 4.076864 3.048606 2.568104 16 H 3.353418 4.963332 3.721148 2.438621 3.733234 11 12 13 14 15 11 H 0.000000 12 H 2.967177 0.000000 13 H 4.963331 3.733234 0.000000 14 H 4.518647 2.568104 1.777129 0.000000 15 H 3.779966 3.373944 2.985987 2.310872 0.000000 16 H 4.245591 4.370356 2.491669 2.985986 1.777129 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5112393 3.7590316 2.3744389 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7653996780 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.629377360 A.U. after 11 cycles Convg = 0.2416D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D+01 2.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.89D-01 1.86D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-03 2.14D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.99D-05 1.55D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-07 1.37D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-09 8.31D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-12 4.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-14 2.70D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 57.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031885550 0.000201473 0.000629426 2 6 0.002844137 0.003010782 -0.002312383 3 6 0.037925687 -0.002968378 0.002495346 4 6 -0.037925706 -0.002968333 0.002495302 5 6 -0.002844129 0.003010794 -0.002312405 6 6 0.031885564 0.000201452 0.000629417 7 1 -0.002814335 0.000080950 0.000195485 8 1 -0.000748897 -0.000149051 0.000029006 9 1 0.000748896 -0.000149048 0.000029004 10 1 -0.000403113 -0.000083002 -0.000576783 11 1 0.002814340 0.000080949 0.000195487 12 1 0.000403109 -0.000083000 -0.000576782 13 1 0.001700528 0.000231448 0.000116756 14 1 -0.000228586 -0.000324245 -0.000576815 15 1 0.000228583 -0.000324244 -0.000576815 16 1 -0.001700527 0.000231451 0.000116754 ------------------------------------------------------------------- Cartesian Forces: Max 0.037925706 RMS 0.010217475 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= -0.0018562278 Current lowest Hessian eigenvalue = 0.0005946292 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 1.74365 # 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 -1.209687 1.197624 0.182941 2 6 0 -1.383486 0.029464 -0.412206 3 6 0 -0.911895 -1.225798 0.198638 4 6 0 0.911894 -1.225798 0.198639 5 6 0 1.383486 0.029463 -0.412206 6 6 0 1.209689 1.197623 0.182940 7 1 0 -1.349024 2.128074 -0.332707 8 1 0 -1.590947 0.007335 -1.467473 9 1 0 1.590946 0.007332 -1.467473 10 1 0 1.034060 1.266214 1.237779 11 1 0 1.349026 2.128073 -0.332709 12 1 0 -1.034058 1.266214 1.237780 13 1 0 -1.232647 -2.115707 -0.322063 14 1 0 -1.156136 -1.301261 1.249136 15 1 0 1.156134 -1.301261 1.249137 16 1 0 1.232646 -2.115708 -0.322061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322499 0.000000 3 C 2.441700 1.473503 0.000000 4 C 3.220921 2.686556 1.823788 0.000000 5 C 2.905745 2.766973 2.686556 1.473503 0.000000 6 C 2.419376 2.905744 3.220921 2.441700 1.322499 7 H 1.072868 2.100398 3.423721 4.079527 3.446318 8 H 2.070269 1.075694 2.181205 3.249732 3.156157 9 H 3.461822 3.156157 3.249731 2.181204 1.075694 10 H 2.480280 3.177504 3.328164 2.702751 2.091436 11 H 2.771037 3.446317 4.079527 3.423721 2.100398 12 H 1.071557 2.091436 2.702750 3.328163 3.177504 13 H 3.351674 2.152356 1.079792 2.379521 3.384381 14 H 2.717364 2.140695 1.081154 2.320772 3.313694 15 H 3.602542 3.313693 2.320773 1.081154 2.140695 16 H 4.147070 3.384382 2.379521 1.079792 2.152356 6 7 8 9 10 6 C 0.000000 7 H 2.771036 0.000000 8 H 3.461821 2.417386 0.000000 9 H 2.070269 3.798509 3.181893 0.000000 10 H 1.071557 2.981328 3.974144 3.035341 0.000000 11 H 1.072868 2.698050 3.798507 2.417386 1.818911 12 H 2.480281 1.818911 3.035341 3.974145 2.068118 13 H 4.147070 4.245390 2.438780 3.713750 4.359869 14 H 3.602544 3.781504 3.046547 4.079074 3.374761 15 H 2.717364 4.531930 4.079074 3.046547 2.570400 16 H 3.351674 4.967376 3.713752 2.438781 3.729602 11 12 13 14 15 11 H 0.000000 12 H 2.981330 0.000000 13 H 4.967375 3.729602 0.000000 14 H 4.531931 2.570400 1.771396 0.000000 15 H 3.781504 3.374758 2.972922 2.312269 0.000000 16 H 4.245390 4.359868 2.465293 2.972921 1.771396 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5068441 3.7570127 2.3725296 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7783767791 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.635363961 A.U. after 11 cycles Convg = 0.1998D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D+01 2.63D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.61D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.66D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.62D-05 1.47D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-07 1.30D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-09 7.47D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-14 2.45D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 56.27 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 -0.030798899 0.000379686 0.000839780 2 6 0.003299249 0.001799375 -0.002138391 3 6 0.035423668 -0.001914883 0.001995656 4 6 -0.035423685 -0.001914840 0.001995616 5 6 -0.003299243 0.001799387 -0.002138414 6 6 0.030798911 0.000379665 0.000839770 7 1 -0.003331683 0.000027445 0.000256379 8 1 -0.000771339 -0.000287011 0.000061950 9 1 0.000771339 -0.000287009 0.000061948 10 1 -0.000065850 0.000048924 -0.000513952 11 1 0.003331687 0.000027444 0.000256380 12 1 0.000065847 0.000048926 -0.000513951 13 1 0.001861161 0.000227455 0.000059531 14 1 0.000118272 -0.000281011 -0.000560915 15 1 -0.000118275 -0.000281009 -0.000560916 16 1 -0.001861159 0.000227457 0.000059530 ------------------------------------------------------------------- Cartesian Forces: Max 0.035423685 RMS 0.009675246 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 2.03424 # 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 -1.229537 1.197839 0.183457 2 6 0 -1.381229 0.030367 -0.413501 3 6 0 -0.889687 -1.226727 0.199717 4 6 0 0.889685 -1.226728 0.199718 5 6 0 1.381230 0.030366 -0.413501 6 6 0 1.229538 1.197838 0.183455 7 1 0 -1.376663 2.128068 -0.330618 8 1 0 -1.596974 0.004671 -1.466963 9 1 0 1.596974 0.004668 -1.466964 10 1 0 1.034494 1.267072 1.234772 11 1 0 1.376665 2.128066 -0.330620 12 1 0 -1.034493 1.267072 1.234773 13 1 0 -1.218061 -2.114092 -0.321860 14 1 0 -1.154513 -1.303309 1.245775 15 1 0 1.154511 -1.303309 1.245776 16 1 0 1.218060 -2.114094 -0.321858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319984 0.000000 3 C 2.448322 1.482544 0.000000 4 C 3.220231 2.667092 1.779372 0.000000 5 C 2.921550 2.762459 2.667092 1.482544 0.000000 6 C 2.459075 2.921550 3.220232 2.448322 1.319984 7 H 1.072961 2.099342 3.431188 4.083166 3.466006 8 H 2.069431 1.075634 2.189617 3.236919 3.159136 9 H 3.483778 3.159136 3.236918 2.189617 1.075634 10 H 2.497177 3.175211 3.315545 2.703949 2.089610 11 H 2.814585 3.466005 4.083166 3.431188 2.099342 12 H 1.071495 2.089610 2.703949 3.315544 3.175211 13 H 3.350278 2.152610 1.080412 2.345646 3.370966 14 H 2.718435 2.140862 1.081773 2.297574 3.310872 15 H 3.614961 3.310871 2.297574 1.081773 2.140862 16 H 4.149093 3.370967 2.345646 1.080412 2.152610 6 7 8 9 10 6 C 0.000000 7 H 2.814585 0.000000 8 H 3.483777 2.418394 0.000000 9 H 2.069431 3.826569 3.193949 0.000000 10 H 1.071495 3.000907 3.977142 3.034703 0.000000 11 H 1.072961 2.753329 3.826567 2.418394 1.819023 12 H 2.497178 1.819023 3.034703 3.977142 2.068987 13 H 4.149092 4.245133 2.438031 3.704704 4.350791 14 H 3.614963 3.782686 3.043934 4.079269 3.376200 15 H 2.718434 4.546010 4.079269 3.043934 2.573204 16 H 3.350278 4.972786 3.704706 2.438031 3.726805 11 12 13 14 15 11 H 0.000000 12 H 3.000908 0.000000 13 H 4.972785 3.726805 0.000000 14 H 4.546011 2.573205 1.766037 0.000000 15 H 3.782686 3.376198 2.957017 2.309023 0.000000 16 H 4.245133 4.350790 2.436122 2.957016 1.766037 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5039471 3.7523568 2.3699167 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7994847444 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.641001003 A.U. after 11 cycles Convg = 0.1920D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D+01 2.58D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.60D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.11D-05 1.43D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-07 1.33D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-09 7.86D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-12 4.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-14 2.58D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029223755 0.000324201 0.000942828 2 6 0.003518372 0.000857115 -0.001848580 3 6 0.031306070 -0.000895270 0.001469696 4 6 -0.031306085 -0.000895231 0.001469662 5 6 -0.003518368 0.000857126 -0.001848603 6 6 0.029223766 0.000324179 0.000942817 7 1 -0.003704326 -0.000063462 0.000295627 8 1 -0.000753091 -0.000395633 0.000096011 9 1 0.000753091 -0.000395632 0.000096010 10 1 0.000233320 0.000173369 -0.000448973 11 1 0.003704330 -0.000063464 0.000295628 12 1 -0.000233323 0.000173372 -0.000448971 13 1 0.001836473 0.000227649 0.000008423 14 1 0.000351698 -0.000227988 -0.000514999 15 1 -0.000351700 -0.000227985 -0.000514999 16 1 -0.001836472 0.000227652 0.000008423 ------------------------------------------------------------------- Cartesian Forces: Max 0.031306085 RMS 0.008834787 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 = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 2.32482 # 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 -1.250048 1.197986 0.184095 2 6 0 -1.378702 0.030752 -0.414701 3 6 0 -0.868786 -1.227055 0.200546 4 6 0 0.868785 -1.227056 0.200547 5 6 0 1.378703 0.030751 -0.414701 6 6 0 1.250049 1.197985 0.184094 7 1 0 -1.409527 2.127306 -0.328170 8 1 0 -1.603298 0.000999 -1.466160 9 1 0 1.603298 0.000996 -1.466160 10 1 0 1.037374 1.268985 1.231887 11 1 0 1.409529 2.127305 -0.328171 12 1 0 -1.037373 1.268985 1.231888 13 1 0 -1.203014 -2.112266 -0.322021 14 1 0 -1.151225 -1.305046 1.242380 15 1 0 1.151223 -1.305046 1.242381 16 1 0 1.203012 -2.112268 -0.322019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318159 0.000000 3 C 2.454884 1.490175 0.000000 4 C 3.220334 2.647982 1.737571 0.000000 5 C 2.937912 2.757405 2.647982 1.490175 0.000000 6 C 2.500097 2.937911 3.220334 2.454884 1.318159 7 H 1.073072 2.098565 3.438558 4.089253 3.489593 8 H 2.069036 1.075591 2.196710 3.224472 3.162085 9 H 3.506809 3.162085 3.224472 2.196710 1.075591 10 H 2.516984 3.175200 3.305651 2.705976 2.088296 11 H 2.863459 3.489592 4.089253 3.438558 2.098565 12 H 1.071514 2.088296 2.705976 3.305650 3.175200 13 H 3.349050 2.152205 1.080918 2.312796 3.356541 14 H 2.719358 2.140565 1.082254 2.274190 3.306177 15 H 3.626464 3.306176 2.274190 1.082254 2.140565 16 H 4.151077 3.356542 2.312796 1.080918 2.152205 6 7 8 9 10 6 C 0.000000 7 H 2.863459 0.000000 8 H 3.506808 2.419453 0.000000 9 H 2.069036 3.859188 3.206596 0.000000 10 H 1.071514 3.026189 3.982511 3.034391 0.000000 11 H 1.073072 2.819055 3.859186 2.419453 1.819064 12 H 2.516985 1.819064 3.034391 3.982512 2.074747 13 H 4.151076 4.244604 2.436221 3.694634 4.343596 14 H 3.626466 3.783436 3.040775 4.077908 3.378715 15 H 2.719357 4.561262 4.077908 3.040775 2.576569 16 H 3.349050 4.979898 3.694636 2.436221 3.724907 11 12 13 14 15 11 H 0.000000 12 H 3.026190 0.000000 13 H 4.979897 3.724907 0.000000 14 H 4.561264 2.576569 1.761146 0.000000 15 H 3.783436 3.378712 2.939624 2.302449 0.000000 16 H 4.244604 4.343595 2.406026 2.939623 1.761146 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5030063 3.7435067 2.3660926 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8163366918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.646141346 A.U. after 11 cycles Convg = 0.1994D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.53D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-01 1.62D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.52D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.60D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-07 1.28D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-09 7.42D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-12 4.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-14 2.49D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.74 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 -0.027360418 0.000113971 0.000962131 2 6 0.003427717 0.000210606 -0.001515037 3 6 0.025953771 -0.000019276 0.000979350 4 6 -0.025953783 -0.000019242 0.000979324 5 6 -0.003427715 0.000210617 -0.001515060 6 6 0.027360427 0.000113950 0.000962121 7 1 -0.003909761 -0.000183402 0.000313741 8 1 -0.000702581 -0.000463677 0.000123385 9 1 0.000702582 -0.000463675 0.000123383 10 1 0.000486058 0.000278013 -0.000385715 11 1 0.003909765 -0.000183404 0.000313743 12 1 -0.000486061 0.000278015 -0.000385714 13 1 0.001639350 0.000230058 -0.000031690 14 1 0.000454077 -0.000166308 -0.000446136 15 1 -0.000454078 -0.000166305 -0.000446136 16 1 -0.001639349 0.000230060 -0.000031690 ------------------------------------------------------------------- Cartesian Forces: Max 0.027360427 RMS 0.007794114 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 = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 2.61536 # 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 -1.271618 1.197953 0.184839 2 6 0 -1.376065 0.030744 -0.415796 3 6 0 -0.849894 -1.226795 0.201127 4 6 0 0.849893 -1.226796 0.201128 5 6 0 1.376065 0.030743 -0.415796 6 6 0 1.271619 1.197952 0.184838 7 1 0 -1.447861 2.125462 -0.325459 8 1 0 -1.609847 -0.003573 -1.465079 9 1 0 1.609847 -0.003576 -1.465079 10 1 0 1.042884 1.272005 1.229123 11 1 0 1.447863 2.125461 -0.325461 12 1 0 -1.042883 1.272005 1.229124 13 1 0 -1.188583 -2.110160 -0.322513 14 1 0 -1.147055 -1.306363 1.239098 15 1 0 1.147053 -1.306363 1.239100 16 1 0 1.188582 -2.110161 -0.322511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316833 0.000000 3 C 2.461203 1.496280 0.000000 4 C 3.221876 2.629999 1.699788 0.000000 5 C 2.955228 2.752131 2.629998 1.496280 0.000000 6 C 2.543237 2.955227 3.221876 2.461203 1.316833 7 H 1.073191 2.097894 3.445647 4.098122 3.517182 8 H 2.068887 1.075559 2.202281 3.212918 3.165098 9 H 3.531110 3.165098 3.212917 2.202281 1.075559 10 H 2.540262 3.177704 3.298998 2.708879 2.087463 11 H 2.918262 3.517182 4.098122 3.445647 2.097894 12 H 1.071603 2.087463 2.708878 3.298997 3.177704 13 H 3.347822 2.151121 1.081315 2.282525 3.342093 14 H 2.720033 2.139854 1.082599 2.252002 3.300403 15 H 3.637723 3.300403 2.252003 1.082599 2.139854 16 H 4.153746 3.342094 2.282525 1.081315 2.151121 6 7 8 9 10 6 C 0.000000 7 H 2.918262 0.000000 8 H 3.531110 2.420282 0.000000 9 H 2.068887 3.896295 3.219693 0.000000 10 H 1.071603 3.057601 3.990339 3.034350 0.000000 11 H 1.073191 2.895724 3.896293 2.420282 1.819100 12 H 2.540263 1.819100 3.034350 3.990339 2.085767 13 H 4.153746 4.243551 2.433234 3.684340 4.338901 14 H 3.637725 3.783616 3.037106 4.075578 3.382886 15 H 2.720033 4.578083 4.075578 3.037106 2.580491 16 H 3.347822 4.989123 3.684342 2.433234 3.723955 11 12 13 14 15 11 H 0.000000 12 H 3.057603 0.000000 13 H 4.989122 3.723955 0.000000 14 H 4.578085 2.580491 1.756828 0.000000 15 H 3.783616 3.382883 2.922314 2.294107 0.000000 16 H 4.243551 4.338900 2.377165 2.922313 1.756828 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5043704 3.7284594 2.3603497 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8070198386 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.650691256 A.U. after 11 cycles Convg = 0.2146D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D+01 2.50D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-01 1.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.40D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.13D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-07 1.23D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-09 7.00D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-14 2.43D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025315134 -0.000166964 0.000919696 2 6 0.002975051 -0.000152058 -0.001198279 3 6 0.019878473 0.000640777 0.000569773 4 6 -0.019878484 0.000640807 0.000569754 5 6 -0.002975050 -0.000152049 -0.001198302 6 6 0.025315142 -0.000166984 0.000919686 7 1 -0.003934051 -0.000318488 0.000314457 8 1 -0.000628519 -0.000485373 0.000136718 9 1 0.000628519 -0.000485372 0.000136716 10 1 0.000694538 0.000352663 -0.000324142 11 1 0.003934054 -0.000318491 0.000314458 12 1 -0.000694540 0.000352666 -0.000324141 13 1 0.001315120 0.000227996 -0.000057229 14 1 0.000438263 -0.000098566 -0.000360969 15 1 -0.000438264 -0.000098562 -0.000360969 16 1 -0.001315119 0.000227998 -0.000057228 ------------------------------------------------------------------- Cartesian Forces: Max 0.025315142 RMS 0.006667971 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 = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 2.90581 # 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 -1.294575 1.197645 0.185679 2 6 0 -1.373615 0.030474 -0.416801 3 6 0 -0.833869 -1.225987 0.201479 4 6 0 0.833867 -1.225987 0.201480 5 6 0 1.373615 0.030473 -0.416801 6 6 0 1.294576 1.197644 0.185678 7 1 0 -1.491557 2.122220 -0.322601 8 1 0 -1.616519 -0.008827 -1.463808 9 1 0 1.616519 -0.008830 -1.463809 10 1 0 1.051378 1.276108 1.226522 11 1 0 1.491558 2.122219 -0.322603 12 1 0 -1.051377 1.276108 1.226523 13 1 0 -1.175924 -2.107769 -0.323259 14 1 0 -1.142848 -1.307102 1.236104 15 1 0 1.142846 -1.307101 1.236105 16 1 0 1.175923 -2.107770 -0.323257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315871 0.000000 3 C 2.467082 1.500764 0.000000 4 C 3.225603 2.614182 1.667736 0.000000 5 C 2.973973 2.747230 2.614182 1.500764 0.000000 6 C 2.589151 2.973972 3.225603 2.467082 1.315871 7 H 1.073308 2.097185 3.452203 4.110080 3.548731 8 H 2.068824 1.075533 2.206174 3.202977 3.168386 9 H 3.556805 3.168386 3.202976 2.206174 1.075533 10 H 2.567686 3.183191 3.296263 2.712656 2.087093 11 H 2.979216 3.548730 4.110080 3.452203 2.097185 12 H 1.071755 2.087093 2.712656 3.296262 3.183192 13 H 3.346469 2.149399 1.081615 2.256580 3.328810 14 H 2.720326 2.138798 1.082819 2.232584 3.294509 15 H 3.649408 3.294508 2.232584 1.082819 2.138798 16 H 4.157902 3.328811 2.256579 1.081615 2.149399 6 7 8 9 10 6 C 0.000000 7 H 2.979215 0.000000 8 H 3.556804 2.420606 0.000000 9 H 2.068824 3.937495 3.233039 0.000000 10 H 1.071755 3.095514 4.000827 3.034523 0.000000 11 H 1.073308 2.983115 3.937493 2.420606 1.819190 12 H 2.567686 1.819190 3.034523 4.000828 2.102755 13 H 4.157901 4.241749 2.429101 3.674798 4.337432 14 H 3.649409 3.783043 3.033053 4.072978 3.389350 15 H 2.720326 4.596726 4.072978 3.033053 2.584846 16 H 3.346469 5.000827 3.674800 2.429102 3.723971 11 12 13 14 15 11 H 0.000000 12 H 3.095515 0.000000 13 H 5.000826 3.723971 0.000000 14 H 4.596728 2.584847 1.753218 0.000000 15 H 3.783042 3.389348 2.906782 2.285695 0.000000 16 H 4.241749 4.337432 2.351847 2.906781 1.753218 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5082188 3.7050244 2.3518610 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7407563771 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.654625259 A.U. after 11 cycles Convg = 0.2251D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.47D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.94D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-07 1.17D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-09 6.59D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-12 3.86D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 2.41D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023152723 -0.000444396 0.000833357 2 6 0.002160834 -0.000270073 -0.000941701 3 6 0.013828231 0.001051159 0.000271294 4 6 -0.013828239 0.001051184 0.000271283 5 6 -0.002160835 -0.000270066 -0.000941722 6 6 0.023152730 -0.000444415 0.000833346 7 1 -0.003774556 -0.000447669 0.000302337 8 1 -0.000540758 -0.000461197 0.000130494 9 1 0.000540758 -0.000461197 0.000130493 10 1 0.000862545 0.000388386 -0.000262325 11 1 0.003774558 -0.000447672 0.000302339 12 1 -0.000862547 0.000388388 -0.000262323 13 1 0.000936787 0.000214430 -0.000065206 14 1 0.000342442 -0.000030648 -0.000268230 15 1 -0.000342443 -0.000030644 -0.000268230 16 1 -0.000936786 0.000214431 -0.000065205 ------------------------------------------------------------------- Cartesian Forces: Max 0.023152730 RMS 0.005598032 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 = 0.29032 NET REACTION COORDINATE UP TO THIS POINT = 3.19613 # 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 -1.318974 1.197001 0.186595 2 6 0 -1.371804 0.030088 -0.417753 3 6 0 -0.821447 -1.224718 0.201644 4 6 0 0.821446 -1.224719 0.201645 5 6 0 1.371804 0.030086 -0.417753 6 6 0 1.318975 1.197000 0.186594 7 1 0 -1.539587 2.117413 -0.319736 8 1 0 -1.623148 -0.014388 -1.462537 9 1 0 1.623148 -0.014391 -1.462537 10 1 0 1.063242 1.281076 1.224202 11 1 0 1.539589 2.117411 -0.319737 12 1 0 -1.063240 1.281076 1.224203 13 1 0 -1.165998 -2.105201 -0.324095 14 1 0 -1.139361 -1.307103 1.233583 15 1 0 1.139359 -1.307102 1.233585 16 1 0 1.165997 -2.105202 -0.324093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315186 0.000000 3 C 2.472344 1.503690 0.000000 4 C 3.232082 2.601641 1.642893 0.000000 5 C 2.994531 2.743608 2.601641 1.503690 0.000000 6 C 2.637950 2.994531 3.232082 2.472344 1.315186 7 H 1.073405 2.096350 3.457948 4.125064 3.583677 8 H 2.068725 1.075512 2.208421 3.195378 3.172269 9 H 3.583740 3.172269 3.195377 2.208421 1.075512 10 H 2.599740 3.192246 3.297982 2.717186 2.087152 11 H 3.045473 3.583676 4.125064 3.457947 2.096350 12 H 1.071960 2.087152 2.717186 3.297981 3.192246 13 H 3.344958 2.147227 1.081835 2.236423 3.317931 14 H 2.720107 2.137526 1.082938 2.217306 3.289519 15 H 3.661983 3.289518 2.217306 1.082938 2.137526 16 H 4.164185 3.317932 2.236423 1.081835 2.147227 6 7 8 9 10 6 C 0.000000 7 H 3.045473 0.000000 8 H 3.583739 2.420239 0.000000 9 H 2.068725 3.981642 3.246296 0.000000 10 H 1.071960 3.139732 4.014161 3.034848 0.000000 11 H 1.073405 3.079175 3.981641 2.420239 1.819371 12 H 2.599741 1.819371 3.034848 4.014161 2.126482 13 H 4.164184 4.239110 2.424156 3.666998 4.339771 14 H 3.661985 3.781572 3.028899 4.070826 3.398561 15 H 2.720107 4.617018 4.070826 3.028899 2.589315 16 H 3.344958 5.015046 3.667000 2.424156 3.724871 11 12 13 14 15 11 H 0.000000 12 H 3.139733 0.000000 13 H 5.015045 3.724871 0.000000 14 H 4.617020 2.589315 1.750438 0.000000 15 H 3.781572 3.398558 2.894477 2.278719 0.000000 16 H 4.239110 4.339770 2.331995 2.894477 1.750438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5144405 3.6716859 2.3399798 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5862946967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.657991860 A.U. after 10 cycles Convg = 0.9802D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.07D-03 2.12D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-07 1.10D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-09 6.77D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.47D-12 3.68D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 2.36D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.40 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 -0.020939703 -0.000667651 0.000721971 2 6 0.001089145 -0.000218489 -0.000764214 3 6 0.008683971 0.001233159 0.000092757 4 6 -0.008683978 0.001233179 0.000092751 5 6 -0.001089147 -0.000218484 -0.000764234 6 6 0.020939710 -0.000667669 0.000721960 7 1 -0.003454624 -0.000542706 0.000280121 8 1 -0.000450875 -0.000401208 0.000104091 9 1 0.000450876 -0.000401208 0.000104090 10 1 0.000989551 0.000380231 -0.000199043 11 1 0.003454626 -0.000542709 0.000280122 12 1 -0.000989552 0.000380233 -0.000199041 13 1 0.000589386 0.000187615 -0.000054965 14 1 0.000221046 0.000029044 -0.000180702 15 1 -0.000221047 0.000029048 -0.000180702 16 1 -0.000589385 0.000187616 -0.000054963 ------------------------------------------------------------------- Cartesian Forces: Max 0.020939710 RMS 0.004710409 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 = 0.29025 NET REACTION COORDINATE UP TO THIS POINT = 3.48638 # 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 -1.344509 1.196006 0.187560 2 6 0 -1.371121 0.029718 -0.418699 3 6 0 -0.812737 -1.223109 0.201686 4 6 0 0.812735 -1.223110 0.201687 5 6 0 1.371121 0.029717 -0.418699 6 6 0 1.344511 1.196005 0.187558 7 1 0 -1.589873 2.111180 -0.316999 8 1 0 -1.629529 -0.019797 -1.461518 9 1 0 1.629529 -0.019800 -1.461518 10 1 0 1.078638 1.286430 1.222333 11 1 0 1.589875 2.111178 -0.317001 12 1 0 -1.078636 1.286430 1.222334 13 1 0 -1.159106 -2.102648 -0.324777 14 1 0 -1.136961 -1.306288 1.231655 15 1 0 1.136959 -1.306287 1.231656 16 1 0 1.159104 -2.102649 -0.324775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314719 0.000000 3 C 2.476914 1.505406 0.000000 4 C 3.241300 2.593007 1.625472 0.000000 5 C 3.017023 2.742241 2.593007 1.505406 0.000000 6 C 2.689020 3.017023 3.241301 2.476914 1.314719 7 H 1.073464 2.095395 3.462724 4.142349 3.620817 8 H 2.068543 1.075499 2.209380 3.190434 3.177077 9 H 3.611447 3.177078 3.190433 2.209380 1.075499 10 H 2.636394 3.205250 3.304059 2.722171 2.087550 11 H 3.114921 3.620817 4.142349 3.462724 2.095395 12 H 1.072205 2.087549 2.722171 3.304058 3.205250 13 H 3.343349 2.144938 1.082000 2.222366 3.310264 14 H 2.719318 2.136215 1.082994 2.206597 3.286191 15 H 3.675500 3.286191 2.206597 1.082994 2.136215 16 H 4.172733 3.310265 2.222366 1.082000 2.144938 6 7 8 9 10 6 C 0.000000 7 H 3.114921 0.000000 8 H 3.611446 2.419207 0.000000 9 H 2.068543 4.026854 3.259058 0.000000 10 H 1.072205 3.189155 4.030317 3.035256 0.000000 11 H 1.073464 3.179749 4.026852 2.419207 1.819649 12 H 2.636395 1.819649 3.035256 4.030318 2.157274 13 H 4.172732 4.235796 2.419038 3.661546 4.345906 14 H 3.675502 3.779226 3.025040 4.069607 3.410448 15 H 2.719317 4.638214 4.069607 3.025040 2.593390 16 H 3.343349 5.031232 3.661548 2.419038 3.726376 11 12 13 14 15 11 H 0.000000 12 H 3.189156 0.000000 13 H 5.031231 3.726376 0.000000 14 H 4.638216 2.593391 1.748474 0.000000 15 H 3.779225 3.410445 2.885929 2.273920 0.000000 16 H 4.235796 4.345905 2.318210 2.885929 1.748474 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5226232 3.6287061 2.3246641 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3286571609 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.660885633 A.U. after 10 cycles Convg = 0.9194D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-01 1.55D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-03 2.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.21D-07 1.04D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.72D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-12 3.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 2.30D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.21 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 -0.018757316 -0.000824135 0.000608059 2 6 -0.000025409 -0.000099513 -0.000655954 3 6 0.005024971 0.001268349 0.000012961 4 6 -0.005024976 0.001268366 0.000012961 5 6 0.000025407 -0.000099510 -0.000655971 6 6 0.018757321 -0.000824151 0.000608048 7 1 -0.003034179 -0.000580237 0.000248563 8 1 -0.000369015 -0.000325031 0.000064809 9 1 0.000369015 -0.000325031 0.000064808 10 1 0.001071230 0.000332973 -0.000136442 11 1 0.003034180 -0.000580240 0.000248564 12 1 -0.001071231 0.000332975 -0.000136440 13 1 0.000334245 0.000153630 -0.000031092 14 1 0.000122243 0.000073961 -0.000110892 15 1 -0.000122244 0.000073965 -0.000110892 16 1 -0.000334244 0.000153630 -0.000031090 ------------------------------------------------------------------- Cartesian Forces: Max 0.018757321 RMS 0.004038785 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 = 0.29031 NET REACTION COORDINATE UP TO THIS POINT = 3.77669 # 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 -1.370731 1.194679 0.188541 2 6 0 -1.371861 0.029440 -0.419685 3 6 0 -0.807055 -1.221246 0.201675 4 6 0 0.807054 -1.221246 0.201676 5 6 0 1.371861 0.029438 -0.419685 6 6 0 1.370732 1.194677 0.188540 7 1 0 -1.640154 2.103937 -0.314474 8 1 0 -1.635506 -0.024718 -1.460960 9 1 0 1.635506 -0.024721 -1.460961 10 1 0 1.097403 1.291563 1.221065 11 1 0 1.640156 2.103936 -0.314476 12 1 0 -1.097402 1.291563 1.221066 13 1 0 -1.154726 -2.100268 -0.325067 14 1 0 -1.135509 -1.304692 1.230310 15 1 0 1.135507 -1.304691 1.230311 16 1 0 1.154725 -2.100270 -0.325065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314428 0.000000 3 C 2.480845 1.506422 0.000000 4 C 3.252631 2.588044 1.614109 0.000000 5 C 3.041305 2.743722 2.588044 1.506422 0.000000 6 C 2.741462 3.041304 3.252632 2.480845 1.314428 7 H 1.073482 2.094419 3.466599 4.160779 3.658804 8 H 2.068306 1.075498 2.209608 3.187811 3.182993 9 H 3.639403 3.182993 3.187810 2.209608 1.075498 10 H 2.677158 3.222155 3.313658 2.727209 2.088145 11 H 3.185155 3.658804 4.160779 3.466599 2.094419 12 H 1.072475 2.088145 2.727209 3.313657 3.222155 13 H 3.341725 2.142838 1.082133 2.213305 3.305790 14 H 2.717989 2.135006 1.083022 2.199683 3.284706 15 H 3.689629 3.284705 2.199683 1.083022 2.135006 16 H 4.183109 3.305791 2.213305 1.082133 2.142838 6 7 8 9 10 6 C 0.000000 7 H 3.185154 0.000000 8 H 3.639402 2.417773 0.000000 9 H 2.068306 4.071310 3.271012 0.000000 10 H 1.072475 3.242229 4.049031 3.035691 0.000000 11 H 1.073482 3.280309 4.071309 2.417773 1.820004 12 H 2.677159 1.820004 3.035691 4.049032 2.194805 13 H 4.183109 4.232150 2.414396 3.658353 4.355127 14 H 3.689631 3.776212 3.021798 4.069372 3.424401 15 H 2.717988 4.659335 4.069372 3.021798 2.596550 16 H 3.341725 5.048447 3.658355 2.414397 3.728047 11 12 13 14 15 11 H 0.000000 12 H 3.242230 0.000000 13 H 5.048446 3.728047 0.000000 14 H 4.659337 2.596551 1.747143 0.000000 15 H 3.776211 3.424398 2.880506 2.271017 0.000000 16 H 4.232150 4.355127 2.309452 2.880505 1.747143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5323303 3.5781036 2.3065421 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9780996634 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.663399348 A.U. after 10 cycles Convg = 0.8486D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 9.80D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 6.85D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-12 3.30D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 2.21D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016677948 -0.000932506 0.000508809 2 6 -0.000958661 0.000005814 -0.000590409 3 6 0.002805566 0.001253465 -0.000008142 4 6 -0.002805570 0.001253479 -0.000008139 5 6 0.000958659 0.000005815 -0.000590424 6 6 0.016677953 -0.000932521 0.000508797 7 1 -0.002588889 -0.000561336 0.000210577 8 1 -0.000298774 -0.000252237 0.000024479 9 1 0.000298774 -0.000252238 0.000024479 10 1 0.001106457 0.000261818 -0.000079834 11 1 0.002588890 -0.000561339 0.000210577 12 1 -0.001106458 0.000261819 -0.000079833 13 1 0.000181031 0.000121490 -0.000002446 14 1 0.000064560 0.000103491 -0.000063024 15 1 -0.000064561 0.000103495 -0.000063023 16 1 -0.000181030 0.000121490 -0.000002443 ------------------------------------------------------------------- Cartesian Forces: Max 0.016677953 RMS 0.003527118 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 = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 4.06715 # 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 -1.397291 1.193030 0.189523 2 6 0 -1.374028 0.029255 -0.420739 3 6 0 -0.803416 -1.219139 0.201657 4 6 0 0.803415 -1.219139 0.201658 5 6 0 1.374028 0.029254 -0.420739 6 6 0 1.397292 1.193029 0.189522 7 1 0 -1.688915 2.096136 -0.312177 8 1 0 -1.640974 -0.029042 -1.460964 9 1 0 1.640974 -0.029044 -1.460964 10 1 0 1.119180 1.295964 1.220475 11 1 0 1.688917 2.096134 -0.312178 12 1 0 -1.119179 1.295964 1.220476 13 1 0 -1.151977 -2.098106 -0.324831 14 1 0 -1.134603 -1.302393 1.229451 15 1 0 1.134601 -1.302393 1.229452 16 1 0 1.151976 -2.098108 -0.324829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314280 0.000000 3 C 2.484228 1.507137 0.000000 4 C 3.265243 2.585947 1.606831 0.000000 5 C 3.067083 2.748055 2.585947 1.507137 0.000000 6 C 2.794583 3.067083 3.265243 2.484228 1.314280 7 H 1.073474 2.093546 3.469752 4.179328 3.696675 8 H 2.068078 1.075513 2.209557 3.186798 3.189937 9 H 3.667237 3.189938 3.186797 2.209557 1.075513 10 H 2.721412 3.242563 3.325674 2.731929 2.088800 11 H 3.254532 3.696674 4.179328 3.469752 2.093546 12 H 1.072757 2.088800 2.731929 3.325673 3.242564 13 H 3.340107 2.141068 1.082251 2.207562 3.303870 14 H 2.716172 2.133949 1.083041 2.195269 3.284759 15 H 3.703925 3.284758 2.195269 1.083041 2.133949 16 H 4.194628 3.303871 2.207562 1.082251 2.141068 6 7 8 9 10 6 C 0.000000 7 H 3.254532 0.000000 8 H 3.667236 2.416276 0.000000 9 H 2.068078 4.113911 3.281947 0.000000 10 H 1.072757 3.297680 4.069914 3.036121 0.000000 11 H 1.073474 3.377832 4.113909 2.416276 1.820412 12 H 2.721413 1.820412 3.036121 4.069915 2.238359 13 H 4.194627 4.228490 2.410590 3.656828 4.366444 14 H 3.703927 3.772781 3.019299 4.069838 3.439634 15 H 2.716172 4.679622 4.069838 3.019300 2.598418 16 H 3.340107 5.065817 3.656830 2.410591 3.729445 11 12 13 14 15 11 H 0.000000 12 H 3.297681 0.000000 13 H 5.065816 3.729445 0.000000 14 H 4.679623 2.598418 1.746211 0.000000 15 H 3.772781 3.439631 2.877046 2.269205 0.000000 16 H 4.228490 4.366444 2.303952 2.877045 1.746211 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5433942 3.5224580 2.2865287 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5606544084 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.665599735 A.U. after 10 cycles Convg = 0.7765D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-03 1.90D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-07 9.20D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.93D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-12 3.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 2.15D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.11 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 -0.014746922 -0.001014145 0.000429013 2 6 -0.001589656 0.000071119 -0.000545752 3 6 0.001590158 0.001241536 -0.000003269 4 6 -0.001590161 0.001241549 -0.000003263 5 6 0.001589654 0.000071119 -0.000545765 6 6 0.014746927 -0.001014158 0.000429001 7 1 -0.002174904 -0.000508826 0.000171960 8 1 -0.000237151 -0.000192150 -0.000008717 9 1 0.000237151 -0.000192151 -0.000008717 10 1 0.001101628 0.000184292 -0.000033667 11 1 0.002174905 -0.000508828 0.000171960 12 1 -0.001101628 0.000184293 -0.000033666 13 1 0.000102115 0.000096622 0.000023333 14 1 0.000039482 0.000121552 -0.000032894 15 1 -0.000039483 0.000121556 -0.000032892 16 1 -0.000102114 0.000096622 0.000023337 ------------------------------------------------------------------- Cartesian Forces: Max 0.014746927 RMS 0.003109010 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 = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 4.35771 # 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 -1.423988 1.191052 0.190499 2 6 0 -1.377400 0.029140 -0.421880 3 6 0 -0.801014 -1.216751 0.201660 4 6 0 0.801013 -1.216752 0.201661 5 6 0 1.377400 0.029138 -0.421880 6 6 0 1.423989 1.191051 0.190498 7 1 0 -1.735515 2.088087 -0.310090 8 1 0 -1.645794 -0.032787 -1.461550 9 1 0 1.645794 -0.032790 -1.461550 10 1 0 1.143586 1.299314 1.220576 11 1 0 1.735517 2.088085 -0.310092 12 1 0 -1.143584 1.299314 1.220577 13 1 0 -1.150111 -2.096116 -0.324034 14 1 0 -1.133893 -1.299449 1.228973 15 1 0 1.133891 -1.299448 1.228974 16 1 0 1.150109 -2.096117 -0.324032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314237 0.000000 3 C 2.487114 1.507736 0.000000 4 C 3.278456 2.585833 1.602027 0.000000 5 C 3.093998 2.754800 2.585833 1.507736 0.000000 6 C 2.847976 3.093998 3.278456 2.487114 1.314237 7 H 1.073457 2.092846 3.472338 4.197359 3.733899 8 H 2.067909 1.075539 2.209455 3.186677 3.197569 9 H 3.694674 3.197569 3.186676 2.209455 1.075539 10 H 2.768611 3.265941 3.339198 2.736079 2.089420 11 H 3.322308 3.733899 4.197359 3.472338 2.092846 12 H 1.073036 2.089420 2.736079 3.339197 3.265941 13 H 3.338447 2.139614 1.082361 2.203751 3.303723 14 H 2.713886 2.133016 1.083059 2.192275 3.285887 15 H 3.718032 3.285886 2.192275 1.083059 2.133016 16 H 4.206685 3.303724 2.203751 1.082361 2.139614 6 7 8 9 10 6 C 0.000000 7 H 3.322307 0.000000 8 H 3.694673 2.414956 0.000000 9 H 2.067909 4.154182 3.291588 0.000000 10 H 1.073036 3.354746 4.092545 3.036530 0.000000 11 H 1.073457 3.471032 4.154180 2.414956 1.820847 12 H 2.768612 1.820847 3.036530 4.092546 2.287170 13 H 4.206685 4.224978 2.407690 3.656274 4.379019 14 H 3.718034 3.769093 3.017513 4.070626 3.455510 15 H 2.713886 4.698681 4.070626 3.017514 2.598794 16 H 3.338446 5.082773 3.656276 2.407690 3.730256 11 12 13 14 15 11 H 0.000000 12 H 3.354747 0.000000 13 H 5.082772 3.730256 0.000000 14 H 4.698683 2.598795 1.745500 0.000000 15 H 3.769092 3.455507 2.874574 2.267784 0.000000 16 H 4.224978 4.379018 2.300220 2.874573 1.745500 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5558909 3.4639850 2.2654683 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1040144153 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.667532102 A.U. after 10 cycles Convg = 0.7051D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-01 1.53D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.34D-05 1.04D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.93D-07 9.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-09 6.91D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-12 3.05D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-14 2.11D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.14 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 -0.012987258 -0.001077347 0.000365889 2 6 -0.001912100 0.000107622 -0.000512368 3 6 0.000945196 0.001235748 0.000012814 4 6 -0.000945198 0.001235759 0.000012822 5 6 0.001912098 0.000107620 -0.000512378 6 6 0.012987262 -0.001077358 0.000365876 7 1 -0.001817030 -0.000446010 0.000137179 8 1 -0.000179148 -0.000144411 -0.000033102 9 1 0.000179148 -0.000144412 -0.000033102 10 1 0.001068188 0.000112468 0.000000822 11 1 0.001817031 -0.000446012 0.000137178 12 1 -0.001068189 0.000112469 0.000000824 13 1 0.000064489 0.000079513 0.000043032 14 1 0.000031142 0.000132417 -0.000014261 15 1 -0.000031143 0.000132420 -0.000014260 16 1 -0.000064488 0.000079513 0.000043035 ------------------------------------------------------------------- Cartesian Forces: Max 0.012987262 RMS 0.002746759 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 4.64832 # 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 -1.450714 1.188729 0.191474 2 6 0 -1.381648 0.029078 -0.423127 3 6 0 -0.799343 -1.214054 0.201709 4 6 0 0.799342 -1.214054 0.201710 5 6 0 1.381648 0.029077 -0.423128 6 6 0 1.450715 1.188728 0.191473 7 1 0 -1.779853 2.079947 -0.308194 8 1 0 -1.649732 -0.035981 -1.462720 9 1 0 1.649732 -0.035983 -1.462721 10 1 0 1.170317 1.301462 1.221351 11 1 0 1.779855 2.079945 -0.308196 12 1 0 -1.170316 1.301462 1.221352 13 1 0 -1.148679 -2.094220 -0.322696 14 1 0 -1.133191 -1.295880 1.228797 15 1 0 1.133189 -1.295879 1.228798 16 1 0 1.148678 -2.094222 -0.322694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314266 0.000000 3 C 2.489529 1.508270 0.000000 4 C 3.291842 2.586990 1.598685 0.000000 5 C 3.121667 2.763297 2.586990 1.508270 0.000000 6 C 2.901429 3.121667 3.291843 2.489529 1.314266 7 H 1.073438 2.092328 3.474455 4.214581 3.770195 8 H 2.067821 1.075572 2.209376 3.186872 3.205348 9 H 3.721431 3.205348 3.186871 2.209376 1.075572 10 H 2.818361 3.291777 3.353662 2.739546 2.089960 11 H 3.388290 3.770194 4.214581 3.474455 2.092328 12 H 1.073304 2.089960 2.739546 3.353661 3.291778 13 H 3.336668 2.138401 1.082465 2.201018 3.304699 14 H 2.711114 2.132158 1.083079 2.190043 3.287671 15 H 3.731738 3.287670 2.190043 1.083079 2.132158 16 H 4.218883 3.304700 2.201018 1.082465 2.138401 6 7 8 9 10 6 C 0.000000 7 H 3.388290 0.000000 8 H 3.721430 2.413920 0.000000 9 H 2.067821 4.191914 3.299465 0.000000 10 H 1.073304 3.413071 4.116512 3.036913 0.000000 11 H 1.073438 3.559708 4.191913 2.413920 1.821287 12 H 2.818362 1.821287 3.036913 4.116513 2.340633 13 H 4.218883 4.221642 2.405631 3.656105 4.392321 14 H 3.731741 3.765198 3.016360 4.071396 3.471655 15 H 2.711114 4.716392 4.071396 3.016360 2.597617 16 H 3.336668 5.099038 3.656107 2.405631 3.730309 11 12 13 14 15 11 H 0.000000 12 H 3.413072 0.000000 13 H 5.099037 3.730310 0.000000 14 H 4.716394 2.597617 1.744912 0.000000 15 H 3.765198 3.471652 2.872526 2.266380 0.000000 16 H 4.221642 4.392320 2.297357 2.872525 1.744912 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5699411 3.4043071 2.2440032 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6301217135 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.669230464 A.U. after 10 cycles Convg = 0.5853D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.22D-01 1.52D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-03 1.85D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.17D-05 1.00D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-09 6.80D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-12 3.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 2.06D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011407661 -0.001122075 0.000314637 2 6 -0.001983015 0.000134571 -0.000486878 3 6 0.000592728 0.001220136 0.000036037 4 6 -0.000592729 0.001220147 0.000036048 5 6 0.001983013 0.000134569 -0.000486886 6 6 0.011407664 -0.001122084 0.000314624 7 1 -0.001517789 -0.000385717 0.000107508 8 1 -0.000121103 -0.000105104 -0.000050306 9 1 0.000121103 -0.000105105 -0.000050307 10 1 0.001018283 0.000051467 0.000024749 11 1 0.001517790 -0.000385719 0.000107507 12 1 -0.001018283 0.000051467 0.000024751 13 1 0.000045835 0.000068115 0.000056711 14 1 0.000028508 0.000138607 -0.000002456 15 1 -0.000028509 0.000138611 -0.000002455 16 1 -0.000045834 0.000068115 0.000056715 ------------------------------------------------------------------- Cartesian Forces: Max 0.011407664 RMS 0.002424563 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 4.93897 # 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 -1.477420 1.186047 0.192451 2 6 0 -1.386415 0.029078 -0.424501 3 6 0 -0.798120 -1.211048 0.201831 4 6 0 0.798119 -1.211049 0.201832 5 6 0 1.386415 0.029077 -0.424502 6 6 0 1.477422 1.186046 0.192449 7 1 0 -1.822045 2.071780 -0.306492 8 1 0 -1.652441 -0.038598 -1.464494 9 1 0 1.652441 -0.038601 -1.464495 10 1 0 1.199204 1.302347 1.222783 11 1 0 1.822047 2.071778 -0.306494 12 1 0 -1.199203 1.302347 1.222784 13 1 0 -1.147472 -2.092356 -0.320849 14 1 0 -1.132441 -1.291690 1.228879 15 1 0 1.132438 -1.291689 1.228880 16 1 0 1.147470 -2.092358 -0.320846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314339 0.000000 3 C 2.491506 1.508740 0.000000 4 C 3.305183 2.588898 1.596239 0.000000 5 C 3.149724 2.772830 2.588898 1.508740 0.000000 6 C 2.954842 3.149724 3.305183 2.491506 1.314339 7 H 1.073421 2.091968 3.476172 4.230912 3.805362 8 H 2.067814 1.075609 2.209331 3.186931 3.212602 9 H 3.747167 3.212602 3.186930 2.209331 1.075609 10 H 2.870441 3.319666 3.368798 2.742329 2.090409 11 H 3.452528 3.805361 4.230912 3.476172 2.091968 12 H 1.073554 2.090409 2.742329 3.368797 3.319666 13 H 3.334707 2.137364 1.082564 2.198913 3.306328 14 H 2.707836 2.131337 1.083098 2.188239 3.289791 15 H 3.744960 3.289790 2.188239 1.083098 2.131337 16 H 4.231012 3.306329 2.198913 1.082564 2.137364 6 7 8 9 10 6 C 0.000000 7 H 3.452528 0.000000 8 H 3.747166 2.413178 0.000000 9 H 2.067814 4.226905 3.304882 0.000000 10 H 1.073554 3.472557 4.141433 3.037272 0.000000 11 H 1.073421 3.644092 4.226904 2.413178 1.821714 12 H 2.870441 1.821714 3.037272 4.141434 2.398407 13 H 4.231012 4.218446 2.404338 3.655865 4.406097 14 H 3.744962 3.761096 3.015775 4.071862 3.487926 15 H 2.707835 4.732786 4.071862 3.015775 2.594902 16 H 3.334707 5.114515 3.655867 2.404339 3.729542 11 12 13 14 15 11 H 0.000000 12 H 3.472559 0.000000 13 H 5.114515 3.729543 0.000000 14 H 4.732788 2.594903 1.744405 0.000000 15 H 3.761096 3.487923 2.870665 2.264879 0.000000 16 H 4.218446 4.406097 2.294942 2.870664 1.744405 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5855796 3.3445569 2.2225832 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1540870436 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3575195 trying DSYEV. SCF Done: E(RHF) = -231.670723139 A.U. after 10 cycles Convg = 0.5440D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-01 1.51D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.99D-03 1.83D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-05 9.64D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-07 8.67D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-09 6.61D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-12 2.95D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 2.00D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.28 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 -0.010006482 -0.001148399 0.000270779 2 6 -0.001875649 0.000164712 -0.000466398 3 6 0.000388302 0.001183412 0.000064887 4 6 -0.000388303 0.001183421 0.000064899 5 6 0.001875648 0.000164709 -0.000466405 6 6 0.010006485 -0.001148407 0.000270765 7 1 -0.001269853 -0.000332060 0.000082129 8 1 -0.000061543 -0.000070720 -0.000062048 9 1 0.000061543 -0.000070722 -0.000062048 10 1 0.000961916 0.000001675 0.000039836 11 1 0.001269853 -0.000332061 0.000082128 12 1 -0.000961916 0.000001676 0.000039837 13 1 0.000034891 0.000060198 0.000065512 14 1 0.000026617 0.000141182 0.000005305 15 1 -0.000026618 0.000141186 0.000005306 16 1 -0.000034890 0.000060198 0.000065515 ------------------------------------------------------------------- Cartesian Forces: Max 0.010006485 RMS 0.002136380 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 5.22963 # 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 -1.504085 1.182997 0.193428 2 6 0 -1.391351 0.029168 -0.426022 3 6 0 -0.797188 -1.207765 0.202057 4 6 0 0.797186 -1.207766 0.202057 5 6 0 1.391351 0.029167 -0.426022 6 6 0 1.504087 1.182996 0.193427 7 1 0 -1.862228 2.063614 -0.305014 8 1 0 -1.653473 -0.040556 -1.466912 9 1 0 1.653473 -0.040558 -1.466913 10 1 0 1.230211 1.301941 1.224860 11 1 0 1.862230 2.063612 -0.305016 12 1 0 -1.230210 1.301941 1.224862 13 1 0 -1.146412 -2.090482 -0.318527 14 1 0 -1.131655 -1.286891 1.229194 15 1 0 1.131652 -1.286890 1.229196 16 1 0 1.146410 -2.090483 -0.318524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314439 0.000000 3 C 2.493095 1.509145 0.000000 4 C 3.318384 2.591175 1.594374 0.000000 5 C 3.177829 2.782703 2.591175 1.509145 0.000000 6 C 3.008172 3.177829 3.318385 2.493095 1.314439 7 H 1.073404 2.091730 3.477550 4.246355 3.839192 8 H 2.067880 1.075650 2.209312 3.186467 3.218582 9 H 3.771471 3.218582 3.186466 2.209312 1.075650 10 H 2.924786 3.349321 3.384538 2.744497 2.090773 11 H 3.515112 3.839192 4.246355 3.477550 2.091730 12 H 1.073783 2.090773 2.744497 3.384537 3.349321 13 H 3.332520 2.136461 1.082660 2.197218 3.308278 14 H 2.704046 2.130539 1.083116 2.186710 3.292007 15 H 3.757695 3.292006 2.186710 1.083116 2.130539 16 H 4.242982 3.308279 2.197218 1.082660 2.136461 6 7 8 9 10 6 C 0.000000 7 H 3.515111 0.000000 8 H 3.771470 2.412699 0.000000 9 H 2.067880 4.258838 3.306946 0.000000 10 H 1.073783 3.533248 4.166962 3.037614 0.000000 11 H 1.073404 3.724458 4.258837 2.412699 1.822117 12 H 2.924787 1.822117 3.037614 4.166963 2.460421 13 H 4.242982 4.215339 2.403768 3.655179 4.420284 14 H 3.757697 3.756783 3.015732 4.071765 3.504352 15 H 2.704045 4.747947 4.071765 3.015732 2.590710 16 H 3.332520 5.129192 3.655181 2.403768 3.727948 11 12 13 14 15 11 H 0.000000 12 H 3.533249 0.000000 13 H 5.129191 3.727949 0.000000 14 H 4.747949 2.590711 1.743965 0.000000 15 H 3.756782 3.504348 2.868933 2.263307 0.000000 16 H 4.215339 4.420283 2.292822 2.868932 1.743965 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6027413 3.2855420 2.2015241 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6859610300 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.672035219 A.U. after 10 cycles Convg = 0.4311D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-03 1.81D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-05 9.42D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.40D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.35D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-12 2.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.93D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 53.37 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 -0.008774954 -0.001159397 0.000231027 2 6 -0.001655903 0.000202834 -0.000447721 3 6 0.000262924 0.001124522 0.000097495 4 6 -0.000262925 0.001124531 0.000097509 5 6 0.001655902 0.000202830 -0.000447727 6 6 0.008774957 -0.001159403 0.000231013 7 1 -0.001064031 -0.000285095 0.000059758 8 1 -0.000000826 -0.000039104 -0.000068900 9 1 0.000000826 -0.000039105 -0.000068900 10 1 0.000905923 -0.000038694 0.000047258 11 1 0.001064032 -0.000285096 0.000059757 12 1 -0.000905923 -0.000038694 0.000047259 13 1 0.000027008 0.000054279 0.000070543 14 1 0.000023998 0.000140655 0.000010540 15 1 -0.000024000 0.000140658 0.000010542 16 1 -0.000027007 0.000054279 0.000070547 ------------------------------------------------------------------- Cartesian Forces: Max 0.008774957 RMS 0.001879728 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 5.52029 # 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 -1.530693 1.179576 0.194400 2 6 0 -1.396132 0.029391 -0.427702 3 6 0 -0.796454 -1.204252 0.202420 4 6 0 0.796453 -1.204252 0.202421 5 6 0 1.396132 0.029389 -0.427702 6 6 0 1.530694 1.179575 0.194399 7 1 0 -1.900478 2.055474 -0.303821 8 1 0 -1.652321 -0.041723 -1.470020 9 1 0 1.652320 -0.041726 -1.470020 10 1 0 1.263404 1.300213 1.227579 11 1 0 1.900480 2.055472 -0.303823 12 1 0 -1.263403 1.300213 1.227580 13 1 0 -1.145486 -2.088569 -0.315765 14 1 0 -1.130874 -1.281511 1.229733 15 1 0 1.130872 -1.281509 1.229734 16 1 0 1.145484 -2.088570 -0.315763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314551 0.000000 3 C 2.494355 1.509484 0.000000 4 C 3.331412 2.593523 1.592907 0.000000 5 C 3.205659 2.792265 2.593523 1.509484 0.000000 6 C 3.061388 3.205659 3.331413 2.494354 1.314551 7 H 1.073388 2.091584 3.478643 4.260931 3.871435 8 H 2.068008 1.075693 2.209307 3.185126 3.222506 9 H 3.793870 3.222507 3.185125 2.209307 1.075693 10 H 2.981441 3.380544 3.400928 2.746149 2.091068 11 H 3.576083 3.871434 4.260931 3.478643 2.091584 12 H 1.073992 2.091068 2.746149 3.400927 3.380544 13 H 3.330079 2.135675 1.082754 2.195828 3.310302 14 H 2.699762 2.129768 1.083132 2.185390 3.294133 15 H 3.769985 3.294132 2.185390 1.083132 2.129768 16 H 4.254759 3.310303 2.195828 1.082754 2.135675 6 7 8 9 10 6 C 0.000000 7 H 3.576083 0.000000 8 H 3.793869 2.412434 0.000000 9 H 2.068008 4.287266 3.304641 0.000000 10 H 1.073992 3.595240 4.192765 3.037943 0.000000 11 H 1.073388 3.800958 4.287264 2.412434 1.822491 12 H 2.981442 1.822491 3.037943 4.192766 2.526807 13 H 4.254758 4.212273 2.403906 3.653709 4.434919 14 H 3.769987 3.752271 3.016230 4.070860 3.521061 15 H 2.699761 4.761967 4.070860 3.016230 2.585123 16 H 3.330079 5.143067 3.653711 2.403906 3.725542 11 12 13 14 15 11 H 0.000000 12 H 3.595242 0.000000 13 H 5.143066 3.725542 0.000000 14 H 4.761969 2.585124 1.743594 0.000000 15 H 3.752271 3.521057 2.867354 2.261746 0.000000 16 H 4.212273 4.434918 2.290970 2.867353 1.743594 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6213019 3.2278752 2.1810648 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2328573494 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.673189771 A.U. after 9 cycles Convg = 0.8936D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D-01 1.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-03 1.78D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-05 9.19D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 8.11D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.98D-10 6.04D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-12 2.79D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.65D-15 1.84D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007700722 -0.001159915 0.000193484 2 6 -0.001375693 0.000248875 -0.000428425 3 6 0.000183235 0.001048937 0.000131584 4 6 -0.000183236 0.001048946 0.000131600 5 6 0.001375692 0.000248871 -0.000428430 6 6 0.007700724 -0.001159920 0.000193469 7 1 -0.000892562 -0.000243856 0.000039635 8 1 0.000059495 -0.000009190 -0.000070306 9 1 -0.000059496 -0.000009191 -0.000070306 10 1 0.000854126 -0.000071956 0.000047267 11 1 0.000892562 -0.000243857 0.000039633 12 1 -0.000854126 -0.000071957 0.000047268 13 1 0.000020554 0.000049557 0.000072693 14 1 0.000020549 0.000137548 0.000014068 15 1 -0.000020551 0.000137552 0.000014070 16 1 -0.000020553 0.000049557 0.000072697 ------------------------------------------------------------------- Cartesian Forces: Max 0.007700724 RMS 0.001653331 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 5.81094 # 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 -1.557215 1.175780 0.195350 2 6 0 -1.400462 0.029793 -0.429544 3 6 0 -0.795860 -1.200563 0.202955 4 6 0 0.795859 -1.200564 0.202956 5 6 0 1.400462 0.029791 -0.429545 6 6 0 1.557216 1.175779 0.195348 7 1 0 -1.936797 2.047392 -0.302986 8 1 0 -1.648472 -0.041943 -1.473846 9 1 0 1.648472 -0.041945 -1.473847 10 1 0 1.298890 1.297113 1.230921 11 1 0 1.936799 2.047390 -0.302988 12 1 0 -1.298889 1.297113 1.230922 13 1 0 -1.144704 -2.086600 -0.312608 14 1 0 -1.130150 -1.275594 1.230488 15 1 0 1.130147 -1.275593 1.230490 16 1 0 1.144703 -2.086602 -0.312605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314667 0.000000 3 C 2.495341 1.509760 0.000000 4 C 3.344252 2.595700 1.591719 0.000000 5 C 3.232899 2.800925 2.595700 1.509760 0.000000 6 C 3.114431 3.232899 3.344253 2.495341 1.314667 7 H 1.073373 2.091502 3.479501 4.274646 3.901798 8 H 2.068186 1.075742 2.209301 3.182581 3.223618 9 H 3.813856 3.223618 3.182580 2.209301 1.075742 10 H 3.040471 3.413173 3.418052 2.747388 2.091307 11 H 3.635406 3.901798 4.274647 3.479501 2.091502 12 H 1.074181 2.091307 2.747388 3.418051 3.413173 13 H 3.327358 2.134996 1.082847 2.194687 3.312198 14 H 2.695020 2.129041 1.083145 2.184253 3.296019 15 H 3.781886 3.296017 2.184253 1.083145 2.129040 16 H 4.266323 3.312200 2.194687 1.082847 2.134996 6 7 8 9 10 6 C 0.000000 7 H 3.635406 0.000000 8 H 3.813855 2.412336 0.000000 9 H 2.068186 4.311658 3.296943 0.000000 10 H 1.074181 3.658614 4.218504 3.038265 0.000000 11 H 1.073373 3.873596 4.311657 2.412336 1.822833 12 H 3.040472 1.822833 3.038265 4.218505 2.597779 13 H 4.266322 4.209204 2.404762 3.651153 4.450073 14 H 3.781888 3.747594 3.017280 4.068913 3.538228 15 H 2.695019 4.774927 4.068913 3.017281 2.578234 16 H 3.327358 5.156126 3.651155 2.404763 3.722334 11 12 13 14 15 11 H 0.000000 12 H 3.658616 0.000000 13 H 5.156125 3.722334 0.000000 14 H 4.774929 2.578235 1.743298 0.000000 15 H 3.747594 3.538225 2.865978 2.260297 0.000000 16 H 4.209204 4.450072 2.289406 2.865977 1.743298 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6411207 3.1720540 2.1614014 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8004054393 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.674208448 A.U. after 9 cycles Convg = 0.8935D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-01 1.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.76D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D-05 9.36D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 7.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.52D-10 5.69D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-12 2.70D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.14D-15 1.77D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 53.57 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 -0.006770547 -0.001154646 0.000157386 2 6 -0.001073876 0.000300680 -0.000407338 3 6 0.000131824 0.000964196 0.000164855 4 6 -0.000131826 0.000964206 0.000164873 5 6 0.001073875 0.000300676 -0.000407342 6 6 0.006770550 -0.001154650 0.000157370 7 1 -0.000749641 -0.000207548 0.000021728 8 1 0.000117256 0.000019369 -0.000065024 9 1 -0.000117256 0.000019368 -0.000065024 10 1 0.000808066 -0.000100137 0.000039389 11 1 0.000749641 -0.000207549 0.000021726 12 1 -0.000808066 -0.000100138 0.000039390 13 1 0.000015040 0.000045607 0.000072660 14 1 0.000016554 0.000132478 0.000016343 15 1 -0.000016556 0.000132482 0.000016345 16 1 -0.000015039 0.000045607 0.000072665 ------------------------------------------------------------------- Cartesian Forces: Max 0.006770550 RMS 0.001456254 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 6.10158 # 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 -1.583599 1.171610 0.196253 2 6 0 -1.404087 0.030424 -0.431537 3 6 0 -0.795363 -1.196756 0.203687 4 6 0 0.795362 -1.196757 0.203688 5 6 0 1.404087 0.030423 -0.431538 6 6 0 1.583601 1.171609 0.196251 7 1 0 -1.971137 2.039412 -0.302578 8 1 0 -1.641486 -0.041051 -1.478378 9 1 0 1.641486 -0.041054 -1.478378 10 1 0 1.336745 1.292584 1.234836 11 1 0 1.971139 2.039410 -0.302580 12 1 0 -1.336743 1.292584 1.234837 13 1 0 -1.144082 -2.084561 -0.309107 14 1 0 -1.129530 -1.269209 1.231455 15 1 0 1.129528 -1.269208 1.231457 16 1 0 1.144081 -2.084562 -0.309104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314782 0.000000 3 C 2.496103 1.509976 0.000000 4 C 3.356885 2.597510 1.590725 0.000000 5 C 3.259248 2.808173 2.597510 1.509976 0.000000 6 C 3.167200 3.259248 3.356885 2.496103 1.314782 7 H 1.073358 2.091461 3.480163 4.287495 3.929988 8 H 2.068402 1.075798 2.209281 3.178558 3.221257 9 H 3.830942 3.221257 3.178557 2.209281 1.075798 10 H 3.101886 3.447028 3.435981 2.748305 2.091504 11 H 3.692976 3.929987 4.287495 3.480163 2.091461 12 H 1.074351 2.091504 2.748305 3.435980 3.447029 13 H 3.324337 2.134421 1.082940 2.193763 3.313806 14 H 2.689874 2.128373 1.083155 2.183292 3.297545 15 H 3.793455 3.297544 2.183292 1.083155 2.128373 16 H 4.277649 3.313807 2.193763 1.082940 2.134421 6 7 8 9 10 6 C 0.000000 7 H 3.692976 0.000000 8 H 3.830941 2.412364 0.000000 9 H 2.068402 4.331499 3.282972 0.000000 10 H 1.074351 3.723369 4.243815 3.038583 0.000000 11 H 1.073358 3.942275 4.331498 2.412364 1.823144 12 H 3.101887 1.823144 3.038583 4.243816 2.673488 13 H 4.277649 4.206093 2.406354 3.647260 4.465800 14 H 3.793457 3.742798 3.018885 4.065721 3.556024 15 H 2.689873 4.786894 4.065721 3.018885 2.570161 16 H 3.324336 5.168345 3.647262 2.406354 3.718331 11 12 13 14 15 11 H 0.000000 12 H 3.723370 0.000000 13 H 5.168344 3.718332 0.000000 14 H 4.786896 2.570162 1.743084 0.000000 15 H 3.742797 3.556021 2.864862 2.259058 0.000000 16 H 4.206093 4.465799 2.288163 2.864861 1.743084 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6620695 3.1184912 2.1426978 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3933756749 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.675111638 A.U. after 10 cycles Convg = 0.5161D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-05 9.40D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-10 5.32D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-12 2.61D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-15 1.69D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 53.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005971515 -0.001146796 0.000122610 2 6 -0.000778867 0.000355299 -0.000384115 3 6 0.000098881 0.000877223 0.000195082 4 6 -0.000098883 0.000877233 0.000195101 5 6 0.000778867 0.000355295 -0.000384118 6 6 0.005971517 -0.001146798 0.000122593 7 1 -0.000631120 -0.000175869 0.000006525 8 1 0.000169993 0.000046404 -0.000051761 9 1 -0.000169994 0.000046402 -0.000051761 10 1 0.000767593 -0.000124577 0.000023022 11 1 0.000631121 -0.000175870 0.000006523 12 1 -0.000767593 -0.000124577 0.000023024 13 1 0.000010359 0.000042242 0.000071002 14 1 0.000012335 0.000126072 0.000017632 15 1 -0.000012337 0.000126076 0.000017634 16 1 -0.000010357 0.000042242 0.000071007 ------------------------------------------------------------------- Cartesian Forces: Max 0.005971517 RMS 0.001287415 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 6.39220 # 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 -1.609774 1.167073 0.197077 2 6 0 -1.406812 0.031327 -0.433653 3 6 0 -0.794930 -1.192885 0.204634 4 6 0 0.794929 -1.192886 0.204635 5 6 0 1.406812 0.031325 -0.433653 6 6 0 1.609775 1.167071 0.197075 7 1 0 -2.003451 2.031578 -0.302644 8 1 0 -1.631083 -0.038910 -1.483532 9 1 0 1.631083 -0.038913 -1.483533 10 1 0 1.376943 1.286581 1.239219 11 1 0 2.003453 2.031576 -0.302647 12 1 0 -1.376942 1.286581 1.239221 13 1 0 -1.143631 -2.082438 -0.305331 14 1 0 -1.129059 -1.262444 1.232620 15 1 0 1.129057 -1.262442 1.232622 16 1 0 1.143630 -2.082440 -0.305327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314889 0.000000 3 C 2.496683 1.510134 0.000000 4 C 3.369281 2.598802 1.589860 0.000000 5 C 3.284438 2.813623 2.598802 1.510134 0.000000 6 C 3.219549 3.284437 3.369282 2.496683 1.314889 7 H 1.073346 2.091446 3.480663 4.299469 3.955764 8 H 2.068646 1.075861 2.209234 3.172870 3.214963 9 H 3.844737 3.214963 3.172869 2.209234 1.075861 10 H 3.165568 3.481875 3.454729 2.748974 2.091665 11 H 3.748666 3.955764 4.299469 3.480663 2.091446 12 H 1.074503 2.091665 2.748974 3.454728 3.481875 13 H 3.320998 2.133948 1.083033 2.193031 3.314999 14 H 2.684397 2.127781 1.083160 2.182504 3.298628 15 H 3.804745 3.298626 2.182504 1.083160 2.127781 16 H 4.288703 3.315001 2.193031 1.083033 2.133948 6 7 8 9 10 6 C 0.000000 7 H 3.748666 0.000000 8 H 3.844736 2.412483 0.000000 9 H 2.068646 4.346409 3.262166 0.000000 10 H 1.074503 3.789384 4.268316 3.038898 0.000000 11 H 1.073346 4.006905 4.346408 2.412483 1.823426 12 H 3.165569 1.823426 3.038898 4.268317 2.753885 13 H 4.288703 4.202907 2.408688 3.641867 4.482100 14 H 3.804748 3.737937 3.021018 4.061145 3.574580 15 H 2.684396 4.797939 4.061145 3.021018 2.561056 16 H 3.320997 5.179698 3.641870 2.408689 3.713537 11 12 13 14 15 11 H 0.000000 12 H 3.789386 0.000000 13 H 5.179697 3.713538 0.000000 14 H 4.797942 2.561058 1.742956 0.000000 15 H 3.737937 3.574575 2.864053 2.258116 0.000000 16 H 4.202907 4.482099 2.287262 2.864052 1.742956 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6840523 3.0675030 2.1250744 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0156137064 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.675918217 A.U. after 10 cycles Convg = 0.4949D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-01 1.44D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-05 9.32D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-07 7.54D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-10 4.98D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-12 2.53D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-15 1.60D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 53.79 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 -0.005290941 -0.001137682 0.000089197 2 6 -0.000511029 0.000409456 -0.000358455 3 6 0.000078191 0.000793367 0.000220251 4 6 -0.000078193 0.000793378 0.000220272 5 6 0.000511029 0.000409451 -0.000358458 6 6 0.005290944 -0.001137683 0.000089178 7 1 -0.000533655 -0.000148837 -0.000005428 8 1 0.000215370 0.000071396 -0.000030054 9 1 -0.000215370 0.000071394 -0.000030054 10 1 0.000731617 -0.000145879 -0.000001719 11 1 0.000533656 -0.000148838 -0.000005431 12 1 -0.000731617 -0.000145880 -0.000001718 13 1 0.000006526 0.000039368 0.000068104 14 1 0.000008202 0.000118808 0.000018102 15 1 -0.000008204 0.000118812 0.000018104 16 1 -0.000006524 0.000039368 0.000068109 ------------------------------------------------------------------- Cartesian Forces: Max 0.005290944 RMS 0.001145177 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 6.68281 # 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 -1.635659 1.162182 0.197784 2 6 0 -1.408526 0.032532 -0.435844 3 6 0 -0.794537 -1.188997 0.205797 4 6 0 0.794536 -1.188998 0.205798 5 6 0 1.408526 0.032530 -0.435844 6 6 0 1.635660 1.162181 0.197783 7 1 0 -2.033748 2.023923 -0.303196 8 1 0 -1.617213 -0.035433 -1.489152 9 1 0 1.617213 -0.035437 -1.489152 10 1 0 1.419328 1.279097 1.243905 11 1 0 2.033750 2.023921 -0.303198 12 1 0 -1.419327 1.279097 1.243907 13 1 0 -1.143353 -2.080221 -0.301365 14 1 0 -1.128767 -1.255409 1.233959 15 1 0 1.128764 -1.255406 1.233961 16 1 0 1.143352 -2.080223 -0.301362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314985 0.000000 3 C 2.497118 1.510238 0.000000 4 C 3.381413 2.599484 1.589073 0.000000 5 C 3.308271 2.817052 2.599484 1.510238 0.000000 6 C 3.271319 3.308271 3.381414 2.497117 1.314985 7 H 1.073337 2.091444 3.481031 4.310583 3.979006 8 H 2.068907 1.075931 2.209153 3.165453 3.204554 9 H 3.855025 3.204555 3.165453 2.209153 1.075931 10 H 3.231251 3.517419 3.474242 2.749458 2.091794 11 H 3.802386 3.979006 4.310583 3.481031 2.091444 12 H 1.074635 2.091794 2.749459 3.474240 3.517420 13 H 3.317333 2.133571 1.083128 2.192466 3.315703 14 H 2.678683 2.127275 1.083161 2.181884 3.299225 15 H 3.815814 3.299223 2.181884 1.083161 2.127274 16 H 4.299446 3.315704 2.192465 1.083128 2.133571 6 7 8 9 10 6 C 0.000000 7 H 3.802385 0.000000 8 H 3.855024 2.412663 0.000000 9 H 2.068907 4.356256 3.234426 0.000000 10 H 1.074635 3.856426 4.291639 3.039203 0.000000 11 H 1.073337 4.067497 4.356255 2.412663 1.823679 12 H 3.231252 1.823679 3.039203 4.291641 2.838655 13 H 4.299446 4.199620 2.411750 3.634928 4.498912 14 H 3.815817 3.733076 3.023616 4.055129 3.593968 15 H 2.678682 4.808153 4.055129 3.023616 2.551124 16 H 3.317332 5.190181 3.634931 2.411750 3.707970 11 12 13 14 15 11 H 0.000000 12 H 3.856428 0.000000 13 H 5.190180 3.707970 0.000000 14 H 4.808157 2.551125 1.742914 0.000000 15 H 3.733075 3.593964 2.863575 2.257531 0.000000 16 H 4.199620 4.498911 2.286705 2.863574 1.742914 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7070175 3.0192716 2.1085849 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6695488321 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.676645003 A.U. after 10 cycles Convg = 0.3864D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.34D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-05 9.13D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-07 7.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.35D-10 4.80D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-12 2.46D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.89D-15 1.51D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 53.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004715718 -0.001127167 0.000057120 2 6 -0.000283608 0.000460020 -0.000329779 3 6 0.000065611 0.000716159 0.000238788 4 6 -0.000065614 0.000716171 0.000238812 5 6 0.000283609 0.000460015 -0.000329781 6 6 0.004715721 -0.001127166 0.000057100 7 1 -0.000454455 -0.000126517 -0.000013865 8 1 0.000251239 0.000093566 -0.000000837 9 1 -0.000251238 0.000093564 -0.000000837 10 1 0.000698384 -0.000163990 -0.000033510 11 1 0.000454456 -0.000126518 -0.000013867 12 1 -0.000698385 -0.000163991 -0.000033509 13 1 0.000003547 0.000036935 0.000064190 14 1 0.000004372 0.000110989 0.000017888 15 1 -0.000004374 0.000110993 0.000017891 16 1 -0.000003545 0.000036936 0.000064196 ------------------------------------------------------------------- Cartesian Forces: Max 0.004715721 RMS 0.001027037 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 6.97341 # 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 -1.661192 1.156963 0.198336 2 6 0 -1.409216 0.034054 -0.438047 3 6 0 -0.794163 -1.185129 0.207160 4 6 0 0.794162 -1.185129 0.207161 5 6 0 1.409216 0.034052 -0.438048 6 6 0 1.661193 1.156962 0.198334 7 1 0 -2.062130 2.016462 -0.304209 8 1 0 -1.600085 -0.030607 -1.495009 9 1 0 1.600085 -0.030610 -1.495009 10 1 0 1.463615 1.270181 1.248679 11 1 0 2.062132 2.016460 -0.304212 12 1 0 -1.463614 1.270181 1.248681 13 1 0 -1.143233 -2.077895 -0.297313 14 1 0 -1.128669 -1.248229 1.235439 15 1 0 1.128666 -1.248227 1.235441 16 1 0 1.143232 -2.077896 -0.297308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315067 0.000000 3 C 2.497441 1.510294 0.000000 4 C 3.393263 2.599534 1.588325 0.000000 5 C 3.330664 2.818433 2.599534 1.510294 0.000000 6 C 3.322385 3.330663 3.393264 2.497441 1.315067 7 H 1.073332 2.091448 3.481296 4.320890 3.999764 8 H 2.069172 1.076002 2.209029 3.156378 3.190179 9 H 3.861823 3.190180 3.156377 2.209029 1.076002 10 H 3.298554 3.553339 3.494406 2.749813 2.091894 11 H 3.854145 3.999764 4.320890 3.481296 2.091448 12 H 1.074746 2.091894 2.749814 3.494404 3.553339 13 H 3.313345 2.133279 1.083224 2.192036 3.315889 14 H 2.672848 2.126855 1.083159 2.181425 3.299343 15 H 3.826726 3.299341 2.181425 1.083159 2.126855 16 H 4.309846 3.315891 2.192036 1.083224 2.133279 6 7 8 9 10 6 C 0.000000 7 H 3.854144 0.000000 8 H 3.861822 2.412878 0.000000 9 H 2.069172 4.361230 3.200171 0.000000 10 H 1.074746 3.924191 4.313482 3.039491 0.000000 11 H 1.073332 4.124263 4.361229 2.412878 1.823903 12 H 3.298555 1.823903 3.039491 4.313484 2.927228 13 H 4.309846 4.196210 2.415487 3.626520 4.516122 14 H 3.826730 3.728281 3.026579 4.047721 3.614208 15 H 2.672847 4.817665 4.047720 3.026580 2.540619 16 H 3.313345 5.199824 3.626524 2.415488 3.701668 11 12 13 14 15 11 H 0.000000 12 H 3.924193 0.000000 13 H 5.199823 3.701669 0.000000 14 H 4.817669 2.540621 1.742953 0.000000 15 H 3.728280 3.614203 2.863426 2.257335 0.000000 16 H 4.196210 4.516121 2.286465 2.863424 1.742953 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7309682 2.9738054 2.0931964 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3556448189 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3575195 trying DSYEV. SCF Done: E(RHF) = -231.677306160 A.U. after 10 cycles Convg = 0.2839D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-01 1.41D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-05 8.85D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-07 7.16D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.04D-10 4.60D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-12 2.39D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.57D-15 1.46D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.02 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 -0.004231798 -0.001114264 0.000026152 2 6 -0.000103706 0.000504252 -0.000297228 3 6 0.000058168 0.000647449 0.000249767 4 6 -0.000058171 0.000647462 0.000249793 5 6 0.000103708 0.000504245 -0.000297230 6 6 0.004231800 -0.001114263 0.000026130 7 1 -0.000390935 -0.000108783 -0.000019009 8 1 0.000276000 0.000112110 0.000033323 9 1 -0.000275999 0.000112108 0.000033322 10 1 0.000665913 -0.000178482 -0.000069580 11 1 0.000390935 -0.000108784 -0.000019012 12 1 -0.000665914 -0.000178483 -0.000069579 13 1 0.000001402 0.000034926 0.000059431 14 1 0.000001019 0.000102787 0.000017139 15 1 -0.000001022 0.000102792 0.000017142 16 1 -0.000001400 0.000034926 0.000059438 ------------------------------------------------------------------- Cartesian Forces: Max 0.004231800 RMS 0.000929591 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 7.26403 # 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 -1.686348 1.151445 0.198696 2 6 0 -1.408966 0.035891 -0.440191 3 6 0 -0.793796 -1.181300 0.208693 4 6 0 0.793794 -1.181300 0.208694 5 6 0 1.408966 0.035889 -0.440191 6 6 0 1.686349 1.151444 0.198694 7 1 0 -2.088817 2.009178 -0.305633 8 1 0 -1.580144 -0.024489 -1.500841 9 1 0 1.580144 -0.024492 -1.500842 10 1 0 1.509433 1.259941 1.253303 11 1 0 2.088819 2.009176 -0.305636 12 1 0 -1.509431 1.259940 1.253305 13 1 0 -1.143246 -2.075444 -0.293278 14 1 0 -1.128763 -1.241036 1.237017 15 1 0 1.128759 -1.241033 1.237019 16 1 0 1.143246 -2.075446 -0.293274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315134 0.000000 3 C 2.497689 1.510311 0.000000 4 C 3.404835 2.598992 1.587590 0.000000 5 C 3.351658 2.817932 2.598992 1.510311 0.000000 6 C 3.372697 3.351657 3.404836 2.497688 1.315134 7 H 1.073329 2.091450 3.481488 4.330488 4.018265 8 H 2.069427 1.076070 2.208860 3.145839 3.172286 9 H 3.865388 3.172287 3.145838 2.208860 1.076070 10 H 3.367043 3.589327 3.515071 2.750091 2.091965 11 H 3.904092 4.018265 4.330489 3.481488 2.091450 12 H 1.074835 2.091965 2.750092 3.515070 3.589328 13 H 3.309050 2.133056 1.083321 2.191711 3.315585 14 H 2.667016 2.126519 1.083154 2.181110 3.299035 15 H 3.837563 3.299033 2.181110 1.083154 2.126519 16 H 4.319891 3.315587 2.191711 1.083321 2.133056 6 7 8 9 10 6 C 0.000000 7 H 3.904091 0.000000 8 H 3.865387 2.413104 0.000000 9 H 2.069427 4.361835 3.160287 0.000000 10 H 1.074835 3.992372 4.333653 3.039750 0.000000 11 H 1.073329 4.177635 4.361834 2.413105 1.824097 12 H 3.367044 1.824097 3.039750 4.333655 3.018864 13 H 4.319890 4.192660 2.419815 3.616831 4.533587 14 H 3.837567 3.723622 3.029786 4.039062 3.635274 15 H 2.667015 4.826639 4.039061 3.029786 2.529831 16 H 3.309049 5.208698 3.616835 2.419816 3.694698 11 12 13 14 15 11 H 0.000000 12 H 3.992374 0.000000 13 H 5.208696 3.694699 0.000000 14 H 4.826643 2.529833 1.743058 0.000000 15 H 3.723621 3.635269 2.863575 2.257522 0.000000 16 H 4.192659 4.533586 2.286492 2.863573 1.743058 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7559648 2.9309282 2.0787862 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0721768816 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3575195 trying DSYEV. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3575195 trying DSYEV. SCF Done: E(RHF) = -231.677912813 A.U. after 10 cycles Convg = 0.2538D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D+01 2.32D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-01 1.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-05 8.50D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-07 6.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.76D-10 4.39D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-12 2.34D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.31D-15 1.45D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003824294 -0.001097970 -0.000003915 2 6 0.000026867 0.000540211 -0.000260137 3 6 0.000053698 0.000587795 0.000253061 4 6 -0.000053702 0.000587808 0.000253090 5 6 -0.000026865 0.000540203 -0.000260139 6 6 0.003824296 -0.001097968 -0.000003940 7 1 -0.000340646 -0.000095182 -0.000021525 8 1 0.000288857 0.000126415 0.000068875 9 1 -0.000288857 0.000126413 0.000068874 10 1 0.000632404 -0.000188906 -0.000106385 11 1 0.000340647 -0.000095183 -0.000021529 12 1 -0.000632405 -0.000188908 -0.000106384 13 1 0.000000022 0.000033310 0.000054005 14 1 -0.000001737 0.000094323 0.000016017 15 1 0.000001734 0.000094329 0.000016020 16 1 -0.000000020 0.000033310 0.000054012 ------------------------------------------------------------------- Cartesian Forces: Max 0.003824296 RMS 0.000848854 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 7.55466 # 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 -1.711147 1.145657 0.198839 2 6 0 -1.407932 0.038029 -0.442204 3 6 0 -0.793426 -1.177516 0.210355 4 6 0 0.793425 -1.177516 0.210357 5 6 0 1.407932 0.038027 -0.442205 6 6 0 1.711148 1.145656 0.198837 7 1 0 -2.114120 2.002025 -0.307401 8 1 0 -1.557991 -0.017197 -1.506390 9 1 0 1.557991 -0.017201 -1.506390 10 1 0 1.556381 1.248522 1.257551 11 1 0 2.114122 2.002023 -0.307405 12 1 0 -1.556380 1.248521 1.257553 13 1 0 -1.143358 -2.072853 -0.289363 14 1 0 -1.129032 -1.233943 1.238651 15 1 0 1.129028 -1.233940 1.238654 16 1 0 1.143357 -2.072855 -0.289358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315187 0.000000 3 C 2.497894 1.510298 0.000000 4 C 3.416159 2.597953 1.586851 0.000000 5 C 3.371415 2.815865 2.597953 1.510298 0.000000 6 C 3.422295 3.371414 3.416160 2.497894 1.315187 7 H 1.073328 2.091448 3.481635 4.339513 4.034887 8 H 2.069660 1.076132 2.208645 3.134121 3.151546 9 H 3.866174 3.151546 3.134120 2.208645 1.076132 10 H 3.436305 3.625137 3.536081 2.750341 2.092010 11 H 3.952509 4.034887 4.339514 3.481635 2.091448 12 H 1.074900 2.092010 2.750341 3.536079 3.625137 13 H 3.304472 2.132881 1.083420 2.191455 3.314854 14 H 2.661309 2.126258 1.083147 2.180920 3.298389 15 H 3.848414 3.298387 2.180920 1.083147 2.126258 16 H 4.329590 3.314856 2.191455 1.083420 2.132881 6 7 8 9 10 6 C 0.000000 7 H 3.952508 0.000000 8 H 3.866173 2.413320 0.000000 9 H 2.069660 4.358812 3.115981 0.000000 10 H 1.074900 4.060717 4.352094 3.039972 0.000000 11 H 1.073328 4.228242 4.358810 2.413320 1.824260 12 H 3.436306 1.824260 3.039972 4.352096 3.112761 13 H 4.329589 4.188954 2.424623 3.606126 4.551161 14 H 3.848419 3.719163 3.033105 4.029368 3.657107 15 H 2.661308 4.835263 4.029367 3.033106 2.519048 16 H 3.304471 5.216908 3.606130 2.424624 3.687147 11 12 13 14 15 11 H 0.000000 12 H 4.060720 0.000000 13 H 5.216907 3.687149 0.000000 14 H 4.835268 2.519050 1.743216 0.000000 15 H 3.719162 3.657101 2.863974 2.258060 0.000000 16 H 4.188954 4.551160 2.286715 2.863972 1.743216 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7821189 2.8903090 2.0651600 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8154948103 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3575195 trying DSYEV. SCF Done: E(RHF) = -231.678473061 A.U. after 10 cycles Convg = 0.2628D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D+01 2.30D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-01 1.38D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-05 8.58D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-07 6.60D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-10 4.16D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.30D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-15 1.42D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003478206 -0.001077656 -0.000033045 2 6 0.000110334 0.000566856 -0.000218503 3 6 0.000050668 0.000536880 0.000249264 4 6 -0.000050673 0.000536894 0.000249296 5 6 -0.000110331 0.000566846 -0.000218504 6 6 0.003478208 -0.001077652 -0.000033071 7 1 -0.000301256 -0.000085015 -0.000022279 8 1 0.000289978 0.000136211 0.000102262 9 1 -0.000289976 0.000136208 0.000102260 10 1 0.000596563 -0.000195038 -0.000140513 11 1 0.000301257 -0.000085016 -0.000022283 12 1 -0.000596564 -0.000195041 -0.000140512 13 1 -0.000000701 0.000032030 0.000048133 14 1 -0.000003828 0.000085728 0.000014675 15 1 0.000003824 0.000085734 0.000014678 16 1 0.000000703 0.000032031 0.000048141 ------------------------------------------------------------------- Cartesian Forces: Max 0.003478208 RMS 0.000780777 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 7.84531 # 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 -1.735648 1.139626 0.198746 2 6 0 -1.406321 0.040440 -0.444026 3 6 0 -0.793052 -1.173765 0.212105 4 6 0 0.793051 -1.173765 0.212107 5 6 0 1.406321 0.040438 -0.444026 6 6 0 1.735649 1.139625 0.198744 7 1 0 -2.138412 1.994936 -0.309447 8 1 0 -1.534306 -0.008885 -1.511431 9 1 0 1.534306 -0.008889 -1.511431 10 1 0 1.604073 1.236091 1.261233 11 1 0 2.138414 1.994934 -0.309450 12 1 0 -1.604072 1.236090 1.261236 13 1 0 -1.143528 -2.070105 -0.285648 14 1 0 -1.129449 -1.227044 1.240301 15 1 0 1.129445 -1.227040 1.240304 16 1 0 1.143528 -2.070107 -0.285642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315227 0.000000 3 C 2.498088 1.510265 0.000000 4 C 3.427283 2.596543 1.586103 0.000000 5 C 3.390182 2.812641 2.596543 1.510265 0.000000 6 C 3.471297 3.390182 3.427285 2.498088 1.315227 7 H 1.073329 2.091441 3.481763 4.348121 4.050099 8 H 2.069860 1.076182 2.208388 3.121557 3.128749 9 H 3.864762 3.128749 3.121555 2.208388 1.076182 10 H 3.505984 3.660596 3.557286 2.750605 2.092033 11 H 3.999771 4.050099 4.348122 3.481763 2.091441 12 H 1.074943 2.092033 2.750605 3.557284 3.660597 13 H 3.299639 2.132732 1.083521 2.191238 3.313790 14 H 2.655832 2.126060 1.083138 2.180832 3.297514 15 H 3.859366 3.297511 2.180832 1.083138 2.126060 16 H 4.338971 3.313793 2.191238 1.083521 2.132732 6 7 8 9 10 6 C 0.000000 7 H 3.999770 0.000000 8 H 3.864761 2.413506 0.000000 9 H 2.069860 4.353038 3.068611 0.000000 10 H 1.074943 4.129053 4.368873 3.040150 0.000000 11 H 1.073329 4.276826 4.353035 2.413506 1.824393 12 H 3.505985 1.824393 3.040150 4.368875 3.208145 13 H 4.338970 4.185083 2.429790 3.594712 4.568708 14 H 3.859372 3.714954 3.036421 4.018896 3.679622 15 H 2.655831 4.843733 4.018895 3.036421 2.508531 16 H 3.299639 5.224583 3.594717 2.429791 3.679113 11 12 13 14 15 11 H 0.000000 12 H 4.129056 0.000000 13 H 5.224582 3.679114 0.000000 14 H 4.843738 2.508533 1.743408 0.000000 15 H 3.714953 3.679615 2.864558 2.258893 0.000000 16 H 4.185083 4.568706 2.287056 2.864556 1.743408 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8095815 2.8515190 2.0520823 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5806384869 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.678992359 A.U. after 10 cycles Convg = 0.2726D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D+01 2.29D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-01 1.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-05 8.70D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-07 6.29D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.95D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 2.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-15 1.40D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.36 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 -0.003179397 -0.001053078 -0.000060843 2 6 0.000151623 0.000583904 -0.000173229 3 6 0.000048056 0.000493871 0.000239464 4 6 -0.000048061 0.000493886 0.000239500 5 6 -0.000151618 0.000583892 -0.000173231 6 6 0.003179398 -0.001053073 -0.000060873 7 1 -0.000270561 -0.000077498 -0.000022077 8 1 0.000280431 0.000141585 0.000130710 9 1 -0.000280429 0.000141581 0.000130707 10 1 0.000557744 -0.000196965 -0.000169357 11 1 0.000270562 -0.000077500 -0.000022081 12 1 -0.000557746 -0.000196968 -0.000169357 13 1 -0.000000894 0.000031011 0.000042083 14 1 -0.000005234 0.000077167 0.000013243 15 1 0.000005230 0.000077174 0.000013247 16 1 0.000000897 0.000031011 0.000042092 ------------------------------------------------------------------- Cartesian Forces: Max 0.003179398 RMS 0.000721736 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 8.13597 # 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 -1.759934 1.133371 0.198412 2 6 0 -1.404356 0.043094 -0.445609 3 6 0 -0.792674 -1.170025 0.213900 4 6 0 0.792672 -1.170025 0.213903 5 6 0 1.404356 0.043092 -0.445609 6 6 0 1.759935 1.133370 0.198409 7 1 0 -2.162079 1.987829 -0.311704 8 1 0 -1.509775 0.000279 -1.515796 9 1 0 1.509776 0.000274 -1.515796 10 1 0 1.652156 1.222814 1.264211 11 1 0 2.162082 1.987826 -0.311708 12 1 0 -1.652155 1.222813 1.264214 13 1 0 -1.143719 -2.067187 -0.282191 14 1 0 -1.129979 -1.220399 1.241936 15 1 0 1.129975 -1.220394 1.241939 16 1 0 1.143719 -2.067188 -0.282185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315258 0.000000 3 C 2.498293 1.510221 0.000000 4 C 3.438266 2.594908 1.585346 0.000000 5 C 3.408256 2.808712 2.594908 1.510221 0.000000 6 C 3.519870 3.408255 3.438267 2.498293 1.315258 7 H 1.073330 2.091427 3.481892 4.356473 4.064406 8 H 2.070021 1.076219 2.208098 3.108493 3.104721 9 H 3.861790 3.104722 3.108492 2.208098 1.076219 10 H 3.575792 3.695604 3.578550 2.750916 2.092041 11 H 4.046298 4.064405 4.356474 3.481892 2.091427 12 H 1.074965 2.092041 2.750916 3.578548 3.695605 13 H 3.294582 2.132586 1.083623 2.191031 3.312502 14 H 2.650664 2.125913 1.083129 2.180820 3.296525 15 H 3.870496 3.296522 2.180820 1.083129 2.125912 16 H 4.348075 3.312505 2.191031 1.083623 2.132586 6 7 8 9 10 6 C 0.000000 7 H 4.046296 0.000000 8 H 3.861788 2.413647 0.000000 9 H 2.070021 4.345426 3.019551 0.000000 10 H 1.074965 4.197279 4.384158 3.040283 0.000000 11 H 1.073330 4.324161 4.345423 2.413647 1.824497 12 H 3.575794 1.824498 3.040283 4.384161 3.304311 13 H 4.348074 4.181038 2.435198 3.582905 4.586107 14 H 3.870502 3.711031 3.039636 4.007921 3.702710 15 H 2.650663 4.852229 4.007921 3.039636 2.498487 16 H 3.294581 5.231858 3.582911 2.435199 3.670689 11 12 13 14 15 11 H 0.000000 12 H 4.197282 0.000000 13 H 5.231856 3.670691 0.000000 14 H 4.852235 2.498489 1.743617 0.000000 15 H 3.711030 3.702702 2.865260 2.259954 0.000000 16 H 4.181037 4.586106 2.287438 2.865257 1.743618 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8385266 2.8140947 2.0393087 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3620416825 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.679474121 A.U. after 10 cycles Convg = 0.2819D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D+01 2.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-05 8.82D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-07 5.96D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-10 3.93D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-12 2.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-15 1.37D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.47 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 -0.002915405 -0.001024201 -0.000086625 2 6 0.000157308 0.000591569 -0.000126004 3 6 0.000045247 0.000457680 0.000225003 4 6 -0.000045253 0.000457696 0.000225043 5 6 -0.000157302 0.000591553 -0.000126005 6 6 0.002915405 -0.001024194 -0.000086659 7 1 -0.000246515 -0.000071917 -0.000021516 8 1 0.000261981 0.000142909 0.000152515 9 1 -0.000261979 0.000142904 0.000152512 10 1 0.000515936 -0.000195033 -0.000191320 11 1 0.000246516 -0.000071919 -0.000021521 12 1 -0.000515939 -0.000195036 -0.000191321 13 1 -0.000000690 0.000030158 0.000036125 14 1 -0.000005986 0.000068833 0.000011816 15 1 0.000005981 0.000068840 0.000011820 16 1 0.000000693 0.000030158 0.000036135 ------------------------------------------------------------------- Cartesian Forces: Max 0.002915405 RMS 0.000668814 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 8.42665 # 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 -1.784098 1.126905 0.197840 2 6 0 -1.402264 0.045958 -0.446923 3 6 0 -0.792293 -1.166265 0.215706 4 6 0 0.792292 -1.166265 0.215709 5 6 0 1.402264 0.045955 -0.446924 6 6 0 1.784099 1.126904 0.197837 7 1 0 -2.185491 1.980616 -0.314118 8 1 0 -1.485047 0.010123 -1.519378 9 1 0 1.485048 0.010118 -1.519378 10 1 0 1.700314 1.208845 1.266401 11 1 0 2.185494 1.980613 -0.314123 12 1 0 -1.700314 1.208843 1.266404 13 1 0 -1.143894 -2.064085 -0.279024 14 1 0 -1.130585 -1.214037 1.243532 15 1 0 1.130581 -1.214032 1.243536 16 1 0 1.143895 -2.064087 -0.279017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315281 0.000000 3 C 2.498525 1.510174 0.000000 4 C 3.449164 2.593191 1.584585 0.000000 5 C 3.425941 2.804527 2.593191 1.510174 0.000000 6 C 3.568196 3.425940 3.449165 2.498524 1.315281 7 H 1.073331 2.091407 3.482036 4.364718 4.078300 8 H 2.070138 1.076242 2.207785 3.095268 3.080260 9 H 3.857896 3.080261 3.095267 2.207785 1.076242 10 H 3.645499 3.730117 3.599750 2.751291 2.092039 11 H 4.092503 4.078300 4.364720 3.482036 2.091408 12 H 1.074971 2.092039 2.751292 3.599747 3.730119 13 H 3.289329 2.132423 1.083726 2.190813 3.311100 14 H 2.645857 2.125802 1.083120 2.180862 3.295534 15 H 3.881857 3.295531 2.180862 1.083120 2.125802 16 H 4.356945 3.311103 2.190813 1.083726 2.132423 6 7 8 9 10 6 C 0.000000 7 H 4.092501 0.000000 8 H 3.857893 2.413734 0.000000 9 H 2.070138 4.336861 2.970094 0.000000 10 H 1.074971 4.265344 4.398184 3.040370 0.000000 11 H 1.073331 4.370985 4.336858 2.413735 1.824577 12 H 3.645501 1.824577 3.040370 4.398187 3.400628 13 H 4.356944 4.176813 2.440738 3.571013 4.603253 14 H 3.881864 3.707412 3.042677 3.996719 3.726241 15 H 2.645856 4.860904 3.996718 3.042677 2.489066 16 H 3.289328 5.238861 3.571019 2.440740 3.661967 11 12 13 14 15 11 H 0.000000 12 H 4.265348 0.000000 13 H 5.238859 3.661969 0.000000 14 H 4.860911 2.489069 1.743828 0.000000 15 H 3.707411 3.726232 2.866011 2.261166 0.000000 16 H 4.176812 4.603251 2.287789 2.866008 1.743828 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8691348 2.7775907 2.0266112 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1541355489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.679920360 A.U. after 10 cycles Convg = 0.2873D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D+01 2.27D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-05 8.92D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-07 5.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-10 3.91D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-15 1.33D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.59 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 -0.002675924 -0.000991059 -0.000109594 2 6 0.000134905 0.000590389 -0.000078970 3 6 0.000041936 0.000427098 0.000207298 4 6 -0.000041943 0.000427116 0.000207343 5 6 -0.000134897 0.000590370 -0.000078971 6 6 0.002675923 -0.000991051 -0.000109632 7 1 -0.000227263 -0.000067693 -0.000020950 8 1 0.000236826 0.000140732 0.000166974 9 1 -0.000236823 0.000140726 0.000166969 10 1 0.000471651 -0.000189755 -0.000205720 11 1 0.000227264 -0.000067695 -0.000020955 12 1 -0.000471654 -0.000189759 -0.000205723 13 1 -0.000000217 0.000029375 0.000030502 14 1 -0.000006151 0.000060911 0.000010456 15 1 0.000006145 0.000060920 0.000010461 16 1 0.000000220 0.000029375 0.000030513 ------------------------------------------------------------------- Cartesian Forces: Max 0.002675924 RMS 0.000619872 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 8.71732 # 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 -1.808222 1.120236 0.197044 2 6 0 -1.400252 0.048996 -0.447955 3 6 0 -0.791916 -1.162450 0.217491 4 6 0 0.791914 -1.162449 0.217494 5 6 0 1.400252 0.048993 -0.447955 6 6 0 1.808224 1.120235 0.197040 7 1 0 -2.208973 1.973213 -0.316641 8 1 0 -1.460699 0.020488 -1.522128 9 1 0 1.460700 0.020482 -1.522128 10 1 0 1.748269 1.194322 1.267769 11 1 0 2.208976 1.973210 -0.316646 12 1 0 -1.748269 1.194320 1.267773 13 1 0 -1.144024 -2.060794 -0.276155 14 1 0 -1.131229 -1.207960 1.245074 15 1 0 1.131224 -1.207954 1.245079 16 1 0 1.144025 -2.060796 -0.276145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315302 0.000000 3 C 2.498790 1.510130 0.000000 4 C 3.460026 2.591528 1.583831 0.000000 5 C 3.443529 2.800504 2.591528 1.510130 0.000000 6 C 3.616446 3.443528 3.460028 2.498790 1.315302 7 H 1.073332 2.091384 3.482202 4.372986 4.092234 8 H 2.070210 1.076250 2.207462 3.082190 3.056093 9 H 3.853682 3.056094 3.082188 2.207462 1.076250 10 H 3.714912 3.764129 3.620773 2.751738 2.092033 11 H 4.138759 4.092233 4.372988 3.482202 2.091384 12 H 1.074962 2.092033 2.751738 3.620770 3.764130 13 H 3.283904 2.132224 1.083831 2.190564 3.309692 14 H 2.641436 2.125714 1.083112 2.180934 3.294644 15 H 3.893480 3.294640 2.180934 1.083112 2.125713 16 H 4.365620 3.309696 2.190564 1.083831 2.132225 6 7 8 9 10 6 C 0.000000 7 H 4.138757 0.000000 8 H 3.853679 2.413763 0.000000 9 H 2.070210 4.328148 2.921400 0.000000 10 H 1.074962 4.333220 4.411223 3.040415 0.000000 11 H 1.073332 4.417950 4.328144 2.413763 1.824634 12 H 3.714915 1.824634 3.040415 4.411227 3.496538 13 H 4.365619 4.172406 2.446317 3.559319 4.620047 14 H 3.893488 3.704099 3.045495 3.985546 3.750064 15 H 2.641434 4.869877 3.985545 3.045496 2.480360 16 H 3.283903 5.245709 3.559326 2.446318 3.653022 11 12 13 14 15 11 H 0.000000 12 H 4.333225 0.000000 13 H 5.245707 3.653024 0.000000 14 H 4.869885 2.480363 1.744026 0.000000 15 H 3.704097 3.750054 2.866748 2.262453 0.000000 16 H 4.172405 4.620046 2.288049 2.866744 1.744026 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9015772 2.7416184 2.0137962 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9517933661 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680332260 A.U. after 10 cycles Convg = 0.2876D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D+01 2.25D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D-03 1.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-05 9.01D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 5.77D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-10 3.89D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.34D-15 1.31D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.70 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 -0.002452968 -0.000953725 -0.000129030 2 6 0.000092424 0.000581157 -0.000034349 3 6 0.000038040 0.000400859 0.000187719 4 6 -0.000038047 0.000400880 0.000187772 5 6 -0.000092413 0.000581133 -0.000034351 6 6 0.002452966 -0.000953714 -0.000129074 7 1 -0.000211167 -0.000064391 -0.000020523 8 1 0.000207362 0.000135706 0.000174191 9 1 -0.000207358 0.000135699 0.000174184 10 1 0.000425788 -0.000181740 -0.000212612 11 1 0.000211168 -0.000064394 -0.000020530 12 1 -0.000425792 -0.000181745 -0.000212616 13 1 0.000000410 0.000028571 0.000025398 14 1 -0.000005831 0.000053561 0.000009202 15 1 0.000005824 0.000053571 0.000009208 16 1 -0.000000406 0.000028571 0.000025411 ------------------------------------------------------------------- Cartesian Forces: Max 0.002452968 RMS 0.000573477 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 9.00800 # 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 -1.832376 1.113367 0.196041 2 6 0 -1.398504 0.052176 -0.448704 3 6 0 -0.791547 -1.158544 0.219234 4 6 0 0.791545 -1.158543 0.219237 5 6 0 1.398504 0.052173 -0.448705 6 6 0 1.832377 1.113366 0.196038 7 1 0 -2.232788 1.965546 -0.319233 8 1 0 -1.437222 0.031225 -1.524049 9 1 0 1.437223 0.031219 -1.524049 10 1 0 1.795774 1.179361 1.268328 11 1 0 2.232791 1.965543 -0.319238 12 1 0 -1.795774 1.179359 1.268332 13 1 0 -1.144083 -2.057309 -0.273570 14 1 0 -1.131875 -1.202146 1.246556 15 1 0 1.131868 -1.202139 1.246561 16 1 0 1.144085 -2.057311 -0.273559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315321 0.000000 3 C 2.499089 1.510093 0.000000 4 C 3.470890 2.590039 1.583091 0.000000 5 C 3.461274 2.797008 2.590039 1.510093 0.000000 6 C 3.664753 3.461273 3.470892 2.499088 1.315321 7 H 1.073334 2.091358 3.482393 4.381378 4.106586 8 H 2.070239 1.076245 2.207143 3.069527 3.032845 9 H 3.849680 3.032846 3.069525 2.207143 1.076245 10 H 3.783864 3.797652 3.641514 2.752247 2.092027 11 H 4.185368 4.106585 4.381380 3.482393 2.091358 12 H 1.074943 2.092027 2.752248 3.641511 3.797654 13 H 3.278333 2.131977 1.083935 2.190273 3.308374 14 H 2.637402 2.125635 1.083105 2.181015 3.293941 15 H 3.905369 3.293936 2.181015 1.083105 2.125634 16 H 4.374133 3.308378 2.190273 1.083935 2.131977 6 7 8 9 10 6 C 0.000000 7 H 4.185365 0.000000 8 H 3.849676 2.413733 0.000000 9 H 2.070239 4.319976 2.874445 0.000000 10 H 1.074943 4.400881 4.423556 3.040421 0.000000 11 H 1.073334 4.465580 4.319971 2.413733 1.824673 12 H 3.783867 1.824673 3.040421 4.423561 3.591548 13 H 4.374132 4.167820 2.451857 3.548069 4.636404 14 H 3.905378 3.701079 3.048064 3.974633 3.774014 15 H 2.637400 4.879227 3.974631 3.048065 2.472405 16 H 3.278332 5.252498 3.548077 2.451859 3.643921 11 12 13 14 15 11 H 0.000000 12 H 4.400887 0.000000 13 H 5.252495 3.643923 0.000000 14 H 4.879236 2.472408 1.744200 0.000000 15 H 3.701077 3.774003 2.867415 2.263743 0.000000 16 H 4.167820 4.636402 2.288168 2.867411 1.744200 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9360028 2.7058706 2.0007152 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7506452593 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680710622 A.U. after 10 cycles Convg = 0.2833D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-03 1.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 9.09D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-07 5.74D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.60D-10 3.86D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-12 2.22D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.22D-15 1.30D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.81 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 -0.002240802 -0.000912352 -0.000144439 2 6 0.000037975 0.000564921 0.000005898 3 6 0.000033635 0.000377669 0.000167509 4 6 -0.000033644 0.000377693 0.000167571 5 6 -0.000037962 0.000564891 0.000005896 6 6 0.002240798 -0.000912339 -0.000144490 7 1 -0.000196845 -0.000061692 -0.000020234 8 1 0.000175973 0.000128534 0.000174908 9 1 -0.000175968 0.000128526 0.000174899 10 1 0.000379488 -0.000171642 -0.000212651 11 1 0.000196847 -0.000061695 -0.000020242 12 1 -0.000379492 -0.000171649 -0.000212657 13 1 0.000001087 0.000027674 0.000020930 14 1 -0.000005153 0.000046889 0.000008075 15 1 0.000005146 0.000046900 0.000008082 16 1 -0.000001083 0.000027674 0.000020945 ------------------------------------------------------------------- Cartesian Forces: Max 0.002240802 RMS 0.000528760 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 9.29867 # 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 -1.856602 1.106301 0.194857 2 6 0 -1.397166 0.055467 -0.449185 3 6 0 -0.791190 -1.154513 0.220917 4 6 0 0.791188 -1.154512 0.220922 5 6 0 1.397166 0.055464 -0.449186 6 6 0 1.856603 1.106300 0.194853 7 1 0 -2.257125 1.957554 -0.321863 8 1 0 -1.414994 0.042212 -1.525185 9 1 0 1.414996 0.042204 -1.525185 10 1 0 1.842621 1.164060 1.268125 11 1 0 2.257128 1.957551 -0.321870 12 1 0 -1.842622 1.164056 1.268129 13 1 0 -1.144054 -2.053630 -0.271242 14 1 0 -1.132491 -1.196560 1.247976 15 1 0 1.132483 -1.196551 1.247982 16 1 0 1.144056 -2.053632 -0.271229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315342 0.000000 3 C 2.499413 1.510065 0.000000 4 C 3.481774 2.588819 1.582378 0.000000 5 C 3.479376 2.794332 2.588819 1.510065 0.000000 6 C 3.713205 3.479374 3.481776 2.499412 1.315342 7 H 1.073336 2.091333 3.482605 4.389964 4.121650 8 H 2.070229 1.076229 2.206843 3.057495 3.011012 9 H 3.846323 3.011014 3.057493 2.206843 1.076229 10 H 3.852206 3.830711 3.661883 2.752803 2.092025 11 H 4.232541 4.121649 4.389966 3.482605 2.091333 12 H 1.074916 2.092025 2.752804 3.661879 3.830714 13 H 3.272635 2.131671 1.084041 2.189931 3.307226 14 H 2.633736 2.125554 1.083099 2.181089 3.293491 15 H 3.917503 3.293486 2.181089 1.083099 2.125553 16 H 4.382506 3.307231 2.189931 1.084041 2.131671 6 7 8 9 10 6 C 0.000000 7 H 4.232539 0.000000 8 H 3.846318 2.413650 0.000000 9 H 2.070229 4.312891 2.829990 0.000000 10 H 1.074916 4.468290 4.435446 3.040395 0.000000 11 H 1.073336 4.514253 4.312884 2.413650 1.824699 12 H 3.852210 1.824699 3.040395 4.435452 3.685243 13 H 4.382504 4.163062 2.457302 3.537461 4.652247 14 H 3.917514 3.698328 3.050374 3.964170 3.797923 15 H 2.633734 4.888991 3.964168 3.050374 2.465194 16 H 3.272633 5.259297 3.537471 2.457304 3.634714 11 12 13 14 15 11 H 0.000000 12 H 4.468297 0.000000 13 H 5.259294 3.634717 0.000000 14 H 4.889002 2.465198 1.744341 0.000000 15 H 3.698326 3.797910 2.867969 2.264974 0.000000 16 H 4.163062 4.652245 2.288110 2.867964 1.744341 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9725276 2.6701364 1.9872714 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5473017015 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681056167 A.U. after 10 cycles Convg = 0.2757D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D+01 2.22D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-03 1.70D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-05 9.14D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-07 5.86D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-10 3.82D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-15 1.18D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.92 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 -0.002035719 -0.000867264 -0.000155631 2 6 -0.000020732 0.000542994 0.000040333 3 6 0.000028900 0.000356254 0.000147715 4 6 -0.000028910 0.000356281 0.000147789 5 6 0.000020748 0.000542956 0.000040330 6 6 0.002035715 -0.000867247 -0.000155690 7 1 -0.000183202 -0.000059351 -0.000019996 8 1 0.000144823 0.000119926 0.000170361 9 1 -0.000144818 0.000119916 0.000170348 10 1 0.000333965 -0.000160128 -0.000207003 11 1 0.000183204 -0.000059355 -0.000020005 12 1 -0.000333970 -0.000160137 -0.000207011 13 1 0.000001732 0.000026632 0.000017136 14 1 -0.000004257 0.000040939 0.000007080 15 1 0.000004248 0.000040952 0.000007088 16 1 -0.000001727 0.000026631 0.000017155 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035719 RMS 0.000485267 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 9.58935 # 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 -1.880918 1.099038 0.193517 2 6 0 -1.396339 0.058844 -0.449419 3 6 0 -0.790850 -1.150332 0.222533 4 6 0 0.790848 -1.150331 0.222538 5 6 0 1.396340 0.058841 -0.449420 6 6 0 1.880919 1.099038 0.193512 7 1 0 -2.282092 1.949194 -0.324507 8 1 0 -1.394273 0.053348 -1.525606 9 1 0 1.394276 0.053339 -1.525607 10 1 0 1.888646 1.148489 1.267231 11 1 0 2.282096 1.949190 -0.324515 12 1 0 -1.888647 1.148485 1.267236 13 1 0 -1.143924 -2.049762 -0.269134 14 1 0 -1.133053 -1.191153 1.249336 15 1 0 1.133044 -1.191142 1.249344 16 1 0 1.143927 -2.049765 -0.269119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315366 0.000000 3 C 2.499752 1.510048 0.000000 4 C 3.492684 2.587937 1.581698 0.000000 5 C 3.497970 2.792679 2.587937 1.510048 0.000000 6 C 3.761837 3.497968 3.492686 2.499751 1.315366 7 H 1.073338 2.091311 3.482832 4.398781 4.137620 8 H 2.070187 1.076203 2.206571 3.046245 2.990941 9 H 3.843927 2.990944 3.046243 2.206571 1.076203 10 H 3.919812 3.863333 3.681803 2.753383 2.092030 11 H 4.280397 4.137619 4.398783 3.482832 2.091312 12 H 1.074886 2.092030 2.753384 3.681799 3.863337 13 H 3.266826 2.131300 1.084146 2.189535 3.306305 14 H 2.630406 2.125461 1.083095 2.181141 3.293340 15 H 3.929843 3.293333 2.181141 1.083095 2.125460 16 H 4.390750 3.306311 2.189535 1.084146 2.131300 6 7 8 9 10 6 C 0.000000 7 H 4.280394 0.000000 8 H 3.843920 2.413523 0.000000 9 H 2.070187 4.307272 2.788550 0.000000 10 H 1.074885 4.535396 4.447115 3.040345 0.000000 11 H 1.073338 4.564188 4.307264 2.413523 1.824714 12 H 3.919817 1.824714 3.040345 4.447123 3.777294 13 H 4.390747 4.158142 2.462614 3.527637 4.667517 14 H 3.929856 3.695816 3.052429 3.954297 3.821637 15 H 2.630403 4.899171 3.954294 3.052430 2.458684 16 H 3.266824 5.266151 3.527649 2.462617 3.625439 11 12 13 14 15 11 H 0.000000 12 H 4.535405 0.000000 13 H 5.266147 3.625442 0.000000 14 H 4.899184 2.458688 1.744443 0.000000 15 H 3.695814 3.821622 2.868378 2.266097 0.000000 16 H 4.158141 4.667515 2.287851 2.868372 1.744443 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0112295 2.6343060 1.9734207 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3394901422 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681369707 A.U. after 10 cycles Convg = 0.2659D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.74D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-03 1.69D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-05 9.17D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 6.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-10 3.78D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-15 1.19D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.03 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 -0.001835707 -0.000819001 -0.000162733 2 6 -0.000077033 0.000516907 0.000068203 3 6 0.000024060 0.000335433 0.000129127 4 6 -0.000024072 0.000335466 0.000129217 5 6 0.000077053 0.000516858 0.000068198 6 6 0.001835701 -0.000818978 -0.000162803 7 1 -0.000169466 -0.000057162 -0.000019694 8 1 0.000115653 0.000110554 0.000162107 9 1 -0.000115647 0.000110540 0.000162090 10 1 0.000290326 -0.000147838 -0.000197214 11 1 0.000169467 -0.000057167 -0.000019705 12 1 -0.000290332 -0.000147849 -0.000197226 13 1 0.000002281 0.000025419 0.000013992 14 1 -0.000003276 0.000035692 0.000006208 15 1 0.000003266 0.000035708 0.000006218 16 1 -0.000002275 0.000025418 0.000014014 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835707 RMS 0.000442816 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 9.88001 # 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 -1.905320 1.091580 0.192044 2 6 0 -1.396078 0.062288 -0.449434 3 6 0 -0.790530 -1.145981 0.224079 4 6 0 0.790528 -1.145980 0.224086 5 6 0 1.396080 0.062284 -0.449435 6 6 0 1.905321 1.091580 0.192038 7 1 0 -2.307722 1.940443 -0.327151 8 1 0 -1.375185 0.064570 -1.525398 9 1 0 1.375189 0.064558 -1.525399 10 1 0 1.933740 1.132695 1.265729 11 1 0 2.307726 1.940438 -0.327161 12 1 0 -1.933743 1.132689 1.265735 13 1 0 -1.143690 -2.045713 -0.267207 14 1 0 -1.133546 -1.185879 1.250645 15 1 0 1.133536 -1.185864 1.250655 16 1 0 1.143694 -2.045716 -0.267188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315395 0.000000 3 C 2.500093 1.510041 0.000000 4 C 3.503612 2.587429 1.581058 0.000000 5 C 3.517127 2.792158 2.587429 1.510041 0.000000 6 C 3.810640 3.517124 3.503615 2.500092 1.315395 7 H 1.073340 2.091295 3.483065 4.407836 4.154585 8 H 2.070121 1.076170 2.206338 3.035858 2.972812 9 H 3.842672 2.972815 3.035856 2.206338 1.076170 10 H 3.986586 3.895542 3.701223 2.753963 2.092043 11 H 4.328959 4.154583 4.407839 3.483064 2.091295 12 H 1.074853 2.092043 2.753965 3.701218 3.895547 13 H 3.260921 2.130863 1.084251 2.189084 3.305645 14 H 2.627373 2.125350 1.083093 2.181164 3.293507 15 H 3.942341 3.293499 2.181164 1.083093 2.125349 16 H 4.398864 3.305652 2.189084 1.084251 2.130863 6 7 8 9 10 6 C 0.000000 7 H 4.328955 0.000000 8 H 3.842662 2.413363 0.000000 9 H 2.070121 4.303321 2.750374 0.000000 10 H 1.074853 4.602143 4.458730 3.040278 0.000000 11 H 1.073340 4.615447 4.303311 2.413364 1.824722 12 H 3.986593 1.824722 3.040278 4.458740 3.867483 13 H 4.398861 4.153072 2.467778 3.518671 4.682174 14 H 3.942357 3.693510 3.054247 3.945094 3.845030 15 H 2.627370 4.909737 3.945090 3.054248 2.452810 16 H 3.260918 5.273076 3.518686 2.467782 3.616118 11 12 13 14 15 11 H 0.000000 12 H 4.602155 0.000000 13 H 5.273070 3.616122 0.000000 14 H 4.909754 2.452815 1.744504 0.000000 15 H 3.693507 3.845012 2.868623 2.267082 0.000000 16 H 4.153071 4.682171 2.287383 2.868616 1.744504 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0521506 2.5983628 1.9591669 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1260798377 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681652201 A.U. after 10 cycles Convg = 0.2548D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D+01 2.19D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-03 1.68D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-05 9.19D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-07 5.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-10 3.73D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D-15 1.22D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.14 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 -0.001640033 -0.000768305 -0.000166139 2 6 -0.000125954 0.000488268 0.000089470 3 6 0.000019339 0.000314218 0.000112238 4 6 -0.000019354 0.000314258 0.000112352 5 6 0.000125978 0.000488205 0.000089463 6 6 0.001640027 -0.000768275 -0.000166226 7 1 -0.000155196 -0.000054944 -0.000019234 8 1 0.000089624 0.000100992 0.000151801 9 1 -0.000089617 0.000100975 0.000151778 10 1 0.000249406 -0.000135328 -0.000185002 11 1 0.000155198 -0.000054951 -0.000019247 12 1 -0.000249412 -0.000135342 -0.000185018 13 1 0.000002699 0.000024029 0.000011421 14 1 -0.000002325 0.000031076 0.000005439 15 1 0.000002312 0.000031097 0.000005453 16 1 -0.000002691 0.000024028 0.000011449 ------------------------------------------------------------------- Cartesian Forces: Max 0.001640033 RMS 0.000401392 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 10.17068 # 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 -1.929784 1.083927 0.190459 2 6 0 -1.396392 0.065786 -0.449257 3 6 0 -0.790232 -1.141451 0.225559 4 6 0 0.790229 -1.141449 0.225567 5 6 0 1.396394 0.065781 -0.449258 6 6 0 1.929785 1.083927 0.190452 7 1 0 -2.333979 1.931296 -0.329787 8 1 0 -1.357732 0.075845 -1.524647 9 1 0 1.357739 0.075831 -1.524649 10 1 0 1.977854 1.116698 1.263698 11 1 0 2.333983 1.931290 -0.329800 12 1 0 -1.977858 1.116690 1.263706 13 1 0 -1.143352 -2.041492 -0.265422 14 1 0 -1.133963 -1.180691 1.251911 15 1 0 1.133950 -1.180673 1.251923 16 1 0 1.143358 -2.041495 -0.265397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315430 0.000000 3 C 2.500424 1.510043 0.000000 4 C 3.514542 2.587299 1.580461 0.000000 5 C 3.536852 2.792786 2.587300 1.510043 0.000000 6 C 3.859569 3.536848 3.514545 2.500423 1.315430 7 H 1.073342 2.091284 3.483294 4.417109 4.172541 8 H 2.070039 1.076132 2.206148 3.026350 2.956649 9 H 3.842611 2.956654 3.026347 2.206149 1.076132 10 H 4.052475 3.927362 3.720118 2.754523 2.092067 11 H 4.378174 4.172539 4.417113 3.483294 2.091284 12 H 1.074822 2.092067 2.754525 3.720112 3.927370 13 H 3.254926 2.130362 1.084356 2.188581 3.305254 14 H 2.624596 2.125217 1.083092 2.181155 3.293991 15 H 3.954944 3.293980 2.181155 1.083092 2.125216 16 H 4.406843 3.305264 2.188581 1.084356 2.130363 6 7 8 9 10 6 C 0.000000 7 H 4.378169 0.000000 8 H 3.842598 2.413181 0.000000 9 H 2.070040 4.301072 2.715471 0.000000 10 H 1.074822 4.668476 4.470390 3.040202 0.000000 11 H 1.073342 4.667962 4.301058 2.413182 1.824726 12 H 4.052483 1.824726 3.040202 4.470404 3.955712 13 H 4.406839 4.147864 2.472797 3.510578 4.696201 14 H 3.954964 3.691378 3.055852 3.936585 3.868016 15 H 2.624592 4.920639 3.936580 3.055853 2.447494 16 H 3.254924 5.280065 3.510597 2.472801 3.606758 11 12 13 14 15 11 H 0.000000 12 H 4.668491 0.000000 13 H 5.280057 3.606764 0.000000 14 H 4.920659 2.447500 1.744524 0.000000 15 H 3.691374 3.867992 2.868702 2.267913 0.000000 16 H 4.147862 4.696198 2.286710 2.868692 1.744524 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0953042 2.5623655 1.9445521 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9069666793 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3575195 trying DSYEV. SCF Done: E(RHF) = -231.681904736 A.U. after 10 cycles Convg = 0.2433D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D+01 2.17D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-01 1.23D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-03 1.67D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-05 9.23D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-07 6.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-10 3.68D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-15 1.22D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001448801 -0.000716024 -0.000166404 2 6 -0.000164606 0.000458555 0.000104698 3 6 0.000014923 0.000291907 0.000097246 4 6 -0.000014943 0.000291960 0.000097393 5 6 0.000164637 0.000458470 0.000104689 6 6 0.001448794 -0.000715983 -0.000166514 7 1 -0.000140261 -0.000052535 -0.000018571 8 1 0.000067263 0.000091671 0.000140930 9 1 -0.000067255 0.000091648 0.000140898 10 1 0.000211665 -0.000123025 -0.000171975 11 1 0.000140263 -0.000052544 -0.000018588 12 1 -0.000211672 -0.000123044 -0.000172000 13 1 0.000002971 0.000022473 0.000009321 14 1 -0.000001482 0.000026988 0.000004751 15 1 0.000001465 0.000027015 0.000004769 16 1 -0.000002961 0.000022471 0.000009358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001448801 RMS 0.000361077 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 10.46135 # 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 -1.954280 1.076078 0.188777 2 6 0 -1.397251 0.069334 -0.448914 3 6 0 -0.789955 -1.136741 0.226980 4 6 0 0.789953 -1.136737 0.226991 5 6 0 1.397254 0.069328 -0.448915 6 6 0 1.954280 1.076078 0.188768 7 1 0 -2.360784 1.921762 -0.332416 8 1 0 -1.341820 0.087175 -1.523429 9 1 0 1.341829 0.087156 -1.523430 10 1 0 2.020995 1.100494 1.261210 11 1 0 2.360789 1.921755 -0.332432 12 1 0 -2.021001 1.100482 1.261220 13 1 0 -1.142918 -2.037106 -0.263748 14 1 0 -1.134305 -1.175555 1.253143 15 1 0 1.134288 -1.175531 1.253160 16 1 0 1.142925 -2.037111 -0.263715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315470 0.000000 3 C 2.500735 1.510052 0.000000 4 C 3.525453 2.587531 1.579908 0.000000 5 C 3.557102 2.794505 2.587532 1.510052 0.000000 6 C 3.908559 3.557096 3.525458 2.500734 1.315470 7 H 1.073345 2.091280 3.483513 4.426566 4.191411 8 H 2.069948 1.076092 2.206004 3.017678 2.942350 9 H 3.843690 2.942357 3.017675 2.206005 1.076092 10 H 4.117465 3.958816 3.738488 2.755046 2.092100 11 H 4.427939 4.191408 4.426571 3.483512 2.091281 12 H 1.074793 2.092100 2.755048 3.738481 3.958826 13 H 3.248846 2.129804 1.084461 2.188030 3.305121 14 H 2.622038 2.125062 1.083094 2.181114 3.294772 15 H 3.967606 3.294758 2.181115 1.083094 2.125061 16 H 4.414677 3.305134 2.188030 1.084461 2.129804 6 7 8 9 10 6 C 0.000000 7 H 4.427933 0.000000 8 H 3.843673 2.412987 0.000000 9 H 2.069949 4.300422 2.683648 0.000000 10 H 1.074793 4.734354 4.482137 3.040123 0.000000 11 H 1.073345 4.721573 4.300403 2.412988 1.824727 12 H 4.117476 1.824727 3.040123 4.482157 4.041996 13 H 4.414671 4.142529 2.477686 3.503320 4.709605 14 H 3.967632 3.689393 3.057270 3.928745 3.890550 15 H 2.622034 4.931815 3.928737 3.057270 2.442663 16 H 3.248843 5.287095 3.503345 2.477691 3.597356 11 12 13 14 15 11 H 0.000000 12 H 4.734375 0.000000 13 H 5.287085 3.597363 0.000000 14 H 4.931842 2.442671 1.744507 0.000000 15 H 3.689389 3.890520 2.868621 2.268593 0.000000 16 H 4.142527 4.709601 2.285843 2.868608 1.744507 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1406880 2.5264217 1.9296422 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6828275794 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682128474 A.U. after 10 cycles Convg = 0.2325D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D+01 2.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-03 1.66D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-05 9.32D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-07 5.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-10 3.63D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-15 1.20D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.35 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 -0.001262539 -0.000662956 -0.000164123 2 6 -0.000192158 0.000428915 0.000114814 3 6 0.000010932 0.000268128 0.000084098 4 6 -0.000010960 0.000268199 0.000084296 5 6 0.000192197 0.000428797 0.000114801 6 6 0.001262532 -0.000662898 -0.000164270 7 1 -0.000124759 -0.000049810 -0.000017713 8 1 0.000048545 0.000082845 0.000130599 9 1 -0.000048534 0.000082813 0.000130553 10 1 0.000177190 -0.000111192 -0.000159386 11 1 0.000124761 -0.000049824 -0.000017735 12 1 -0.000177198 -0.000111218 -0.000159423 13 1 0.000003102 0.000020769 0.000007589 14 1 -0.000000787 0.000023314 0.000004118 15 1 0.000000764 0.000023351 0.000004144 16 1 -0.000003088 0.000020765 0.000007638 ------------------------------------------------------------------- Cartesian Forces: Max 0.001262539 RMS 0.000322002 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 10.75203 # 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 -1.978772 1.068032 0.187005 2 6 0 -1.398602 0.072936 -0.448424 3 6 0 -0.789700 -1.131853 0.228353 4 6 0 0.789697 -1.131848 0.228369 5 6 0 1.398606 0.072928 -0.448425 6 6 0 1.978772 1.068033 0.186993 7 1 0 -2.388031 1.911860 -0.335045 8 1 0 -1.327289 0.098582 -1.521802 9 1 0 1.327303 0.098556 -1.521805 10 1 0 2.063211 1.084062 1.258318 11 1 0 2.388038 1.911852 -0.335067 12 1 0 -2.063221 1.084044 1.258330 13 1 0 -1.142394 -2.032564 -0.262162 14 1 0 -1.134579 -1.170445 1.254351 15 1 0 1.134555 -1.170410 1.254374 16 1 0 1.142406 -2.032570 -0.262116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315517 0.000000 3 C 2.501020 1.510068 0.000000 4 C 3.536326 2.588089 1.579397 0.000000 5 C 3.577805 2.797209 2.588090 1.510068 0.000000 6 C 3.957545 3.577797 3.536333 2.501018 1.315517 7 H 1.073347 2.091283 3.483715 4.436164 4.211075 8 H 2.069852 1.076050 2.205905 3.009765 2.929727 9 H 3.845783 2.929737 3.009761 2.205906 1.076050 10 H 4.181578 3.989924 3.756356 2.755520 2.092144 11 H 4.478127 4.211070 4.436170 3.483714 2.091284 12 H 1.074768 2.092144 2.755524 3.756346 3.989940 13 H 3.242681 2.129194 1.084564 2.187438 3.305219 14 H 2.619669 2.124887 1.083098 2.181046 3.295823 15 H 3.980290 3.295803 2.181047 1.083098 2.124885 16 H 4.422352 3.305237 2.187438 1.084564 2.129195 6 7 8 9 10 6 C 0.000000 7 H 4.478118 0.000000 8 H 3.845758 2.412788 0.000000 9 H 2.069852 4.301184 2.654592 0.000000 10 H 1.074768 4.799751 4.493966 3.040044 0.000000 11 H 1.073347 4.776070 4.301156 2.412789 1.824726 12 H 4.181594 1.824726 3.040044 4.493995 4.126432 13 H 4.422344 4.137077 2.482471 3.496823 4.722407 14 H 3.980325 3.687536 3.058528 3.921512 3.912630 15 H 2.619663 4.943203 3.921502 3.058528 2.438250 16 H 3.242676 5.294132 3.496858 2.482479 3.587896 11 12 13 14 15 11 H 0.000000 12 H 4.799780 0.000000 13 H 5.294118 3.587906 0.000000 14 H 4.943241 2.438260 1.744455 0.000000 15 H 3.687530 3.912589 2.868396 2.269134 0.000000 16 H 4.137074 4.722403 2.284800 2.868378 1.744455 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1882962 2.4906595 1.9145132 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4548037171 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682324597 A.U. after 10 cycles Convg = 0.2228D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.14D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-01 1.21D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-03 1.65D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-05 9.37D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-07 5.95D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-10 3.57D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-12 2.11D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-15 1.19D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001081885 -0.000609713 -0.000159828 2 6 -0.000209356 0.000400058 0.000120845 3 6 0.000007419 0.000242805 0.000072573 4 6 -0.000007458 0.000242906 0.000072854 5 6 0.000209409 0.000399886 0.000120827 6 6 0.001081877 -0.000609626 -0.000160031 7 1 -0.000108920 -0.000046696 -0.000016698 8 1 0.000033069 0.000074606 0.000121449 9 1 -0.000033056 0.000074562 0.000121378 10 1 0.000145783 -0.000099933 -0.000147998 11 1 0.000108922 -0.000046716 -0.000016729 12 1 -0.000145792 -0.000099971 -0.000148056 13 1 0.000003109 0.000018938 0.000006133 14 1 -0.000000244 0.000019954 0.000003521 15 1 0.000000212 0.000020006 0.000003558 16 1 -0.000003089 0.000018933 0.000006202 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081885 RMS 0.000284325 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 11.04271 # 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 -2.003231 1.059788 0.185148 2 6 0 -1.400381 0.076597 -0.447803 3 6 0 -0.789465 -1.126797 0.229689 4 6 0 0.789460 -1.126790 0.229713 5 6 0 1.400387 0.076585 -0.447805 6 6 0 2.003230 1.059790 0.185130 7 1 0 -2.415613 1.901612 -0.337682 8 1 0 -1.313958 0.110106 -1.519811 9 1 0 1.313979 0.110066 -1.519815 10 1 0 2.104574 1.067372 1.255060 11 1 0 2.415623 1.901601 -0.337714 12 1 0 -2.104591 1.067345 1.255077 13 1 0 -1.141792 -2.027872 -0.260650 14 1 0 -1.134795 -1.165343 1.255541 15 1 0 1.134761 -1.165292 1.255576 16 1 0 1.141810 -2.027880 -0.260581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315568 0.000000 3 C 2.501273 1.510090 0.000000 4 C 3.547144 2.588932 1.578925 0.000000 5 C 3.598879 2.800768 2.588934 1.510090 0.000000 6 C 4.006461 3.598867 3.547153 2.501271 1.315568 7 H 1.073349 2.091292 3.483896 4.445858 4.231396 8 H 2.069753 1.076008 2.205850 3.002517 2.918560 9 H 3.848734 2.918575 3.002511 2.205851 1.076008 10 H 4.244859 4.020708 3.773755 2.755941 2.092197 11 H 4.528609 4.231388 4.445866 3.483895 2.091293 12 H 1.074746 2.092198 2.755946 3.773742 4.020731 13 H 3.236427 2.128540 1.084667 2.186810 3.305516 14 H 2.617466 2.124696 1.083103 2.180956 3.297108 15 H 3.992967 3.297080 2.180956 1.083103 2.124694 16 H 4.429859 3.305542 2.186809 1.084667 2.128542 6 7 8 9 10 6 C 0.000000 7 H 4.528595 0.000000 8 H 3.848696 2.412586 0.000000 9 H 2.069754 4.303131 2.627937 0.000000 10 H 1.074746 4.864656 4.505844 3.039969 0.000000 11 H 1.073349 4.831236 4.303090 2.412588 1.824724 12 H 4.244883 1.824724 3.039969 4.505888 4.209165 13 H 4.429846 4.131513 2.487183 3.491001 4.734639 14 H 3.993019 3.685793 3.059649 3.914814 3.934276 15 H 2.617457 4.954748 3.914797 3.059650 2.434199 16 H 3.236420 5.301143 3.491052 2.487193 3.578362 11 12 13 14 15 11 H 0.000000 12 H 4.864699 0.000000 13 H 5.301122 3.578376 0.000000 14 H 4.954803 2.434214 1.744374 0.000000 15 H 3.685785 3.934217 2.868044 2.269556 0.000000 16 H 4.131510 4.734633 2.283601 2.868018 1.744374 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2381284 2.4552052 1.8992390 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2241963227 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682494261 A.U. after 10 cycles Convg = 0.2146D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-05 9.39D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 5.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-10 3.51D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-12 2.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.66D-15 1.17D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.56 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 -0.000907373 -0.000556660 -0.000153923 2 6 -0.000217837 0.000372272 0.000123713 3 6 0.000004377 0.000216067 0.000062369 4 6 -0.000004436 0.000216219 0.000062789 5 6 0.000217912 0.000372007 0.000123685 6 6 0.000907368 -0.000556523 -0.000154223 7 1 -0.000093007 -0.000043171 -0.000015573 8 1 0.000020268 0.000066926 0.000113699 9 1 -0.000020251 0.000066858 0.000113583 10 1 0.000117089 -0.000089228 -0.000138104 11 1 0.000093008 -0.000043204 -0.000015619 12 1 -0.000117100 -0.000089286 -0.000138204 13 1 0.000003015 0.000017000 0.000004882 14 1 0.000000161 0.000016827 0.000002943 15 1 -0.000000208 0.000016905 0.000002999 16 1 -0.000002986 0.000016991 0.000004985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907373 RMS 0.000248219 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 11.33339 # 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 -2.027628 1.051343 0.183206 2 6 0 -1.402524 0.080326 -0.447062 3 6 0 -0.789248 -1.121583 0.230996 4 6 0 0.789241 -1.121570 0.231033 5 6 0 1.402534 0.080307 -0.447065 6 6 0 2.027626 1.051347 0.183179 7 1 0 -2.443429 1.891041 -0.340339 8 1 0 -1.301647 0.121789 -1.517485 9 1 0 1.301682 0.121726 -1.517492 10 1 0 2.145161 1.050394 1.251459 11 1 0 2.443442 1.891024 -0.340388 12 1 0 -2.145190 1.050348 1.251483 13 1 0 -1.141118 -2.023033 -0.259205 14 1 0 -1.134966 -1.160243 1.256719 15 1 0 1.134912 -1.160161 1.256775 16 1 0 1.141147 -2.023046 -0.259094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315624 0.000000 3 C 2.501495 1.510117 0.000000 4 C 3.557891 2.590019 1.578489 0.000000 5 C 3.620243 2.805058 2.590021 1.510117 0.000000 6 C 4.055253 3.620223 3.557905 2.501491 1.315624 7 H 1.073351 2.091307 3.484055 4.455609 4.252244 8 H 2.069654 1.075965 2.205835 2.995842 2.908628 9 H 3.852384 2.908654 2.995832 2.205838 1.075965 10 H 4.307358 4.051182 3.790723 2.756305 2.092259 11 H 4.579267 4.252231 4.455622 3.484053 2.091308 12 H 1.074727 2.092260 2.756312 3.790703 4.051221 13 H 3.230080 2.127849 1.084768 2.186150 3.305978 14 H 2.615414 2.124493 1.083109 2.180849 3.298598 15 H 4.005616 3.298553 2.180849 1.083109 2.124489 16 H 4.437187 3.306020 2.186149 1.084768 2.127851 6 7 8 9 10 6 C 0.000000 7 H 4.579245 0.000000 8 H 3.852323 2.412383 0.000000 9 H 2.069655 4.306045 2.603329 0.000000 10 H 1.074727 4.929064 4.517726 3.039896 0.000000 11 H 1.073351 4.886871 4.305978 2.412386 1.824721 12 H 4.307396 1.824721 3.039897 4.517797 4.290351 13 H 4.437167 4.125842 2.491847 3.485763 4.746334 14 H 4.005697 3.684156 3.060653 3.908574 3.955525 15 H 2.615400 4.966401 3.908547 3.060654 2.430470 16 H 3.230069 5.308094 3.485844 2.491863 3.568732 11 12 13 14 15 11 H 0.000000 12 H 4.929131 0.000000 13 H 5.308060 3.568755 0.000000 14 H 4.966487 2.430493 1.744268 0.000000 15 H 3.684144 3.955433 2.867587 2.269878 0.000000 16 H 4.125837 4.746326 2.282265 2.867544 1.744268 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2901945 2.4201691 1.8838847 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9922436019 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682638574 A.U. after 10 cycles Convg = 0.2078D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D+01 2.10D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-01 1.19D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-03 1.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-05 9.38D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-07 5.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-10 3.45D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 2.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-15 1.16D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.66 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 -0.000739345 -0.000503940 -0.000146678 2 6 -0.000219474 0.000345553 0.000124140 3 6 0.000001765 0.000188132 0.000053159 4 6 -0.000001859 0.000188380 0.000053839 5 6 0.000219584 0.000345109 0.000124094 6 6 0.000739347 -0.000503703 -0.000147157 7 1 -0.000077248 -0.000039259 -0.000014376 8 1 0.000009568 0.000059709 0.000107294 9 1 -0.000009548 0.000059597 0.000107084 10 1 0.000090718 -0.000078985 -0.000129663 11 1 0.000077248 -0.000039317 -0.000014448 12 1 -0.000090728 -0.000079081 -0.000129849 13 1 0.000002843 0.000014973 0.000003781 14 1 0.000000452 0.000013874 0.000002370 15 1 -0.000000528 0.000014000 0.000002463 16 1 -0.000002796 0.000014958 0.000003948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739347 RMS 0.000213876 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 11.62408 # 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 -2.051942 1.042695 0.181180 2 6 0 -1.404974 0.084132 -0.446206 3 6 0 -0.789048 -1.116219 0.232278 4 6 0 0.789037 -1.116196 0.232344 5 6 0 1.404991 0.084100 -0.446211 6 6 0 2.051937 1.042704 0.181134 7 1 0 -2.471392 1.880169 -0.343019 8 1 0 -1.290197 0.133678 -1.514840 9 1 0 1.290260 0.133566 -1.514854 10 1 0 2.185043 1.033100 1.247527 11 1 0 2.471414 1.880140 -0.343104 12 1 0 -2.185096 1.033018 1.247567 13 1 0 -1.140377 -2.018050 -0.257833 14 1 0 -1.135107 -1.155149 1.257885 15 1 0 1.135012 -1.155003 1.257984 16 1 0 1.140430 -2.018072 -0.257637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315683 0.000000 3 C 2.501683 1.510148 0.000000 4 C 3.568556 2.591313 1.578086 0.000000 5 C 3.641828 2.809966 2.591317 1.510148 0.000000 6 C 4.103878 3.641792 3.568579 2.501677 1.315683 7 H 1.073353 2.091325 3.484191 4.465383 4.273507 8 H 2.069553 1.075922 2.205859 2.989658 2.899736 9 H 3.856599 2.899782 2.989641 2.205863 1.075922 10 H 4.369122 4.081359 3.807299 2.756611 2.092327 11 H 4.630004 4.273483 4.465405 3.484187 2.091327 12 H 1.074712 2.092329 2.756625 3.807265 4.081428 13 H 3.223637 2.127126 1.084868 2.185463 3.306572 14 H 2.613503 2.124281 1.083116 2.180729 3.300270 15 H 4.018216 3.300189 2.180730 1.083116 2.124275 16 H 4.444332 3.306645 2.185461 1.084868 2.127130 6 7 8 9 10 6 C 0.000000 7 H 4.629966 0.000000 8 H 3.856490 2.412181 0.000000 9 H 2.069555 4.309738 2.580457 0.000000 10 H 1.074712 4.992970 4.529562 3.039827 0.000000 11 H 1.073353 4.942806 4.309619 2.412186 1.824717 12 H 4.369190 1.824718 3.039828 4.529689 4.370139 13 H 4.444296 4.120068 2.496486 3.481026 4.757524 14 H 4.018357 3.682622 3.061557 3.902726 3.976423 15 H 2.613479 4.978115 3.902677 3.061559 2.427029 16 H 3.223618 5.314963 3.481169 2.496516 3.558988 11 12 13 14 15 11 H 0.000000 12 H 4.993089 0.000000 13 H 5.314902 3.559028 0.000000 14 H 4.978266 2.427068 1.744140 0.000000 15 H 3.682600 3.976262 2.867044 2.270119 0.000000 16 H 4.120058 4.757511 2.280806 2.866969 1.744140 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3445161 2.3856395 1.8685038 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7600034662 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682758577 A.U. after 10 cycles Convg = 0.2022D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.08D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-01 1.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-03 1.61D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-05 9.35D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 5.70D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-10 3.38D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-15 1.13D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000577921 -0.000451558 -0.000138225 2 6 -0.000215954 0.000319772 0.000122647 3 6 -0.000000484 0.000159207 0.000044602 4 6 0.000000316 0.000159658 0.000045825 5 6 0.000216130 0.000318939 0.000122562 6 6 0.000577947 -0.000451097 -0.000139079 7 1 -0.000061811 -0.000034997 -0.000013121 8 1 0.000000482 0.000052848 0.000102065 9 1 -0.000000460 0.000052642 0.000101637 10 1 0.000066313 -0.000069074 -0.000122435 11 1 0.000061805 -0.000035113 -0.000013249 12 1 -0.000066313 -0.000069253 -0.000122824 13 1 0.000002617 0.000012873 0.000002777 14 1 0.000000649 0.000011042 0.000001784 15 1 -0.000000782 0.000011271 0.000001956 16 1 -0.000002532 0.000012843 0.000003079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577947 RMS 0.000181544 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 11.91476 # 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 -2.076156 1.033839 0.179075 2 6 0 -1.407680 0.088030 -0.445240 3 6 0 -0.788867 -1.110718 0.233530 4 6 0 0.788845 -1.110672 0.233667 5 6 0 1.407716 0.087964 -0.445251 6 6 0 2.076143 1.033860 0.178985 7 1 0 -2.499428 1.869017 -0.345717 8 1 0 -1.279464 0.145830 -1.511885 9 1 0 1.279595 0.145599 -1.511916 10 1 0 2.224270 1.015482 1.243267 11 1 0 2.499472 1.868958 -0.345889 12 1 0 -2.224383 1.015309 1.243343 13 1 0 -1.139564 -2.012919 -0.256568 14 1 0 -1.135244 -1.150086 1.259021 15 1 0 1.135049 -1.149784 1.259226 16 1 0 1.139676 -2.012966 -0.256165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315745 0.000000 3 C 2.501841 1.510184 0.000000 4 C 3.579125 2.592783 1.577712 0.000000 5 C 3.663581 2.815396 2.592790 1.510184 0.000000 6 C 4.152300 3.663506 3.579172 2.501828 1.315744 7 H 1.073354 2.091347 3.484303 4.475150 4.295094 8 H 2.069451 1.075878 2.205918 2.983899 2.891712 9 H 3.861281 2.891809 2.983865 2.205926 1.075877 10 H 4.430181 4.111239 3.823518 2.756858 2.092401 11 H 4.680746 4.295045 4.475195 3.484296 2.091350 12 H 1.074700 2.092405 2.756886 3.823452 4.111382 13 H 3.217099 2.126375 1.084966 2.184753 3.307257 14 H 2.611729 2.124066 1.083125 2.180602 3.302114 15 H 4.030729 3.301948 2.180603 1.083124 2.124054 16 H 4.451295 3.307409 2.184749 1.084966 2.126383 6 7 8 9 10 6 C 0.000000 7 H 4.680668 0.000000 8 H 3.861054 2.411977 0.000000 9 H 2.069454 4.314070 2.559060 0.000000 10 H 1.074698 5.056354 4.541290 3.039760 0.000000 11 H 1.073354 4.998900 4.313824 2.411988 1.824712 12 H 4.430319 1.824714 3.039761 4.541554 4.448653 13 H 4.451218 4.114196 2.501118 3.476699 4.768239 14 H 4.031018 3.681191 3.062372 3.897222 3.997032 15 H 2.611681 4.989832 3.897120 3.062375 2.423846 16 H 3.217060 5.321737 3.476991 2.501178 3.549104 11 12 13 14 15 11 H 0.000000 12 H 5.056598 0.000000 13 H 5.321610 3.549187 0.000000 14 H 4.990142 2.423923 1.743993 0.000000 15 H 3.681147 3.996706 2.866444 2.270293 0.000000 16 H 4.114174 4.768214 2.279240 2.866289 1.743994 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4011249 2.3516842 1.8531391 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5283257232 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682855241 A.U. after 10 cycles Convg = 0.1973D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D+01 2.06D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-01 1.17D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-05 9.30D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-10 3.32D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-15 1.11D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.84 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 -0.000423021 -0.000399527 -0.000128508 2 6 -0.000208610 0.000294893 0.000119609 3 6 -0.000002455 0.000129387 0.000036233 4 6 0.000002110 0.000130348 0.000038797 5 6 0.000208919 0.000293056 0.000119425 6 6 0.000423132 -0.000398471 -0.000130285 7 1 -0.000046808 -0.000030404 -0.000011797 8 1 -0.000007375 0.000046274 0.000097912 9 1 0.000007382 0.000045833 0.000096878 10 1 0.000043584 -0.000059345 -0.000116048 11 1 0.000046776 -0.000030677 -0.000012061 12 1 -0.000043541 -0.000059730 -0.000117015 13 1 0.000002368 0.000010718 0.000001787 14 1 0.000000748 0.000008257 0.000001139 15 1 -0.000001019 0.000008740 0.000001514 16 1 -0.000002191 0.000010649 0.000002418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423132 RMS 0.000151610 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 12.20546 # 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 -2.100261 1.024767 0.176924 2 6 0 -1.410588 0.092053 -0.444161 3 6 0 -0.788710 -1.105107 0.234704 4 6 0 0.788655 -1.104983 0.235062 5 6 0 1.410684 0.091879 -0.444190 6 6 0 2.100225 1.024823 0.176694 7 1 0 -2.527463 1.857624 -0.348374 8 1 0 -1.269289 0.158367 -1.508612 9 1 0 1.269637 0.157761 -1.508698 10 1 0 2.262848 0.997585 1.238656 11 1 0 2.527576 1.857471 -0.348815 12 1 0 -2.263149 0.997127 1.238840 13 1 0 -1.138641 -2.007626 -0.255571 14 1 0 -1.135461 -1.145173 1.260051 15 1 0 1.134953 -1.144379 1.260588 16 1 0 1.138935 -2.007748 -0.254512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315808 0.000000 3 C 2.501973 1.510225 0.000000 4 C 3.589576 2.594400 1.577365 0.000000 5 C 3.685485 2.821272 2.594418 1.510226 0.000000 6 C 4.200486 3.685285 3.589695 2.501939 1.315808 7 H 1.073354 2.091369 3.484395 4.484872 4.316947 8 H 2.069347 1.075834 2.206008 2.978521 2.884384 9 H 3.866424 2.884642 2.978436 2.206030 1.075831 10 H 4.490516 4.140772 3.839432 2.757034 2.092477 11 H 4.731455 4.316819 4.484987 3.484378 2.091377 12 H 1.074691 2.092489 2.757109 3.839264 4.141149 13 H 3.210478 2.125599 1.085063 2.184023 3.307953 14 H 2.610104 2.123855 1.083134 2.180468 3.304177 15 H 4.043035 3.303742 2.180472 1.083133 2.123824 16 H 4.458102 3.308353 2.184012 1.085063 2.125619 6 7 8 9 10 6 C 0.000000 7 H 4.731252 0.000000 8 H 3.865828 2.411768 0.000000 9 H 2.069353 4.319010 2.538926 0.000000 10 H 1.074687 5.119122 4.552775 3.039693 0.000000 11 H 1.073355 5.055038 4.318364 2.411795 1.824705 12 H 4.490875 1.824709 3.039699 4.553469 4.525997 13 H 4.457898 4.108234 2.505734 3.472612 4.778508 14 H 4.043786 3.679876 3.063107 3.892057 4.017508 15 H 2.609983 5.001406 3.891786 3.063112 2.420875 16 H 3.210374 5.328450 3.473379 2.505892 3.539033 11 12 13 14 15 11 H 0.000000 12 H 5.119754 0.000000 13 H 5.328115 3.539254 0.000000 14 H 5.002215 2.421070 1.743831 0.000000 15 H 3.679766 4.016667 2.865862 2.270414 0.000000 16 H 4.108178 4.778446 2.277577 2.865452 1.743832 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4600602 2.3183541 1.8378246 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2978799429 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682929459 A.U. after 10 cycles Convg = 0.1926D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D+01 2.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.88D-01 1.16D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-05 9.22D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-07 5.77D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-10 3.25D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-15 1.09D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274346 -0.000348254 -0.000116857 2 6 -0.000198397 0.000271562 0.000115347 3 6 -0.000004336 0.000098392 0.000026828 4 6 0.000003436 0.000101002 0.000033667 5 6 0.000199015 0.000266356 0.000114841 6 6 0.000274840 -0.000345133 -0.000121583 7 1 -0.000032330 -0.000025379 -0.000010302 8 1 -0.000014333 0.000040082 0.000095242 9 1 0.000014212 0.000038881 0.000092003 10 1 0.000022366 -0.000049529 -0.000109696 11 1 0.000032185 -0.000026205 -0.000010991 12 1 -0.000022092 -0.000050589 -0.000112792 13 1 0.000002189 0.000008563 0.000000540 14 1 0.000000670 0.000005295 0.000000244 15 1 -0.000001364 0.000006596 0.000001290 16 1 -0.000001716 0.000008360 0.000002221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348254 RMS 0.000124770 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 12.49615 # 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 -2.124264 1.015426 0.174944 2 6 0 -1.413566 0.096378 -0.442943 3 6 0 -0.788631 -1.099519 0.235442 4 6 0 0.788412 -1.099017 0.236894 5 6 0 1.413956 0.095671 -0.443063 6 6 0 2.124112 1.015656 0.174042 7 1 0 -2.555317 1.846165 -0.350562 8 1 0 -1.259241 0.171919 -1.504927 9 1 0 1.260656 0.169455 -1.505304 10 1 0 2.300484 0.979866 1.233536 11 1 0 2.555769 1.845544 -0.352318 12 1 0 -2.301715 0.978002 1.234224 13 1 0 -1.137317 -2.002050 -0.255905 14 1 0 -1.136270 -1.141215 1.260436 15 1 0 1.134219 -1.137991 1.262611 16 1 0 1.138510 -2.002546 -0.251612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315875 0.000000 3 C 2.502113 1.510271 0.000000 4 C 3.599777 2.596123 1.577044 0.000000 5 C 3.707679 2.827522 2.596197 1.510273 0.000000 6 C 4.248377 3.706874 3.600251 2.501977 1.315870 7 H 1.073354 2.091383 3.484484 4.494410 4.339114 8 H 2.069236 1.075795 2.206108 2.973567 2.877386 9 H 3.872543 2.878440 2.973225 2.206194 1.075779 10 H 4.549756 4.169568 3.855213 2.757066 2.092539 11 H 4.782239 4.338596 4.494871 3.484417 2.091417 12 H 1.074692 2.092596 2.757368 3.854551 4.171092 13 H 3.203882 2.124781 1.085157 2.183289 3.308240 14 H 2.608741 2.123682 1.083145 2.180326 3.306879 15 H 4.054372 3.305115 2.180346 1.083142 2.123558 16 H 4.464953 3.309862 2.183244 1.085160 2.124862 6 7 8 9 10 6 C 0.000000 7 H 4.781423 0.000000 8 H 3.870130 2.411529 0.000000 9 H 2.069255 4.325093 2.519898 0.000000 10 H 1.074670 5.180602 4.563288 3.039614 0.000000 11 H 1.073357 5.111086 4.322479 2.411632 1.824692 12 H 4.551193 1.824710 3.039650 4.566098 4.602199 13 H 4.464115 4.102248 2.510192 3.467954 4.788395 14 H 4.057393 3.678783 3.063768 3.887471 4.038686 15 H 2.608269 5.012004 3.886358 3.063781 2.417920 16 H 3.203458 5.335422 3.471067 2.510827 3.528545 11 12 13 14 15 11 H 0.000000 12 H 5.183136 0.000000 13 H 5.334056 3.529450 0.000000 14 H 5.015262 2.418684 1.743653 0.000000 15 H 3.678353 4.035328 2.865722 2.270492 0.000000 16 H 4.102019 4.788166 2.275831 2.864054 1.743659 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5213227 2.2857101 1.8225985 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0693474249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682982085 A.U. after 10 cycles Convg = 0.1955D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D+01 2.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-01 1.15D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-05 9.13D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 5.86D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-10 3.28D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-15 1.06D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 56.02 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 -0.000130980 -0.000301301 -0.000098270 2 6 -0.000185726 0.000255352 0.000110436 3 6 -0.000007092 0.000063258 0.000009329 4 6 0.000003516 0.000074254 0.000037501 5 6 0.000187171 0.000232325 0.000108292 6 6 0.000134050 -0.000286837 -0.000117783 7 1 -0.000018693 -0.000018941 -0.000007879 8 1 -0.000021030 0.000035423 0.000098392 9 1 0.000019771 0.000030378 0.000082492 10 1 0.000003144 -0.000038351 -0.000098870 11 1 0.000017763 -0.000022837 -0.000010664 12 1 -0.000001150 -0.000042868 -0.000114381 13 1 0.000002766 0.000007035 -0.000002492 14 1 -0.000000061 0.000000805 -0.000002545 15 1 -0.000002642 0.000006225 0.000002029 16 1 -0.000000806 0.000006081 0.000004412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301301 RMS 0.000102366 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 12.78675 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001451 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.602802 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00111 0.29070 3 -0.00422 0.58130 4 -0.00885 0.87190 5 -0.01441 1.16249 6 -0.02044 1.45307 7 -0.02657 1.74365 8 -0.03256 2.03424 9 -0.03820 2.32482 10 -0.04334 2.61536 11 -0.04789 2.90581 12 -0.05182 3.19613 13 -0.05519 3.48638 14 -0.05808 3.77669 15 -0.06060 4.06715 16 -0.06280 4.35771 17 -0.06473 4.64832 18 -0.06643 4.93897 19 -0.06792 5.22963 20 -0.06923 5.52029 21 -0.07039 5.81094 22 -0.07141 6.10158 23 -0.07231 6.39220 24 -0.07312 6.68281 25 -0.07384 6.97341 26 -0.07450 7.26403 27 -0.07511 7.55466 28 -0.07567 7.84531 29 -0.07619 8.13597 30 -0.07667 8.42665 31 -0.07712 8.71732 32 -0.07753 9.00800 33 -0.07791 9.29867 34 -0.07825 9.58935 35 -0.07857 9.88001 36 -0.07885 10.17068 37 -0.07910 10.46135 38 -0.07933 10.75203 39 -0.07952 11.04271 40 -0.07969 11.33339 41 -0.07984 11.62408 42 -0.07996 11.91476 43 -0.08005 12.20546 44 -0.08013 12.49615 45 -0.08018 12.78675 -------------------------------------------------------------------------- Total number of points: 44 Total number of gradient calculations: 45 Total number of Hessian calculations: 45 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.124264 1.015426 0.174944 2 6 0 -1.413566 0.096378 -0.442943 3 6 0 -0.788631 -1.099519 0.235442 4 6 0 0.788412 -1.099017 0.236894 5 6 0 1.413956 0.095671 -0.443063 6 6 0 2.124112 1.015656 0.174042 7 1 0 -2.555317 1.846165 -0.350562 8 1 0 -1.259241 0.171919 -1.504927 9 1 0 1.260656 0.169455 -1.505304 10 1 0 2.300484 0.979866 1.233536 11 1 0 2.555769 1.845544 -0.352318 12 1 0 -2.301715 0.978002 1.234224 13 1 0 -1.137317 -2.002050 -0.255905 14 1 0 -1.136270 -1.141215 1.260436 15 1 0 1.134219 -1.137991 1.262611 16 1 0 1.138510 -2.002546 -0.251612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315875 0.000000 3 C 2.502113 1.510271 0.000000 4 C 3.599777 2.596123 1.577044 0.000000 5 C 3.707679 2.827522 2.596197 1.510273 0.000000 6 C 4.248377 3.706874 3.600251 2.501977 1.315870 7 H 1.073354 2.091383 3.484484 4.494410 4.339114 8 H 2.069236 1.075795 2.206108 2.973567 2.877386 9 H 3.872543 2.878440 2.973225 2.206194 1.075779 10 H 4.549756 4.169568 3.855213 2.757066 2.092539 11 H 4.782239 4.338596 4.494871 3.484417 2.091417 12 H 1.074692 2.092596 2.757368 3.854551 4.171092 13 H 3.203882 2.124781 1.085157 2.183289 3.308240 14 H 2.608741 2.123682 1.083145 2.180326 3.306879 15 H 4.054372 3.305115 2.180346 1.083142 2.123558 16 H 4.464953 3.309862 2.183244 1.085160 2.124862 6 7 8 9 10 6 C 0.000000 7 H 4.781423 0.000000 8 H 3.870130 2.411529 0.000000 9 H 2.069255 4.325093 2.519898 0.000000 10 H 1.074670 5.180602 4.563288 3.039614 0.000000 11 H 1.073357 5.111086 4.322479 2.411632 1.824692 12 H 4.551193 1.824710 3.039650 4.566098 4.602199 13 H 4.464115 4.102248 2.510192 3.467954 4.788395 14 H 4.057393 3.678783 3.063768 3.887471 4.038686 15 H 2.608269 5.012004 3.886358 3.063781 2.417920 16 H 3.203458 5.335422 3.471067 2.510827 3.528545 11 12 13 14 15 11 H 0.000000 12 H 5.183136 0.000000 13 H 5.334056 3.529450 0.000000 14 H 5.015262 2.418684 1.743653 0.000000 15 H 3.678353 4.035328 2.865722 2.270492 0.000000 16 H 4.102019 4.788166 2.275831 2.864054 1.743659 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5213227 2.2857101 1.8225985 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17027 -11.16965 -11.16878 -11.16839 -11.15401 Alpha occ. eigenvalues -- -11.15399 -1.09488 -1.04763 -0.97346 -0.86745 Alpha occ. eigenvalues -- -0.77395 -0.73352 -0.65980 -0.62247 -0.60842 Alpha occ. eigenvalues -- -0.58394 -0.56072 -0.52346 -0.49381 -0.48186 Alpha occ. eigenvalues -- -0.45670 -0.35953 -0.35631 Alpha virt. eigenvalues -- 0.18092 0.20792 0.27374 0.27744 0.31033 Alpha virt. eigenvalues -- 0.31442 0.33320 0.33538 0.35636 0.37998 Alpha virt. eigenvalues -- 0.41161 0.43271 0.45872 0.46654 0.58321 Alpha virt. eigenvalues -- 0.58891 0.63411 0.84213 0.92866 0.94562 Alpha virt. eigenvalues -- 0.95153 0.97933 1.01068 1.02257 1.08170 Alpha virt. eigenvalues -- 1.08318 1.09248 1.10227 1.12332 1.13234 Alpha virt. eigenvalues -- 1.17164 1.20484 1.26891 1.30973 1.32942 Alpha virt. eigenvalues -- 1.34800 1.35832 1.37640 1.40094 1.41732 Alpha virt. eigenvalues -- 1.42640 1.46247 1.59531 1.69067 1.69492 Alpha virt. eigenvalues -- 1.76720 1.92577 1.95784 2.14928 2.25489 Alpha virt. eigenvalues -- 2.65435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187949 0.548939 -0.080663 0.001237 0.000074 -0.000279 2 C 0.548939 5.266264 0.273385 -0.066242 -0.016510 0.000082 3 C -0.080663 0.273385 5.449965 0.219592 -0.066218 0.001232 4 C 0.001237 -0.066242 0.219592 5.449894 0.273410 -0.080687 5 C 0.000074 -0.016510 -0.066218 0.273410 5.266334 0.548946 6 C -0.000279 0.000082 0.001232 -0.080687 0.548946 5.187915 7 H 0.395937 -0.051077 0.002687 -0.000069 0.000017 0.000007 8 H -0.040927 0.399459 -0.040302 0.000128 0.000226 -0.000009 9 H -0.000010 0.000217 0.000133 -0.040290 0.399452 -0.040921 10 H -0.000009 0.000029 0.000013 -0.001809 -0.055102 0.400194 11 H 0.000007 0.000017 -0.000069 0.002688 -0.051074 0.395930 12 H 0.400188 -0.055096 -0.001808 0.000013 0.000029 -0.000009 13 H 0.001228 -0.049897 0.387073 -0.044980 0.002758 -0.000032 14 H 0.001105 -0.051165 0.394147 -0.038849 0.002680 0.000000 15 H 0.000001 0.002674 -0.038861 0.394162 -0.051195 0.001108 16 H -0.000032 0.002768 -0.044977 0.387051 -0.049894 0.001223 7 8 9 10 11 12 1 C 0.395937 -0.040927 -0.000010 -0.000009 0.000007 0.400188 2 C -0.051077 0.399459 0.000217 0.000029 0.000017 -0.055096 3 C 0.002687 -0.040302 0.000133 0.000013 -0.000069 -0.001808 4 C -0.000069 0.000128 -0.040290 -0.001809 0.002688 0.000013 5 C 0.000017 0.000226 0.399452 -0.055102 -0.051074 0.000029 6 C 0.000007 -0.000009 -0.040921 0.400194 0.395930 -0.000009 7 H 0.468125 -0.002069 -0.000002 0.000000 0.000000 -0.021812 8 H -0.002069 0.460229 0.000981 0.000001 -0.000002 0.002321 9 H -0.000002 0.000981 0.460224 0.002321 -0.002068 0.000001 10 H 0.000000 0.000001 0.002321 0.471017 -0.021811 0.000000 11 H 0.000000 -0.000002 -0.002068 -0.021811 0.468129 0.000000 12 H -0.021812 0.002321 0.000001 0.000000 0.000000 0.471041 13 H -0.000067 -0.000749 0.000057 -0.000001 0.000001 0.000062 14 H 0.000065 0.002234 -0.000009 -0.000005 0.000001 0.002440 15 H 0.000001 -0.000009 0.002234 0.002443 0.000066 -0.000005 16 H 0.000001 0.000055 -0.000745 0.000063 -0.000067 -0.000001 13 14 15 16 1 C 0.001228 0.001105 0.000001 -0.000032 2 C -0.049897 -0.051165 0.002674 0.002768 3 C 0.387073 0.394147 -0.038861 -0.044977 4 C -0.044980 -0.038849 0.394162 0.387051 5 C 0.002758 0.002680 -0.051195 -0.049894 6 C -0.000032 0.000000 0.001108 0.001223 7 H -0.000067 0.000065 0.000001 0.000001 8 H -0.000749 0.002234 -0.000009 0.000055 9 H 0.000057 -0.000009 0.002234 -0.000745 10 H -0.000001 -0.000005 0.002443 0.000063 11 H 0.000001 0.000001 0.000066 -0.000067 12 H 0.000062 0.002440 -0.000005 -0.000001 13 H 0.508372 -0.024085 0.001909 -0.003545 14 H -0.024085 0.491341 -0.004466 0.001900 15 H 0.001909 -0.004466 0.491375 -0.024084 16 H -0.003545 0.001900 -0.024084 0.508362 Mulliken atomic charges: 1 1 C -0.414744 2 C -0.203847 3 C -0.455330 4 C -0.455248 5 C -0.203933 6 C -0.414701 7 H 0.208258 8 H 0.218436 9 H 0.218427 10 H 0.202655 11 H 0.208255 12 H 0.202635 13 H 0.221897 14 H 0.222667 15 H 0.222649 16 H 0.221923 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003851 2 C 0.014589 3 C -0.010765 4 C -0.010676 5 C 0.014494 6 C -0.003790 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.131271 2 C 0.012002 3 C 0.102372 4 C 0.102369 5 C 0.011966 6 C -0.131266 7 H 0.032291 8 H 0.017830 9 H 0.017846 10 H 0.034670 11 H 0.032301 12 H 0.034655 13 H -0.038399 14 H -0.029477 15 H -0.029445 16 H -0.038442 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.064326 2 C 0.029833 3 C 0.034496 4 C 0.034482 5 C 0.029811 6 C -0.064295 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 723.9397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.3521 Z= -0.0535 Tot= 0.3561 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7784 YY= -38.2335 ZZ= -36.3292 XY= 0.0010 XZ= -0.0040 YZ= -0.2803 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9980 YY= 0.5468 ZZ= 2.4512 XY= 0.0010 XZ= -0.0040 YZ= -0.2803 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0007 YYY= -0.2297 ZZZ= -0.5043 XYY= 0.0015 XXY= 7.7112 XXZ= 3.0633 XZZ= 0.0017 YZZ= 0.8134 YYZ= -2.0358 XYZ= 0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -685.3466 YYYY= -260.5569 ZZZZ= -93.1749 XXXY= 0.0055 XXXZ= -0.0132 YYYX= -0.0191 YYYZ= 6.3182 ZZZX= 0.0210 ZZZY= 5.9889 XXYY= -134.9257 XXZZ= -115.9062 YYZZ= -60.6732 XXYZ= 1.3323 YYXZ= 0.0117 ZZXY= 0.0099 N-N= 2.190693474249D+02 E-N=-9.764044458937D+02 KE= 2.312657813055D+02 Exact polarizability: 55.031 0.005 60.736 -0.022 4.399 52.294 Approx polarizability: 39.914 0.003 51.682 -0.019 6.179 49.006 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130980 -0.000301301 -0.000098270 2 6 -0.000185726 0.000255352 0.000110436 3 6 -0.000007092 0.000063258 0.000009329 4 6 0.000003516 0.000074254 0.000037501 5 6 0.000187171 0.000232325 0.000108292 6 6 0.000134050 -0.000286837 -0.000117783 7 1 -0.000018693 -0.000018941 -0.000007879 8 1 -0.000021030 0.000035423 0.000098392 9 1 0.000019771 0.000030378 0.000082492 10 1 0.000003144 -0.000038351 -0.000098870 11 1 0.000017763 -0.000022837 -0.000010664 12 1 -0.000001150 -0.000042868 -0.000114381 13 1 0.000002766 0.000007035 -0.000002492 14 1 -0.000000061 0.000000805 -0.000002545 15 1 -0.000002642 0.000006225 0.000002029 16 1 -0.000000806 0.000006081 0.000004412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301301 RMS 0.000102366 This type of calculation cannot be archived. HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 3 minutes 48.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 13:26:09 2013.