Entering Link 1 = C:\G09W\l1.exe PID= 4720. 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 05-Feb-2013 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\boat\boat_IRC.chk ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g scrf=check geom=connect ivity ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,38=1,40=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 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=4,14=-1,18=10,22=1,42=50,44=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=1,16=1,25=1,30=1,70=5,71=2,116=1/1,2,3; 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=4,14=-1,18=10,22=1,42=50,44=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_IRC -------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.07013 1.20626 -0.1785 C 1.38968 0.00006 0.41415 C 1.06994 -1.20629 -0.17829 C -1.06986 -1.20641 -0.17846 C -1.38975 -0.00004 0.41379 C -1.0701 1.20642 -0.17826 H 1.27615 2.12406 0.33969 H 1.56712 0.00014 1.47581 H -1.56776 -0.00017 1.47535 H -1.09627 1.2815 -1.24955 H -1.27598 2.12374 0.34085 H 1.09617 1.28027 -1.24988 H 1.27599 -2.12395 0.34015 H 1.09621 -1.2806 -1.24964 H -1.09602 -1.28115 -1.24977 H -1.27586 -2.12387 0.34035 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 = 50 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 1.070127 1.206264 -0.178500 2 6 0 1.389677 0.000064 0.414153 3 6 0 1.069941 -1.206291 -0.178292 4 6 0 -1.069855 -1.206412 -0.178457 5 6 0 -1.389748 -0.000043 0.413794 6 6 0 -1.070099 1.206423 -0.178257 7 1 0 1.276147 2.124057 0.339692 8 1 0 1.567124 0.000137 1.475805 9 1 0 -1.567762 -0.000169 1.475353 10 1 0 -1.096270 1.281500 -1.249553 11 1 0 -1.275979 2.123741 0.340853 12 1 0 1.096167 1.280275 -1.249881 13 1 0 1.275986 -2.123949 0.340149 14 1 0 1.096211 -1.280596 -1.249640 15 1 0 -1.096019 -1.281154 -1.249775 16 1 0 -1.275862 -2.123872 0.340352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381401 0.000000 3 C 2.412555 1.381491 0.000000 4 C 3.224985 2.802868 2.139796 0.000000 5 C 2.803029 2.779425 2.802797 1.381455 0.000000 6 C 2.140226 2.802989 3.225052 2.412835 1.381398 7 H 1.073924 2.128328 3.376692 4.106608 3.409441 8 H 2.106769 1.076379 2.106822 3.338564 3.141809 9 H 3.339037 3.142068 3.338675 2.106661 1.076382 10 H 2.417869 3.254217 3.468310 2.708810 2.120190 11 H 2.572101 3.408973 4.106333 3.376697 2.128079 12 H 1.074250 2.119929 2.707767 3.467451 3.253736 13 H 3.376639 2.128340 1.073933 2.571731 3.409184 14 H 2.707858 2.120005 1.074243 2.417598 3.253739 15 H 3.468006 3.254053 2.417657 1.074240 2.120137 16 H 4.106419 3.409054 2.571719 1.073934 2.128148 6 7 8 9 10 6 C 0.000000 7 H 2.572002 0.000000 8 H 3.338562 2.426202 0.000000 9 H 2.106647 3.726913 3.134886 0.000000 10 H 1.074242 2.977241 4.020341 3.047965 0.000000 11 H 1.073934 2.552126 3.725728 2.425535 1.808606 12 H 2.417962 1.808619 3.047937 4.020318 2.192438 13 H 4.106609 4.248006 2.426153 3.726397 4.444304 14 H 3.467856 3.761651 3.047965 4.020178 3.372137 15 H 2.708665 4.443990 4.020302 3.047915 2.562655 16 H 3.376708 4.955568 3.726022 2.425603 3.762527 11 12 13 14 15 11 H 0.000000 12 H 2.978078 0.000000 13 H 4.955340 3.761552 0.000000 14 H 4.443699 2.560871 1.808589 0.000000 15 H 3.762418 3.371439 2.977343 2.192230 0.000000 16 H 4.247613 4.443375 2.551849 2.977569 1.808596 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5350560 3.7587834 2.3802821 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 228.8337165418 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) = -231.602802385 A.U. after 11 cycles Convg = 0.4479D-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= 6.76D-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 3.95D-08. 1 vectors produced by pass 8 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-16 1.97D-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 -- -11.16952 -11.16896 -11.16863 -11.16834 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09238 -1.03909 -0.94467 -0.87852 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66474 -0.62740 -0.61203 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52293 -0.50443 -0.48516 Alpha occ. eigenvalues -- -0.47664 -0.31345 -0.29212 Alpha virt. eigenvalues -- 0.14565 0.17067 0.26437 0.28742 0.30577 Alpha virt. eigenvalues -- 0.31836 0.34068 0.35699 0.37641 0.38689 Alpha virt. eigenvalues -- 0.38926 0.42536 0.43028 0.48109 0.53553 Alpha virt. eigenvalues -- 0.59317 0.63304 0.84106 0.87175 0.96818 Alpha virt. eigenvalues -- 0.96901 0.98630 1.00488 1.01014 1.07037 Alpha virt. eigenvalues -- 1.08305 1.09470 1.12980 1.16186 1.18652 Alpha virt. eigenvalues -- 1.25689 1.25793 1.31746 1.32586 1.32653 Alpha virt. eigenvalues -- 1.36837 1.37297 1.37364 1.40835 1.41337 Alpha virt. eigenvalues -- 1.43862 1.46690 1.47400 1.61230 1.78586 Alpha virt. eigenvalues -- 1.84875 1.86658 1.97386 2.11089 2.63457 Alpha virt. eigenvalues -- 2.69588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342092 0.439337 -0.105878 -0.020017 -0.032985 0.081039 2 C 0.439337 5.282048 0.439139 -0.033005 -0.086058 -0.032982 3 C -0.105878 0.439139 5.342187 0.081290 -0.033016 -0.020019 4 C -0.020017 -0.033005 0.081290 5.342172 0.439116 -0.105790 5 C -0.032985 -0.086058 -0.033016 0.439116 5.282034 0.439341 6 C 0.081039 -0.032982 -0.020019 -0.105790 0.439341 5.342080 7 H 0.392458 -0.044203 0.003246 0.000120 0.000417 -0.009490 8 H -0.043428 0.407740 -0.043429 0.000474 -0.000295 0.000473 9 H 0.000473 -0.000295 0.000473 -0.043460 0.407770 -0.043452 10 H -0.016270 -0.000077 0.000331 0.000914 -0.054285 0.395202 11 H -0.009485 0.000418 0.000121 0.003247 -0.044245 0.392459 12 H 0.395215 -0.054337 0.000909 0.000333 -0.000077 -0.016269 13 H 0.003247 -0.044203 0.392452 -0.009508 0.000417 0.000121 14 H 0.000911 -0.054321 0.395201 -0.016293 -0.000075 0.000333 15 H 0.000332 -0.000075 -0.016293 0.395195 -0.054294 0.000916 16 H 0.000121 0.000418 -0.009508 0.392452 -0.044232 0.003246 7 8 9 10 11 12 1 C 0.392458 -0.043428 0.000473 -0.016270 -0.009485 0.395215 2 C -0.044203 0.407740 -0.000295 -0.000077 0.000418 -0.054337 3 C 0.003246 -0.043429 0.000473 0.000331 0.000121 0.000909 4 C 0.000120 0.000474 -0.043460 0.000914 0.003247 0.000333 5 C 0.000417 -0.000295 0.407770 -0.054285 -0.044245 -0.000077 6 C -0.009490 0.000473 -0.043452 0.395202 0.392459 -0.016269 7 H 0.468290 -0.002364 -0.000007 0.000225 -0.000081 -0.023481 8 H -0.002364 0.469652 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469695 0.002372 -0.002370 -0.000006 10 H 0.000225 -0.000006 0.002372 0.477373 -0.023484 -0.001574 11 H -0.000081 -0.000007 -0.002370 -0.023484 0.468359 0.000227 12 H -0.023481 0.002373 -0.000006 -0.001574 0.000227 0.477428 13 H -0.000059 -0.002365 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002372 -0.000006 -0.000069 -0.000004 0.001747 15 H -0.000004 -0.000006 0.002373 0.001741 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000911 0.000332 0.000121 2 C -0.044203 -0.054321 -0.000075 0.000418 3 C 0.392452 0.395201 -0.016293 -0.009508 4 C -0.009508 -0.016293 0.395195 0.392452 5 C 0.000417 -0.000075 -0.054294 -0.044232 6 C 0.000121 0.000333 0.000916 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002365 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002369 10 H -0.000004 -0.000069 0.001741 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001747 -0.000069 -0.000004 13 H 0.468316 -0.023480 0.000226 -0.000081 14 H -0.023480 0.477426 -0.001577 0.000227 15 H 0.000226 -0.001577 0.477399 -0.023479 16 H -0.000081 0.000227 -0.023479 0.468354 Mulliken atomic charges: 1 1 C -0.427162 2 C -0.219544 3 C -0.427206 4 C -0.427240 5 C -0.219535 6 C -0.427209 7 H 0.214962 8 H 0.208782 9 H 0.208776 10 H 0.217639 11 H 0.214935 12 H 0.217614 13 H 0.214958 14 H 0.217636 15 H 0.217644 16 H 0.214950 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005414 2 C -0.010762 3 C 0.005388 4 C 0.005354 5 C -0.010759 6 C 0.005365 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064324 2 C -0.168853 3 C 0.064356 4 C 0.064379 5 C -0.168767 6 C 0.064250 7 H 0.004994 8 H 0.022935 9 H 0.022876 10 H 0.003736 11 H 0.004920 12 H 0.003694 13 H 0.004919 14 H 0.003672 15 H 0.003686 16 H 0.004880 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073012 2 C -0.145918 3 C 0.072946 4 C 0.072944 5 C -0.145891 6 C 0.072907 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): = 587.7847 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0000 Z= -0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8227 YY= -35.7150 ZZ= -36.1424 XY= 0.0003 XZ= -0.0011 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9293 YY= 3.1784 ZZ= 2.7509 XY= 0.0003 XZ= -0.0011 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0011 YYY= 0.0019 ZZZ= -1.4132 XYY= 0.0026 XXY= -0.0009 XXZ= 2.2509 XZZ= -0.0010 YZZ= 0.0003 YYZ= 1.4211 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1633 YYYY= -307.7535 ZZZZ= -89.1425 XXXY= 0.0016 XXXZ= -0.0082 YYYX= 0.0036 YYYZ= -0.0007 ZZZX= 0.0001 ZZZY= -0.0008 XXYY= -116.4802 XXZZ= -75.9887 YYZZ= -68.2299 XXYZ= -0.0007 YYXZ= 0.0004 ZZXY= -0.0016 N-N= 2.288337165418D+02 E-N=-9.960132407529D+02 KE= 2.312136352811D+02 Exact polarizability: 63.747 -0.001 74.238 -0.002 -0.005 50.333 Approx polarizability: 59.551 -0.001 74.159 0.000 -0.007 47.594 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025426 -0.000022417 0.000021398 2 6 0.000068368 0.000025993 -0.000043669 3 6 -0.000068113 -0.000012375 0.000018234 4 6 0.000070777 -0.000031627 0.000008810 5 6 -0.000097415 0.000040842 -0.000017289 6 6 -0.000030273 -0.000004193 0.000034511 7 1 0.000016977 -0.000008817 0.000012387 8 1 -0.000027340 0.000001122 -0.000012070 9 1 0.000056140 0.000004042 -0.000002150 10 1 0.000017834 -0.000015843 0.000000113 11 1 -0.000023914 0.000002563 -0.000011804 12 1 -0.000011001 0.000011868 0.000002924 13 1 0.000020544 0.000010545 0.000006871 14 1 0.000011481 -0.000007751 -0.000003291 15 1 0.000000869 0.000005621 -0.000005050 16 1 -0.000030359 0.000000427 -0.000009924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097415 RMS 0.000029461 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 1.091089 1.203091 -0.185153 2 6 0 1.389672 0.006624 0.405853 3 6 0 1.048966 -1.209467 -0.188245 4 6 0 -1.048888 -1.209585 -0.188405 5 6 0 -1.389750 0.006516 0.405496 6 6 0 -1.091066 1.203252 -0.184907 7 1 0 1.277110 2.124684 0.333132 8 1 0 1.567126 0.002976 1.467504 9 1 0 -1.567767 0.002663 1.467054 10 1 0 -1.081962 1.278176 -1.256303 11 1 0 -1.276981 2.124368 0.334281 12 1 0 1.081890 1.276961 -1.256628 13 1 0 1.275017 -2.123322 0.330107 14 1 0 1.110493 -1.283913 -1.259490 15 1 0 -1.110324 -1.284478 -1.259623 16 1 0 -1.274884 -2.123243 0.330318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367469 0.000000 3 C 2.412927 1.395676 0.000000 4 C 3.224983 2.789064 2.097854 0.000000 5 C 2.816952 2.779422 2.788992 1.395638 0.000000 6 C 2.182156 2.816909 3.225052 2.413207 1.367466 7 H 1.073572 2.122295 3.382373 4.098733 3.406467 8 H 2.097180 1.076386 2.116604 3.325036 3.141813 9 H 3.352661 3.142071 3.325142 2.116442 1.076388 10 H 2.423872 3.238608 3.445282 2.707481 2.115048 11 H 2.593515 3.406024 4.098478 3.382376 2.122048 12 H 1.074058 2.114788 2.706446 3.444448 3.238161 13 H 3.371104 2.134375 1.074671 2.550353 3.412166 14 H 2.709200 2.125276 1.075590 2.411571 3.269343 15 H 3.491233 3.269669 2.411640 1.075589 2.125409 16 H 4.114370 3.412023 2.550328 1.074672 2.134179 6 7 8 9 10 6 C 0.000000 7 H 2.593388 0.000000 8 H 3.352180 2.423336 0.000000 9 H 2.097053 3.725866 3.134894 0.000000 10 H 1.074051 2.967845 4.007859 3.046246 0.000000 11 H 1.073581 2.554091 3.724707 2.422677 1.812190 12 H 2.423996 1.812204 3.046209 4.007862 2.163852 13 H 4.114569 4.248008 2.429021 3.727450 4.431956 14 H 3.491072 3.765998 3.049770 4.032667 3.372117 15 H 2.710015 4.456354 4.032803 3.049714 2.562813 16 H 3.371174 4.955560 3.727066 2.428462 3.758223 11 12 13 14 15 11 H 0.000000 12 H 2.968731 0.000000 13 H 4.955359 3.757253 0.000000 14 H 4.456066 2.561035 1.805130 0.000000 15 H 3.766768 3.371465 2.986762 2.220817 0.000000 16 H 4.247614 4.431046 2.549901 2.986970 1.805137 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5349800 3.7581901 2.3800108 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 228.8307125556 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= 390499 trying DSYEV. SCF Done: E(RHF) = -231.603919003 A.U. after 11 cycles Convg = 0.4490D-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 2.45D-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 2.08D-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 7.66D-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 2.44D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 62.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011948187 -0.001167855 0.000269997 2 6 -0.000028995 0.003575159 0.000523603 3 6 -0.012753592 -0.002289727 -0.001537168 4 6 0.012755826 -0.002307441 -0.001543877 5 6 -0.000000596 0.003589141 0.000550926 6 6 -0.011952050 -0.001148686 0.000283630 7 1 0.000134325 -0.000077384 0.000049521 8 1 0.000075028 0.000139020 -0.000024806 9 1 -0.000046376 0.000141624 -0.000014911 10 1 0.000658844 -0.000202637 0.000495726 11 1 -0.000142876 -0.000065547 0.000024955 12 1 -0.000650178 -0.000174056 0.000497731 13 1 -0.000028432 0.000142187 -0.000115168 14 1 0.000693564 -0.000149480 0.000336267 15 1 -0.000682003 -0.000136293 0.000334988 16 1 0.000019322 0.000131976 -0.000131413 ------------------------------------------------------------------- Cartesian Forces: Max 0.012755826 RMS 0.003702959 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 0.29064 # 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 1.111309 1.200714 -0.183929 2 6 0 1.389410 0.012785 0.406368 3 6 0 1.027061 -1.213053 -0.190153 4 6 0 -1.026987 -1.213147 -0.190339 5 6 0 -1.389501 0.012690 0.406092 6 6 0 -1.111296 1.200855 -0.183710 7 1 0 1.280094 2.125081 0.334583 8 1 0 1.568831 0.005605 1.467562 9 1 0 -1.569137 0.005308 1.467255 10 1 0 -1.068535 1.274805 -1.253684 11 1 0 -1.280072 2.124927 0.335342 12 1 0 1.068549 1.274023 -1.253949 13 1 0 1.274038 -2.122368 0.328302 14 1 0 1.124238 -1.287376 -1.259707 15 1 0 -1.123964 -1.287668 -1.259893 16 1 0 -1.274001 -2.122392 0.328231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355347 0.000000 3 C 2.415244 1.410607 0.000000 4 C 3.224759 2.774516 2.054048 0.000000 5 C 2.830826 2.778911 2.774477 1.410611 0.000000 6 C 2.222605 2.830766 3.224836 2.415483 1.355360 7 H 1.073219 2.116341 3.388586 4.091691 3.405004 8 H 2.089267 1.076279 2.127596 3.312441 3.143007 9 H 3.367520 3.143014 3.312347 2.127481 1.076285 10 H 2.429317 3.223346 3.422288 2.705981 2.109695 11 H 2.615820 3.404750 4.091591 3.388676 2.116252 12 H 1.073380 2.109579 2.705352 3.421776 3.223151 13 H 3.366265 2.139693 1.075476 2.527922 3.414523 14 H 2.710730 2.129916 1.076528 2.403503 3.283892 15 H 3.513714 3.284000 2.403502 1.076525 2.130012 16 H 4.122505 3.414505 2.527945 1.075480 2.139621 6 7 8 9 10 6 C 0.000000 7 H 2.615639 0.000000 8 H 3.367254 2.420576 0.000000 9 H 2.089171 3.727533 3.137968 0.000000 10 H 1.073379 2.960003 3.996467 3.043967 0.000000 11 H 1.073223 2.560167 3.726888 2.420242 1.814514 12 H 2.429504 1.814520 3.043976 3.996495 2.137083 13 H 4.122595 4.247459 2.431685 3.729325 4.419402 14 H 3.513784 3.769737 3.050813 4.044950 3.372397 15 H 2.711288 4.468637 4.045086 3.050787 2.563080 16 H 3.366382 4.956256 3.729363 2.431375 3.753081 11 12 13 14 15 11 H 0.000000 12 H 2.960727 0.000000 13 H 4.956112 3.752495 0.000000 14 H 4.468636 2.562012 1.800396 0.000000 15 H 3.770272 3.371856 2.994913 2.248202 0.000000 16 H 4.247329 4.418876 2.548040 2.995054 1.800393 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5319029 3.7585192 2.3793681 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 228.8140075310 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) = -231.607042037 A.U. after 10 cycles Convg = 0.9459D-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= 9.71D-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 7.82D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-12 3.77D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-14 2.72D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 61.70 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 0.021492861 -0.001784649 0.000616761 2 6 -0.000423979 0.005733589 0.000971529 3 6 -0.023703119 -0.003773368 -0.002388905 4 6 0.023700408 -0.003755207 -0.002394171 5 6 0.000428291 0.005738092 0.001004336 6 6 -0.021496878 -0.001802485 0.000599076 7 1 0.000401570 -0.000015194 0.000068123 8 1 0.000227512 0.000223514 -0.000006917 9 1 -0.000223617 0.000223812 -0.000003393 10 1 0.001076547 -0.000303647 0.000577113 11 1 -0.000404018 -0.000012536 0.000059818 12 1 -0.001074979 -0.000293831 0.000577013 13 1 -0.000224683 0.000181778 -0.000194745 14 1 0.001112340 -0.000274330 0.000359518 15 1 -0.001112141 -0.000266860 0.000355905 16 1 0.000223884 0.000181324 -0.000201061 ------------------------------------------------------------------- Cartesian Forces: Max 0.023703119 RMS 0.006722923 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 = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 0.58117 # 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 1.131336 1.199003 -0.183103 2 6 0 1.388872 0.018072 0.407234 3 6 0 1.004554 -1.216443 -0.192089 4 6 0 -1.004482 -1.216522 -0.192279 5 6 0 -1.388959 0.017979 0.406984 6 6 0 -1.131326 1.199131 -0.182895 7 1 0 1.285750 2.125630 0.335372 8 1 0 1.571687 0.007727 1.467690 9 1 0 -1.571962 0.007432 1.467411 10 1 0 -1.056911 1.271877 -1.250643 11 1 0 -1.285749 2.125493 0.336060 12 1 0 1.056940 1.271178 -1.250894 13 1 0 1.270904 -2.121245 0.326512 14 1 0 1.136151 -1.290555 -1.258974 15 1 0 -1.135875 -1.290780 -1.259178 16 1 0 -1.270874 -2.121277 0.326388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345147 0.000000 3 C 2.418788 1.425102 0.000000 4 C 3.224370 2.758945 2.009035 0.000000 5 C 2.845154 2.777831 2.758911 1.425108 0.000000 6 C 2.262662 2.845093 3.224448 2.418999 1.345158 7 H 1.072986 2.111303 3.395106 4.085775 3.406081 8 H 2.082826 1.076148 2.138948 3.300141 3.144937 9 H 3.384060 3.144937 3.300037 2.138847 1.076154 10 H 2.435852 3.209741 3.400280 2.704628 2.104813 11 H 2.640116 3.405861 4.085703 3.395191 2.111231 12 H 1.072810 2.104718 2.704084 3.399819 3.209592 13 H 3.362028 2.144088 1.076363 2.503007 3.414327 14 H 2.712087 2.133687 1.077522 2.392828 3.296036 15 H 3.535138 3.296114 2.392831 1.077521 2.133775 16 H 4.129703 3.414323 2.503021 1.076365 2.144028 6 7 8 9 10 6 C 0.000000 7 H 2.639935 0.000000 8 H 3.383808 2.418557 0.000000 9 H 2.082743 3.732934 3.143650 0.000000 10 H 1.072807 2.955063 3.987096 3.041696 0.000000 11 H 1.072990 2.571498 3.732353 2.418276 1.816220 12 H 2.436046 1.816228 3.041705 3.987149 2.113850 13 H 4.129782 4.246911 2.434190 3.730255 4.406747 14 H 3.535241 3.772882 3.051217 4.056084 3.372779 15 H 2.712574 4.480928 4.056208 3.051199 2.563887 16 H 3.362135 4.957079 3.730333 2.433924 3.747839 11 12 13 14 15 11 H 0.000000 12 H 2.955751 0.000000 13 H 4.956950 3.747336 0.000000 14 H 4.480973 2.562969 1.794986 0.000000 15 H 3.773350 3.372259 2.999445 2.272026 0.000000 16 H 4.246807 4.406278 2.541778 2.999541 1.794985 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5275534 3.7589183 2.3784478 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 228.7950384663 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) = -231.611666804 A.U. after 11 cycles Convg = 0.3617D-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 3.50D+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= 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= 8.14D-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 9.40D-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 0.027708149 -0.001558945 0.000488273 2 6 -0.000942499 0.006295645 0.001550162 3 6 -0.031727165 -0.004521225 -0.002914788 4 6 0.031724389 -0.004501979 -0.002918228 5 6 0.000947318 0.006298006 0.001579766 6 6 -0.027711323 -0.001574455 0.000474431 7 1 0.000890667 0.000031864 0.000035908 8 1 0.000399163 0.000217727 0.000003447 9 1 -0.000396703 0.000217874 0.000006130 10 1 0.001187023 -0.000339097 0.000637510 11 1 -0.000893160 0.000033548 0.000028967 12 1 -0.001185033 -0.000330919 0.000638619 13 1 -0.000542388 0.000210494 -0.000222527 14 1 0.001201307 -0.000347419 0.000420571 15 1 -0.001201559 -0.000340943 0.000419107 16 1 0.000541814 0.000209823 -0.000227347 ------------------------------------------------------------------- Cartesian Forces: Max 0.031727165 RMS 0.008789079 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 = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 0.87171 # 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 1.151135 1.197962 -0.182652 2 6 0 1.388043 0.022350 0.408346 3 6 0 0.981514 -1.219509 -0.193956 4 6 0 -0.981443 -1.219576 -0.194147 5 6 0 -1.388127 0.022259 0.408115 6 6 0 -1.151127 1.198081 -0.182452 7 1 0 1.295010 2.126278 0.335548 8 1 0 1.575451 0.009125 1.467825 9 1 0 -1.575710 0.008831 1.467566 10 1 0 -1.047474 1.269413 -1.247379 11 1 0 -1.295028 2.126153 0.336185 12 1 0 1.047519 1.268773 -1.247619 13 1 0 1.265258 -2.119969 0.324928 14 1 0 1.145578 -1.293541 -1.257375 15 1 0 -1.145304 -1.293717 -1.257589 16 1 0 -1.265233 -2.120005 0.324768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336962 0.000000 3 C 2.423442 1.438836 0.000000 4 C 3.223742 2.742234 1.962957 0.000000 5 C 2.859918 2.776171 2.742203 1.438842 0.000000 6 C 2.302262 2.859855 3.223822 2.423632 1.336972 7 H 1.072848 2.107242 3.401904 4.081367 3.410482 8 H 2.077848 1.076008 2.150308 3.287791 3.147373 9 H 3.401901 3.147374 3.287685 2.150216 1.076013 10 H 2.443896 3.198177 3.379530 2.703464 2.100499 11 H 2.667291 3.410288 4.081317 3.401983 2.107181 12 H 1.072337 2.100417 2.702983 3.379108 3.198066 13 H 3.358472 2.147456 1.077302 2.475443 3.411234 14 H 2.713420 2.136583 1.078544 2.379106 3.305276 15 H 3.554939 3.305333 2.379112 1.078544 2.136663 16 H 4.135846 3.411239 2.475448 1.077304 2.147404 6 7 8 9 10 6 C 0.000000 7 H 2.667107 0.000000 8 H 3.401656 2.417237 0.000000 9 H 2.077774 3.742470 3.151162 0.000000 10 H 1.072334 2.954167 3.979999 3.039576 0.000000 11 H 1.072851 2.590037 3.741934 2.416993 1.817405 12 H 2.444099 1.817412 3.039583 3.980077 2.094992 13 H 4.135917 4.246365 2.436284 3.729412 4.394176 14 H 3.555065 3.775566 3.050975 4.065327 3.373174 15 H 2.713856 4.493283 4.065439 3.050959 2.565017 16 H 3.358569 4.958416 3.729513 2.436047 3.742622 11 12 13 14 15 11 H 0.000000 12 H 2.954837 0.000000 13 H 4.958301 3.742177 0.000000 14 H 4.493361 2.564209 1.789131 0.000000 15 H 3.775983 3.372674 2.999644 2.290882 0.000000 16 H 4.246278 4.393751 2.530492 2.999705 1.789131 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5222713 3.7593526 2.3773140 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 228.7772317246 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) = -231.617231212 A.U. after 11 cycles Convg = 0.3456D-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 9.67D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-12 4.77D-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 0.030992011 -0.000907018 0.000113814 2 6 -0.001573270 0.005635299 0.002027248 3 6 -0.036533941 -0.004504886 -0.003059696 4 6 0.036531544 -0.004487068 -0.003060409 5 6 0.001577737 0.005637279 0.002054310 6 6 -0.030994401 -0.000921041 0.000102009 7 1 0.001520224 0.000073726 -0.000032122 8 1 0.000559512 0.000132868 0.000005642 9 1 -0.000557957 0.000133017 0.000007900 10 1 0.001041926 -0.000300551 0.000653201 11 1 -0.001522519 0.000075112 -0.000038077 12 1 -0.001039972 -0.000293476 0.000653975 13 1 -0.000961155 0.000230553 -0.000210541 14 1 0.001000170 -0.000369815 0.000499241 15 1 -0.001000438 -0.000364075 0.000498079 16 1 0.000960529 0.000230077 -0.000214572 ------------------------------------------------------------------- Cartesian Forces: Max 0.036533941 RMS 0.009938804 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 = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 1.16224 # 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 1.170733 1.197486 -0.182533 2 6 0 1.386877 0.025617 0.409624 3 6 0 0.958172 -1.222136 -0.195688 4 6 0 -0.958103 -1.222192 -0.195879 5 6 0 -1.386958 0.025527 0.409408 6 6 0 -1.170727 1.197596 -0.182340 7 1 0 1.308434 2.126997 0.335087 8 1 0 1.579993 0.009616 1.467908 9 1 0 -1.580243 0.009323 1.467663 10 1 0 -1.040482 1.267589 -1.244061 11 1 0 -1.308468 2.126881 0.335682 12 1 0 1.040541 1.266998 -1.244295 13 1 0 1.256844 -2.118600 0.323638 14 1 0 1.152088 -1.296312 -1.255056 15 1 0 -1.151815 -1.296449 -1.255278 16 1 0 -1.256824 -2.118639 0.323451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330656 0.000000 3 C 2.428977 1.451578 0.000000 4 C 3.222881 2.724443 1.916275 0.000000 5 C 2.875007 2.773835 2.724416 1.451583 0.000000 6 C 2.341459 2.874942 3.222963 2.429149 1.330665 7 H 1.072792 2.104165 3.408974 4.078748 3.418602 8 H 2.074243 1.075879 2.161349 3.275282 3.150155 9 H 3.420928 3.150161 3.275177 2.161264 1.075883 10 H 2.453819 3.188925 3.360422 2.702681 2.096837 11 H 2.697917 3.418430 4.078716 3.409047 2.104111 12 H 1.071971 2.096765 2.702249 3.360033 3.188846 13 H 3.355600 2.149877 1.078217 2.445289 3.405045 14 H 2.714716 2.138640 1.079521 2.362256 3.311262 15 H 3.572775 3.311301 2.362266 1.079521 2.138713 16 H 4.140742 3.405058 2.445288 1.078219 2.149831 6 7 8 9 10 6 C 0.000000 7 H 2.697731 0.000000 8 H 3.420683 2.416678 0.000000 9 H 2.074176 3.756558 3.160237 0.000000 10 H 1.071968 2.957988 3.975445 3.037767 0.000000 11 H 1.072796 2.616901 3.756055 2.416463 1.818183 12 H 2.454031 1.818189 3.037773 3.975547 2.081023 13 H 4.140806 4.245927 2.437844 3.726382 4.381971 14 H 3.572921 3.777836 3.050096 4.072287 3.373584 15 H 2.715108 4.505782 4.072386 3.050082 2.566479 16 H 3.355690 4.960455 3.726498 2.437631 3.737706 11 12 13 14 15 11 H 0.000000 12 H 2.958643 0.000000 13 H 4.960351 3.737309 0.000000 14 H 4.505889 2.565759 1.783089 0.000000 15 H 3.778211 3.373100 2.995088 2.303903 0.000000 16 H 4.245852 4.381582 2.513669 2.995124 1.783090 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5166271 3.7595578 2.3760027 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 228.7660453075 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) = -231.623260304 A.U. after 11 cycles Convg = 0.2988D-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 0.032133180 -0.000239967 -0.000296392 2 6 -0.002237467 0.004375771 0.002280925 3 6 -0.038440444 -0.003907522 -0.002883615 4 6 0.038438455 -0.003891410 -0.002882292 5 6 0.002241381 0.004377509 0.002305813 6 6 -0.032134897 -0.000252598 -0.000306467 7 1 0.002190985 0.000094130 -0.000114752 8 1 0.000679397 -0.000000543 -0.000005726 9 1 -0.000678473 -0.000000385 -0.000003791 10 1 0.000748772 -0.000207621 0.000627858 11 1 -0.002193014 0.000095295 -0.000119981 12 1 -0.000746943 -0.000201434 0.000628411 13 1 -0.001379892 0.000235524 -0.000169544 14 1 0.000632550 -0.000358542 0.000556742 15 1 -0.000632726 -0.000353385 0.000555799 16 1 0.001379136 0.000235178 -0.000172988 ------------------------------------------------------------------- Cartesian Forces: Max 0.038440444 RMS 0.010352928 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 = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 1.45276 # 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 1.190216 1.197411 -0.182684 2 6 0 1.385342 0.027960 0.410976 3 6 0 0.934833 -1.224240 -0.197233 4 6 0 -0.934765 -1.224286 -0.197423 5 6 0 -1.385421 0.027871 0.410776 6 6 0 -1.190210 1.197514 -0.182496 7 1 0 1.326374 2.127676 0.334016 8 1 0 1.585161 0.009081 1.467860 9 1 0 -1.585406 0.008790 1.467628 10 1 0 -1.036012 1.266555 -1.240806 11 1 0 -1.326422 2.127567 0.334575 12 1 0 1.036085 1.266005 -1.241035 13 1 0 1.245797 -2.117177 0.322699 14 1 0 1.155577 -1.298860 -1.252208 15 1 0 -1.155305 -1.298961 -1.252436 16 1 0 -1.245783 -2.117218 0.322489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325942 0.000000 3 C 2.435123 1.463175 0.000000 4 C 3.221859 2.705765 1.869598 0.000000 5 C 2.890315 2.770763 2.705741 1.463179 0.000000 6 C 2.380426 2.890248 3.221943 2.435280 1.325950 7 H 1.072805 2.101953 3.416265 4.078091 3.430584 8 H 2.071811 1.075773 2.171760 3.262574 3.153116 9 H 3.440992 3.153129 3.262473 2.171683 1.075777 10 H 2.465866 3.182053 3.343251 2.702441 2.093835 11 H 2.732437 3.430430 4.078076 3.416334 2.101906 12 H 1.071713 2.093771 2.702053 3.342892 3.182003 13 H 3.353355 2.151482 1.079058 2.413013 3.395923 14 H 2.715962 2.139959 1.080402 2.342576 3.313970 15 H 3.588553 3.313993 2.342587 1.080401 2.140026 16 H 4.144400 3.395944 2.413008 1.079059 2.151441 6 7 8 9 10 6 C 0.000000 7 H 2.732249 0.000000 8 H 3.440746 2.416819 0.000000 9 H 2.071752 3.775344 3.170567 0.000000 10 H 1.071710 2.966894 3.973494 3.036350 0.000000 11 H 1.072808 2.652797 3.774868 2.416629 1.818655 12 H 2.466087 1.818661 3.036355 3.973620 2.072097 13 H 4.144457 4.245632 2.438757 3.721063 4.370451 14 H 3.588716 3.779738 3.048610 4.076818 3.374099 15 H 2.716317 4.518562 4.076903 3.048598 2.568314 16 H 3.353437 4.963391 3.721191 2.438564 3.733338 11 12 13 14 15 11 H 0.000000 12 H 2.967537 0.000000 13 H 4.963295 3.732983 0.000000 14 H 4.518695 2.567671 1.777109 0.000000 15 H 3.780077 3.373629 2.985937 2.310882 0.000000 16 H 4.245568 4.370094 2.491580 2.985952 1.777110 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5112858 3.7590390 2.3744719 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 228.7662794591 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) = -231.629397914 A.U. after 11 cycles Convg = 0.2414D-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= 7.88D-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= 6.89D-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 57.21 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 0.031883221 0.000210995 -0.000624346 2 6 -0.002843325 0.003006032 0.002296535 3 6 -0.037920840 -0.002975433 -0.002493877 4 6 0.037919213 -0.002961063 -0.002491185 5 6 0.002846670 0.003007611 0.002319456 6 6 -0.031884365 0.000199568 -0.000633026 7 1 0.002815388 0.000080283 -0.000192686 8 1 0.000749336 -0.000149548 -0.000030235 9 1 -0.000748874 -0.000149374 -0.000028568 10 1 0.000402902 -0.000084364 0.000576510 11 1 -0.002817125 0.000081259 -0.000197332 12 1 -0.000401253 -0.000078946 0.000576887 13 1 -0.001701447 0.000231670 -0.000114460 14 1 0.000227297 -0.000327378 0.000577260 15 1 -0.000227367 -0.000322711 0.000576509 16 1 0.001700569 0.000231401 -0.000117442 ------------------------------------------------------------------- Cartesian Forces: Max 0.037920840 RMS 0.010216284 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= -0.0018438760 Current lowest Hessian eigenvalue = 0.0005943326 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 = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 1.74329 # 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 1.209750 1.197562 -0.183040 2 6 0 1.383433 0.029511 0.412324 3 6 0 0.911853 -1.225769 -0.198555 4 6 0 -0.911786 -1.225807 -0.198743 5 6 0 -1.383509 0.029423 0.412137 6 6 0 -1.209746 1.197658 -0.182858 7 1 0 1.349060 2.128129 0.332401 8 1 0 1.590815 0.007476 1.467606 9 1 0 -1.591057 0.007185 1.467386 10 1 0 -1.034026 1.266420 -1.237669 11 1 0 -1.349120 2.128027 0.332929 12 1 0 1.034110 1.265908 -1.237895 13 1 0 1.232604 -2.115686 0.322136 14 1 0 1.156267 -1.301179 -1.249020 15 1 0 -1.155995 -1.301248 -1.249252 16 1 0 -1.232597 -2.115729 0.321905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322486 0.000000 3 C 2.441622 1.473530 0.000000 4 C 3.220852 2.686495 1.823639 0.000000 5 C 2.905819 2.766942 2.686474 1.473534 0.000000 6 C 2.419496 2.905750 3.220936 2.441765 1.322493 7 H 1.072866 2.100421 3.423697 4.079514 3.446428 8 H 2.070302 1.075691 2.181278 3.249726 3.156121 9 H 3.461998 3.156144 3.249630 2.181207 1.075695 10 H 2.480224 3.177503 3.328244 2.702870 2.091450 11 H 2.771246 3.446290 4.079513 3.423762 2.100380 12 H 1.071559 2.091393 2.702522 3.327911 3.177480 13 H 3.351618 2.152384 1.079793 2.379414 3.384324 14 H 2.717146 2.140655 1.081157 2.320691 3.313670 15 H 3.602446 3.313676 2.320702 1.081157 2.140716 16 H 4.147039 3.384352 2.379406 1.079794 2.152347 6 7 8 9 10 6 C 0.000000 7 H 2.771057 0.000000 8 H 3.461749 2.417500 0.000000 9 H 2.070249 3.798801 3.181872 0.000000 10 H 1.071556 2.981067 3.974071 3.035338 0.000000 11 H 1.072869 2.698180 3.798348 2.417333 1.818908 12 H 2.480453 1.818914 3.035343 3.974220 2.068135 13 H 4.147089 4.245426 2.438900 3.713657 4.359959 14 H 3.602625 3.781299 3.046549 4.079028 3.374919 15 H 2.717466 4.531839 4.079098 3.046539 2.570590 16 H 3.351693 4.967434 3.713796 2.438727 3.729697 11 12 13 14 15 11 H 0.000000 12 H 2.981697 0.000000 13 H 4.967346 3.729380 0.000000 14 H 4.531996 2.570016 1.771377 0.000000 15 H 3.781603 3.374459 2.972874 2.312263 0.000000 16 H 4.245371 4.359633 2.465201 2.972872 1.771379 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5068878 3.7570136 2.3725575 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 228.7792006804 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) = -231.635382441 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 7.46D-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 0.030794843 0.000387478 -0.000835118 2 6 -0.003298198 0.001795507 0.002123508 3 6 -0.035413172 -0.001920666 -0.001994560 4 6 0.035411831 -0.001907989 -0.001991114 5 6 0.003301007 0.001796963 0.002144580 6 6 -0.030795507 0.000377103 -0.000842649 7 1 0.003332390 0.000026758 -0.000253823 8 1 0.000771495 -0.000287445 -0.000063043 9 1 -0.000771362 -0.000287255 -0.000061605 10 1 0.000065636 0.000047772 0.000513716 11 1 -0.003333841 0.000027555 -0.000257979 12 1 -0.000064180 0.000052501 0.000513960 13 1 -0.001861632 0.000227641 -0.000057497 14 1 -0.000119180 -0.000283784 0.000561165 15 1 0.000119195 -0.000279546 0.000560571 16 1 0.001860675 0.000227409 -0.000060114 ------------------------------------------------------------------- Cartesian Forces: Max 0.035413172 RMS 0.009672981 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 = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 2.03382 # 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 1.229598 1.197782 -0.183553 2 6 0 1.381176 0.030412 0.413610 3 6 0 0.889652 -1.226702 -0.199634 4 6 0 -0.889586 -1.226733 -0.199819 5 6 0 -1.381252 0.030325 0.413436 6 6 0 -1.229593 1.197871 -0.183375 7 1 0 1.376705 2.128118 0.330332 8 1 0 1.596843 0.004809 1.467088 9 1 0 -1.597086 0.004520 1.466879 10 1 0 -1.034461 1.267270 -1.234663 11 1 0 -1.376775 2.128021 0.330829 12 1 0 1.034556 1.266792 -1.234887 13 1 0 1.218016 -2.114070 0.321948 14 1 0 1.154639 -1.303248 -1.245655 15 1 0 -1.154366 -1.303285 -1.245892 16 1 0 -1.218016 -2.114115 0.321698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319974 0.000000 3 C 2.448253 1.482566 0.000000 4 C 3.220167 2.667034 1.779239 0.000000 5 C 2.921624 2.762428 2.667017 1.482569 0.000000 6 C 2.459191 2.921553 3.220252 2.448383 1.319980 7 H 1.072960 2.099363 3.431166 4.083155 3.466116 8 H 2.069461 1.075632 2.189681 3.236913 3.159095 9 H 3.483954 3.159128 3.236825 2.189616 1.075635 10 H 2.497123 3.175205 3.315629 2.704060 2.089624 11 H 2.814802 3.465994 4.083167 3.431226 2.099327 12 H 1.071497 2.089574 2.703749 3.315321 3.175208 13 H 3.350228 2.152632 1.080413 2.345548 3.370904 14 H 2.718240 2.140825 1.081775 2.297495 3.310852 15 H 3.614856 3.310841 2.297506 1.081775 2.140879 16 H 4.149066 3.370941 2.345540 1.080414 2.152599 6 7 8 9 10 6 C 0.000000 7 H 2.814612 0.000000 8 H 3.483700 2.418495 0.000000 9 H 2.069414 3.826857 3.193929 0.000000 10 H 1.071494 3.000665 3.977063 3.034701 0.000000 11 H 1.072962 2.753479 3.826424 2.418348 1.819021 12 H 2.497358 1.819026 3.034705 3.977236 2.069017 13 H 4.149108 4.245163 2.438135 3.704604 4.350879 14 H 3.615051 3.782502 3.043934 4.079226 3.376365 15 H 2.718526 4.545913 4.079280 3.043925 2.573374 16 H 3.350296 4.972845 3.704752 2.437980 3.726891 11 12 13 14 15 11 H 0.000000 12 H 3.001283 0.000000 13 H 4.972762 3.726609 0.000000 14 H 4.546093 2.572866 1.766021 0.000000 15 H 3.782774 3.375914 2.956974 2.309005 0.000000 16 H 4.245116 4.350582 2.436032 2.956957 1.766023 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5039896 3.7523480 2.3699387 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 228.8002310405 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) = -231.641016995 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 7.85D-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= 1.96D-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 0.029218963 0.000330627 -0.000938554 2 6 -0.003516813 0.000854280 0.001834864 3 6 -0.031291809 -0.000900315 -0.001468942 4 6 0.031290672 -0.000889240 -0.001465314 5 6 0.003519134 0.000855609 0.001854138 6 6 -0.029219231 0.000321199 -0.000945100 7 1 0.003704635 -0.000064135 -0.000293284 8 1 0.000753038 -0.000395959 -0.000096958 9 1 -0.000753124 -0.000395760 -0.000095718 10 1 -0.000233467 0.000172358 0.000448784 11 1 -0.003705820 -0.000063512 -0.000297009 12 1 0.000234740 0.000176458 0.000448929 13 1 -0.001836482 0.000227826 -0.000006627 14 1 -0.000352147 -0.000230443 0.000515112 15 1 0.000352214 -0.000226593 0.000514638 16 1 0.001835498 0.000227602 -0.000008958 ------------------------------------------------------------------- Cartesian Forces: Max 0.031291809 RMS 0.008831895 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 = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 2.32434 # 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 1.250107 1.197934 -0.184189 2 6 0 1.378650 0.030795 0.414800 3 6 0 0.868761 -1.227034 -0.200462 4 6 0 -0.868695 -1.227057 -0.200645 5 6 0 -1.378724 0.030709 0.414640 6 6 0 -1.250103 1.198017 -0.184015 7 1 0 1.409573 2.127351 0.327902 8 1 0 1.603166 0.001134 1.466277 9 1 0 -1.603410 0.000847 1.466078 10 1 0 -1.037343 1.269175 -1.231779 11 1 0 -1.409652 2.127260 0.328369 12 1 0 1.037448 1.268729 -1.232001 13 1 0 1.202968 -2.112242 0.322123 14 1 0 1.151349 -1.305006 -1.242259 15 1 0 -1.151075 -1.305011 -1.242499 16 1 0 -1.202977 -2.112289 0.321854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318151 0.000000 3 C 2.454823 1.490191 0.000000 4 C 3.220276 2.647929 1.737456 0.000000 5 C 2.937986 2.757375 2.647916 1.490195 0.000000 6 C 2.500210 2.937912 3.220361 2.454940 1.318157 7 H 1.073071 2.098583 3.438538 4.089244 3.489703 8 H 2.069063 1.075589 2.196763 3.224466 3.162038 9 H 3.506987 3.162083 3.224388 2.196706 1.075592 10 H 2.516932 3.175190 3.305738 2.706077 2.088309 11 H 2.863683 3.489594 4.089268 3.438594 2.098553 12 H 1.071516 2.088266 2.705801 3.305454 3.175218 13 H 3.349006 2.152223 1.080918 2.312711 3.356477 14 H 2.719186 2.140531 1.082255 2.274118 3.306163 15 H 3.626352 3.306135 2.274128 1.082255 2.140580 16 H 4.151057 3.356523 2.312701 1.080919 2.152194 6 7 8 9 10 6 C 0.000000 7 H 2.863493 0.000000 8 H 3.506728 2.419540 0.000000 9 H 2.069021 3.859473 3.206576 0.000000 10 H 1.071513 3.025965 3.982427 3.034390 0.000000 11 H 1.073073 2.819225 3.859057 2.419412 1.819062 12 H 2.517174 1.819067 3.034393 3.982623 2.074791 13 H 4.151090 4.244628 2.436310 3.694528 4.343684 14 H 3.626564 3.783273 3.040774 4.077871 3.378888 15 H 2.719438 4.561160 4.077908 3.040766 2.576719 16 H 3.349067 4.979960 3.694685 2.436173 3.724985 11 12 13 14 15 11 H 0.000000 12 H 3.026570 0.000000 13 H 4.979880 3.724738 0.000000 14 H 4.561364 2.576274 1.761132 0.000000 15 H 3.783513 3.378444 2.939590 2.302424 0.000000 16 H 4.244588 4.343415 2.405945 2.939559 1.761134 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5030485 3.7434845 2.3661074 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 228.8169611854 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) = -231.646154683 A.U. after 11 cycles Convg = 0.1995D-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= 1.79D-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 0.027355410 0.000119383 -0.000958268 2 6 -0.003425503 0.000208760 0.001502679 3 6 -0.025937606 -0.000023913 -0.000978839 4 6 0.025936593 -0.000014331 -0.000975546 5 6 0.003427389 0.000209924 0.001520152 6 6 -0.027355356 0.000110845 -0.000963927 7 1 0.003909666 -0.000184017 -0.000311608 8 1 0.000702394 -0.000463874 -0.000124182 9 1 -0.000702608 -0.000463678 -0.000123110 10 1 -0.000486126 0.000277096 0.000385568 11 1 -0.003910606 -0.000183561 -0.000314934 12 1 0.000487231 0.000280616 0.000385643 13 1 -0.001638999 0.000230225 0.000033272 14 1 -0.000454117 -0.000168477 0.000446164 15 1 0.000454206 -0.000164990 0.000445771 16 1 0.001638034 0.000229992 0.000031165 ------------------------------------------------------------------- Cartesian Forces: Max 0.027355410 RMS 0.007790997 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 2.61482 # 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 1.271677 1.197905 -0.184930 2 6 0 1.376015 0.030786 0.415886 3 6 0 0.849880 -1.226777 -0.201044 4 6 0 -0.849815 -1.226793 -0.201224 5 6 0 -1.376087 0.030701 0.415739 6 6 0 -1.271672 1.197981 -0.184761 7 1 0 1.447910 2.125501 0.325211 8 1 0 1.609714 -0.003440 1.465189 9 1 0 -1.609960 -0.003725 1.464999 10 1 0 -1.042854 1.272187 -1.229016 11 1 0 -1.447998 2.125414 0.325648 12 1 0 1.042969 1.271773 -1.229237 13 1 0 1.188540 -2.110134 0.322630 14 1 0 1.147178 -1.306342 -1.238976 15 1 0 -1.146904 -1.306316 -1.239220 16 1 0 -1.188558 -2.110183 0.322341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316827 0.000000 3 C 2.461149 1.496291 0.000000 4 C 3.221824 2.629952 1.699695 0.000000 5 C 2.955304 2.752102 2.629943 1.496294 0.000000 6 C 2.543349 2.955227 3.221909 2.461252 1.316832 7 H 1.073190 2.097909 3.445629 4.098116 3.517293 8 H 2.068911 1.075557 2.202324 3.212912 3.165046 9 H 3.531291 3.165103 3.212844 2.202275 1.075560 10 H 2.540214 3.177689 3.299089 2.708970 2.087475 11 H 2.918492 3.517195 4.098150 3.445680 2.097883 12 H 1.071606 2.087438 2.708730 3.298829 3.177741 13 H 3.347782 2.151135 1.081316 2.282456 3.342029 14 H 2.719883 2.139824 1.082599 2.251941 3.300399 15 H 3.637606 3.300354 2.251950 1.082599 2.139866 16 H 4.153736 3.342085 2.282447 1.081316 2.151110 6 7 8 9 10 6 C 0.000000 7 H 2.918304 0.000000 8 H 3.531024 2.420356 0.000000 9 H 2.068875 3.896575 3.219674 0.000000 10 H 1.071602 3.057396 3.990248 3.034350 0.000000 11 H 1.073192 2.895908 3.896175 2.420246 1.819098 12 H 2.540461 1.819103 3.034353 3.990468 2.085823 13 H 4.153759 4.243570 2.433308 3.684233 4.338988 14 H 3.637835 3.783473 3.037104 4.075550 3.383069 15 H 2.720101 4.577977 4.075567 3.037098 2.580621 16 H 3.347836 4.989187 3.684398 2.433190 3.724025 11 12 13 14 15 11 H 0.000000 12 H 3.057988 0.000000 13 H 4.989109 3.723812 0.000000 14 H 4.578203 2.580239 1.756817 0.000000 15 H 3.783681 3.382630 2.922293 2.294082 0.000000 16 H 4.243537 4.338748 2.377098 2.922248 1.756818 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5044126 3.7284202 2.3603561 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 228.8074611088 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. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 442654 trying DSYEV. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.650702006 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 0.025310185 -0.000162287 -0.000916283 2 6 -0.002972182 -0.000153045 0.001187426 3 6 -0.019862528 0.000636379 -0.000569377 4 6 0.019861567 0.000644588 -0.000566837 5 6 0.002973685 -0.000152108 0.001203048 6 6 -0.025309879 -0.000169960 -0.000921099 7 1 0.003933579 -0.000318995 -0.000312546 8 1 0.000628270 -0.000485440 -0.000137365 9 1 -0.000628535 -0.000485266 -0.000136438 10 1 -0.000694537 0.000351811 0.000324022 11 1 -0.003934293 -0.000318692 -0.000315482 12 1 0.000695488 0.000354790 0.000324055 13 1 -0.001314592 0.000228143 0.000058618 14 1 -0.000438023 -0.000100476 0.000360959 15 1 0.000438114 -0.000097337 0.000360610 16 1 0.001313680 0.000227894 0.000056687 ------------------------------------------------------------------- Cartesian Forces: Max 0.025310185 RMS 0.006665039 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 = 0.29039 NET REACTION COORDINATE UP TO THIS POINT = 2.90521 # 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 1.294633 1.197601 -0.185767 2 6 0 1.373567 0.030515 0.416882 3 6 0 0.833865 -1.225973 -0.201395 4 6 0 -0.833802 -1.225982 -0.201574 5 6 0 -1.373638 0.030431 0.416749 6 6 0 -1.294628 1.197670 -0.185602 7 1 0 1.491607 2.122254 0.322372 8 1 0 1.616385 -0.008695 1.463911 9 1 0 -1.616634 -0.008979 1.463732 10 1 0 -1.051349 1.276281 -1.226416 11 1 0 -1.491701 2.122171 0.322780 12 1 0 1.051475 1.275898 -1.226636 13 1 0 1.175885 -2.107741 0.323390 14 1 0 1.142975 -1.307101 -1.235981 15 1 0 -1.142699 -1.307041 -1.236228 16 1 0 -1.175912 -2.107793 0.323081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315867 0.000000 3 C 2.467035 1.500769 0.000000 4 C 3.225560 2.614144 1.667667 0.000000 5 C 2.974052 2.747205 2.614139 1.500773 0.000000 6 C 2.589262 2.973971 3.225644 2.467125 1.315871 7 H 1.073307 2.097197 3.452185 4.110076 3.548839 8 H 2.068843 1.075532 2.206207 3.202974 3.168330 9 H 3.556987 3.168400 3.202916 2.206165 1.075534 10 H 2.567640 3.183171 3.296358 2.712738 2.087104 11 H 2.979448 3.548752 4.110120 3.452232 2.097176 12 H 1.071758 2.087073 2.712532 3.296122 3.183249 13 H 3.346435 2.149409 1.081615 2.256530 3.328747 14 H 2.720199 2.138772 1.082819 2.232537 3.294518 15 H 3.649286 3.294453 2.232545 1.082819 2.138807 16 H 4.157902 3.328814 2.256520 1.081616 2.149388 6 7 8 9 10 6 C 0.000000 7 H 2.979262 0.000000 8 H 3.556713 2.420667 0.000000 9 H 2.068814 3.937768 3.233019 0.000000 10 H 1.071754 3.095325 4.000729 3.034524 0.000000 11 H 1.073309 2.983308 3.937381 2.420574 1.819188 12 H 2.567892 1.819193 3.034526 4.000974 2.102824 13 H 4.157914 4.241761 2.429160 3.674690 4.337519 14 H 3.649532 3.782921 3.033050 4.072961 3.389545 15 H 2.720381 4.596615 4.072959 3.033045 2.584955 16 H 3.346481 5.000895 3.674864 2.429062 3.724032 11 12 13 14 15 11 H 0.000000 12 H 3.095902 0.000000 13 H 5.000817 3.723852 0.000000 14 H 4.596864 2.584636 1.753210 0.000000 15 H 3.783094 3.389110 2.906778 2.285674 0.000000 16 H 4.241735 4.337307 2.351797 2.906719 1.753212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5082602 3.7049663 2.3518581 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 228.7409540427 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) = -231.654633715 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 53.71 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 0.023148023 -0.000440271 -0.000830439 2 6 -0.002157532 -0.000270398 0.000932436 3 6 -0.013814807 0.001046978 -0.000270896 4 6 0.013813838 0.001053943 -0.000269361 5 6 0.002158709 -0.000269757 0.000946132 6 6 -0.023147535 -0.000447083 -0.000834424 7 1 0.003773789 -0.000448016 -0.000300666 8 1 0.000540513 -0.000461151 -0.000131003 9 1 -0.000540764 -0.000461019 -0.000130199 10 1 -0.000862484 0.000387581 0.000262217 11 1 -0.003774289 -0.000447841 -0.000303203 12 1 0.000863292 0.000390056 0.000262234 13 1 -0.000936297 0.000214547 0.000066417 14 1 -0.000342085 -0.000032327 0.000268228 15 1 0.000342174 -0.000029530 0.000267894 16 1 0.000935457 0.000214288 0.000064635 ------------------------------------------------------------------- Cartesian Forces: Max 0.023148023 RMS 0.005595652 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 = 0.29026 NET REACTION COORDINATE UP TO THIS POINT = 3.19548 # 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 1.319031 1.196961 -0.186681 2 6 0 1.371760 0.030128 0.417825 3 6 0 0.821455 -1.224709 -0.201559 4 6 0 -0.821392 -1.224710 -0.201737 5 6 0 -1.371830 0.030044 0.417705 6 6 0 -1.319025 1.197023 -0.186520 7 1 0 1.539633 2.117442 0.319526 8 1 0 1.623011 -0.014256 1.462634 9 1 0 -1.623264 -0.014538 1.462464 10 1 0 -1.063213 1.281240 -1.224096 11 1 0 -1.539733 2.117362 0.319904 12 1 0 1.063349 1.280886 -1.224316 13 1 0 1.165963 -2.105171 0.324242 14 1 0 1.139491 -1.307123 -1.233459 15 1 0 -1.139214 -1.307028 -1.233710 16 1 0 -1.166000 -2.105227 0.323910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315183 0.000000 3 C 2.472304 1.503692 0.000000 4 C 3.232047 2.601613 1.642847 0.000000 5 C 2.994613 2.743589 2.601613 1.503695 0.000000 6 C 2.638056 2.994528 3.232130 2.472380 1.315187 7 H 1.073404 2.096360 3.457931 4.125062 3.583781 8 H 2.068741 1.075511 2.208445 3.195377 3.172209 9 H 3.583924 3.172292 3.195330 2.208411 1.075513 10 H 2.599696 3.192221 3.298080 2.717256 2.087162 11 H 3.045702 3.583702 4.125114 3.457971 2.096342 12 H 1.071963 2.087136 2.717085 3.297867 3.192324 13 H 3.344929 2.147234 1.081835 2.236391 3.317871 14 H 2.720003 2.137505 1.082939 2.217274 3.289542 15 H 3.661857 3.289459 2.217280 1.082938 2.137533 16 H 4.164196 3.317949 2.236382 1.081836 2.147218 6 7 8 9 10 6 C 0.000000 7 H 3.045518 0.000000 8 H 3.583641 2.420286 0.000000 9 H 2.068717 3.981905 3.246276 0.000000 10 H 1.071959 3.139556 4.014054 3.034848 0.000000 11 H 1.073406 3.079366 3.981530 2.420210 1.819370 12 H 2.599954 1.819374 3.034850 4.014325 2.126562 13 H 4.164196 4.239118 2.424202 3.666890 4.339857 14 H 3.662121 3.781471 3.028896 4.070822 3.398767 15 H 2.720149 4.616899 4.070801 3.028893 2.589401 16 H 3.344967 5.015117 3.667075 2.424123 3.724922 11 12 13 14 15 11 H 0.000000 12 H 3.140118 0.000000 13 H 5.015037 3.724775 0.000000 14 H 4.617171 2.589145 1.750433 0.000000 15 H 3.781610 3.398333 2.894492 2.278705 0.000000 16 H 4.239097 4.339673 2.331963 2.894418 1.750434 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5144800 3.6716112 2.3399681 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 228.5862271010 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. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 442654 trying DSYEV. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.657998452 A.U. after 10 cycles Convg = 0.9800D-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 0.020935440 -0.000664002 -0.000719603 2 6 -0.001085882 -0.000218419 0.000756521 3 6 -0.008674687 0.001229327 -0.000092263 4 6 0.008673674 0.001235176 -0.000091766 5 6 0.001086790 -0.000218121 0.000768237 6 6 -0.020934838 -0.000669952 -0.000722758 7 1 0.003453717 -0.000542858 -0.000278704 8 1 0.000450686 -0.000401091 -0.000104491 9 1 -0.000450877 -0.000401016 -0.000103790 10 1 -0.000989432 0.000379478 0.000198940 11 1 -0.003454021 -0.000542775 -0.000280823 12 1 0.000990101 0.000381491 0.000198961 13 1 -0.000589101 0.000187708 0.000056012 14 1 -0.000220719 0.000027574 0.000180744 15 1 0.000220811 0.000030030 0.000180412 16 1 0.000588340 0.000187450 0.000054371 ------------------------------------------------------------------- Cartesian Forces: Max 0.020935440 RMS 0.004708726 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 = 0.29019 NET REACTION COORDINATE UP TO THIS POINT = 3.48567 # 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 1.344564 1.195971 -0.187642 2 6 0 1.371080 0.029759 0.418762 3 6 0 0.812753 -1.223104 -0.201601 4 6 0 -0.812692 -1.223099 -0.201779 5 6 0 -1.371149 0.029675 0.418657 6 6 0 -1.344557 1.196025 -0.187485 7 1 0 1.589910 2.111207 0.316808 8 1 0 1.629391 -0.019664 1.461609 9 1 0 -1.629646 -0.019945 1.461449 10 1 0 -1.078609 1.286584 -1.222228 11 1 0 -1.590015 2.111128 0.317158 12 1 0 1.078753 1.286258 -1.222448 13 1 0 1.159072 -2.102617 0.324939 14 1 0 1.137095 -1.306329 -1.231529 15 1 0 -1.136816 -1.306199 -1.231785 16 1 0 -1.159121 -2.102676 0.324582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314716 0.000000 3 C 2.476881 1.505406 0.000000 4 C 3.241272 2.592987 1.625444 0.000000 5 C 3.017107 2.742229 2.592991 1.505409 0.000000 6 C 2.689121 3.017018 3.241353 2.476943 1.314720 7 H 1.073464 2.095401 3.462709 4.142345 3.620914 8 H 2.068556 1.075498 2.209397 3.190435 3.177014 9 H 3.611630 3.177109 3.190398 2.209371 1.075500 10 H 2.636350 3.205219 3.304158 2.722229 2.087558 11 H 3.115138 3.620842 4.142403 3.462744 2.095388 12 H 1.072208 2.087537 2.722091 3.303967 3.205346 13 H 3.343325 2.144942 1.082000 2.222349 3.310207 14 H 2.719236 2.136198 1.082994 2.206577 3.286230 15 H 3.675368 3.286128 2.206582 1.082994 2.136219 16 H 4.172754 3.310297 2.222341 1.082000 2.144930 6 7 8 9 10 6 C 0.000000 7 H 3.114959 0.000000 8 H 3.611340 2.419243 0.000000 9 H 2.068537 4.027102 3.259036 0.000000 10 H 1.072204 3.188986 4.030201 3.035257 0.000000 11 H 1.073465 3.179925 4.026737 2.419183 1.819648 12 H 2.636612 1.819652 3.035258 4.030496 2.157362 13 H 4.172742 4.235800 2.419072 3.661438 4.345989 14 H 3.675650 3.779146 3.025038 4.069616 3.410664 15 H 2.719347 4.638086 4.069576 3.025036 2.593453 16 H 3.343356 5.031306 3.661634 2.419014 3.726417 11 12 13 14 15 11 H 0.000000 12 H 3.189533 0.000000 13 H 5.031221 3.726302 0.000000 14 H 4.638380 2.593259 1.748471 0.000000 15 H 3.779251 3.410230 2.885962 2.273912 0.000000 16 H 4.235784 4.345831 2.318193 2.885872 1.748471 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5226592 3.6286217 2.3246460 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 228.3283687197 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) = -231.660890780 A.U. after 10 cycles Convg = 0.9191D-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 0.018753639 -0.000820978 -0.000606267 2 6 0.000028119 -0.000099285 0.000649716 3 6 -0.005019798 0.001265057 -0.000012311 4 6 0.005018731 0.001269913 -0.000012701 5 6 -0.000027420 -0.000099341 0.000659466 6 6 -0.018752987 -0.000826071 -0.000608607 7 1 0.003033319 -0.000580218 -0.000247409 8 1 0.000368908 -0.000324892 -0.000065140 9 1 -0.000369011 -0.000324882 -0.000064526 10 1 -0.001071061 0.000332298 0.000136348 11 1 -0.003033454 -0.000580184 -0.000249098 12 1 0.001071591 0.000333900 0.000136384 13 1 -0.000334200 0.000153712 0.000031997 14 1 -0.000122015 0.000072691 0.000110989 15 1 0.000122118 0.000074810 0.000110657 16 1 0.000333521 0.000153471 0.000030502 ------------------------------------------------------------------- Cartesian Forces: Max 0.018753639 RMS 0.004037658 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 = 0.29025 NET REACTION COORDINATE UP TO THIS POINT = 3.77592 # 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 1.370781 1.194647 -0.188622 2 6 0 1.371824 0.029481 0.419739 3 6 0 0.807076 -1.221245 -0.201589 4 6 0 -0.807017 -1.221233 -0.201767 5 6 0 -1.371892 0.029397 0.419647 6 6 0 -1.370773 1.194695 -0.188468 7 1 0 1.640178 2.103964 0.314300 8 1 0 1.635367 -0.024583 1.461045 9 1 0 -1.635623 -0.024864 1.460896 10 1 0 -1.097372 1.291706 -1.220961 11 1 0 -1.640284 2.103886 0.314624 12 1 0 1.097525 1.291405 -1.221180 13 1 0 1.154692 -2.100235 0.325244 14 1 0 1.135646 -1.304753 -1.230182 15 1 0 -1.135366 -1.304589 -1.230443 16 1 0 -1.154751 -2.100298 0.324862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314426 0.000000 3 C 2.480820 1.506421 0.000000 4 C 3.252607 2.588031 1.614093 0.000000 5 C 3.041390 2.743716 2.588038 1.506425 0.000000 6 C 2.741554 3.041295 3.252686 2.480868 1.314429 7 H 1.073482 2.094424 3.466586 4.160772 3.658892 8 H 2.068315 1.075498 2.209620 3.187813 3.182927 9 H 3.639585 3.183033 3.187783 2.209601 1.075499 10 H 2.677111 3.222117 3.313754 2.727256 2.088152 11 H 3.185355 3.658825 4.160834 3.466614 2.094413 12 H 1.072478 2.088135 2.727148 3.313583 3.222266 13 H 3.341706 2.142841 1.082133 2.213297 3.305733 14 H 2.717929 2.134995 1.083022 2.199671 3.284759 15 H 3.689490 3.284638 2.199674 1.083021 2.135008 16 H 4.183138 3.305835 2.213290 1.082134 2.142833 6 7 8 9 10 6 C 0.000000 7 H 3.185181 0.000000 8 H 3.639287 2.417801 0.000000 9 H 2.068301 4.071544 3.270990 0.000000 10 H 1.072474 3.242063 4.048905 3.035692 0.000000 11 H 1.073483 3.280463 4.071185 2.417755 1.820003 12 H 2.677376 1.820007 3.035693 4.049221 2.194896 13 H 4.183113 4.232152 2.414421 3.658241 4.355204 14 H 3.689790 3.776153 3.021798 4.069392 3.424625 15 H 2.718004 4.659196 4.069334 3.021797 2.596590 16 H 3.341729 5.048521 3.658451 2.414381 3.728076 11 12 13 14 15 11 H 0.000000 12 H 3.242594 0.000000 13 H 5.048429 3.727991 0.000000 14 H 4.659510 2.596454 1.747141 0.000000 15 H 3.776225 3.424189 2.880552 2.271012 0.000000 16 H 4.232140 4.355071 2.309443 2.880447 1.747142 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5323623 3.5780176 2.3065208 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 227.9776776746 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) = -231.663403367 A.U. after 10 cycles Convg = 0.8483D-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 0.016674916 -0.000929872 -0.000507568 2 6 0.000960571 0.000006091 0.000585455 3 6 -0.002803242 0.001250806 0.000008967 4 6 0.002802142 0.001254782 0.000007906 5 6 -0.000960022 0.000005714 0.000593351 6 6 -0.016674270 -0.000934126 -0.000509135 7 1 0.002588203 -0.000561226 -0.000209688 8 1 0.000298745 -0.000252106 -0.000024771 9 1 -0.000298753 -0.000252156 -0.000024235 10 1 -0.001106260 0.000261252 0.000079760 11 1 -0.002588207 -0.000561208 -0.000210961 12 1 0.001106657 0.000262495 0.000079807 13 1 -0.000181151 0.000121570 0.000003235 14 1 -0.000064416 0.000102414 0.000063161 15 1 0.000064535 0.000104215 0.000062830 16 1 0.000180551 0.000121355 0.000001885 ------------------------------------------------------------------- Cartesian Forces: Max 0.016674916 RMS 0.003526331 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 = 0.29039 NET REACTION COORDINATE UP TO THIS POINT = 4.06631 # 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 1.397337 1.193002 -0.189602 2 6 0 1.373993 0.029297 0.420786 3 6 0 0.803440 -1.219142 -0.201569 4 6 0 -0.803382 -1.219124 -0.201750 5 6 0 -1.374060 0.029212 0.420705 6 6 0 -1.397328 1.193044 -0.189449 7 1 0 1.688928 2.096163 0.312017 8 1 0 1.640834 -0.028904 1.461043 9 1 0 -1.641090 -0.029187 1.460904 10 1 0 -1.119145 1.296096 -1.220371 11 1 0 -1.689033 2.096085 0.312320 12 1 0 1.119305 1.295817 -1.220591 13 1 0 1.151939 -2.098072 0.325022 14 1 0 1.134743 -1.302475 -1.229320 15 1 0 -1.134459 -1.302277 -1.229588 16 1 0 -1.152010 -2.098139 0.324615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314278 0.000000 3 C 2.484209 1.507136 0.000000 4 C 3.265220 2.585937 1.606822 0.000000 5 C 3.067168 2.748053 2.585947 1.507139 0.000000 6 C 2.794665 3.067069 3.265297 2.484245 1.314281 7 H 1.073474 2.093549 3.469742 4.179317 3.696755 8 H 2.068084 1.075512 2.209565 3.186801 3.189870 9 H 3.667417 3.189983 3.186775 2.209553 1.075513 10 H 2.721359 3.242517 3.325765 2.731964 2.088806 11 H 3.254714 3.696688 4.179382 3.469763 2.093542 12 H 1.072759 2.088793 2.731885 3.325611 3.242686 13 H 3.340093 2.141069 1.082251 2.207559 3.303810 14 H 2.716132 2.133942 1.083041 2.195262 3.284824 15 H 3.703779 3.284685 2.195264 1.083041 2.133949 16 H 4.194663 3.303926 2.207553 1.082252 2.141066 6 7 8 9 10 6 C 0.000000 7 H 3.254546 0.000000 8 H 3.667112 2.416295 0.000000 9 H 2.068075 4.114131 3.281924 0.000000 10 H 1.072756 3.297513 4.069778 3.036122 0.000000 11 H 1.073475 3.377961 4.113777 2.416262 1.820411 12 H 2.721627 1.820414 3.036122 4.070114 2.238450 13 H 4.194625 4.228491 2.410605 3.656709 4.366513 14 H 3.704096 3.772742 3.019299 4.069866 3.439864 15 H 2.716176 4.679471 4.069795 3.019301 2.598435 16 H 3.340109 5.065891 3.656936 2.410584 3.729463 11 12 13 14 15 11 H 0.000000 12 H 3.298030 0.000000 13 H 5.065790 3.729406 0.000000 14 H 4.679805 2.598353 1.746210 0.000000 15 H 3.772783 3.439422 2.877102 2.269202 0.000000 16 H 4.228482 4.366402 2.303949 2.876983 1.746210 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5434223 3.5223768 2.2865069 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 227.5601852677 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) = -231.665602849 A.U. after 10 cycles Convg = 0.7763D-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 6.92D-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 0.014744513 -0.001012025 -0.000428264 2 6 0.001590825 0.000071438 0.000541904 3 6 -0.001589367 0.001239454 0.000004247 4 6 0.001588276 0.001242673 0.000002694 5 6 -0.001590376 0.000070799 0.000548138 6 6 -0.014743918 -0.001015470 -0.000429118 7 1 0.002174424 -0.000508702 -0.000171321 8 1 0.000237182 -0.000192031 0.000008458 9 1 -0.000237103 -0.000192131 0.000008918 10 1 -0.001101434 0.000183851 0.000033617 11 1 -0.002174337 -0.000508682 -0.000172216 12 1 0.001101705 0.000184786 0.000033663 13 1 -0.000102308 0.000096700 -0.000022640 14 1 -0.000039379 0.000120654 0.000033051 15 1 0.000039516 0.000122172 0.000032724 16 1 0.000101782 0.000096514 -0.000023854 ------------------------------------------------------------------- Cartesian Forces: Max 0.014744513 RMS 0.003108428 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 4.35681 # 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 1.424029 1.191028 -0.190577 2 6 0 1.377367 0.029183 0.421921 3 6 0 0.801039 -1.216758 -0.201571 4 6 0 -0.800983 -1.216734 -0.201755 5 6 0 -1.377433 0.029096 0.421851 6 6 0 -1.424019 1.191064 -0.190426 7 1 0 1.735517 2.088115 0.309941 8 1 0 1.645655 -0.032646 1.461623 9 1 0 -1.645908 -0.032932 1.461494 10 1 0 -1.143546 1.299438 -1.220472 11 1 0 -1.735620 2.088037 0.310228 12 1 0 1.143711 1.299178 -1.220691 13 1 0 1.150068 -2.096079 0.324241 14 1 0 1.134034 -1.299550 -1.228838 15 1 0 -1.133748 -1.299320 -1.229113 16 1 0 -1.150150 -2.096151 0.323807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314235 0.000000 3 C 2.487101 1.507735 0.000000 4 C 3.278433 2.585825 1.602022 0.000000 5 C 3.094082 2.754800 2.585836 1.507738 0.000000 6 C 2.848047 3.093978 3.278507 2.487126 1.314238 7 H 1.073456 2.092848 3.472331 4.197344 3.733972 8 H 2.067913 1.075538 2.209460 3.186680 3.197500 9 H 3.694852 3.197618 3.186656 2.209453 1.075539 10 H 2.768552 3.265885 3.339283 2.736102 2.089424 11 H 3.322471 3.733905 4.197409 3.472346 2.092843 12 H 1.073038 2.089415 2.736049 3.339143 3.266071 13 H 3.338438 2.139613 1.082361 2.203751 3.303659 14 H 2.713864 2.133013 1.083059 2.192271 3.285961 15 H 3.717877 3.285807 2.192272 1.083059 2.133015 16 H 4.206725 3.303788 2.203745 1.082361 2.139613 6 7 8 9 10 6 C 0.000000 7 H 3.322309 0.000000 8 H 3.694541 2.414969 0.000000 9 H 2.067907 4.154390 3.291563 0.000000 10 H 1.073035 3.354576 4.092399 3.036531 0.000000 11 H 1.073457 3.471137 4.154038 2.414948 1.820846 12 H 2.768821 1.820849 3.036530 4.092751 2.287257 13 H 4.206675 4.224978 2.407696 3.656146 4.379080 14 H 3.718211 3.769071 3.017512 4.070661 3.455746 15 H 2.713879 4.698519 4.070578 3.017518 2.598790 16 H 3.338445 5.082849 3.656392 2.407691 3.730263 11 12 13 14 15 11 H 0.000000 12 H 3.355080 0.000000 13 H 5.082737 3.730231 0.000000 14 H 4.698870 2.598758 1.745499 0.000000 15 H 3.769085 3.455297 2.874639 2.267782 0.000000 16 H 4.224971 4.378987 2.300218 2.874505 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): 4.5559155 3.4639127 2.2654480 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 227.1035611185 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= 390499 trying DSYEV. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 390499 trying DSYEV. SCF Done: E(RHF) = -231.667534479 A.U. after 10 cycles Convg = 0.7049D-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 0.012985407 -0.001075698 -0.000365563 2 6 0.001912738 0.000107996 0.000509445 3 6 -0.000945098 0.001234115 -0.000011711 4 6 0.000944070 0.001236719 -0.000013642 5 6 -0.001912352 0.000107163 0.000514258 6 6 -0.012984905 -0.001078381 -0.000365775 7 1 0.001816729 -0.000445908 -0.000136756 8 1 0.000179218 -0.000144297 0.000032879 9 1 -0.000179073 -0.000144438 0.000033265 10 1 -0.001068023 0.000112148 -0.000000847 11 1 -0.001816590 -0.000445882 -0.000137329 12 1 0.001068183 0.000112822 -0.000000818 13 1 -0.000064694 0.000079586 -0.000042417 14 1 -0.000031050 0.000131674 0.000014426 15 1 0.000031207 0.000132953 0.000014101 16 1 0.000064234 0.000079428 -0.000043516 ------------------------------------------------------------------- Cartesian Forces: Max 0.012985407 RMS 0.002746319 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 = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 4.64737 # 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 1.450750 1.188708 -0.191551 2 6 0 1.381616 0.029122 0.423162 3 6 0 0.799368 -1.214064 -0.201617 4 6 0 -0.799314 -1.214035 -0.201806 5 6 0 -1.381682 0.029034 0.423102 6 6 0 -1.450739 1.188739 -0.191400 7 1 0 1.779846 2.079977 0.308053 8 1 0 1.649596 -0.035837 1.462788 9 1 0 -1.649844 -0.036127 1.462668 10 1 0 -1.170273 1.301578 -1.221247 11 1 0 -1.779945 2.079898 0.308329 12 1 0 1.170440 1.301333 -1.221467 13 1 0 1.148631 -2.094182 0.322918 14 1 0 1.133335 -1.295998 -1.228658 15 1 0 -1.133044 -1.295737 -1.228942 16 1 0 -1.148725 -2.094257 0.322457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314265 0.000000 3 C 2.489521 1.508269 0.000000 4 C 3.291819 2.586984 1.598682 0.000000 5 C 3.121748 2.763298 2.586995 1.508271 0.000000 6 C 2.901490 3.121640 3.291891 2.489535 1.314267 7 H 1.073438 2.092329 3.474451 4.214563 3.770260 8 H 2.067822 1.075572 2.209378 3.186877 3.205277 9 H 3.721606 3.205399 3.186851 2.209376 1.075572 10 H 2.818293 3.291712 3.353742 2.739559 2.089963 11 H 3.388435 3.770191 4.214628 3.474460 2.092327 12 H 1.073305 2.089957 2.739527 3.353613 3.291911 13 H 3.336663 2.138399 1.082464 2.201019 3.304628 14 H 2.711108 2.132158 1.083079 2.190040 3.287754 15 H 3.731573 3.287585 2.190041 1.083078 2.132155 16 H 4.218926 3.304771 2.201013 1.082465 2.138402 6 7 8 9 10 6 C 0.000000 7 H 3.388280 0.000000 8 H 3.721290 2.413928 0.000000 9 H 2.067820 4.192113 3.299440 0.000000 10 H 1.073303 3.412898 4.116356 3.036914 0.000000 11 H 1.073438 3.559792 4.191762 2.413916 1.821286 12 H 2.818563 1.821289 3.036913 4.116720 2.340714 13 H 4.218865 4.221641 2.405630 3.655966 4.392374 14 H 3.731925 3.765191 3.016357 4.071437 3.471897 15 H 2.711097 4.716220 4.071344 3.016366 2.597594 16 H 3.336664 5.099115 3.656234 2.405640 3.730306 11 12 13 14 15 11 H 0.000000 12 H 3.413388 0.000000 13 H 5.098992 3.730297 0.000000 14 H 4.716588 2.597606 1.744912 0.000000 15 H 3.765182 3.471436 2.872599 2.266378 0.000000 16 H 4.221636 4.392296 2.297357 2.872450 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): 4.5699623 3.4042458 2.2439856 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 226.6297224929 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) = -231.669232238 A.U. after 10 cycles Convg = 0.5840D-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= 3.56D-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 0.011406281 -0.001120841 -0.000314672 2 6 0.001983335 0.000134998 0.000484704 3 6 -0.000592895 0.001218826 -0.000034826 4 6 0.000591987 0.001220967 -0.000037067 5 6 -0.001982991 0.000134038 0.000488352 6 6 -0.011405906 -0.001122829 -0.000314314 7 1 0.001517619 -0.000385643 -0.000107258 8 1 0.000121196 -0.000104989 0.000050122 9 1 -0.000121010 -0.000105164 0.000050437 10 1 -0.001018160 0.000051255 -0.000024751 11 1 -0.001517461 -0.000385616 -0.000107571 12 1 0.001018228 0.000051709 -0.000024750 13 1 -0.000046030 0.000068178 -0.000056157 14 1 -0.000028410 0.000137987 0.000002624 15 1 0.000028591 0.000139081 0.000002297 16 1 0.000045625 0.000068046 -0.000057169 ------------------------------------------------------------------- Cartesian Forces: Max 0.011406281 RMS 0.002424234 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 4.93796 # 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 1.477452 1.186029 -0.192528 2 6 0 1.386383 0.029124 0.424532 3 6 0 0.798144 -1.211062 -0.201735 4 6 0 -0.798093 -1.211028 -0.201930 5 6 0 -1.386448 0.029032 0.424479 6 6 0 -1.477440 1.186055 -0.192375 7 1 0 1.822031 2.071812 0.306356 8 1 0 1.652307 -0.038451 1.464557 9 1 0 -1.652550 -0.038747 1.464446 10 1 0 -1.199155 1.302458 -1.222678 11 1 0 -1.822125 2.071732 0.306625 12 1 0 1.199323 1.302223 -1.222899 13 1 0 1.147418 -2.092316 0.321086 14 1 0 1.132587 -1.291826 -1.228734 15 1 0 -1.132291 -1.291534 -1.229029 16 1 0 -1.147523 -2.092396 0.320596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314338 0.000000 3 C 2.491503 1.508740 0.000000 4 C 3.305158 2.588892 1.596236 0.000000 5 C 3.149803 2.772831 2.588903 1.508741 0.000000 6 C 2.954892 3.149690 3.305229 2.491508 1.314340 7 H 1.073421 2.091968 3.476170 4.230891 3.805422 8 H 2.067814 1.075609 2.209331 3.186938 3.212530 9 H 3.747339 3.212653 3.186908 2.209332 1.075610 10 H 2.870364 3.319592 3.368874 2.742333 2.090411 11 H 3.452656 3.805348 4.230955 3.476174 2.091967 12 H 1.073555 2.090407 2.742321 3.368751 3.319801 13 H 3.334706 2.137361 1.082564 2.198915 3.306250 14 H 2.707844 2.131339 1.083098 2.188237 3.289881 15 H 3.744784 3.289698 2.188238 1.083098 2.131333 16 H 4.231059 3.306407 2.198909 1.082564 2.137366 6 7 8 9 10 6 C 0.000000 7 H 3.452507 0.000000 8 H 3.747020 2.413181 0.000000 9 H 2.067815 4.227096 3.304857 0.000000 10 H 1.073553 3.472379 4.141269 3.037274 0.000000 11 H 1.073421 3.644156 4.226743 2.413178 1.821714 12 H 2.870633 1.821716 3.037272 4.141643 2.398479 13 H 4.230986 4.218445 2.404330 3.655713 4.406144 14 H 3.745154 3.761102 3.015771 4.071906 3.488176 15 H 2.707809 4.732602 4.071806 3.015784 2.594862 16 H 3.334701 5.114595 3.656007 2.404354 3.729530 11 12 13 14 15 11 H 0.000000 12 H 3.472857 0.000000 13 H 5.114460 3.729542 0.000000 14 H 4.732988 2.594914 1.744405 0.000000 15 H 3.761072 3.487698 2.870746 2.264878 0.000000 16 H 4.218441 4.406076 2.294942 2.870582 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): 4.5855975 3.3445075 2.2225688 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 226.1537621871 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) = -231.670724423 A.U. after 10 cycles Convg = 0.5438D-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 0.010005482 -0.001147524 -0.000271119 2 6 0.001875811 0.000165171 0.000464806 3 6 -0.000388533 0.001182320 -0.000063571 4 6 0.000387795 0.001184154 -0.000066089 5 6 -0.001875499 0.000164142 0.000467536 6 6 -0.010005257 -0.001148896 -0.000270258 7 1 0.001269767 -0.000332008 -0.000082013 8 1 0.000061646 -0.000070601 0.000061902 9 1 -0.000061444 -0.000070806 0.000062152 10 1 -0.000961836 0.000001554 -0.000039816 11 1 -0.001269619 -0.000331984 -0.000082122 12 1 0.000961837 0.000001825 -0.000039851 13 1 -0.000035069 0.000060251 -0.000065001 14 1 -0.000026506 0.000140652 -0.000005134 15 1 0.000026718 0.000141611 -0.000005468 16 1 0.000034707 0.000060143 -0.000065955 ------------------------------------------------------------------- Cartesian Forces: Max 0.010005482 RMS 0.002136145 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 5.22856 # 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 1.504111 1.182981 -0.193507 2 6 0 1.391319 0.029215 0.426048 3 6 0 0.797211 -1.207782 -0.201957 4 6 0 -0.797162 -1.207743 -0.202159 5 6 0 -1.391383 0.029121 0.426002 6 6 0 -1.504099 1.183005 -0.193351 7 1 0 1.862208 2.063648 0.304880 8 1 0 1.653343 -0.040404 1.466970 9 1 0 -1.653579 -0.040707 1.466867 10 1 0 -1.230157 1.302050 -1.224754 11 1 0 -1.862297 2.063568 0.305148 12 1 0 1.230325 1.301822 -1.224977 13 1 0 1.146352 -2.090440 0.318781 14 1 0 1.131806 -1.287044 -1.229043 15 1 0 -1.131501 -1.286722 -1.229350 16 1 0 -1.146470 -2.090523 0.318260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314438 0.000000 3 C 2.493096 1.509145 0.000000 4 C 3.318357 2.591169 1.594373 0.000000 5 C 3.177904 2.782702 2.591179 1.509145 0.000000 6 C 3.008211 3.177788 3.318428 2.493093 1.314439 7 H 1.073404 2.091730 3.477550 4.246332 3.839248 8 H 2.067879 1.075649 2.209310 3.186478 3.218509 9 H 3.771639 3.218633 3.186441 2.209315 1.075650 10 H 2.924700 3.349238 3.384611 2.744494 2.090774 11 H 3.515223 3.839170 4.246394 3.477549 2.091731 12 H 1.073784 2.090772 2.744497 3.384490 3.349455 13 H 3.332524 2.136458 1.082660 2.197221 3.308192 14 H 2.704066 2.130543 1.083116 2.186708 3.292104 15 H 3.757507 3.291908 2.186709 1.083116 2.130533 16 H 4.243032 3.308366 2.197215 1.082660 2.136465 6 7 8 9 10 6 C 0.000000 7 H 3.515080 0.000000 8 H 3.771317 2.412698 0.000000 9 H 2.067883 4.259023 3.306921 0.000000 10 H 1.073782 3.533063 4.166789 3.037615 0.000000 11 H 1.073404 3.724505 4.258667 2.412701 1.822117 12 H 2.924969 1.822119 3.037613 4.167170 2.460482 13 H 4.242949 4.215339 2.403752 3.655013 4.420326 14 H 3.757898 3.756800 3.015726 4.071812 3.504611 15 H 2.704011 4.747750 4.071708 3.015742 2.590655 16 H 3.332511 5.129275 3.655335 2.403789 3.727928 11 12 13 14 15 11 H 0.000000 12 H 3.533532 0.000000 13 H 5.129126 3.727958 0.000000 14 H 4.748157 2.590743 1.743965 0.000000 15 H 3.756752 3.504111 2.869022 2.263307 0.000000 16 H 4.215335 4.420264 2.292822 2.868843 1.743966 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6027557 3.2855048 2.2015134 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 225.6857196667 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= 390499 trying DSYEV. SCF Done: E(RHF) = -231.672036107 A.U. after 10 cycles Convg = 0.4310D-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 0.008774249 -0.001158828 -0.000231627 2 6 0.001656003 0.000203305 0.000446565 3 6 -0.000263124 0.001123566 -0.000096069 4 6 0.000262594 0.001125232 -0.000098850 5 6 -0.001655726 0.000202247 0.000448599 6 6 -0.008774187 -0.001159666 -0.000230322 7 1 0.001063996 -0.000285057 -0.000059743 8 1 0.000000929 -0.000038979 0.000068789 9 1 -0.000000733 -0.000039213 0.000068981 10 1 -0.000905881 -0.000038741 -0.000047217 11 1 -0.001063876 -0.000285044 -0.000059696 12 1 0.000905837 -0.000038619 -0.000047295 13 1 -0.000027173 0.000054320 -0.000070057 14 1 -0.000023870 0.000140185 -0.000010366 15 1 0.000024119 0.000141058 -0.000010709 16 1 0.000026842 0.000054235 -0.000070983 ------------------------------------------------------------------- Cartesian Forces: Max 0.008774249 RMS 0.001879570 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 5.51916 # 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 1.530714 1.179561 -0.194481 2 6 0 1.396100 0.029439 0.427725 3 6 0 0.796477 -1.204272 -0.202316 4 6 0 -0.796429 -1.204228 -0.202528 5 6 0 -1.396163 0.029342 0.427684 6 6 0 -1.530702 1.179583 -0.194320 7 1 0 1.900452 2.055510 0.303686 8 1 0 1.652194 -0.041566 1.470073 9 1 0 -1.652423 -0.041879 1.469977 10 1 0 -1.263345 1.300321 -1.227470 11 1 0 -1.900537 2.055428 0.303957 12 1 0 1.263511 1.300095 -1.227696 13 1 0 1.145420 -2.088525 0.316038 14 1 0 1.131030 -1.281682 -1.229574 15 1 0 -1.130716 -1.281327 -1.229895 16 1 0 -1.145550 -2.088613 0.315482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314550 0.000000 3 C 2.494359 1.509484 0.000000 4 C 3.331382 2.593518 1.592906 0.000000 5 C 3.205729 2.792263 2.593525 1.509484 0.000000 6 C 3.061415 3.205611 3.331455 2.494349 1.314551 7 H 1.073388 2.091583 3.478646 4.260905 3.871486 8 H 2.068006 1.075693 2.209304 3.185142 3.222434 9 H 3.794034 3.222556 3.185096 2.209310 1.075694 10 H 2.981344 3.380452 3.400999 2.746140 2.091068 11 H 3.576180 3.871403 4.260968 3.478640 2.091585 12 H 1.073993 2.091068 2.746157 3.400875 3.380675 13 H 3.330086 2.135670 1.082754 2.195830 3.310207 14 H 2.699793 2.129774 1.083133 2.185389 3.294236 15 H 3.769783 3.294026 2.185390 1.083132 2.129761 16 H 4.254811 3.310397 2.195824 1.082755 2.135680 6 7 8 9 10 6 C 0.000000 7 H 3.576041 0.000000 8 H 3.793710 2.412430 0.000000 9 H 2.068011 4.287447 3.304617 0.000000 10 H 1.073991 3.595046 4.192585 3.037944 0.000000 11 H 1.073388 3.800989 4.287086 2.412439 1.822490 12 H 2.981613 1.822492 3.037941 4.192971 2.526856 13 H 4.254718 4.212274 2.403884 3.653527 4.434957 14 H 3.770198 3.752298 3.016222 4.070909 3.521332 15 H 2.699720 4.761757 4.070801 3.016243 2.585054 16 H 3.330067 5.143153 3.653882 2.403934 3.725514 11 12 13 14 15 11 H 0.000000 12 H 3.595510 0.000000 13 H 5.142990 3.725561 0.000000 14 H 4.762187 2.585174 1.743594 0.000000 15 H 3.752235 3.520804 2.867451 2.261746 0.000000 16 H 4.212270 4.434897 2.290970 2.867256 1.743595 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6213127 3.2278500 2.1810577 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 225.2327016746 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) = -231.673190341 A.U. after 9 cycles Convg = 0.8934D-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 0.007700239 -0.001159598 -0.000194310 2 6 0.001375783 0.000249341 0.000427584 3 6 -0.000183360 0.001048051 -0.000130038 4 6 0.000183056 0.001049667 -0.000133083 5 6 -0.001375549 0.000248277 0.000429110 6 6 -0.007700338 -0.001159986 -0.000192606 7 1 0.000892553 -0.000243824 -0.000039693 8 1 -0.000059397 -0.000009057 0.000070226 9 1 0.000059572 -0.000009321 0.000070368 10 1 -0.000854111 -0.000071942 -0.000047208 11 1 -0.000892473 -0.000243828 -0.000039531 12 1 0.000854042 -0.000071943 -0.000047329 13 1 -0.000020709 0.000049587 -0.000072215 14 1 -0.000020400 0.000137112 -0.000013888 15 1 0.000020693 0.000137940 -0.000014246 16 1 0.000020398 0.000049525 -0.000073141 ------------------------------------------------------------------- Cartesian Forces: Max 0.007700338 RMS 0.001653236 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 5.80975 # 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 1.557230 1.175767 -0.195434 2 6 0 1.400430 0.029844 0.429564 3 6 0 0.795883 -1.200587 -0.202845 4 6 0 -0.795836 -1.200537 -0.203068 5 6 0 -1.400492 0.029742 0.429528 6 6 0 -1.557219 1.175788 -0.195265 7 1 0 1.936765 2.047431 0.302847 8 1 0 1.648350 -0.041779 1.473895 9 1 0 -1.648572 -0.042105 1.473806 10 1 0 -1.298825 1.297224 -1.230808 11 1 0 -1.936847 2.047348 0.303128 12 1 0 1.298988 1.296995 -1.231040 13 1 0 1.144631 -2.086554 0.312901 14 1 0 1.130313 -1.275785 -1.230320 15 1 0 -1.129984 -1.275395 -1.230660 16 1 0 -1.144775 -2.086646 0.312306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314666 0.000000 3 C 2.495348 1.509761 0.000000 4 C 3.344218 2.595697 1.591719 0.000000 5 C 3.232966 2.800922 2.595702 1.509759 0.000000 6 C 3.114448 3.232845 3.344294 2.495333 1.314668 7 H 1.073373 2.091500 3.479505 4.274617 3.901846 8 H 2.068182 1.075742 2.209297 3.182604 3.223547 9 H 3.814018 3.223667 3.182546 2.209305 1.075742 10 H 3.040362 3.413073 3.418124 2.747373 2.091306 11 H 3.635490 3.901759 4.274681 3.479496 2.091503 12 H 1.074182 2.091308 2.747402 3.417993 3.413299 13 H 3.327369 2.134990 1.082847 2.194690 3.312094 14 H 2.695061 2.129048 1.083146 2.184252 3.296130 15 H 3.781667 3.295904 2.184254 1.083145 2.129032 16 H 4.266377 3.312303 2.194684 1.082848 2.135002 6 7 8 9 10 6 C 0.000000 7 H 3.635353 0.000000 8 H 3.813690 2.412330 0.000000 9 H 2.068189 4.311838 3.296922 0.000000 10 H 1.074180 3.658408 4.218316 3.038266 0.000000 11 H 1.073373 3.873611 4.311470 2.412344 1.822832 12 H 3.040631 1.822834 3.038263 4.218707 2.597814 13 H 4.266275 4.209206 2.404734 3.650953 4.450110 14 H 3.782112 3.747630 3.017269 4.068964 3.538515 15 H 2.694971 4.774700 4.068853 3.017295 2.578153 16 H 3.327344 5.156217 3.651345 2.404796 3.722299 11 12 13 14 15 11 H 0.000000 12 H 3.658870 0.000000 13 H 5.156040 3.722363 0.000000 14 H 4.775159 2.578303 1.743297 0.000000 15 H 3.747552 3.537951 2.866084 2.260297 0.000000 16 H 4.209200 4.450048 2.289407 2.865871 1.743299 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6411275 3.1720402 2.1613980 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 224.8003327801 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) = -231.674208765 A.U. after 9 cycles Convg = 0.8933D-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= 2.91D-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 0.006770229 -0.001154534 -0.000158417 2 6 0.001073975 0.000301138 0.000406719 3 6 -0.000131854 0.000963329 -0.000163174 4 6 0.000131778 0.000964984 -0.000166502 5 6 -0.001073795 0.000300068 0.000407884 6 6 -0.006770476 -0.001154550 -0.000156343 7 1 0.000749644 -0.000207517 -0.000021842 8 1 -0.000117168 0.000019511 0.000064972 9 1 0.000117310 0.000019214 0.000065077 10 1 -0.000808068 -0.000100071 -0.000039318 11 1 -0.000749607 -0.000207545 -0.000021591 12 1 0.000807993 -0.000100173 -0.000039477 13 1 -0.000015192 0.000045626 -0.000072176 14 1 -0.000016382 0.000132057 -0.000016155 15 1 0.000016725 0.000132874 -0.000016530 16 1 0.000014889 0.000045586 -0.000073126 ------------------------------------------------------------------- Cartesian Forces: Max 0.006770476 RMS 0.001456208 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 = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 6.10033 # 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 1.583608 1.171598 -0.196341 2 6 0 1.404054 0.030477 0.431554 3 6 0 0.795386 -1.196785 -0.203570 4 6 0 -0.795338 -1.196727 -0.203807 5 6 0 -1.404116 0.030371 0.431522 6 6 0 -1.583598 1.171620 -0.196163 7 1 0 1.971098 2.039454 0.302432 8 1 0 1.641369 -0.040879 1.478422 9 1 0 -1.641586 -0.041222 1.478339 10 1 0 -1.336673 1.292700 -1.234718 11 1 0 -1.971179 2.039368 0.302728 12 1 0 1.336834 1.292463 -1.234958 13 1 0 1.144002 -2.084513 0.309425 14 1 0 1.129702 -1.269422 -1.231276 15 1 0 -1.129356 -1.268991 -1.231637 16 1 0 -1.144162 -2.084609 0.308783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314781 0.000000 3 C 2.496113 1.509977 0.000000 4 C 3.356844 2.597507 1.590725 0.000000 5 C 3.259310 2.808170 2.597511 1.509975 0.000000 6 C 3.167206 3.259187 3.356927 2.496093 1.314782 7 H 1.073358 2.091459 3.480169 4.287461 3.930031 8 H 2.068397 1.075798 2.209276 3.178588 3.221188 9 H 3.831104 3.221307 3.178518 2.209286 1.075798 10 H 3.101764 3.446920 3.436056 2.748285 2.091502 11 H 3.693049 3.929941 4.287529 3.480157 2.091463 12 H 1.074352 2.091505 2.748323 3.435913 3.447149 13 H 3.324351 2.134415 1.082940 2.193767 3.313691 14 H 2.689925 2.128382 1.083155 2.183291 3.297665 15 H 3.793216 3.297422 2.183293 1.083155 2.128364 16 H 4.277705 3.313920 2.193760 1.082940 2.134428 6 7 8 9 10 6 C 0.000000 7 H 3.692912 0.000000 8 H 3.830770 2.412356 0.000000 9 H 2.068406 4.331680 3.282955 0.000000 10 H 1.074350 3.723147 4.243618 3.038585 0.000000 11 H 1.073358 3.942277 4.331303 2.412374 1.823143 12 H 3.102035 1.823145 3.038581 4.244017 2.673507 13 H 4.277596 4.206096 2.406318 3.647040 4.465837 14 H 3.793698 3.742842 3.018871 4.065775 3.556331 15 H 2.689818 4.786647 4.065660 3.018901 2.570068 16 H 3.324320 5.168441 3.647474 2.406393 3.718289 11 12 13 14 15 11 H 0.000000 12 H 3.723613 0.000000 13 H 5.168249 3.718370 0.000000 14 H 4.787141 2.570247 1.743083 0.000000 15 H 3.742750 3.555721 2.864979 2.259058 0.000000 16 H 4.206089 4.465768 2.288163 2.864746 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): 4.6620722 3.1184881 2.1426979 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 224.3933794788 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) = -231.675111753 A.U. after 10 cycles Convg = 0.5160D-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 0.005971315 -0.001146845 -0.000123834 2 6 0.000778973 0.000355756 0.000383651 3 6 -0.000098813 0.000876336 -0.000193248 4 6 0.000098952 0.000878092 -0.000196888 5 6 -0.000778860 0.000354662 0.000384563 6 6 -0.005971687 -0.001146557 -0.000121400 7 1 0.000631124 -0.000175834 -0.000006682 8 1 -0.000169919 0.000046558 0.000051732 9 1 0.000170020 0.000046223 0.000051815 10 1 -0.000767602 -0.000124464 -0.000022949 11 1 -0.000631131 -0.000175889 -0.000006361 12 1 0.000767534 -0.000124652 -0.000023139 13 1 -0.000010511 0.000042252 -0.000070498 14 1 -0.000012137 0.000125648 -0.000017434 15 1 0.000012534 0.000126483 -0.000017831 16 1 0.000010208 0.000042232 -0.000071497 ------------------------------------------------------------------- Cartesian Forces: Max 0.005971687 RMS 0.001287408 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 = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 6.39089 # 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 1.609776 1.167060 -0.197171 2 6 0 1.406779 0.031382 0.433668 3 6 0 0.794954 -1.192919 -0.204507 4 6 0 -0.794905 -1.192853 -0.204763 5 6 0 -1.406840 0.031271 0.433639 6 6 0 -1.609768 1.167084 -0.196981 7 1 0 2.003406 2.031622 0.302488 8 1 0 1.630971 -0.038729 1.483572 9 1 0 -1.631185 -0.039091 1.483495 10 1 0 -1.376864 1.286705 -1.239095 11 1 0 -2.003489 2.031533 0.302804 12 1 0 1.377022 1.286455 -1.239346 13 1 0 1.143542 -2.082390 0.305677 14 1 0 1.129243 -1.262681 -1.232428 15 1 0 -1.128874 -1.262204 -1.232814 16 1 0 -1.143720 -2.082489 0.304980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314888 0.000000 3 C 2.496695 1.510135 0.000000 4 C 3.369234 2.598799 1.589860 0.000000 5 C 3.284496 2.813619 2.598802 1.510132 0.000000 6 C 3.219545 3.284371 3.369327 2.496671 1.314889 7 H 1.073346 2.091443 3.480670 4.299429 3.955804 8 H 2.068641 1.075861 2.209228 3.172909 3.214896 9 H 3.844902 3.215016 3.172825 2.209240 1.075862 10 H 3.165429 3.481758 3.454808 2.748950 2.091663 11 H 3.748730 3.955712 4.299504 3.480655 2.091449 12 H 1.074503 2.091666 2.748997 3.454648 3.481990 13 H 3.321017 2.133941 1.083033 2.193035 3.314873 14 H 2.684457 2.127792 1.083160 2.182502 3.298758 15 H 3.804482 3.298494 2.182506 1.083160 2.127771 16 H 4.288761 3.315125 2.193028 1.083034 2.133955 6 7 8 9 10 6 C 0.000000 7 H 3.748590 0.000000 8 H 3.844560 2.412472 0.000000 9 H 2.068651 4.346595 3.262156 0.000000 10 H 1.074502 3.789143 4.268110 3.038899 0.000000 11 H 1.073346 4.006895 4.346205 2.412494 1.823425 12 H 3.165705 1.823426 3.038895 4.268517 2.753886 13 H 4.288644 4.202912 2.408646 3.641625 4.482138 14 H 3.805009 3.737990 3.021001 4.061203 3.574910 15 H 2.684334 4.797669 4.061083 3.021036 2.560952 16 H 3.320977 5.179800 3.642108 2.408733 3.713488 11 12 13 14 15 11 H 0.000000 12 H 3.789620 0.000000 13 H 5.179592 3.713586 0.000000 14 H 4.798207 2.561159 1.742955 0.000000 15 H 3.737884 3.574244 2.864181 2.258116 0.000000 16 H 4.202902 4.482060 2.287262 2.863925 1.742957 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6840505 3.0675095 2.1250775 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 224.0156843962 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) = -231.675918170 A.U. after 10 cycles Convg = 0.4948D-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= 5.68D-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 9.30D-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 0.005290828 -0.001137859 -0.000090613 2 6 0.000511126 0.000409928 0.000358099 3 6 -0.000078031 0.000792434 -0.000218242 4 6 0.000078362 0.000794330 -0.000222238 5 6 -0.000511097 0.000408776 0.000358833 6 6 -0.005291292 -0.001137322 -0.000087812 7 1 0.000533655 -0.000148795 0.000005236 8 1 -0.000215314 0.000071566 0.000030042 9 1 0.000215369 0.000071187 0.000030122 10 1 -0.000731624 -0.000145726 0.000001785 11 1 -0.000533701 -0.000148880 0.000005619 12 1 0.000731577 -0.000145988 0.000001577 13 1 -0.000006683 0.000039369 -0.000067569 14 1 -0.000007975 0.000118370 -0.000017891 15 1 0.000008432 0.000119243 -0.000018315 16 1 0.000006370 0.000039368 -0.000068636 ------------------------------------------------------------------- Cartesian Forces: Max 0.005291292 RMS 0.001145196 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 = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 6.68144 # 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 1.635655 1.162169 -0.197886 2 6 0 1.408493 0.032589 0.435856 3 6 0 0.794562 -1.189037 -0.205659 4 6 0 -0.794511 -1.188960 -0.205936 5 6 0 -1.408555 0.032472 0.435831 6 6 0 -1.635649 1.162196 -0.197680 7 1 0 2.033695 2.023972 0.303027 8 1 0 1.617106 -0.035241 1.489187 9 1 0 -1.617319 -0.035629 1.489115 10 1 0 -1.419240 1.279232 -1.243773 11 1 0 -2.033782 2.023877 0.303368 12 1 0 1.419397 1.278963 -1.244038 13 1 0 1.143253 -2.080171 0.301745 14 1 0 1.128965 -1.255675 -1.233751 15 1 0 -1.128567 -1.255143 -1.234169 16 1 0 -1.143452 -2.080274 0.300983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314984 0.000000 3 C 2.497132 1.510239 0.000000 4 C 3.381358 2.599482 1.589073 0.000000 5 C 3.308327 2.817048 2.599484 1.510236 0.000000 6 C 3.271304 3.308200 3.381463 2.497103 1.314985 7 H 1.073337 2.091441 3.481040 4.310536 3.979044 8 H 2.068901 1.075930 2.209146 3.165502 3.204492 9 H 3.855195 3.204613 3.165403 2.209159 1.075931 10 H 3.231094 3.517293 3.474327 2.749430 2.091792 11 H 3.802442 3.978950 4.310622 3.481022 2.091447 12 H 1.074636 2.091796 2.749486 3.474146 3.517529 13 H 3.317357 2.133563 1.083127 2.192470 3.315563 14 H 2.678753 2.127287 1.083162 2.181883 3.299368 15 H 3.815522 3.299078 2.181887 1.083161 2.127263 16 H 4.299505 3.315842 2.192462 1.083128 2.133579 6 7 8 9 10 6 C 0.000000 7 H 3.802296 0.000000 8 H 3.854841 2.412650 0.000000 9 H 2.068913 4.356451 3.234425 0.000000 10 H 1.074634 3.856162 4.291422 3.039205 0.000000 11 H 1.073337 4.067477 4.356044 2.412675 1.823678 12 H 3.231379 1.823680 3.039201 4.291843 2.838637 13 H 4.299380 4.199628 2.411699 3.634660 4.498954 14 H 3.816102 3.733136 3.023596 4.055192 3.594329 15 H 2.678614 4.807855 4.055065 3.023635 2.551008 16 H 3.317309 5.190289 3.635199 2.411801 3.707912 11 12 13 14 15 11 H 0.000000 12 H 3.856658 0.000000 13 H 5.190064 3.708029 0.000000 14 H 4.808447 2.551244 1.742913 0.000000 15 H 3.733016 3.593593 2.863716 2.257532 0.000000 16 H 4.199613 4.498862 2.286705 2.863433 1.742916 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7070110 3.0192867 2.1085907 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 223.6696750809 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) = -231.676644824 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 0.004715669 -0.001127449 -0.000058736 2 6 0.000283670 0.000460533 0.000329500 3 6 -0.000065368 0.000715161 -0.000236580 4 6 0.000065868 0.000717223 -0.000240982 5 6 -0.000283745 0.000459274 0.000330106 6 6 -0.004716190 -0.001126704 -0.000055545 7 1 0.000454446 -0.000126465 0.000013640 8 1 -0.000251208 0.000093758 0.000000835 9 1 0.000251209 0.000093325 0.000000935 10 1 -0.000698383 -0.000163798 0.000033556 11 1 -0.000454527 -0.000126580 0.000014085 12 1 0.000698368 -0.000164130 0.000033348 13 1 -0.000003713 0.000036928 -0.000063614 14 1 -0.000004114 0.000110526 -0.000017662 15 1 0.000004635 0.000111455 -0.000018119 16 1 0.000003383 0.000036944 -0.000064769 ------------------------------------------------------------------- Cartesian Forces: Max 0.004716190 RMS 0.001027073 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 = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 6.97199 # 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 1.661182 1.156949 -0.198447 2 6 0 1.409184 0.034114 0.438058 3 6 0 0.794190 -1.185175 -0.207009 4 6 0 -0.794135 -1.185086 -0.207311 5 6 0 -1.409246 0.033990 0.438035 6 6 0 -1.661179 1.156981 -0.198222 7 1 0 2.062070 2.016515 0.304023 8 1 0 1.599983 -0.030400 1.495041 9 1 0 -1.600198 -0.030820 1.494973 10 1 0 -1.463516 1.270332 -1.248536 11 1 0 -2.062164 2.016414 0.304397 12 1 0 1.463674 1.270038 -1.248820 13 1 0 1.143121 -2.077843 0.297732 14 1 0 1.128884 -1.248529 -1.235211 15 1 0 -1.128451 -1.247933 -1.235668 16 1 0 -1.143345 -2.077950 0.296892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315066 0.000000 3 C 2.497457 1.510296 0.000000 4 C 3.393197 2.599532 1.588325 0.000000 5 C 3.330717 2.818430 2.599534 1.510292 0.000000 6 C 3.322361 3.330587 3.393318 2.497424 1.315067 7 H 1.073332 2.091444 3.481306 4.320836 3.999800 8 H 2.069165 1.076002 2.209022 3.156438 3.190120 9 H 3.862003 3.190246 3.156323 2.209036 1.076002 10 H 3.298375 3.553201 3.494500 2.749781 2.091891 11 H 3.854197 3.999704 4.320934 3.481286 2.091451 12 H 1.074747 2.091896 2.749845 3.494292 3.553444 13 H 3.313376 2.133271 1.083223 2.192041 3.315735 14 H 2.672928 2.126869 1.083159 2.181423 3.299502 15 H 3.826400 3.299181 2.181427 1.083159 2.126842 16 H 4.309908 3.316044 2.192032 1.083224 2.133288 6 7 8 9 10 6 C 0.000000 7 H 3.854041 0.000000 8 H 3.861630 2.412864 0.000000 9 H 2.069178 4.361439 3.200181 0.000000 10 H 1.074746 3.923899 4.313252 3.039493 0.000000 11 H 1.073332 4.124233 4.361009 2.412892 1.823903 12 H 3.298673 1.823904 3.039488 4.313692 2.927190 13 H 4.309774 4.196221 2.415428 3.626222 4.516168 14 H 3.827046 3.728350 3.026557 4.047791 3.614606 15 H 2.672771 4.817332 4.047654 3.026600 2.540491 16 H 3.313317 5.199941 3.626826 2.415545 3.701601 11 12 13 14 15 11 H 0.000000 12 H 3.924423 0.000000 13 H 5.199696 3.701740 0.000000 14 H 4.817991 2.540757 1.742951 0.000000 15 H 3.728215 3.613788 2.863582 2.257335 0.000000 16 H 4.196202 4.516060 2.286466 2.863268 1.742954 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7309567 2.9738280 2.0932045 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 223.3558152947 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= 390499 trying DSYEV. SCF Done: E(RHF) = -231.677305870 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 4.59D-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 0.004231800 -0.001114640 -0.000027986 2 6 0.000103704 0.000504839 0.000297010 3 6 -0.000057850 0.000646371 -0.000247331 4 6 0.000058499 0.000648615 -0.000252200 5 6 -0.000103906 0.000503414 0.000297520 6 6 -0.004232339 -0.001113711 -0.000024367 7 1 0.000390914 -0.000108718 0.000018752 8 1 -0.000276002 0.000112330 -0.000033329 9 1 0.000275942 0.000111834 -0.000033179 10 1 -0.000665898 -0.000178252 0.000069594 11 1 -0.000391027 -0.000108865 0.000019263 12 1 0.000665927 -0.000178656 0.000069408 13 1 -0.000001580 0.000034913 -0.000058804 14 1 -0.000000726 0.000102293 -0.000016893 15 1 0.000001318 0.000103292 -0.000017391 16 1 0.000001225 0.000034942 -0.000060066 ------------------------------------------------------------------- Cartesian Forces: Max 0.004232339 RMS 0.000929637 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 = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 7.26255 # 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 1.686331 1.151429 -0.198819 2 6 0 1.408933 0.035956 0.440199 3 6 0 0.793825 -1.181354 -0.208525 4 6 0 -0.793765 -1.181251 -0.208860 5 6 0 -1.408998 0.035822 0.440180 6 6 0 -1.686332 1.151467 -0.198571 7 1 0 2.088747 2.009237 0.305426 8 1 0 1.580044 -0.024265 1.500870 9 1 0 -1.580267 -0.024724 1.500806 10 1 0 -1.509321 1.260110 -1.253148 11 1 0 -2.088852 2.009127 0.305841 12 1 0 1.509483 1.259784 -1.253454 13 1 0 1.143119 -2.075390 0.293745 14 1 0 1.129000 -1.241375 -1.236766 15 1 0 -1.128522 -1.240703 -1.237269 16 1 0 -1.143373 -2.075503 0.292811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315133 0.000000 3 C 2.497707 1.510313 0.000000 4 C 3.404758 2.598990 1.587590 0.000000 5 C 3.351710 2.817931 2.598993 1.510308 0.000000 6 C 3.372663 3.351576 3.404898 2.497669 1.315135 7 H 1.073329 2.091446 3.481499 4.330424 4.018300 8 H 2.069419 1.076070 2.208852 3.145911 3.172230 9 H 3.865582 3.172363 3.145778 2.208868 1.076070 10 H 3.366840 3.589176 3.515177 2.750055 2.091962 11 H 3.904143 4.018203 4.330539 3.481476 2.091454 12 H 1.074835 2.091968 2.750127 3.514937 3.589430 13 H 3.309088 2.133047 1.083320 2.191716 3.315413 14 H 2.667107 2.126534 1.083154 2.181108 3.299214 15 H 3.837196 3.298854 2.181113 1.083154 2.126504 16 H 4.319956 3.315758 2.191706 1.083322 2.133066 6 7 8 9 10 6 C 0.000000 7 H 3.903972 0.000000 8 H 3.865185 2.413088 0.000000 9 H 2.069434 4.362062 3.160310 0.000000 10 H 1.074834 3.992046 4.333406 3.039752 0.000000 11 H 1.073329 4.177598 4.361602 2.413120 1.824097 12 H 3.367157 1.824098 3.039747 4.333874 3.018804 13 H 4.319812 4.192675 2.419745 3.616498 4.533639 14 H 3.837920 3.723700 3.029760 4.039142 3.635716 15 H 2.666931 4.826265 4.038991 3.029808 2.529689 16 H 3.309017 5.208825 3.617178 2.419881 3.694621 11 12 13 14 15 11 H 0.000000 12 H 3.992610 0.000000 13 H 5.208557 3.694785 0.000000 14 H 4.827004 2.529988 1.743057 0.000000 15 H 3.723549 3.634800 2.863750 2.257522 0.000000 16 H 4.192649 4.533511 2.286492 2.863399 1.743060 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7559477 2.9309576 2.0787965 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 223.0723820297 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) = -231.677912430 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 0.003824343 -0.001098437 0.000001838 2 6 -0.000026966 0.000540911 0.000259966 3 6 -0.000053312 0.000586626 -0.000250366 4 6 0.000054097 0.000589066 -0.000255769 5 6 0.000026607 0.000539250 0.000260404 6 6 -0.003824864 -0.001097332 0.000005938 7 1 0.000340612 -0.000095103 0.000021232 8 1 -0.000288902 0.000126672 -0.000068902 9 1 0.000288772 0.000126099 -0.000068673 10 1 -0.000632370 -0.000188637 0.000106357 11 1 -0.000340753 -0.000095281 0.000021819 12 1 0.000632456 -0.000189117 0.000106219 13 1 -0.000000216 0.000033292 -0.000053318 14 1 0.000002068 0.000093790 -0.000015745 15 1 -0.000001399 0.000094872 -0.000016296 16 1 -0.000000172 0.000033331 -0.000054704 ------------------------------------------------------------------- Cartesian Forces: Max 0.003824864 RMS 0.000848906 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 7.55312 # 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 1.711124 1.145639 -0.198976 2 6 0 1.407899 0.038098 0.442211 3 6 0 0.793459 -1.177579 -0.210169 4 6 0 -0.793393 -1.177459 -0.210541 5 6 0 -1.407967 0.037953 0.442194 6 6 0 -1.711127 1.145684 -0.198699 7 1 0 2.114039 2.002091 0.307169 8 1 0 1.557891 -0.016951 1.506415 9 1 0 -1.558127 -0.017459 1.506356 10 1 0 -1.556254 1.248715 -1.257381 11 1 0 -2.114158 2.001970 0.307635 12 1 0 1.556426 1.248348 -1.257716 13 1 0 1.143213 -2.072797 0.289886 14 1 0 1.129295 -1.234328 -1.238372 15 1 0 -1.128764 -1.233567 -1.238930 16 1 0 -1.143502 -2.072916 0.288841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315186 0.000000 3 C 2.497915 1.510300 0.000000 4 C 3.416068 2.597951 1.586852 0.000000 5 C 3.371468 2.815866 2.597955 1.510295 0.000000 6 C 3.422252 3.371326 3.416231 2.497873 1.315187 7 H 1.073328 2.091444 3.481648 4.339438 4.034922 8 H 2.069652 1.076131 2.208636 3.134206 3.151490 9 H 3.866388 3.151635 3.134054 2.208654 1.076132 10 H 3.436074 3.624971 3.536200 2.750300 2.092006 11 H 3.952561 4.034822 4.339573 3.481622 2.091453 12 H 1.074901 2.092013 2.750381 3.535924 3.625241 13 H 3.304518 2.132871 1.083419 2.191461 3.314662 14 H 2.661412 2.126275 1.083147 2.180917 3.298591 15 H 3.847998 3.298186 2.180923 1.083147 2.126240 16 H 4.329659 3.315049 2.191450 1.083421 2.132892 6 7 8 9 10 6 C 0.000000 7 H 3.952371 0.000000 8 H 3.865956 2.413302 0.000000 9 H 2.069667 4.359064 3.116018 0.000000 10 H 1.074899 4.060351 4.351825 3.039974 0.000000 11 H 1.073328 4.228198 4.358562 2.413338 1.824259 12 H 3.436417 1.824261 3.039968 4.352333 3.112680 13 H 4.329503 4.188975 2.424541 3.605753 4.551220 14 H 3.848815 3.719251 3.033077 4.029459 3.657601 15 H 2.661215 4.834840 4.029291 3.033128 2.518891 16 H 3.304433 5.217048 3.606521 2.424698 3.687058 11 12 13 14 15 11 H 0.000000 12 H 4.060968 0.000000 13 H 5.216753 3.687251 0.000000 14 H 4.835675 2.519225 1.743214 0.000000 15 H 3.719081 3.656569 2.864169 2.258059 0.000000 16 H 4.188940 4.551070 2.286715 2.863776 1.743218 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7820956 2.8903446 2.0651723 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 222.8157281405 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) = -231.678472598 A.U. after 10 cycles Convg = 0.2627D-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 0.003478308 -0.001078218 0.000030692 2 6 -0.000110560 0.000567713 0.000218371 3 6 -0.000050218 0.000535608 -0.000246269 4 6 0.000051133 0.000538261 -0.000252293 5 6 0.000110010 0.000565737 0.000218756 6 6 -0.003478774 -0.001076932 0.000035338 7 1 0.000301207 -0.000084918 0.000021943 8 1 -0.000290074 0.000136516 -0.000102333 9 1 0.000289864 0.000135848 -0.000101988 10 1 -0.000596506 -0.000194728 0.000140432 11 1 -0.000301375 -0.000085131 0.000022619 12 1 0.000596660 -0.000195295 0.000140373 13 1 0.000000487 0.000032011 -0.000047376 14 1 0.000004200 0.000085148 -0.000014370 15 1 -0.000003447 0.000086329 -0.000014988 16 1 -0.000000915 0.000032053 -0.000048908 ------------------------------------------------------------------- Cartesian Forces: Max 0.003478774 RMS 0.000780832 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 7.84371 # 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 1.735619 1.139605 -0.198901 2 6 0 1.406286 0.040516 0.444031 3 6 0 0.793089 -1.173839 -0.211895 4 6 0 -0.793015 -1.173698 -0.212313 5 6 0 -1.406359 0.040357 0.444017 6 6 0 -1.735625 1.139659 -0.198589 7 1 0 2.138319 1.995010 0.309183 8 1 0 1.534201 -0.008611 1.511454 9 1 0 -1.534460 -0.009181 1.511399 10 1 0 -1.603928 1.236313 -1.261045 11 1 0 -2.138455 1.994875 0.309710 12 1 0 1.604115 1.235895 -1.261416 13 1 0 1.143363 -2.070046 0.286238 14 1 0 1.129744 -1.227483 -1.239988 15 1 0 -1.129148 -1.226616 -1.240614 16 1 0 -1.143693 -2.070172 0.285060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315226 0.000000 3 C 2.498111 1.510268 0.000000 4 C 3.427177 2.596541 1.586104 0.000000 5 C 3.390238 2.812645 2.596548 1.510262 0.000000 6 C 3.471244 3.390085 3.427367 2.498064 1.315228 7 H 1.073329 2.091436 3.481777 4.348033 4.050134 8 H 2.069851 1.076182 2.208379 3.121656 3.128692 9 H 3.865003 3.128854 3.121482 2.208398 1.076182 10 H 3.505721 3.660411 3.557421 2.750559 2.092029 11 H 3.999827 4.050030 4.348191 3.481749 2.091446 12 H 1.074943 2.092037 2.750650 3.557104 3.660706 13 H 3.299695 2.132720 1.083520 2.191244 3.313574 14 H 2.655947 2.126080 1.083139 2.180829 3.297743 15 H 3.858893 3.297283 2.180835 1.083138 2.126040 16 H 4.339047 3.314011 2.191232 1.083522 2.132743 6 7 8 9 10 6 C 0.000000 7 H 3.999612 0.000000 8 H 3.864522 2.413485 0.000000 9 H 2.069869 4.353321 3.068661 0.000000 10 H 1.074942 4.128638 4.368575 3.040152 0.000000 11 H 1.073329 4.276773 4.352763 2.413526 1.824392 12 H 3.506099 1.824394 3.040147 4.369138 3.208044 13 H 4.338875 4.185110 2.429695 3.594290 4.568775 14 H 3.859821 3.715053 3.036390 4.019002 3.680177 15 H 2.655727 4.843251 4.018811 3.036445 2.508357 16 H 3.299593 5.224738 3.595162 2.429875 3.679009 11 12 13 14 15 11 H 0.000000 12 H 4.129324 0.000000 13 H 5.224410 3.679235 0.000000 14 H 4.844201 2.508728 1.743406 0.000000 15 H 3.714863 3.679011 2.864779 2.258893 0.000000 16 H 4.185065 4.568601 2.287056 2.864334 1.743410 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8095514 2.8515606 2.0520966 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 222.5808971173 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= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 390499 trying DSYEV. SCF Done: E(RHF) = -231.678991829 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 0.003179562 -0.001053748 0.000058175 2 6 -0.000152005 0.000584971 0.000173125 3 6 -0.000047541 0.000492482 -0.000236116 4 6 0.000048586 0.000495372 -0.000242868 5 6 0.000151223 0.000582582 0.000173480 6 6 -0.003179938 -0.001052261 0.000063449 7 1 0.000270497 -0.000077382 0.000021690 8 1 -0.000280587 0.000141951 -0.000130853 9 1 0.000280287 0.000141167 -0.000130350 10 1 -0.000557661 -0.000196608 0.000169212 11 1 -0.000270689 -0.000077634 0.000022470 12 1 0.000557895 -0.000197277 0.000169267 13 1 0.000000656 0.000030994 -0.000041241 14 1 0.000005655 0.000076530 -0.000012897 15 1 -0.000004805 0.000077829 -0.000013598 16 1 -0.000001134 0.000031032 -0.000042946 ------------------------------------------------------------------- Cartesian Forces: Max 0.003179938 RMS 0.000721794 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 8.13431 # 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 1.759900 1.133346 -0.198589 2 6 0 1.404318 0.043178 0.445612 3 6 0 0.792715 -1.170112 -0.213663 4 6 0 -0.792632 -1.169947 -0.214136 5 6 0 -1.404399 0.043001 0.445602 6 6 0 -1.759907 1.133411 -0.198233 7 1 0 2.161972 1.987913 0.311403 8 1 0 1.509661 0.000588 1.515816 9 1 0 -1.509951 -0.000059 1.515766 10 1 0 -1.651989 1.223072 -1.264002 11 1 0 -2.162128 1.987760 0.312004 12 1 0 1.652200 1.222589 -1.264416 13 1 0 1.143529 -2.067122 0.282862 14 1 0 1.130314 -1.220902 -1.241582 15 1 0 -1.129638 -1.219908 -1.242289 16 1 0 -1.143908 -2.067260 0.281522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315256 0.000000 3 C 2.498318 1.510224 0.000000 4 C 3.438142 2.594905 1.585347 0.000000 5 C 3.408317 2.808717 2.594915 1.510217 0.000000 6 C 3.519808 3.408147 3.438362 2.498266 1.315258 7 H 1.073330 2.091421 3.481908 4.356370 4.064443 8 H 2.070011 1.076219 2.208087 3.108607 3.104658 9 H 3.862065 3.104845 3.108411 2.208109 1.076219 10 H 3.575492 3.695394 3.578703 2.750864 2.092036 11 H 4.046361 4.064331 4.356556 3.481876 2.091432 12 H 1.074966 2.092045 2.750966 3.578341 3.695726 13 H 3.294649 2.132573 1.083622 2.191038 3.312257 14 H 2.650792 2.125935 1.083130 2.180817 3.296788 15 H 3.869955 3.296261 2.180824 1.083129 2.125890 16 H 4.348159 3.312753 2.191025 1.083624 2.132599 6 7 8 9 10 6 C 0.000000 7 H 4.046114 0.000000 8 H 3.861519 2.413625 0.000000 9 H 2.070030 4.345750 3.019612 0.000000 10 H 1.074964 4.196805 4.383821 3.040285 0.000000 11 H 1.073330 4.324100 4.345118 2.413669 1.824496 12 H 3.575916 1.824498 3.040279 4.384459 3.304189 13 H 4.347966 4.181071 2.435088 3.582424 4.586184 14 H 3.871013 3.711142 3.039603 4.008045 3.703339 15 H 2.650547 4.851677 4.007824 3.039661 2.498294 16 H 3.294528 5.232032 3.583421 2.435296 3.670569 11 12 13 14 15 11 H 0.000000 12 H 4.197582 0.000000 13 H 5.231663 3.670833 0.000000 14 H 4.852764 2.498706 1.743615 0.000000 15 H 3.710929 3.702014 2.865510 2.259953 0.000000 16 H 4.181015 4.585984 2.287438 2.865005 1.743619 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8384889 2.8141423 2.0393253 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 222.3623262340 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) = -231.679473537 A.U. after 10 cycles Convg = 0.2818D-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 0.002915648 -0.001024999 0.000083590 2 6 -0.000157873 0.000592907 0.000125915 3 6 -0.000044665 0.000456153 -0.000221229 4 6 0.000045848 0.000459318 -0.000228854 5 6 0.000156814 0.000589989 0.000126262 6 6 -0.002915902 -0.001023274 0.000089598 7 1 0.000246437 -0.000071776 0.000021069 8 1 -0.000262203 0.000143351 -0.000152761 9 1 0.000261803 0.000142423 -0.000152051 10 1 -0.000515823 -0.000194619 0.000191097 11 1 -0.000246653 -0.000072075 0.000021971 12 1 0.000516147 -0.000195411 0.000191309 13 1 0.000000422 0.000030148 -0.000035181 14 1 0.000006462 0.000068125 -0.000011417 15 1 -0.000005501 0.000069568 -0.000012224 16 1 -0.000000961 0.000030174 -0.000037094 ------------------------------------------------------------------- Cartesian Forces: Max 0.002915902 RMS 0.000668876 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 8.42493 # 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 1.784059 1.126876 -0.198043 2 6 0 1.402220 0.046053 0.446925 3 6 0 0.792340 -1.166367 -0.215435 4 6 0 -0.792246 -1.166174 -0.215975 5 6 0 -1.402313 0.045851 0.446918 6 6 0 -1.784066 1.126953 -0.197636 7 1 0 2.185367 1.980713 0.313770 8 1 0 1.484915 0.010478 1.519395 9 1 0 -1.485251 0.009734 1.519351 10 1 0 -1.700119 1.209147 -1.266166 11 1 0 -2.185549 1.980537 0.314464 12 1 0 1.700367 1.208583 -1.266633 13 1 0 1.143675 -2.064015 0.279793 14 1 0 1.130968 -1.214617 -1.243128 15 1 0 -1.130196 -1.213470 -1.243935 16 1 0 -1.144114 -2.064167 0.278256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315280 0.000000 3 C 2.498553 1.510177 0.000000 4 C 3.449021 2.593186 1.584586 0.000000 5 C 3.426011 2.804533 2.593200 1.510170 0.000000 6 C 3.568125 3.425817 3.449276 2.498495 1.315282 7 H 1.073331 2.091401 3.482053 4.364597 4.078341 8 H 2.070127 1.076242 2.207772 3.095397 3.080186 9 H 3.858217 3.080407 3.095176 2.207798 1.076241 10 H 3.645154 3.729876 3.599924 2.751234 2.092033 11 H 4.092577 4.078218 4.364816 3.482018 2.091414 12 H 1.074972 2.092044 2.751348 3.599510 3.730258 13 H 3.289408 2.132408 1.083725 2.190821 3.310819 14 H 2.646000 2.125828 1.083121 2.180858 3.295838 15 H 3.881235 3.295229 2.180866 1.083120 2.125776 16 H 4.357041 3.311388 2.190805 1.083727 2.132437 6 7 8 9 10 6 C 0.000000 7 H 4.092290 0.000000 8 H 3.857583 2.413709 0.000000 9 H 2.070148 4.337237 2.970167 0.000000 10 H 1.074969 4.264799 4.397795 3.040373 0.000000 11 H 1.073331 4.370916 4.336508 2.413760 1.824575 12 H 3.645640 1.824578 3.040366 4.398535 3.400486 13 H 4.356821 4.176853 2.440610 3.570461 4.603341 14 H 3.882451 3.707536 3.042642 3.996865 3.726958 15 H 2.645726 4.860268 3.996604 3.042703 2.488851 16 H 3.289264 5.239061 3.571606 2.440851 3.661825 11 12 13 14 15 11 H 0.000000 12 H 4.265691 0.000000 13 H 5.238639 3.662136 0.000000 14 H 4.861521 2.489311 1.743826 0.000000 15 H 3.707298 3.725445 2.866298 2.261164 0.000000 16 H 4.176784 4.603112 2.287789 2.865718 1.743830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8690884 2.7776447 2.0266304 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 222.1544496206 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) = -231.679919734 A.U. after 10 cycles Convg = 0.2872D-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 0.002676262 -0.000992015 0.000106125 2 6 -0.000135678 0.000592075 0.000078879 3 6 -0.000041279 0.000425404 -0.000202998 4 6 0.000042615 0.000428903 -0.000211696 5 6 0.000134291 0.000588480 0.000079249 6 6 -0.002676367 -0.000989997 0.000113005 7 1 0.000227171 -0.000067522 0.000020431 8 1 -0.000237117 0.000141268 -0.000167358 9 1 0.000236609 0.000140161 -0.000166383 10 1 -0.000471504 -0.000189272 0.000205401 11 1 -0.000227409 -0.000067881 0.000021478 12 1 0.000471926 -0.000190215 0.000205820 13 1 -0.000000089 0.000029376 -0.000029431 14 1 0.000006693 0.000060115 -0.000009989 15 1 -0.000005600 0.000061738 -0.000010932 16 1 -0.000000525 0.000029381 -0.000031600 ------------------------------------------------------------------- Cartesian Forces: Max 0.002676367 RMS 0.000619939 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 8.71554 # 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 1.808180 1.120200 -0.197279 2 6 0 1.400201 0.049106 0.447954 3 6 0 0.791970 -1.162569 -0.217178 4 6 0 -0.791862 -1.162343 -0.217802 5 6 0 -1.400310 0.048872 0.447953 6 6 0 -1.808185 1.120294 -0.196807 7 1 0 2.208828 1.973328 0.316235 8 1 0 1.460541 0.020902 1.522141 9 1 0 -1.460940 0.020032 1.522106 10 1 0 -1.748038 1.194678 -1.267503 11 1 0 -2.209041 1.973121 0.317043 12 1 0 1.748338 1.194012 -1.268035 13 1 0 1.143768 -2.060715 0.277046 14 1 0 1.131672 -1.208635 -1.244608 15 1 0 -1.130778 -1.207299 -1.245540 16 1 0 -1.144280 -2.060886 0.275263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315300 0.000000 3 C 2.498823 1.510133 0.000000 4 C 3.459861 2.591521 1.583832 0.000000 5 C 3.443613 2.800511 2.591540 1.510126 0.000000 6 C 3.616364 3.443385 3.460156 2.498756 1.315303 7 H 1.073333 2.091377 3.482222 4.372844 4.092280 8 H 2.070197 1.076250 2.207447 3.082335 3.055999 9 H 3.854063 3.056268 3.082087 2.207478 1.076250 10 H 3.714514 3.763846 3.620972 2.751671 2.092026 11 H 4.138848 4.092139 4.373101 3.482182 2.091391 12 H 1.074963 2.092039 2.751803 3.620499 3.764298 13 H 3.283999 2.132208 1.083829 2.190573 3.309366 14 H 2.641597 2.125744 1.083112 2.180930 3.294999 15 H 3.892759 3.294288 2.180938 1.083112 2.125683 16 H 4.365733 3.310026 2.190556 1.083832 2.132242 6 7 8 9 10 6 C 0.000000 7 H 4.138511 0.000000 8 H 3.853312 2.413734 0.000000 9 H 2.070222 4.328590 2.921481 0.000000 10 H 1.074961 4.332587 4.410765 3.040418 0.000000 11 H 1.073332 4.417870 4.327730 2.413791 1.824632 12 H 3.715080 1.824635 3.040411 4.411642 3.496376 13 H 4.365476 4.172456 2.446168 3.558678 4.620147 14 H 3.894169 3.704238 3.045458 3.985720 3.750889 15 H 2.641289 4.869137 3.985407 3.045523 2.480118 16 H 3.283828 5.245941 3.560005 2.446449 3.652855 11 12 13 14 15 11 H 0.000000 12 H 4.333628 0.000000 13 H 5.245452 3.653222 0.000000 14 H 4.870594 2.480633 1.744023 0.000000 15 H 3.703969 3.749148 2.867080 2.262451 0.000000 16 H 4.172370 4.619889 2.288049 2.866408 1.744029 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9015212 2.7416791 2.0138182 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 221.9521427862 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) = -231.680331605 A.U. after 10 cycles Convg = 0.2875D-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 0.002453416 -0.000954882 0.000125035 2 6 -0.000093429 0.000583288 0.000034236 3 6 -0.000037293 0.000398952 -0.000182755 4 6 0.000038813 0.000402876 -0.000192802 5 6 0.000091655 0.000578826 0.000034662 6 6 -0.002453350 -0.000952488 0.000132976 7 1 0.000211064 -0.000064181 0.000019917 8 1 -0.000207726 0.000136361 -0.000174754 9 1 0.000207099 0.000135026 -0.000173440 10 1 -0.000425602 -0.000181169 0.000212169 11 1 -0.000211322 -0.000064618 0.000021139 12 1 0.000426131 -0.000182301 0.000212858 13 1 -0.000000763 0.000028589 -0.000024168 14 1 0.000006454 0.000052651 -0.000008647 15 1 -0.000005199 0.000054505 -0.000009764 16 1 0.000000053 0.000028562 -0.000026661 ------------------------------------------------------------------- Cartesian Forces: Max 0.002453416 RMS 0.000573550 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 9.00616 # 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 1.832331 1.113323 -0.196318 2 6 0 1.398441 0.052307 0.448701 3 6 0 0.791609 -1.158684 -0.218867 4 6 0 -0.791484 -1.158417 -0.219598 5 6 0 -1.398573 0.052030 0.448706 6 6 0 -1.832331 1.113437 -0.195764 7 1 0 2.232619 1.965682 0.318754 8 1 0 1.437023 0.031718 1.524057 9 1 0 -1.437509 0.030685 1.524035 10 1 0 -1.795498 1.179788 -1.268023 11 1 0 -2.232869 1.965436 0.319707 12 1 0 1.795871 1.178990 -1.268636 13 1 0 1.143782 -2.057217 0.274615 14 1 0 1.132393 -1.202940 -1.246011 15 1 0 -1.131347 -1.201366 -1.247101 16 1 0 -1.144385 -2.057415 0.272522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315319 0.000000 3 C 2.499126 1.510097 0.000000 4 C 3.470698 2.590028 1.583093 0.000000 5 C 3.461378 2.797014 2.590054 1.510089 0.000000 6 C 3.664661 3.461101 3.471041 2.499050 1.315322 7 H 1.073334 2.091350 3.482415 4.381212 4.106642 8 H 2.070225 1.076246 2.207126 3.069690 3.032721 9 H 3.850139 3.033056 3.069409 2.207162 1.076245 10 H 3.783399 3.797315 3.641744 2.752170 2.092020 11 H 4.185478 4.106473 4.381514 3.482370 2.091367 12 H 1.074945 2.092034 2.752322 3.641202 3.797864 13 H 3.278445 2.131959 1.083934 2.190283 3.307990 14 H 2.637583 2.125670 1.083105 2.181011 3.294359 15 H 3.904525 3.293519 2.181019 1.083104 2.125600 16 H 4.374269 3.308766 2.190264 1.083937 2.131997 6 7 8 9 10 6 C 0.000000 7 H 4.185077 0.000000 8 H 3.849230 2.413700 0.000000 9 H 2.070252 4.320505 2.874532 0.000000 10 H 1.074941 4.400139 4.423004 3.040424 0.000000 11 H 1.073334 4.465488 4.319471 2.413766 1.824671 12 H 3.784071 1.824675 3.040417 4.424066 3.591369 13 H 4.373963 4.167881 2.451682 3.547315 4.636518 14 H 3.906176 3.701237 3.048025 3.974843 3.774973 15 H 2.637233 4.878357 3.974461 3.048094 2.472130 16 H 3.278241 5.252772 3.548872 2.452013 3.643722 11 12 13 14 15 11 H 0.000000 12 H 4.401372 0.000000 13 H 5.252195 3.644157 0.000000 14 H 4.880069 2.472712 1.744197 0.000000 15 H 3.700929 3.772951 2.867806 2.263741 0.000000 16 H 4.167776 4.636226 2.288168 2.867017 1.744203 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9359360 2.7059385 2.0007405 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 221.7510372326 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) = -231.680709952 A.U. after 10 cycles Convg = 0.2832D-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 0.002241371 -0.000913772 0.000139787 2 6 -0.000039239 0.000567624 -0.000006059 3 6 -0.000032777 0.000375484 -0.000161685 4 6 0.000034527 0.000379967 -0.000173471 5 6 0.000037004 0.000562039 -0.000005535 6 6 -0.002241120 -0.000910882 0.000149053 7 1 0.000196733 -0.000061429 0.000019520 8 1 -0.000176414 0.000129340 -0.000175702 9 1 0.000175653 0.000127713 -0.000173952 10 1 -0.000379256 -0.000170957 0.000212046 11 1 -0.000197012 -0.000061972 0.000020958 12 1 0.000379901 -0.000172331 0.000213089 13 1 -0.000001503 0.000027716 -0.000019491 14 1 0.000005879 0.000045828 -0.000007404 15 1 -0.000004418 0.000047986 -0.000008750 16 1 0.000000669 0.000027645 -0.000022405 ------------------------------------------------------------------- Cartesian Forces: Max 0.002241371 RMS 0.000528841 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 9.29678 # 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 1.856556 1.106246 -0.195187 2 6 0 1.397086 0.055626 0.449177 3 6 0 0.791263 -1.154681 -0.220482 4 6 0 -0.791116 -1.154362 -0.221350 5 6 0 -1.397250 0.055291 0.449192 6 6 0 -1.856547 1.106385 -0.194528 7 1 0 2.256926 1.957719 0.321290 8 1 0 1.414737 0.042810 1.525185 9 1 0 -1.415345 0.041558 1.525180 10 1 0 -1.842286 1.164576 -1.267771 11 1 0 -2.257223 1.957420 0.322431 12 1 0 1.842760 1.163605 -1.268485 13 1 0 1.143694 -2.053521 0.272489 14 1 0 1.133107 -1.197507 -1.247327 15 1 0 -1.131864 -1.195626 -1.248624 16 1 0 -1.144415 -2.053757 0.269991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315340 0.000000 3 C 2.499456 1.510069 0.000000 4 C 3.481551 2.588804 1.582379 0.000000 5 C 3.479509 2.794336 2.588838 1.510061 0.000000 6 C 3.713103 3.479164 3.481952 2.499367 1.315343 7 H 1.073336 2.091323 3.482631 4.389768 4.121722 8 H 2.070213 1.076229 2.206821 3.057678 3.010845 9 H 3.846889 3.011270 3.057359 2.206865 1.076228 10 H 3.851658 3.830302 3.662151 2.752713 2.092016 11 H 4.232683 4.121512 4.390125 3.482579 2.091343 12 H 1.074918 2.092034 2.752891 3.661525 3.830984 13 H 3.272769 2.131649 1.084039 2.189943 3.306767 14 H 2.633943 2.125596 1.083099 2.181084 3.293993 15 H 3.916503 3.292985 2.181093 1.083098 2.125512 16 H 4.382675 3.307693 2.189920 1.084042 2.131695 6 7 8 9 10 6 C 0.000000 7 H 4.232197 0.000000 8 H 3.845765 2.413611 0.000000 9 H 2.070244 4.313536 2.830082 0.000000 10 H 1.074914 4.467407 4.434768 3.040399 0.000000 11 H 1.073336 4.514149 4.312267 2.413689 1.824697 12 H 3.852471 1.824701 3.040391 4.436080 3.685047 13 H 4.382300 4.163137 2.457095 3.536562 4.652378 14 H 3.918461 3.698510 3.050333 3.964428 3.799055 15 H 2.633541 4.887955 3.963952 3.050406 2.464877 16 H 3.272523 5.259628 3.538413 2.457488 3.634474 11 12 13 14 15 11 H 0.000000 12 H 4.468895 0.000000 13 H 5.258933 3.634996 0.000000 14 H 4.889995 2.465544 1.744337 0.000000 15 H 3.698155 3.796677 2.868436 2.264972 0.000000 16 H 4.163008 4.652047 2.288110 2.867495 1.744344 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9724488 2.6702121 1.9873004 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 221.5477439920 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) = -231.681055495 A.U. after 10 cycles Convg = 0.2755D-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 0.002036418 -0.000869037 0.000150131 2 6 0.000019173 0.000546447 -0.000040570 3 6 -0.000027892 0.000353692 -0.000140748 4 6 0.000029948 0.000358935 -0.000154839 5 6 -0.000021966 0.000539381 -0.000039898 6 6 -0.002035973 -0.000865471 0.000161107 7 1 0.000183081 -0.000059014 0.000019144 8 1 -0.000145346 0.000120928 -0.000171456 9 1 0.000144434 0.000118916 -0.000169130 10 1 -0.000333679 -0.000159290 0.000206179 11 1 -0.000183383 -0.000059705 0.000020856 12 1 0.000334452 -0.000160984 0.000207693 13 1 -0.000002230 0.000026707 -0.000015420 14 1 0.000005115 0.000039675 -0.000006254 15 1 -0.000003386 0.000042242 -0.000007903 16 1 0.000001234 0.000026577 -0.000018894 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036418 RMS 0.000485356 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 9.58739 # 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 1.880874 1.098969 -0.193915 2 6 0 1.396237 0.059043 0.449406 3 6 0 0.790937 -1.150535 -0.222006 4 6 0 -0.790762 -1.150148 -0.223058 5 6 0 -1.396445 0.058627 0.449433 6 6 0 -1.880850 1.099141 -0.193119 7 1 0 2.281856 1.949396 0.323811 8 1 0 1.393934 0.054091 1.525595 9 1 0 -1.394709 0.052544 1.525616 10 1 0 -1.888231 1.149125 -1.266814 11 1 0 -2.282214 1.949027 0.325199 12 1 0 1.888849 1.147922 -1.267659 13 1 0 1.143486 -2.049628 0.270650 14 1 0 1.133800 -1.192304 -1.248551 15 1 0 -1.132294 -1.190015 -1.250122 16 1 0 -1.144364 -2.049917 0.267612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315364 0.000000 3 C 2.499804 1.510052 0.000000 4 C 3.492422 2.587916 1.581699 0.000000 5 C 3.498146 2.792682 2.587961 1.510044 0.000000 6 C 3.761724 3.497705 3.492896 2.499698 1.315367 7 H 1.073338 2.091299 3.482862 4.398547 4.137715 8 H 2.070168 1.076203 2.206544 3.046453 2.990713 9 H 3.844638 2.991262 3.046084 2.206600 1.076202 10 H 3.919155 3.862825 3.682119 2.753274 2.092019 11 H 4.280581 4.137447 4.398975 3.482801 2.091324 12 H 1.074888 2.092041 2.753489 3.681389 3.863693 13 H 3.266990 2.131273 1.084144 2.189550 3.305745 14 H 2.630648 2.125511 1.083095 2.181135 3.293952 15 H 3.928638 3.292720 2.181146 1.083094 2.125411 16 H 4.390963 3.306873 2.189522 1.084148 2.131329 6 7 8 9 10 6 C 0.000000 7 H 4.279985 0.000000 8 H 3.843218 2.413477 0.000000 9 H 2.070206 4.308076 2.788644 0.000000 10 H 1.074883 4.534330 4.446263 3.040349 0.000000 11 H 1.073338 4.564070 4.306484 2.413569 1.824711 12 H 3.920159 1.824717 3.040341 4.447920 3.777081 13 H 4.390494 4.158233 2.462365 3.526542 4.667668 14 H 3.931002 3.696030 3.052385 3.954619 3.822996 15 H 2.630176 4.897917 3.954015 3.052464 2.458312 16 H 3.266688 5.266560 3.528786 2.462842 3.625144 11 12 13 14 15 11 H 0.000000 12 H 4.536158 0.000000 13 H 5.265704 3.625780 0.000000 14 H 4.900389 2.459090 1.744439 0.000000 15 H 3.695611 3.820152 2.868946 2.266096 0.000000 16 H 4.158073 4.667292 2.287852 2.867801 1.744446 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0111374 2.6343897 1.9734537 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 221.3399905726 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) = -231.681369047 A.U. after 10 cycles Convg = 0.2655D-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 3.63D-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 0.001836540 -0.000821260 0.000156104 2 6 0.000075125 0.000521366 -0.000068551 3 6 -0.000022844 0.000332343 -0.000120601 4 6 0.000025323 0.000338651 -0.000137829 5 6 -0.000078614 0.000512299 -0.000067666 6 6 -0.001835900 -0.000816748 0.000169358 7 1 0.000169335 -0.000056720 0.000018661 8 1 -0.000116268 0.000111817 -0.000163607 9 1 0.000115176 0.000109285 -0.000160494 10 1 -0.000289975 -0.000146787 0.000196080 11 1 -0.000169664 -0.000057625 0.000020734 12 1 0.000290893 -0.000148916 0.000198247 13 1 -0.000002893 0.000025538 -0.000011897 14 1 0.000004312 0.000034147 -0.000005168 15 1 -0.000002221 0.000037279 -0.000007233 16 1 0.000001676 0.000025331 -0.000016137 ------------------------------------------------------------------- Cartesian Forces: Max 0.001836540 RMS 0.000442914 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 9.87800 # 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 1.905280 1.091491 -0.192536 2 6 0 1.395943 0.062542 0.449412 3 6 0 0.790636 -1.146231 -0.223425 4 6 0 -0.790422 -1.145752 -0.224731 5 6 0 -1.396215 0.062012 0.449457 6 6 0 -1.905234 1.091707 -0.191554 7 1 0 2.307437 1.940697 0.326287 8 1 0 1.374729 0.065515 1.525369 9 1 0 -1.375741 0.063555 1.525430 10 1 0 -1.933215 1.133496 -1.265226 11 1 0 -2.307877 1.940229 0.328012 12 1 0 1.934037 1.131971 -1.266245 13 1 0 1.143146 -2.045541 0.269092 14 1 0 1.134473 -1.187309 -1.249671 15 1 0 -1.132605 -1.184460 -1.251621 16 1 0 -1.144237 -2.045908 0.265311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315393 0.000000 3 C 2.500157 1.510045 0.000000 4 C 3.503299 2.587400 1.581059 0.000000 5 C 3.517365 2.792158 2.587459 1.510036 0.000000 6 C 3.810514 3.516787 3.503870 2.500026 1.315397 7 H 1.073340 2.091280 3.483101 4.407553 4.154717 8 H 2.070099 1.076171 2.206303 3.036100 2.972496 9 H 3.843587 2.973222 3.035666 2.206374 1.076169 10 H 3.985784 3.894897 3.701604 2.753830 2.092029 11 H 4.329205 4.154362 4.408072 3.483027 2.091309 12 H 1.074857 2.092057 2.754095 3.700737 3.896027 13 H 3.261123 2.130830 1.084249 2.189102 3.304946 14 H 2.627662 2.125412 1.083093 2.181158 3.294271 15 H 3.940857 3.292731 2.181170 1.083092 2.125288 16 H 4.399142 3.306352 2.189068 1.084254 2.130899 6 7 8 9 10 6 C 0.000000 7 H 4.328457 0.000000 8 H 3.841751 2.413307 0.000000 9 H 2.070144 4.304348 2.750470 0.000000 10 H 1.074850 4.600828 4.457634 3.040282 0.000000 11 H 1.073340 4.615314 4.302302 2.413420 1.824718 12 H 3.987052 1.824726 3.040274 4.459775 3.867253 13 H 4.398539 4.153185 2.467473 3.517308 4.682351 14 H 3.943773 3.693767 3.054200 3.945506 3.846699 15 H 2.627096 4.908186 3.944722 3.054286 2.452362 16 H 3.260747 5.273594 3.520091 2.468061 3.615749 11 12 13 14 15 11 H 0.000000 12 H 4.603126 0.000000 13 H 5.272513 3.616539 0.000000 14 H 4.911247 2.453291 1.744499 0.000000 15 H 3.693262 3.843222 2.869333 2.267080 0.000000 16 H 4.152984 4.681917 2.287386 2.867905 1.744508 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0520435 2.5984553 1.9592044 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 221.1266467067 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) = -231.681651569 A.U. after 10 cycles Convg = 0.2539D-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 0.001641001 -0.000771258 0.000157947 2 6 0.000123605 0.000494122 -0.000089977 3 6 -0.000017825 0.000310369 -0.000101524 4 6 0.000020908 0.000318206 -0.000123156 5 6 -0.000127996 0.000482257 -0.000088787 6 6 -0.001640174 -0.000765380 0.000174349 7 1 0.000155054 -0.000054348 0.000017955 8 1 -0.000090349 0.000102619 -0.000153872 9 1 0.000089034 0.000099358 -0.000149634 10 1 -0.000248976 -0.000133976 0.000183408 11 1 -0.000155414 -0.000055567 0.000020518 12 1 0.000250061 -0.000136716 0.000186522 13 1 -0.000003470 0.000024213 -0.000008795 14 1 0.000003607 0.000029134 -0.000004095 15 1 -0.000001011 0.000033067 -0.000006746 16 1 0.000001946 0.000023899 -0.000014114 ------------------------------------------------------------------- Cartesian Forces: Max 0.001641001 RMS 0.000401503 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 10.16861 # 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 1.929755 1.083809 -0.191082 2 6 0 1.396209 0.066121 0.449222 3 6 0 0.790365 -1.141767 -0.224724 4 6 0 -0.790096 -1.141159 -0.226393 5 6 0 -1.396575 0.065425 0.449294 6 6 0 -1.929674 1.084088 -0.189839 7 1 0 2.333629 1.931625 0.328685 8 1 0 1.357106 0.077084 1.524589 9 1 0 -1.358462 0.074527 1.524711 10 1 0 -1.977171 1.117734 -1.263078 11 1 0 -2.334183 1.931013 0.330887 12 1 0 1.978291 1.115746 -1.264337 13 1 0 1.142657 -2.041264 0.267837 14 1 0 1.135146 -1.182521 -1.250666 15 1 0 -1.132762 -1.178871 -1.253158 16 1 0 -1.144052 -2.041745 0.262991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315427 0.000000 3 C 2.500505 1.510047 0.000000 4 C 3.514160 2.587259 1.580463 0.000000 5 C 3.537182 2.792784 2.587338 1.510038 0.000000 6 C 3.859429 3.536404 3.514863 2.500340 1.315432 7 H 1.073342 2.091265 3.483340 4.416760 4.172729 8 H 2.070012 1.076134 2.206102 3.026637 2.956206 9 H 3.843822 2.957187 3.026112 2.206195 1.076131 10 H 4.051469 3.926519 3.720589 2.754353 2.092048 11 H 4.378512 4.172247 4.417406 3.483247 2.091303 12 H 1.074827 2.092085 2.754692 3.719532 3.928031 13 H 3.255182 2.130320 1.084353 2.188604 3.304355 14 H 2.624952 2.125296 1.083093 2.181147 3.294973 15 H 3.953067 3.292992 2.181163 1.083092 2.125138 16 H 4.407216 3.306161 2.188560 1.084359 2.130409 6 7 8 9 10 6 C 0.000000 7 H 4.377549 0.000000 8 H 3.841386 2.413111 0.000000 9 H 2.070067 4.302421 2.715569 0.000000 10 H 1.074817 4.666811 4.468942 3.040206 0.000000 11 H 1.073342 4.667812 4.299720 2.413253 1.824721 12 H 4.053115 1.824731 3.040197 4.471784 3.955463 13 H 4.406417 4.148007 2.472410 3.508831 4.696413 14 H 3.956766 3.691696 3.055800 3.937127 3.870122 15 H 2.624252 4.918666 3.936082 3.055896 2.446941 16 H 3.254702 5.280743 3.512386 2.473159 3.606283 11 12 13 14 15 11 H 0.000000 12 H 4.669778 0.000000 13 H 5.279335 3.607292 0.000000 14 H 4.922565 2.448084 1.744519 0.000000 15 H 3.691069 3.865753 2.869613 2.267912 0.000000 16 H 4.147750 4.695903 2.286714 2.867780 1.744530 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0951797 2.5624679 1.9445946 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 220.9076113848 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) = -231.681904150 A.U. after 10 cycles Convg = 0.2414D-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 9.22D-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 0.001449904 -0.000720006 0.000155961 2 6 0.000161665 0.000466429 -0.000105430 3 6 -0.000012970 0.000286929 -0.000083351 4 6 0.000016941 0.000297033 -0.000111388 5 6 -0.000167276 0.000450486 -0.000103798 6 6 -0.001448909 -0.000712076 0.000176889 7 1 0.000140106 -0.000051702 0.000016942 8 1 -0.000068127 0.000093821 -0.000143855 9 1 0.000066527 0.000089504 -0.000137919 10 1 -0.000211140 -0.000121229 0.000169670 11 1 -0.000140502 -0.000053407 0.000020202 12 1 0.000212423 -0.000124863 0.000174232 13 1 -0.000003976 0.000022755 -0.000005926 14 1 0.000003115 0.000024463 -0.000002952 15 1 0.000000209 0.000029571 -0.000006458 16 1 0.000002008 0.000022292 -0.000012819 ------------------------------------------------------------------- Cartesian Forces: Max 0.001449904 RMS 0.000361207 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 10.45922 # 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 1.954268 1.075917 -0.189591 2 6 0 1.396995 0.069794 0.448859 3 6 0 0.790129 -1.137152 -0.225876 4 6 0 -0.789778 -1.136354 -0.228086 5 6 0 -1.397504 0.068845 0.448971 6 6 0 -1.954133 1.076289 -0.187965 7 1 0 2.360339 1.922203 0.330963 8 1 0 1.340937 0.088855 1.523323 9 1 0 -1.342812 0.085400 1.523543 10 1 0 -2.020074 1.101880 -1.260421 11 1 0 -2.361061 1.921375 0.333868 12 1 0 2.021645 1.099201 -1.262024 13 1 0 1.141997 -2.036793 0.266955 14 1 0 1.135869 -1.177981 -1.251494 15 1 0 -1.132716 -1.173135 -1.254796 16 1 0 -1.143843 -2.037448 0.260516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315467 0.000000 3 C 2.500842 1.510057 0.000000 4 C 3.524971 2.587475 1.579909 0.000000 5 C 3.557574 2.794500 2.587583 1.510047 0.000000 6 C 3.908402 3.556493 3.525867 2.500625 1.315473 7 H 1.073345 2.091255 3.483573 4.426121 4.191688 8 H 2.069913 1.076094 2.205942 3.018033 2.941716 9 H 3.845347 2.943083 3.017373 2.206068 1.076090 10 H 4.116157 3.957677 3.739090 2.754821 2.092075 11 H 4.428417 4.191010 4.426952 3.483451 2.091305 12 H 1.074800 2.092125 2.755270 3.737758 3.959763 13 H 3.249182 2.129747 1.084457 2.188061 3.303923 14 H 2.622493 2.125166 1.083096 2.181104 3.296079 15 H 3.965144 3.293441 2.181125 1.083093 2.124959 16 H 4.415193 3.306327 2.188003 1.084464 2.129866 6 7 8 9 10 6 C 0.000000 7 H 4.427135 0.000000 8 H 3.842007 2.412895 0.000000 9 H 2.069984 4.302258 2.683752 0.000000 10 H 1.074786 4.732172 4.480161 3.040127 0.000000 11 H 1.073345 4.721401 4.298572 2.413081 1.824719 12 H 4.118367 1.824734 3.040118 4.484055 4.041721 13 H 4.414097 4.142717 2.477179 3.500999 4.709867 14 H 3.970006 3.689802 3.057210 3.929481 3.893306 15 H 2.621596 4.929217 3.928043 3.057322 2.441953 16 H 3.248548 5.288013 3.505706 2.478166 3.596722 11 12 13 14 15 11 H 0.000000 12 H 4.736133 0.000000 13 H 5.286113 3.598057 0.000000 14 H 4.934360 2.443413 1.744501 0.000000 15 H 3.688994 3.887616 2.869834 2.268593 0.000000 16 H 4.142376 4.709247 2.285849 2.867393 1.744514 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1405412 2.5265367 1.9296912 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 220.6835728188 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) = -231.682127965 A.U. after 10 cycles Convg = 0.2290D-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= 4.46D-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 0.001263780 -0.000668536 0.000150286 2 6 0.000188368 0.000439859 -0.000115877 3 6 -0.000008308 0.000261397 -0.000065387 4 6 0.000013635 0.000274989 -0.000103139 5 6 -0.000195706 0.000417674 -0.000113575 6 6 -0.001262664 -0.000657382 0.000178020 7 1 0.000124593 -0.000048600 0.000015558 8 1 -0.000049593 0.000085788 -0.000134888 9 1 0.000047620 0.000079862 -0.000126233 10 1 -0.000176556 -0.000108713 0.000155914 11 1 -0.000125021 -0.000051085 0.000019856 12 1 0.000178070 -0.000113713 0.000162835 13 1 -0.000004471 0.000021220 -0.000003037 14 1 0.000002937 0.000019903 -0.000001599 15 1 0.000001482 0.000026805 -0.000006413 16 1 0.000001834 0.000020533 -0.000012322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263780 RMS 0.000322168 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 10.74983 # 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 1.978790 1.067804 -0.188114 2 6 0 1.398232 0.073593 0.448338 3 6 0 0.789937 -1.132416 -0.226823 4 6 0 -0.789458 -1.131320 -0.229888 5 6 0 -1.398967 0.072241 0.448514 6 6 0 -1.978568 1.068321 -0.185897 7 1 0 2.387438 1.912478 0.333044 8 1 0 1.326003 0.100963 1.521616 9 1 0 -1.328702 0.096084 1.522000 10 1 0 -2.061911 1.086003 -1.257272 11 1 0 -2.388425 1.911306 0.337045 12 1 0 2.064197 1.082231 -1.259397 13 1 0 1.141119 -2.032114 0.266619 14 1 0 1.136744 -1.173811 -1.252063 15 1 0 -1.132379 -1.167079 -1.256643 16 1 0 -1.143674 -2.033047 0.257666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315513 0.000000 3 C 2.501168 1.510074 0.000000 4 C 3.535687 2.588009 1.579398 0.000000 5 C 3.578502 2.797199 2.588161 1.510063 0.000000 6 C 3.957358 3.576942 3.536882 2.500868 1.315519 7 H 1.073347 2.091248 3.483797 4.435568 4.211492 8 H 2.069805 1.076054 2.205817 3.010226 2.928793 9 H 3.848146 2.930772 3.009356 2.205995 1.076047 10 H 4.179795 3.988316 3.757158 2.755208 2.092108 11 H 4.478822 4.210504 4.436685 3.483631 2.091318 12 H 1.074778 2.092180 2.755832 3.755402 3.991309 13 H 3.243142 2.129115 1.084560 2.187481 3.303548 14 H 2.620279 2.125030 1.083100 2.181032 3.297641 15 H 3.976911 3.293966 2.181061 1.083097 2.124746 16 H 4.423096 3.306898 2.187399 1.084569 2.129281 6 7 8 9 10 6 C 0.000000 7 H 4.477042 0.000000 8 H 3.843380 2.412661 0.000000 9 H 2.069900 4.303789 2.654709 0.000000 10 H 1.074757 4.796756 4.491156 3.040047 0.000000 11 H 1.073348 4.775864 4.298549 2.412916 1.824715 12 H 4.182887 1.824736 3.040041 4.496712 4.126110 13 H 4.421528 4.137334 2.481777 3.493597 4.722742 14 H 3.983595 3.688086 3.058457 3.922560 3.916398 15 H 2.619074 4.939624 3.920496 3.058591 2.437295 16 H 3.242265 5.295432 3.500124 2.483138 3.587014 11 12 13 14 15 11 H 0.000000 12 H 4.802274 0.000000 13 H 5.292749 3.588863 0.000000 14 H 4.946719 2.439251 1.744448 0.000000 15 H 3.686997 3.908644 2.870087 2.269137 0.000000 16 H 4.136862 4.721956 2.284810 2.866684 1.744465 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1881147 2.4907951 1.9145726 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 220.4557083444 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) = -231.682324222 A.U. after 10 cycles Convg = 0.2203D-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 2.12D-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 0.001083283 -0.000617920 0.000140582 2 6 0.000204273 0.000415940 -0.000122413 3 6 -0.000003719 0.000233200 -0.000046192 4 6 0.000011209 0.000252427 -0.000099463 5 6 -0.000214187 0.000383615 -0.000119042 6 6 -0.001082164 -0.000601399 0.000179120 7 1 0.000108752 -0.000044851 0.000013703 8 1 -0.000034369 0.000078814 -0.000128079 9 1 0.000031899 0.000070303 -0.000114764 10 1 -0.000145038 -0.000096341 0.000142486 11 1 -0.000109191 -0.000048662 0.000019638 12 1 0.000146805 -0.000103551 0.000153524 13 1 -0.000005091 0.000019721 0.000000232 14 1 0.000003183 0.000015124 0.000000237 15 1 0.000002966 0.000024906 -0.000006692 16 1 0.000001388 0.000018674 -0.000012877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083283 RMS 0.000284571 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 11.04045 # 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 2.003289 1.059451 -0.186745 2 6 0 1.399817 0.077588 0.447663 3 6 0 0.789807 -1.127615 -0.227441 4 6 0 -0.789111 -1.126018 -0.231945 5 6 0 -1.400935 0.075552 0.447949 6 6 0 -2.002919 1.060209 -0.183552 7 1 0 2.414761 1.902535 0.334770 8 1 0 1.311995 0.113665 1.519481 9 1 0 -1.316087 0.106379 1.520157 10 1 0 -2.102617 1.070252 -1.253600 11 1 0 -2.416193 1.900777 0.340595 12 1 0 2.106114 1.064639 -1.256565 13 1 0 1.139918 -2.027187 0.267212 14 1 0 1.137970 -1.170294 -1.252175 15 1 0 -1.131564 -1.160386 -1.258908 16 1 0 -1.143664 -2.028596 0.254023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315564 0.000000 3 C 2.501490 1.510096 0.000000 4 C 3.546240 2.588811 1.578925 0.000000 5 C 3.599949 2.800753 2.589037 1.510085 0.000000 6 C 4.006209 3.597581 3.547931 2.501052 1.315571 7 H 1.073349 2.091241 3.484015 4.445008 4.232045 8 H 2.069687 1.076015 2.205718 3.003158 2.917126 9 H 3.852287 2.920138 3.001937 2.205985 1.076002 10 H 4.242258 4.018298 3.774882 2.755482 2.092141 11 H 4.529651 4.230534 4.446601 3.483775 2.091344 12 H 1.074763 2.092252 2.756400 3.772421 4.022817 13 H 3.237101 2.128423 1.084661 2.186874 3.303046 14 H 2.618336 2.124905 1.083107 2.180934 3.299787 15 H 3.988046 3.294367 2.180978 1.083101 2.124492 16 H 4.430984 3.307990 2.186752 1.084674 2.128669 6 7 8 9 10 6 C 0.000000 7 H 4.527037 0.000000 8 H 3.845117 2.412403 0.000000 9 H 2.069820 4.307034 2.628093 0.000000 10 H 1.074729 4.860279 4.501624 3.039969 0.000000 11 H 1.073350 4.830958 4.299178 2.412771 1.824708 12 H 4.246825 1.824741 3.039968 4.509979 4.208736 13 H 4.428615 4.131889 2.486169 3.486250 4.735085 14 H 3.997784 3.686579 3.059561 3.916391 3.939728 15 H 2.616618 4.949517 3.913264 3.059730 2.432842 16 H 3.235816 5.303084 3.495844 2.488160 3.577063 11 12 13 14 15 11 H 0.000000 12 H 4.868399 0.000000 13 H 5.299077 3.579780 0.000000 14 H 4.959886 2.435621 1.744365 0.000000 15 H 3.685024 3.928524 2.870544 2.269566 0.000000 16 H 4.131197 4.734030 2.283621 2.865514 1.744390 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2378743 2.4553867 1.8993209 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 220.2254401642 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) = -231.682494162 A.U. after 10 cycles Convg = 0.2307D-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 0.000909022 -0.000569467 0.000125438 2 6 0.000210632 0.000396631 -0.000126086 3 6 0.000001163 0.000201378 -0.000022987 4 6 0.000009994 0.000230308 -0.000102711 5 6 -0.000224609 0.000346613 -0.000120873 6 6 -0.000908223 -0.000543356 0.000182304 7 1 0.000092871 -0.000040200 0.000011127 8 1 -0.000021913 0.000073280 -0.000124693 9 1 0.000018794 0.000060324 -0.000102759 10 1 -0.000116290 -0.000083694 0.000128764 11 1 -0.000093242 -0.000046423 0.000019820 12 1 0.000118260 -0.000094725 0.000147560 13 1 -0.000006148 0.000018561 0.000004451 14 1 0.000004009 0.000009588 0.000003208 15 1 0.000005047 0.000024299 -0.000007387 16 1 0.000000631 0.000016883 -0.000015173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000909022 RMS 0.000248678 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 11.33105 # 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 2.027722 1.050823 -0.185682 2 6 0 1.401602 0.081924 0.446822 3 6 0 0.789781 -1.122872 -0.227430 4 6 0 -0.788690 -1.120362 -0.234568 5 6 0 -1.403423 0.078630 0.447311 6 6 0 -2.027080 1.052015 -0.180739 7 1 0 2.442059 1.892541 0.335771 8 1 0 1.298467 0.127492 1.516877 9 1 0 -1.305113 0.115787 1.518118 10 1 0 -2.141932 1.055022 -1.249278 11 1 0 -2.444307 1.889700 0.344897 12 1 0 2.147650 1.046037 -1.253716 13 1 0 1.138147 -2.021919 0.269625 14 1 0 1.139982 -1.168103 -1.251373 15 1 0 -1.129846 -1.152377 -1.262046 16 1 0 -1.144068 -2.024205 0.248677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315618 0.000000 3 C 2.501836 1.510124 0.000000 4 C 3.556488 2.589819 1.578489 0.000000 5 C 3.621960 2.805028 2.590179 1.510112 0.000000 6 C 4.054805 3.618117 3.559076 2.501146 1.315626 7 H 1.073350 2.091224 3.484241 4.454281 4.253287 8 H 2.069555 1.075979 2.205624 2.996819 2.906299 9 H 3.858110 2.911208 2.994962 2.206052 1.075953 10 H 4.303170 4.047260 3.792405 2.755576 2.092164 11 H 4.580859 4.250819 4.456734 3.483867 2.091388 12 H 1.074757 2.092350 2.757034 3.788673 4.054564 13 H 3.231159 2.127666 1.084762 2.186256 3.302039 14 H 2.616756 2.124825 1.083118 2.180813 3.302844 15 H 3.997860 3.294231 2.180887 1.083109 2.124177 16 H 4.438999 3.309906 2.186059 1.084781 2.128059 6 7 8 9 10 6 C 0.000000 7 H 4.576732 0.000000 8 H 3.846545 2.412097 0.000000 9 H 2.069753 4.312320 2.603607 0.000000 10 H 1.074698 4.922073 4.510906 3.039887 0.000000 11 H 1.073354 4.886376 4.299683 2.412671 1.824695 12 H 4.310416 1.824751 3.039905 4.524378 4.289594 13 H 4.435151 4.126447 2.490243 3.478224 4.746952 14 H 4.013161 3.685374 3.060538 3.911131 3.963994 15 H 2.614116 4.958131 3.906045 3.060764 2.428393 16 H 3.229123 5.311195 3.493438 2.493387 3.566684 11 12 13 14 15 11 H 0.000000 12 H 4.934917 0.000000 13 H 5.304754 3.570997 0.000000 14 H 4.974472 2.432657 1.744258 0.000000 15 H 3.682976 3.946527 2.871569 2.269907 0.000000 16 H 4.125352 4.745417 2.282312 2.863554 1.744297 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2897250 2.4204886 1.8840331 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 219.9944724540 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) = -231.682639174 A.U. after 10 cycles Convg = 0.2970D-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 3.44D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 2.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-15 1.15D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000741751 -0.000525355 0.000100911 2 6 0.000208388 0.000385504 -0.000127782 3 6 0.000007234 0.000163400 0.000009996 4 6 0.000010645 0.000210458 -0.000118689 5 6 -0.000229233 0.000301812 -0.000119112 6 6 -0.000742170 -0.000480554 0.000191556 7 1 0.000077252 -0.000034160 0.000007125 8 1 -0.000011688 0.000069965 -0.000127256 9 1 0.000007798 0.000048700 -0.000087907 10 1 -0.000090133 -0.000069723 0.000112530 11 1 -0.000077303 -0.000045162 0.000020863 12 1 0.000091991 -0.000087939 0.000147275 13 1 -0.000008528 0.000018812 0.000010552 14 1 0.000005574 0.000002233 0.000009278 15 1 0.000008760 0.000026094 -0.000008235 16 1 -0.000000337 0.000015915 -0.000021106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742170 RMS 0.000215014 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 = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 11.62161 # 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 2.051916 1.041875 -0.185413 2 6 0 1.403309 0.086932 0.445767 3 6 0 0.789963 -1.118496 -0.226040 4 6 0 -0.788071 -1.114147 -0.238497 5 6 0 -1.406554 0.081081 0.446671 6 6 0 -2.050720 1.043937 -0.177004 7 1 0 2.468756 1.882929 0.335119 8 1 0 1.284648 0.143624 1.513653 9 1 0 -1.296464 0.122962 1.516101 10 1 0 -2.178916 1.041404 -1.243983 11 1 0 -2.472652 1.877877 0.350840 12 1 0 2.189133 1.025600 -1.251263 13 1 0 1.135178 -2.016086 0.276053 14 1 0 1.143821 -1.168925 -1.248508 15 1 0 -1.126154 -1.141435 -1.267144 16 1 0 -1.145486 -2.020157 0.239420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315672 0.000000 3 C 2.502275 1.510157 0.000000 4 C 3.566058 2.590937 1.578089 0.000000 5 C 3.644677 2.809870 2.591566 1.510148 0.000000 6 C 4.102645 3.637860 3.570435 2.501078 1.315680 7 H 1.073351 2.091178 3.484509 4.463005 4.275176 8 H 2.069391 1.075953 2.205491 2.991350 2.895674 9 H 3.866678 2.904426 2.988219 2.206244 1.075897 10 H 4.361251 4.074140 3.809938 2.755332 2.092146 11 H 4.632298 4.270781 4.467181 3.483868 2.091464 12 H 1.074770 2.092493 2.757881 3.803676 4.087060 13 H 3.225598 2.126824 1.084868 2.185668 3.299640 14 H 2.615807 2.124871 1.083143 2.180671 3.307652 15 H 4.004636 3.292588 2.180809 1.083125 2.123754 16 H 4.447460 3.313421 2.185316 1.084899 2.127513 6 7 8 9 10 6 C 0.000000 7 H 4.625132 0.000000 8 H 3.846240 2.411687 0.000000 9 H 2.069711 4.320774 2.581196 0.000000 10 H 1.074656 4.980220 4.517393 3.039791 0.000000 11 H 1.073360 4.941436 4.298496 2.412670 1.824672 12 H 4.373868 1.824777 3.039858 4.541195 4.368084 13 H 4.440603 4.121193 2.493660 3.467871 4.758359 14 H 4.031125 3.684717 3.061396 3.907304 3.990759 15 H 2.611336 4.963608 3.898227 3.061725 2.423557 16 H 3.222039 5.320337 3.494448 2.499133 3.555506 11 12 13 14 15 11 H 0.000000 12 H 5.002534 0.000000 13 H 5.308953 3.563056 0.000000 14 H 4.991973 2.430767 1.744145 0.000000 15 H 3.680648 3.960735 2.874038 2.270218 0.000000 16 H 4.119278 4.755886 2.280962 2.859973 1.744208 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3431659 2.3865060 1.8689139 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 219.7660326216 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) = -231.682761457 A.U. after 10 cycles Convg = 0.4299D-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= 5.24D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-05 9.34D-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. 22 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= 5.45D-15 1.12D-08. Inverted reduced A of dimension 313 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 0.000584229 -0.000489617 0.000056117 2 6 0.000196221 0.000389794 -0.000127758 3 6 0.000016935 0.000111134 0.000065710 4 6 0.000014542 0.000195543 -0.000162981 5 6 -0.000229876 0.000235571 -0.000111907 6 6 -0.000588271 -0.000404918 0.000215383 7 1 0.000062219 -0.000025805 -0.000000489 8 1 -0.000003343 0.000070597 -0.000142477 9 1 -0.000001238 0.000032264 -0.000064913 10 1 -0.000066989 -0.000051781 0.000088434 11 1 -0.000061225 -0.000047135 0.000023417 12 1 0.000067615 -0.000084808 0.000158606 13 1 -0.000015518 0.000025315 0.000019373 14 1 0.000007253 -0.000009222 0.000026025 15 1 0.000017565 0.000033257 -0.000005871 16 1 -0.000000120 0.000019811 -0.000036670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588271 RMS 0.000185347 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 = 0.29021 NET REACTION COORDINATE UP TO THIS POINT = 11.91182 # 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 2.074851 1.032749 -0.187116 2 6 0 1.404298 0.093254 0.444389 3 6 0 0.790576 -1.115337 -0.221471 4 6 0 -0.786959 -1.107025 -0.245392 5 6 0 -1.410622 0.081855 0.446215 6 6 0 -2.072448 1.036672 -0.171378 7 1 0 2.492885 1.874971 0.330573 8 1 0 1.269261 0.164409 1.509459 9 1 0 -1.292260 0.124351 1.514677 10 1 0 -2.210204 1.032488 -1.237096 11 1 0 -2.500332 1.865098 0.360376 12 1 0 2.230157 1.001942 -1.250209 13 1 0 1.129512 -2.009260 0.291630 14 1 0 1.151838 -1.176815 -1.240826 15 1 0 -1.117958 -1.123926 -1.276630 16 1 0 -1.149261 -2.017213 0.221151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315709 0.000000 3 C 2.502962 1.510204 0.000000 4 C 3.573792 2.591925 1.577738 0.000000 5 C 3.667946 2.814943 2.593134 1.510203 0.000000 6 C 4.147330 3.654718 3.581977 2.500680 1.315717 7 H 1.073356 2.091050 3.484903 4.470058 4.297209 8 H 2.069143 1.075952 2.205223 2.987321 2.884281 9 H 3.880557 2.901363 2.981483 2.206685 1.075838 10 H 4.411819 4.095628 3.827444 2.754382 2.092026 11 H 4.682397 4.288661 4.477902 3.483692 2.091600 12 H 1.074819 2.092706 2.759270 3.815809 4.120642 13 H 3.221286 2.125890 1.085011 2.185242 3.293773 14 H 2.616187 2.125267 1.083225 2.180526 3.316106 15 H 4.004038 3.287128 2.180811 1.083189 2.123148 16 H 4.456888 3.320327 2.184551 1.085065 2.127216 6 7 8 9 10 6 C 0.000000 7 H 4.668722 0.000000 8 H 3.840973 2.411026 0.000000 9 H 2.069736 4.335216 2.561839 0.000000 10 H 1.074592 5.028560 4.517056 3.039669 0.000000 11 H 1.073376 4.993316 4.292151 2.412892 1.824645 12 H 4.435932 1.824849 3.039827 4.563133 4.440486 13 H 4.443493 4.116741 2.495491 3.451539 4.768956 14 H 4.054536 3.685255 3.062146 3.906334 4.022979 15 H 2.607838 4.961318 3.888562 3.062674 2.417579 16 H 3.214431 5.331632 3.502637 2.505984 3.542987 11 12 13 14 15 11 H 0.000000 12 H 5.071148 0.000000 13 H 5.309533 3.557531 0.000000 14 H 5.015519 2.431018 1.744100 0.000000 15 H 3.677636 3.966093 2.879996 2.270695 0.000000 16 H 4.113041 4.764522 2.279877 2.852841 1.744215 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3953976 2.3551298 1.8547841 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 219.5520707976 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) = -231.682867470 A.U. after 10 cycles Convg = 0.3594D-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= 1.71D+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= 3.99D-01 1.16D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-05 9.27D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.63D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-10 3.29D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-15 1.10D-08. Inverted reduced A of dimension 313 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 0.000453380 -0.000463729 -0.000037687 2 6 0.000162796 0.000416309 -0.000122109 3 6 0.000037528 0.000017218 0.000169863 4 6 0.000023731 0.000183026 -0.000276757 5 6 -0.000225610 0.000110876 -0.000090463 6 6 -0.000463821 -0.000294996 0.000268567 7 1 0.000047737 -0.000015322 -0.000018948 8 1 0.000001911 0.000077400 -0.000184825 9 1 -0.000007979 0.000002701 -0.000028823 10 1 -0.000048577 -0.000023460 0.000050746 11 1 -0.000044538 -0.000058399 0.000026674 12 1 0.000046541 -0.000087676 0.000192721 13 1 -0.000040718 0.000061203 0.000025090 14 1 0.000001954 -0.000028381 0.000085498 15 1 0.000044654 0.000053173 0.000022739 16 1 0.000011007 0.000050058 -0.000082287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463821 RMS 0.000168017 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 = 0.28840 NET REACTION COORDINATE UP TO THIS POINT = 12.20021 # 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 2.093226 1.024454 -0.192105 2 6 0 1.403656 0.101099 0.442635 3 6 0 0.791740 -1.114701 -0.211830 4 6 0 -0.784990 -1.099168 -0.256690 5 6 0 -1.415645 0.079456 0.446237 6 6 0 -2.088566 1.031773 -0.163215 7 1 0 2.509873 1.871002 0.319668 8 1 0 1.252040 0.190866 1.504068 9 1 0 -1.295599 0.115083 1.514762 10 1 0 -2.228723 1.033170 -1.228589 11 1 0 -2.523779 1.852194 0.375023 12 1 0 2.266610 0.975486 -1.251776 13 1 0 1.119504 -2.001319 0.321325 14 1 0 1.166044 -1.196117 -1.225295 15 1 0 -1.102612 -1.096753 -1.292458 16 1 0 -1.156467 -2.016441 0.188950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315669 0.000000 3 C 2.504044 1.510277 0.000000 4 C 3.577439 2.592272 1.577445 0.000000 5 C 3.689536 2.819387 2.594535 1.510294 0.000000 6 C 4.181898 3.664536 3.592475 2.499791 1.315736 7 H 1.073383 2.090788 3.485526 4.473280 4.316868 8 H 2.068687 1.075958 2.204697 2.985624 2.871927 9 H 3.901857 2.904416 2.974975 2.207526 1.075837 10 H 4.444504 4.105597 3.843221 2.752421 2.091820 11 H 4.724777 4.300657 4.487709 3.483244 2.091801 12 H 1.074878 2.092909 2.761450 3.821865 4.152724 13 H 3.219790 2.124999 1.085253 2.185194 3.282103 14 H 2.618794 2.126316 1.083440 2.180397 3.329598 15 H 3.990448 3.275176 2.180975 1.083376 2.122385 16 H 4.466850 3.332051 2.183866 1.085348 2.127476 6 7 8 9 10 6 C 0.000000 7 H 4.699269 0.000000 8 H 3.827088 2.409939 0.000000 9 H 2.069957 4.358110 2.548789 0.000000 10 H 1.074555 5.055033 4.504732 3.039668 0.000000 11 H 1.073407 5.033992 4.276864 2.413500 1.824672 12 H 4.489509 1.824982 3.039680 4.591662 4.495763 13 H 4.441411 4.114365 2.494418 3.425809 4.777131 14 H 4.084604 3.687819 3.062767 3.909839 4.061302 15 H 2.603443 4.945359 3.875940 3.063702 2.410141 16 H 3.206936 5.345218 3.521739 2.514067 3.529771 11 12 13 14 15 11 H 0.000000 12 H 5.134483 0.000000 13 H 5.303390 3.556946 0.000000 14 H 5.046584 2.434709 1.744290 0.000000 15 H 3.673758 3.955691 2.891424 2.271824 0.000000 16 H 4.107372 4.769148 2.279867 2.840260 1.744505 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4377441 2.3311019 1.8439713 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 219.3869893580 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) = -231.682978429 A.U. after 10 cycles Convg = 0.8541D-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= 1.69D+01 2.04D+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= 3.92D-01 1.13D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-03 1.55D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-05 9.12D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 5.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-10 3.18D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-15 1.06D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000401532 -0.000424371 -0.000208027 2 6 0.000079692 0.000440714 -0.000102353 3 6 0.000077772 -0.000152645 0.000340332 4 6 0.000041166 0.000157480 -0.000506521 5 6 -0.000224671 -0.000097947 -0.000041724 6 6 -0.000394728 -0.000149380 0.000353346 7 1 0.000031017 -0.000012791 -0.000058757 8 1 -0.000004782 0.000087644 -0.000241049 9 1 -0.000018135 -0.000046789 -0.000017291 10 1 -0.000030912 0.000017694 0.000038201 11 1 -0.000030553 -0.000081726 0.000025581 12 1 0.000040235 -0.000094188 0.000228629 13 1 -0.000106814 0.000168674 0.000006470 14 1 -0.000027238 -0.000053129 0.000240671 15 1 0.000111509 0.000091508 0.000128868 16 1 0.000054909 0.000149252 -0.000186375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506521 RMS 0.000190091 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 = 0.28660 NET REACTION COORDINATE UP TO THIS POINT = 12.48681 # 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 2.105656 1.017766 -0.199428 2 6 0 1.401614 0.109306 0.440681 3 6 0 0.792980 -1.116191 -0.198728 4 6 0 -0.782209 -1.091412 -0.270510 5 6 0 -1.420950 0.074323 0.446647 6 6 0 -2.098023 1.029489 -0.153820 7 1 0 2.518841 1.870911 0.304214 8 1 0 1.234964 0.219184 1.497907 9 1 0 -1.305196 0.096958 1.516099 10 1 0 -2.234040 1.042549 -1.219695 11 1 0 -2.541020 1.840442 0.392395 12 1 0 2.295213 0.949530 -1.255252 13 1 0 1.106059 -1.992728 0.359747 14 1 0 1.183476 -1.223002 -1.203910 15 1 0 -1.082142 -1.063901 -1.311369 16 1 0 -1.165059 -2.017150 0.147799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315567 0.000000 3 C 2.505373 1.510339 0.000000 4 C 3.576794 2.591641 1.577019 0.000000 5 C 3.707351 2.822788 2.595250 1.510378 0.000000 6 C 4.203943 3.667101 3.600536 2.498640 1.315800 7 H 1.073421 2.090472 3.486306 4.472426 4.332433 8 H 2.068039 1.075905 2.203894 2.985624 2.860073 9 H 3.927446 2.912644 2.968956 2.208553 1.075936 10 H 4.458086 4.104361 3.855566 2.750010 2.091715 11 H 4.755907 4.306220 4.495182 3.482617 2.092050 12 H 1.074873 2.093009 2.764083 3.821739 4.179991 13 H 3.221016 2.124253 1.085462 2.185212 3.265889 14 H 2.623060 2.127748 1.083646 2.180016 3.345210 15 H 3.966335 3.258088 2.181006 1.083560 2.121547 16 H 4.475362 3.345954 2.183054 1.085610 2.128157 6 7 8 9 10 6 C 0.000000 7 H 4.715211 0.000000 8 H 3.807046 2.408619 0.000000 9 H 2.070463 4.386209 2.543164 0.000000 10 H 1.074598 5.059483 4.482999 3.039978 0.000000 11 H 1.073425 5.060721 4.255431 2.414479 1.824747 12 H 4.529909 1.825071 3.039312 4.622792 4.530348 13 H 4.434376 4.114212 2.490899 3.393830 4.781611 14 H 4.116387 3.691874 3.063065 3.915895 4.100291 15 H 2.598887 4.918364 3.861000 3.064623 2.402583 16 H 3.200532 5.358415 3.547407 2.522169 3.517744 11 12 13 14 15 11 H 0.000000 12 H 5.186291 0.000000 13 H 5.291072 3.560786 0.000000 14 H 5.079838 2.441002 1.744562 0.000000 15 H 3.669651 3.932377 2.905783 2.273739 0.000000 16 H 4.102939 4.768986 2.281118 2.823722 1.744915 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4665925 2.3159352 1.8373958 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 219.2897911631 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) = -231.683127074 A.U. after 10 cycles Convg = 0.9992D-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 1.11D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-03 1.52D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-05 8.94D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-07 5.48D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-10 3.15D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-15 9.97D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000419895 -0.000389229 -0.000397402 2 6 -0.000026475 0.000471482 -0.000094141 3 6 0.000113153 -0.000310390 0.000566783 4 6 0.000081818 0.000169718 -0.000782224 5 6 -0.000270292 -0.000293569 0.000003616 6 6 -0.000342984 -0.000055572 0.000465329 7 1 0.000013517 -0.000019928 -0.000102954 8 1 -0.000026366 0.000103933 -0.000252043 9 1 -0.000042686 -0.000096731 -0.000062085 10 1 -0.000002672 0.000053825 0.000091197 11 1 -0.000028120 -0.000099633 0.000029644 12 1 0.000054716 -0.000104847 0.000212685 13 1 -0.000173488 0.000271809 -0.000001190 14 1 -0.000049273 -0.000081328 0.000389589 15 1 0.000182568 0.000135860 0.000228779 16 1 0.000096690 0.000244599 -0.000295584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782224 RMS 0.000250026 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 = 0.28916 NET REACTION COORDINATE UP TO THIS POINT = 12.77597 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.114515 1.012070 -0.207717 2 6 0 1.398983 0.117249 0.438650 3 6 0 0.793922 -1.118521 -0.184239 4 6 0 -0.778806 -1.083820 -0.285007 5 6 0 -1.426264 0.067794 0.447109 6 6 0 -2.103663 1.028588 -0.144144 7 1 0 2.523386 1.872651 0.286766 8 1 0 1.218781 0.247135 1.491301 9 1 0 -1.317862 0.074524 1.517657 10 1 0 -2.232170 1.056278 -1.210716 11 1 0 -2.554482 1.829507 0.410413 12 1 0 2.318505 0.924839 -1.259422 13 1 0 1.090516 -1.983518 0.400793 14 1 0 1.201250 -1.252438 -1.179564 15 1 0 -1.059158 -1.029170 -1.330334 16 1 0 -1.173126 -2.017957 0.103315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315478 0.000000 3 C 2.506778 1.510370 0.000000 4 C 3.573520 2.590176 1.576335 0.000000 5 C 3.722577 2.825693 2.595221 1.510434 0.000000 6 C 4.218690 3.665885 3.606617 2.497470 1.315893 7 H 1.073447 2.090164 3.487119 4.469018 4.345452 8 H 2.067397 1.075833 2.202943 2.986146 2.849345 9 H 3.954381 2.923582 2.963012 2.209512 1.076044 10 H 4.461124 4.097249 3.865312 2.747585 2.091642 11 H 4.780149 4.308423 4.500699 3.481970 2.092333 12 H 1.074851 2.093124 2.766891 3.818053 4.203578 13 H 3.223726 2.123631 1.085565 2.184982 3.247185 14 H 2.628029 2.129262 1.083753 2.179286 3.360492 15 H 3.936894 3.238215 2.180693 1.083648 2.120707 16 H 4.481785 3.359658 2.181961 1.085769 2.128998 6 7 8 9 10 6 C 0.000000 7 H 4.723103 0.000000 8 H 3.784704 2.407322 0.000000 9 H 2.071064 4.416281 2.542646 0.000000 10 H 1.074643 5.052150 4.456980 3.040365 0.000000 11 H 1.073426 5.079557 4.231990 2.415613 1.824782 12 H 4.561817 1.825109 3.038939 4.653855 4.552833 13 H 4.424084 4.115356 2.486256 3.359049 4.783050 14 H 4.147002 3.696531 3.063094 3.921958 4.137573 15 H 2.594688 4.885713 3.844422 3.065310 2.395696 16 H 3.195086 5.369794 3.574684 2.529781 3.507018 11 12 13 14 15 11 H 0.000000 12 H 5.229988 0.000000 13 H 5.274966 3.566905 0.000000 14 H 5.111941 2.448503 1.744783 0.000000 15 H 3.665819 3.902791 2.920391 2.276406 0.000000 16 H 4.099444 4.765353 2.283365 2.805256 1.745291 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4878555 2.3059229 1.8334445 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 219.2391501515 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) = -231.683332549 A.U. after 10 cycles Convg = 0.9498D-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 2.02D+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= 3.86D-01 1.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.99D-03 1.51D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-05 8.80D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 5.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-10 3.10D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-15 9.30D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000450196 -0.000404582 -0.000569200 2 6 -0.000109578 0.000543513 -0.000110439 3 6 0.000124327 -0.000403782 0.000826263 4 6 0.000149549 0.000247919 -0.001040877 5 6 -0.000351869 -0.000452436 0.000021532 6 6 -0.000293751 -0.000015264 0.000603725 7 1 0.000001737 -0.000023172 -0.000138319 8 1 -0.000047847 0.000129165 -0.000245303 9 1 -0.000072305 -0.000140151 -0.000102494 10 1 0.000027128 0.000083293 0.000145516 11 1 -0.000033265 -0.000111964 0.000044930 12 1 0.000072822 -0.000123604 0.000182796 13 1 -0.000213932 0.000320179 0.000025274 14 1 -0.000046496 -0.000113006 0.000469247 15 1 0.000231213 0.000178181 0.000260753 16 1 0.000112070 0.000285710 -0.000373403 ------------------------------------------------------------------- Cartesian Forces: Max 0.001040877 RMS 0.000316951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29028 NET REACTION COORDINATE UP TO THIS POINT = 13.06625 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.121545 1.006800 -0.216394 2 6 0 1.396175 0.124885 0.436569 3 6 0 0.794482 -1.121021 -0.169203 4 6 0 -0.774909 -1.076252 -0.299544 5 6 0 -1.431611 0.060540 0.447448 6 6 0 -2.107388 1.028292 -0.134435 7 1 0 2.525859 1.875049 0.268370 8 1 0 1.203444 0.274425 1.484317 9 1 0 -1.332127 0.049963 1.518929 10 1 0 -2.226662 1.072087 -1.201564 11 1 0 -2.566060 1.818865 0.428459 12 1 0 2.338774 0.900982 -1.263718 13 1 0 1.073526 -1.973615 0.442186 14 1 0 1.218416 -1.282378 -1.153535 15 1 0 -1.034776 -0.993884 -1.348388 16 1 0 -1.180078 -2.018263 0.057665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315407 0.000000 3 C 2.508176 1.510389 0.000000 4 C 3.568678 2.588088 1.575431 0.000000 5 C 3.736444 2.828538 2.594578 1.510480 0.000000 6 C 4.229781 3.662941 3.611316 2.496370 1.315982 7 H 1.073463 2.089868 3.487918 4.464053 4.357302 8 H 2.066810 1.075771 2.201965 2.986699 2.839781 9 H 3.981800 2.936111 2.956934 2.210360 1.076141 10 H 4.458893 4.087251 3.873345 2.745284 2.091549 11 H 4.800930 4.309169 4.504817 3.481366 2.092617 12 H 1.074837 2.093274 2.769711 3.812363 4.224954 13 H 3.227219 2.123167 1.085624 2.184522 3.226999 14 H 2.633289 2.130826 1.083820 2.178334 3.374792 15 H 3.904677 3.216712 2.180097 1.083693 2.119981 16 H 4.486293 3.372496 2.180688 1.085884 2.129934 6 7 8 9 10 6 C 0.000000 7 H 4.727179 0.000000 8 H 3.761686 2.406097 0.000000 9 H 2.071659 4.447346 2.545722 0.000000 10 H 1.074666 5.039039 4.428978 3.040725 0.000000 11 H 1.073422 5.094745 4.208241 2.416760 1.824786 12 H 4.589100 1.825131 3.038626 4.684322 4.569064 13 H 4.411593 4.117243 2.481250 3.322862 4.782202 14 H 4.175971 3.701427 3.063026 3.927145 4.173054 15 H 2.591018 4.850031 3.826546 3.065867 2.389641 16 H 3.190345 5.379241 3.601795 2.536921 3.497321 11 12 13 14 15 11 H 0.000000 12 H 5.269096 0.000000 13 H 5.256394 3.574111 0.000000 14 H 5.142244 2.456502 1.745029 0.000000 15 H 3.662455 3.870210 2.934445 2.279928 0.000000 16 H 4.096582 4.759240 2.286609 2.785913 1.745695 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5057702 2.2984850 1.8309303 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 219.2153777667 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) = -231.683598191 A.U. after 10 cycles Convg = 0.6740D-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= 1.67D+01 2.02D+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= 3.84D-01 1.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-03 1.51D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-05 8.72D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 5.33D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-10 3.03D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-15 9.09D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000483796 -0.000453519 -0.000726811 2 6 -0.000171790 0.000631773 -0.000136167 3 6 0.000115572 -0.000456231 0.001089467 4 6 0.000235009 0.000359500 -0.001275434 5 6 -0.000442840 -0.000601140 0.000020975 6 6 -0.000257246 0.000005799 0.000748263 7 1 -0.000005043 -0.000023483 -0.000168722 8 1 -0.000065500 0.000157128 -0.000241949 9 1 -0.000100595 -0.000180381 -0.000128093 10 1 0.000053068 0.000110171 0.000184921 11 1 -0.000040845 -0.000124275 0.000063862 12 1 0.000089097 -0.000146479 0.000159692 13 1 -0.000242052 0.000343594 0.000062591 14 1 -0.000035840 -0.000142045 0.000517260 15 1 0.000267412 0.000216560 0.000262570 16 1 0.000117797 0.000303028 -0.000432425 ------------------------------------------------------------------- Cartesian Forces: Max 0.001275434 RMS 0.000383768 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 13.35676 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.127613 1.001642 -0.225253 2 6 0 1.393351 0.132277 0.434451 3 6 0 0.794652 -1.123395 -0.153920 4 6 0 -0.770577 -1.068611 -0.313925 5 6 0 -1.437046 0.052818 0.447582 6 6 0 -2.110099 1.028253 -0.124732 7 1 0 2.527378 1.877587 0.249360 8 1 0 1.188787 0.301185 1.476947 9 1 0 -1.347437 0.024086 1.519695 10 1 0 -2.219103 1.089083 -1.192137 11 1 0 -2.576707 1.808194 0.446405 12 1 0 2.357254 0.877515 -1.267903 13 1 0 1.055389 -1.962971 0.483112 14 1 0 1.234691 -1.312012 -1.126328 15 1 0 -1.009440 -0.958503 -1.365250 16 1 0 -1.185729 -2.017834 0.011639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315349 0.000000 3 C 2.509512 1.510408 0.000000 4 C 3.562767 2.585494 1.574339 0.000000 5 C 3.749635 2.831542 2.593406 1.510522 0.000000 6 C 4.238987 3.659183 3.614971 2.495386 1.316061 7 H 1.073476 2.089589 3.488677 4.458013 4.368722 8 H 2.066281 1.075720 2.201022 2.987084 2.831303 9 H 4.009542 2.949810 2.950634 2.211089 1.076234 10 H 4.453813 4.075671 3.880164 2.743197 2.091444 11 H 4.819987 4.309316 4.507845 3.480835 2.092887 12 H 1.074832 2.093442 2.772422 3.805365 4.244965 13 H 3.231157 2.122888 1.085672 2.183873 3.205760 14 H 2.638606 2.132411 1.083876 2.177232 3.387939 15 H 3.870770 3.194077 2.179279 1.083726 2.119429 16 H 4.489051 3.384287 2.179298 1.085987 2.130917 6 7 8 9 10 6 C 0.000000 7 H 4.729430 0.000000 8 H 3.738537 2.404961 0.000000 9 H 2.072231 4.479219 2.551675 0.000000 10 H 1.074679 5.022822 4.399831 3.041061 0.000000 11 H 1.073419 5.108359 4.184739 2.417870 1.824780 12 H 4.613763 1.825151 3.038367 4.714210 4.581872 13 H 4.397410 4.119621 2.476268 3.285799 4.779519 14 H 4.203291 3.706360 3.062932 3.931155 4.206933 15 H 2.587960 4.812427 3.807506 3.066371 2.384505 16 H 3.186173 5.386834 3.628126 2.543584 3.488534 11 12 13 14 15 11 H 0.000000 12 H 5.305562 0.000000 13 H 5.235949 3.581797 0.000000 14 H 5.170680 2.464594 1.745335 0.000000 15 H 3.659650 3.836022 2.947697 2.284333 0.000000 16 H 4.094183 4.751105 2.290831 2.766150 1.746162 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5224458 2.2923759 1.8292667 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 219.2084692654 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) = -231.683921271 A.U. after 10 cycles Convg = 0.5268D-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= 1.67D+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= 3.83D-01 1.07D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.99D-03 1.52D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-05 8.71D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 5.30D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-10 2.98D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.96D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-15 8.88D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.03 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 0.000520972 -0.000520115 -0.000869786 2 6 -0.000217991 0.000718866 -0.000163230 3 6 0.000091185 -0.000478812 0.001336677 4 6 0.000330167 0.000482251 -0.001479297 5 6 -0.000534928 -0.000743506 0.000007263 6 6 -0.000233185 0.000016719 0.000886069 7 1 -0.000008486 -0.000023893 -0.000196491 8 1 -0.000079414 0.000183876 -0.000243750 9 1 -0.000126826 -0.000217745 -0.000147563 10 1 0.000075298 0.000134710 0.000216461 11 1 -0.000049058 -0.000137638 0.000082036 12 1 0.000102972 -0.000170169 0.000144291 13 1 -0.000265211 0.000358127 0.000098838 14 1 -0.000025163 -0.000165769 0.000552278 15 1 0.000297131 0.000250336 0.000256120 16 1 0.000122537 0.000312763 -0.000479915 ------------------------------------------------------------------- Cartesian Forces: Max 0.001479297 RMS 0.000447370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 13.64733 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.133163 0.996423 -0.234210 2 6 0 1.390583 0.139483 0.432310 3 6 0 0.794443 -1.125494 -0.138516 4 6 0 -0.765843 -1.060844 -0.328081 5 6 0 -1.442611 0.044739 0.447460 6 6 0 -2.112249 1.028302 -0.115025 7 1 0 2.528509 1.880012 0.229845 8 1 0 1.174696 0.327556 1.469181 9 1 0 -1.363559 -0.002771 1.519831 10 1 0 -2.210261 1.106879 -1.182345 11 1 0 -2.586920 1.797307 0.464239 12 1 0 2.374594 0.854141 -1.271867 13 1 0 1.036274 -1.951568 0.523229 14 1 0 1.249990 -1.340962 -1.098182 15 1 0 -0.983374 -0.923225 -1.380826 16 1 0 -1.190016 -2.016575 -0.034411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315302 0.000000 3 C 2.510749 1.510428 0.000000 4 C 3.556036 2.582469 1.573088 0.000000 5 C 3.762517 2.834818 2.591761 1.510560 0.000000 6 C 4.247204 3.655052 3.617769 2.494541 1.316131 7 H 1.073487 2.089333 3.489376 4.451142 4.380111 8 H 2.065812 1.075677 2.200145 2.987221 2.823861 9 H 4.037587 2.964496 2.944078 2.211687 1.076330 10 H 4.447076 4.063132 3.886041 2.741374 2.091337 11 H 4.838225 4.309284 4.509955 3.480390 2.093136 12 H 1.074833 2.093617 2.774944 3.797399 4.264067 13 H 3.235356 2.122803 1.085719 2.183058 3.183685 14 H 2.643826 2.133984 1.083931 2.176029 3.399893 15 H 3.835698 3.170564 2.178274 1.083758 2.119075 16 H 4.490167 3.394982 2.177830 1.086089 2.131905 6 7 8 9 10 6 C 0.000000 7 H 4.730854 0.000000 8 H 3.715476 2.403931 0.000000 9 H 2.072777 4.511887 2.560160 0.000000 10 H 1.074687 5.004793 4.369881 3.041379 0.000000 11 H 1.073418 5.121464 4.161710 2.418919 1.824774 12 H 4.636849 1.825169 3.038155 4.743592 4.592688 13 H 4.381802 4.122359 2.471515 3.248110 4.775256 14 H 4.229026 3.711192 3.062837 3.933876 4.239380 15 H 2.585550 4.773439 3.787381 3.066853 2.380329 16 H 3.182498 5.392649 3.653437 2.549744 3.480606 11 12 13 14 15 11 H 0.000000 12 H 5.340435 0.000000 13 H 5.213931 3.589634 0.000000 14 H 5.197284 2.472525 1.745705 0.000000 15 H 3.657446 3.800901 2.960049 2.289608 0.000000 16 H 4.092149 4.741177 2.295987 2.746214 1.746697 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5389938 2.2869650 1.8281494 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 219.2133352579 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) = -231.684296560 A.U. after 10 cycles Convg = 0.6980D-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= 1.67D+01 2.00D+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= 3.83D-01 1.05D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.99D-03 1.53D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-05 8.73D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 5.26D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-10 2.98D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.94D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-15 8.65D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000561300 -0.000596333 -0.000995623 2 6 -0.000250471 0.000797763 -0.000188176 3 6 0.000055068 -0.000475958 0.001556698 4 6 0.000428796 0.000604564 -0.001647368 5 6 -0.000624845 -0.000876860 -0.000017807 6 6 -0.000219597 0.000019737 0.001010994 7 1 -0.000009385 -0.000025619 -0.000221924 8 1 -0.000089842 0.000207627 -0.000248799 9 1 -0.000150907 -0.000251680 -0.000165452 10 1 0.000094258 0.000156536 0.000244240 11 1 -0.000057246 -0.000151645 0.000097836 12 1 0.000114409 -0.000192955 0.000134524 13 1 -0.000285150 0.000369009 0.000129366 14 1 -0.000017056 -0.000182946 0.000579817 15 1 0.000321752 0.000278538 0.000249168 16 1 0.000128917 0.000320222 -0.000517495 ------------------------------------------------------------------- Cartesian Forces: Max 0.001647368 RMS 0.000505204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 13.93791 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.138450 0.991041 -0.243226 2 6 0 1.387910 0.146548 0.430157 3 6 0 0.793874 -1.127233 -0.123065 4 6 0 -0.760737 -1.052927 -0.341970 5 6 0 -1.448338 0.036360 0.447048 6 6 0 -2.114087 1.028352 -0.105298 7 1 0 2.529582 1.882178 0.209861 8 1 0 1.161102 0.353647 1.461013 9 1 0 -1.380389 -0.030448 1.519252 10 1 0 -2.200544 1.125286 -1.172113 11 1 0 -2.596979 1.786089 0.481963 12 1 0 2.391161 0.830660 -1.275551 13 1 0 1.016316 -1.939407 0.562346 14 1 0 1.264292 -1.369001 -1.069257 15 1 0 -0.956742 -0.888172 -1.395079 16 1 0 -1.192925 -2.014453 -0.080262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315266 0.000000 3 C 2.511854 1.510447 0.000000 4 C 3.548639 2.579071 1.571705 0.000000 5 C 3.775306 2.838438 2.589689 1.510592 0.000000 6 C 4.254937 3.650792 3.619821 2.493851 1.316190 7 H 1.073498 2.089105 3.489997 4.443598 4.391714 8 H 2.065408 1.075637 2.199355 2.987083 2.817441 9 H 4.065955 2.980089 2.937270 2.212143 1.076430 10 H 4.439338 4.049964 3.891130 2.739853 2.091233 11 H 4.856160 4.309307 4.511252 3.480038 2.093359 12 H 1.074839 2.093791 2.777210 3.788659 4.282524 13 H 3.239700 2.122914 1.085769 2.182098 3.160928 14 H 2.648826 2.135513 1.083986 2.174762 3.410657 15 H 3.799792 3.146352 2.177115 1.083790 2.118928 16 H 4.489723 3.404580 2.176318 1.086191 2.132868 6 7 8 9 10 6 C 0.000000 7 H 4.732019 0.000000 8 H 3.692618 2.403025 0.000000 9 H 2.073291 4.545384 2.571010 0.000000 10 H 1.074693 4.985662 4.339291 3.041681 0.000000 11 H 1.073418 5.134676 4.139276 2.419890 1.824771 12 H 4.658952 1.825185 3.037988 4.772527 4.602310 13 H 4.364947 4.125377 2.467116 3.209981 4.769579 14 H 4.253230 3.715814 3.062749 3.935281 4.270496 15 H 2.583805 4.733406 3.766250 3.067326 2.377136 16 H 3.179282 5.396755 3.677617 2.555359 3.473529 11 12 13 14 15 11 H 0.000000 12 H 5.374313 0.000000 13 H 5.190538 3.597407 0.000000 14 H 5.222097 2.480101 1.746134 0.000000 15 H 3.655864 3.765252 2.971458 2.295724 0.000000 16 H 4.090427 4.729594 2.302025 2.726286 1.747294 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5560670 2.2818929 1.8273971 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 219.2269430305 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) = -231.684717315 A.U. after 10 cycles Convg = 0.8514D-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= 1.67D+01 1.99D+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= 3.82D-01 1.04D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-03 1.54D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.53D-05 8.78D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 5.22D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.24D-10 2.98D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.91D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-15 8.40D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000603872 -0.000677348 -0.001101732 2 6 -0.000270330 0.000865888 -0.000209206 3 6 0.000010998 -0.000450273 0.001742588 4 6 0.000525379 0.000719433 -0.001776178 5 6 -0.000710447 -0.000997881 -0.000052670 6 6 -0.000214730 0.000016138 0.001119420 7 1 -0.000008094 -0.000029032 -0.000244718 8 1 -0.000096910 0.000227496 -0.000255495 9 1 -0.000172671 -0.000281435 -0.000183678 10 1 0.000110117 0.000175209 0.000270018 11 1 -0.000065019 -0.000165687 0.000110527 12 1 0.000123360 -0.000213830 0.000128895 13 1 -0.000301643 0.000377438 0.000152449 14 1 -0.000012120 -0.000193051 0.000600822 15 1 0.000340967 0.000300316 0.000243924 16 1 0.000137270 0.000326620 -0.000544965 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776178 RMS 0.000555376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 14.22851 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.143638 0.985426 -0.252278 2 6 0 1.385358 0.153512 0.428006 3 6 0 0.792966 -1.128551 -0.107615 4 6 0 -0.755293 -1.044854 -0.355565 5 6 0 -1.454254 0.027711 0.446318 6 6 0 -2.115767 1.028350 -0.095538 7 1 0 2.530818 1.883986 0.189423 8 1 0 1.147966 0.379541 1.452444 9 1 0 -1.397888 -0.058863 1.517884 10 1 0 -2.190194 1.144207 -1.161377 11 1 0 -2.607062 1.774466 0.499585 12 1 0 2.407183 0.806932 -1.278915 13 1 0 0.995643 -1.926505 0.600338 14 1 0 1.277603 -1.395968 -1.039688 15 1 0 -0.929692 -0.853450 -1.408001 16 1 0 -1.194461 -2.011469 -0.125737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315240 0.000000 3 C 2.512796 1.510465 0.000000 4 C 3.540693 2.575355 1.570220 0.000000 5 C 3.788150 2.842456 2.587235 1.510615 0.000000 6 C 4.262504 3.646549 3.621202 2.493327 1.316240 7 H 1.073508 2.088909 3.490522 4.435498 4.403697 8 H 2.065075 1.075601 2.198671 2.986669 2.812049 9 H 4.094681 2.996564 2.930243 2.212446 1.076534 10 H 4.431001 4.036358 3.895521 2.738660 2.091137 11 H 4.874119 4.309529 4.511806 3.479784 2.093551 12 H 1.074849 2.093959 2.779161 3.779278 4.300502 13 H 3.244101 2.123217 1.085821 2.181018 3.137623 14 H 2.653501 2.136966 1.084040 2.173470 3.420251 15 H 3.763312 3.121595 2.175829 1.083823 2.118988 16 H 4.487794 3.413099 2.174796 1.086294 2.133775 6 7 8 9 10 6 C 0.000000 7 H 4.733294 0.000000 8 H 3.670035 2.402261 0.000000 9 H 2.073769 4.579759 2.584154 0.000000 10 H 1.074697 4.965872 4.308142 3.041967 0.000000 11 H 1.073420 5.148398 4.117523 2.420770 1.824775 12 H 4.680437 1.825199 3.037864 4.801068 4.611231 13 H 4.346987 4.128615 2.463156 3.171588 4.762612 14 H 4.275944 3.720129 3.062672 3.935387 4.300338 15 H 2.582733 4.692595 3.744206 3.067797 2.374936 16 H 3.176511 5.399222 3.700614 2.560380 3.467322 11 12 13 14 15 11 H 0.000000 12 H 5.407573 0.000000 13 H 5.165929 3.604958 0.000000 14 H 5.245153 2.487157 1.746613 0.000000 15 H 3.654915 3.729379 2.981910 2.302635 0.000000 16 H 4.088982 4.716465 2.308887 2.706519 1.747944 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5740919 2.2769292 1.8268848 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 219.2471341108 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) = -231.685175769 A.U. after 10 cycles Convg = 0.9347D-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= 1.67D+01 1.96D+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= 3.82D-01 1.01D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-05 8.84D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 5.18D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-10 2.97D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-15 8.20D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000647808 -0.000759361 -0.001185959 2 6 -0.000278369 0.000922427 -0.000225434 3 6 -0.000037310 -0.000404413 0.001889698 4 6 0.000614780 0.000821720 -0.001863867 5 6 -0.000790078 -0.001103529 -0.000095381 6 6 -0.000217031 0.000007108 0.001208897 7 1 -0.000004840 -0.000034173 -0.000264426 8 1 -0.000100705 0.000243017 -0.000262764 9 1 -0.000191886 -0.000306292 -0.000202972 10 1 0.000122916 0.000190300 0.000294528 11 1 -0.000072055 -0.000179191 0.000119675 12 1 0.000129784 -0.000232083 0.000126529 13 1 -0.000313999 0.000383453 0.000167526 14 1 -0.000010274 -0.000196010 0.000615056 15 1 0.000354095 0.000315099 0.000240776 16 1 0.000147163 0.000331927 -0.000561882 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889698 RMS 0.000596571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 14.51910 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.602802 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00112 0.29064 3 -0.00424 0.58117 4 -0.00887 0.87171 5 -0.01443 1.16224 6 -0.02046 1.45276 7 -0.02660 1.74329 8 -0.03258 2.03382 9 -0.03821 2.32434 10 -0.04335 2.61482 11 -0.04790 2.90521 12 -0.05183 3.19548 13 -0.05519 3.48567 14 -0.05809 3.77592 15 -0.06060 4.06631 16 -0.06280 4.35681 17 -0.06473 4.64737 18 -0.06643 4.93796 19 -0.06792 5.22856 20 -0.06923 5.51916 21 -0.07039 5.80975 22 -0.07141 6.10033 23 -0.07231 6.39089 24 -0.07312 6.68144 25 -0.07384 6.97199 26 -0.07450 7.26255 27 -0.07511 7.55312 28 -0.07567 7.84371 29 -0.07619 8.13431 30 -0.07667 8.42493 31 -0.07712 8.71554 32 -0.07753 9.00616 33 -0.07791 9.29678 34 -0.07825 9.58739 35 -0.07857 9.87800 36 -0.07885 10.16861 37 -0.07910 10.45922 38 -0.07933 10.74983 39 -0.07952 11.04045 40 -0.07969 11.33105 41 -0.07984 11.62161 42 -0.07996 11.91182 43 -0.08006 12.20021 44 -0.08018 12.48681 45 -0.08033 12.77597 46 -0.08053 13.06625 47 -0.08080 13.35676 48 -0.08112 13.64733 49 -0.08150 13.93791 50 -0.08192 14.22851 51 -0.08237 14.51910 -------------------------------------------------------------------------- Total number of points: 50 Total number of gradient calculations: 51 Total number of Hessian calculations: 51 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.143638 0.985426 -0.252278 2 6 0 1.385358 0.153512 0.428006 3 6 0 0.792966 -1.128551 -0.107615 4 6 0 -0.755293 -1.044854 -0.355565 5 6 0 -1.454254 0.027711 0.446318 6 6 0 -2.115767 1.028350 -0.095538 7 1 0 2.530818 1.883986 0.189423 8 1 0 1.147966 0.379541 1.452444 9 1 0 -1.397888 -0.058863 1.517884 10 1 0 -2.190194 1.144207 -1.161377 11 1 0 -2.607062 1.774466 0.499585 12 1 0 2.407183 0.806932 -1.278915 13 1 0 0.995643 -1.926505 0.600338 14 1 0 1.277603 -1.395968 -1.039688 15 1 0 -0.929692 -0.853450 -1.408001 16 1 0 -1.194461 -2.011469 -0.125737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315240 0.000000 3 C 2.512796 1.510465 0.000000 4 C 3.540693 2.575355 1.570220 0.000000 5 C 3.788150 2.842456 2.587235 1.510615 0.000000 6 C 4.262504 3.646549 3.621202 2.493327 1.316240 7 H 1.073508 2.088909 3.490522 4.435498 4.403697 8 H 2.065075 1.075601 2.198671 2.986669 2.812049 9 H 4.094681 2.996564 2.930243 2.212446 1.076534 10 H 4.431001 4.036358 3.895521 2.738660 2.091137 11 H 4.874119 4.309529 4.511806 3.479784 2.093551 12 H 1.074849 2.093959 2.779161 3.779278 4.300502 13 H 3.244101 2.123217 1.085821 2.181018 3.137623 14 H 2.653501 2.136966 1.084040 2.173470 3.420251 15 H 3.763312 3.121595 2.175829 1.083823 2.118988 16 H 4.487794 3.413099 2.174796 1.086294 2.133775 6 7 8 9 10 6 C 0.000000 7 H 4.733294 0.000000 8 H 3.670035 2.402261 0.000000 9 H 2.073769 4.579759 2.584154 0.000000 10 H 1.074697 4.965872 4.308142 3.041967 0.000000 11 H 1.073420 5.148398 4.117523 2.420770 1.824775 12 H 4.680437 1.825199 3.037864 4.801068 4.611231 13 H 4.346987 4.128615 2.463156 3.171588 4.762612 14 H 4.275944 3.720129 3.062672 3.935387 4.300338 15 H 2.582733 4.692595 3.744206 3.067797 2.374936 16 H 3.176511 5.399222 3.700614 2.560380 3.467322 11 12 13 14 15 11 H 0.000000 12 H 5.407573 0.000000 13 H 5.165929 3.604958 0.000000 14 H 5.245153 2.487157 1.746613 0.000000 15 H 3.654915 3.729379 2.981910 2.302635 0.000000 16 H 4.088982 4.716465 2.308887 2.706519 1.747944 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5740919 2.2769292 1.8268848 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17087 -11.16912 -11.16883 -11.16847 -11.15514 Alpha occ. eigenvalues -- -11.15328 -1.09606 -1.04750 -0.97432 -0.86676 Alpha occ. eigenvalues -- -0.77332 -0.73458 -0.65908 -0.62475 -0.60735 Alpha occ. eigenvalues -- -0.58505 -0.55998 -0.52368 -0.49476 -0.48114 Alpha occ. eigenvalues -- -0.45759 -0.35930 -0.35726 Alpha virt. eigenvalues -- 0.18173 0.20621 0.27561 0.28135 0.31222 Alpha virt. eigenvalues -- 0.31681 0.32922 0.33771 0.35880 0.37768 Alpha virt. eigenvalues -- 0.40561 0.42378 0.45567 0.47275 0.56728 Alpha virt. eigenvalues -- 0.59420 0.62364 0.84119 0.93024 0.93441 Alpha virt. eigenvalues -- 0.95516 0.97054 1.01420 1.02560 1.05844 Alpha virt. eigenvalues -- 1.09007 1.09853 1.10647 1.12289 1.13295 Alpha virt. eigenvalues -- 1.18957 1.19940 1.28004 1.30728 1.34090 Alpha virt. eigenvalues -- 1.34736 1.35913 1.37987 1.40519 1.41616 Alpha virt. eigenvalues -- 1.42727 1.45893 1.59969 1.66262 1.71572 Alpha virt. eigenvalues -- 1.76038 1.84231 1.96376 2.17878 2.25067 Alpha virt. eigenvalues -- 2.60921 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.191714 0.547183 -0.078485 0.001577 -0.000440 -0.000209 2 C 0.547183 5.265861 0.270813 -0.073360 -0.014728 0.000709 3 C -0.078485 0.270813 5.451444 0.228782 -0.069224 0.000805 4 C 0.001577 -0.073360 0.228782 5.440699 0.274186 -0.081989 5 C -0.000440 -0.014728 -0.069224 0.274186 5.275968 0.548479 6 C -0.000209 0.000709 0.000805 -0.081989 0.548479 5.186172 7 H 0.396662 -0.051204 0.002588 -0.000068 0.000006 0.000004 8 H -0.041809 0.400113 -0.040968 -0.000284 0.001205 0.000059 9 H -0.000013 -0.000286 0.000486 -0.039576 0.398738 -0.040365 10 H -0.000006 0.000031 0.000027 -0.001921 -0.055062 0.400357 11 H 0.000007 0.000027 -0.000071 0.002736 -0.051076 0.395508 12 H 0.399865 -0.054966 -0.001765 0.000003 0.000019 -0.000008 13 H 0.001646 -0.049635 0.387960 -0.045688 0.001789 -0.000023 14 H 0.000783 -0.048559 0.392692 -0.038478 0.003113 -0.000051 15 H 0.000278 0.001968 -0.040463 0.394143 -0.052940 0.001344 16 H -0.000037 0.003547 -0.045100 0.385159 -0.049297 0.000891 7 8 9 10 11 12 1 C 0.396662 -0.041809 -0.000013 -0.000006 0.000007 0.399865 2 C -0.051204 0.400113 -0.000286 0.000031 0.000027 -0.054966 3 C 0.002588 -0.040968 0.000486 0.000027 -0.000071 -0.001765 4 C -0.000068 -0.000284 -0.039576 -0.001921 0.002736 0.000003 5 C 0.000006 0.001205 0.398738 -0.055062 -0.051076 0.000019 6 C 0.000004 0.000059 -0.040365 0.400357 0.395508 -0.000008 7 H 0.467539 -0.002218 -0.000001 0.000000 0.000000 -0.021873 8 H -0.002218 0.459787 0.000686 0.000002 0.000000 0.002358 9 H -0.000001 0.000686 0.460392 0.002290 -0.001973 0.000001 10 H 0.000000 0.000002 0.002290 0.468807 -0.021722 0.000000 11 H 0.000000 0.000000 -0.001973 -0.021722 0.468403 0.000000 12 H -0.021873 0.002358 0.000001 0.000000 0.000000 0.472873 13 H -0.000064 -0.001093 0.000315 0.000000 0.000001 0.000040 14 H 0.000041 0.002200 -0.000013 -0.000003 0.000001 0.002181 15 H 0.000000 -0.000004 0.002252 0.002568 0.000086 0.000004 16 H 0.000000 -0.000005 -0.000441 0.000082 -0.000067 -0.000001 13 14 15 16 1 C 0.001646 0.000783 0.000278 -0.000037 2 C -0.049635 -0.048559 0.001968 0.003547 3 C 0.387960 0.392692 -0.040463 -0.045100 4 C -0.045688 -0.038478 0.394143 0.385159 5 C 0.001789 0.003113 -0.052940 -0.049297 6 C -0.000023 -0.000051 0.001344 0.000891 7 H -0.000064 0.000041 0.000000 0.000000 8 H -0.001093 0.002200 -0.000004 -0.000005 9 H 0.000315 -0.000013 0.002252 -0.000441 10 H 0.000000 -0.000003 0.002568 0.000082 11 H 0.000001 0.000001 0.000086 -0.000067 12 H 0.000040 0.002181 0.000004 -0.000001 13 H 0.510949 -0.023890 0.002548 -0.003244 14 H -0.023890 0.490175 -0.004096 0.000982 15 H 0.002548 -0.004096 0.495369 -0.023628 16 H -0.003244 0.000982 -0.023628 0.508973 Mulliken atomic charges: 1 1 C -0.418717 2 C -0.197514 3 C -0.459522 4 C -0.445921 5 C -0.210738 6 C -0.411684 7 H 0.208588 8 H 0.219969 9 H 0.217510 10 H 0.204551 11 H 0.208142 12 H 0.201269 13 H 0.218390 14 H 0.222924 15 H 0.220571 16 H 0.222184 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008860 2 C 0.022455 3 C -0.018208 4 C -0.003167 5 C 0.006772 6 C 0.001008 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.131576 2 C 0.014510 3 C 0.103717 4 C 0.101664 5 C 0.009702 6 C -0.130464 7 H 0.031542 8 H 0.015831 9 H 0.017787 10 H 0.036219 11 H 0.032815 12 H 0.033586 13 H -0.034335 14 H -0.032232 15 H -0.026666 16 H -0.042101 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.066447 2 C 0.030342 3 C 0.037150 4 C 0.032896 5 C 0.027489 6 C -0.061430 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): = 723.0715 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0604 Y= -0.3380 Z= 0.0530 Tot= 0.3474 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7726 YY= -38.1778 ZZ= -36.4731 XY= -0.1690 XZ= -0.7004 YZ= 0.2408 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9648 YY= 0.6300 ZZ= 2.3348 XY= -0.1690 XZ= -0.7004 YZ= 0.2408 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1979 YYY= -0.1269 ZZZ= 0.7413 XYY= -0.2116 XXY= 7.5476 XXZ= -2.8758 XZZ= -0.3465 YZZ= 0.7153 YYZ= 1.7231 XYZ= 0.4443 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -685.4466 YYYY= -257.4508 ZZZZ= -94.9273 XXXY= -1.0734 XXXZ= -2.1555 YYYX= 2.9886 YYYZ= -5.0256 ZZZX= 3.8755 ZZZY= -5.9352 XXYY= -134.6420 XXZZ= -116.5024 YYZZ= -60.1120 XXYZ= -0.6947 YYXZ= 2.1282 ZZXY= -1.5245 N-N= 2.192471341108D+02 E-N=-9.767538875192D+02 KE= 2.312656500895D+02 Exact polarizability: 55.175 -0.877 60.927 -3.791 -4.414 52.100 Approx polarizability: 40.224 -0.598 51.943 -3.344 -6.132 48.766 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000647808 -0.000759361 -0.001185959 2 6 -0.000278369 0.000922427 -0.000225434 3 6 -0.000037310 -0.000404413 0.001889698 4 6 0.000614780 0.000821720 -0.001863867 5 6 -0.000790078 -0.001103529 -0.000095381 6 6 -0.000217031 0.000007108 0.001208897 7 1 -0.000004840 -0.000034173 -0.000264426 8 1 -0.000100705 0.000243017 -0.000262764 9 1 -0.000191886 -0.000306292 -0.000202972 10 1 0.000122916 0.000190300 0.000294528 11 1 -0.000072055 -0.000179191 0.000119675 12 1 0.000129784 -0.000232083 0.000126529 13 1 -0.000313999 0.000383453 0.000167526 14 1 -0.000010274 -0.000196010 0.000615056 15 1 0.000354095 0.000315099 0.000240776 16 1 0.000147163 0.000331927 -0.000561882 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889698 RMS 0.000596571 This type of calculation cannot be archived. One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 0 hours 6 minutes 48.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 13:45:45 2013.