Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/67013/Gau-27217.inp -scrdir=/home/scan-user-1/run/67013/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 27218. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 27-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3018201.cx1b/rwf --------------------------------------------------------- # irc=(maxpoints=100,calcall) rhf/3-21g geom=connectivity --------------------------------------------------------- 1/10=4,18=10,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=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=4,18=10,42=100,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=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=4,18=10,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.06967 1.20651 -0.17824 C 1.3901 -0.00001 0.41364 C 1.06997 -1.2065 -0.17826 C -1.06997 -1.2065 -0.17826 C -1.3901 -0.00001 0.41364 C -1.06967 1.20651 -0.17824 H 1.2768 2.12378 0.34051 H 1.56802 -0.00001 1.47519 H -1.56802 -0.00001 1.47519 H -1.09572 1.28144 -1.24952 H -1.2768 2.12378 0.3405 H 1.09572 1.28144 -1.24952 H 1.27685 -2.12379 0.34054 H 1.09573 -1.28145 -1.24955 H -1.09573 -1.28145 -1.24955 H -1.27685 -2.12379 0.34054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069666 1.206511 -0.178241 2 6 0 1.390097 -0.000011 0.413636 3 6 0 1.069971 -1.206496 -0.178256 4 6 0 -1.069971 -1.206496 -0.178256 5 6 0 -1.390097 -0.000011 0.413636 6 6 0 -1.069666 1.206511 -0.178242 7 1 0 1.276801 2.123783 0.340506 8 1 0 1.568017 -0.000012 1.475188 9 1 0 -1.568017 -0.000011 1.475188 10 1 0 -1.095719 1.281443 -1.249521 11 1 0 -1.276800 2.123783 0.340505 12 1 0 1.095720 1.281443 -1.249520 13 1 0 1.276849 -2.123791 0.340544 14 1 0 1.095734 -1.281448 -1.249547 15 1 0 -1.095735 -1.281449 -1.249546 16 1 0 -1.276849 -2.123790 0.340545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381553 0.000000 3 C 2.413008 1.381457 0.000000 4 C 3.225004 2.803190 2.139942 0.000000 5 C 2.802935 2.780193 2.803190 1.381457 0.000000 6 C 2.139332 2.802935 3.225004 2.413008 1.381553 7 H 1.073960 2.128071 3.376781 4.106971 3.410013 8 H 2.106628 1.076359 2.106545 3.338931 3.142822 9 H 3.338697 3.142822 3.338932 2.106545 1.076359 10 H 2.417054 3.253843 3.468092 2.708895 2.120111 11 H 2.572235 3.410013 4.106971 3.376781 2.128071 12 H 1.074212 2.120111 2.708895 3.468093 3.253843 13 H 3.376829 2.128053 1.073956 2.572576 3.410042 14 H 2.708933 2.120119 1.074218 2.417346 3.253861 15 H 3.467939 3.253861 2.417346 1.074218 2.120119 16 H 4.106846 3.410041 2.572576 1.073956 2.128053 6 7 8 9 10 6 C 0.000000 7 H 2.572235 0.000000 8 H 3.338697 2.425452 0.000000 9 H 2.106628 3.727063 3.136035 0.000000 10 H 1.074212 2.977679 4.020156 3.047824 0.000000 11 H 1.073960 2.553601 3.727063 2.425452 1.808455 12 H 2.417054 1.808455 3.047824 4.020156 2.191439 13 H 4.106846 4.247574 2.425414 3.727080 4.444435 14 H 3.467938 3.762533 3.047837 4.020178 3.372074 15 H 2.708933 4.444411 4.020178 3.047837 2.562892 16 H 3.376829 4.956108 3.727079 2.425414 3.762543 11 12 13 14 15 11 H 0.000000 12 H 2.977678 0.000000 13 H 4.956109 3.762544 0.000000 14 H 4.444411 2.562892 1.808516 0.000000 15 H 3.762533 3.372075 2.977764 2.191469 0.000000 16 H 4.247574 4.444436 2.553698 2.977765 1.808516 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5346648 3.7587158 2.3798716 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 228.8263140336 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) = -231.602802304 A.U. after 11 cycles Convg = 0.9688D-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 4.03D+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= 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= 7.80D-12 5.91D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-14 3.96D-08. 1 vectors produced by pass 8 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-16 1.98D-09. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16954 -11.16898 -11.16865 -11.16837 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09236 -1.03907 -0.94471 -0.87856 Alpha occ. eigenvalues -- -0.77585 -0.72505 -0.66469 -0.62736 -0.61208 Alpha occ. eigenvalues -- -0.56346 -0.54062 -0.52289 -0.50442 -0.48519 Alpha occ. eigenvalues -- -0.47658 -0.31360 -0.29210 Alpha virt. eigenvalues -- 0.14555 0.17076 0.26440 0.28745 0.30574 Alpha virt. eigenvalues -- 0.31830 0.34074 0.35699 0.37646 0.38696 Alpha virt. eigenvalues -- 0.38920 0.42534 0.43028 0.48099 0.53546 Alpha virt. eigenvalues -- 0.59315 0.63307 0.84098 0.87188 0.96809 Alpha virt. eigenvalues -- 0.96901 0.98639 1.00491 1.01020 1.07040 Alpha virt. eigenvalues -- 1.08303 1.09486 1.12999 1.16162 1.18664 Alpha virt. eigenvalues -- 1.25679 1.25773 1.31741 1.32584 1.32648 Alpha virt. eigenvalues -- 1.36832 1.37304 1.37345 1.40822 1.41338 Alpha virt. eigenvalues -- 1.43864 1.46665 1.47388 1.61235 1.78579 Alpha virt. eigenvalues -- 1.84845 1.86667 1.97403 2.11018 2.63448 Alpha virt. eigenvalues -- 2.69527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342182 0.439045 -0.105731 -0.019995 -0.033014 0.081393 2 C 0.439045 5.281824 0.439368 -0.032972 -0.085921 -0.033014 3 C -0.105731 0.439368 5.342097 0.080987 -0.032972 -0.019995 4 C -0.019995 -0.032972 0.080987 5.342097 0.439368 -0.105731 5 C -0.033014 -0.085921 -0.032972 0.439368 5.281824 0.439045 6 C 0.081393 -0.033014 -0.019995 -0.105731 0.439045 5.342182 7 H 0.392450 -0.044235 0.003247 0.000120 0.000417 -0.009492 8 H -0.043493 0.407765 -0.043494 0.000473 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000473 -0.043494 0.407765 -0.043493 10 H -0.016338 -0.000075 0.000333 0.000909 -0.054286 0.395164 11 H -0.009492 0.000417 0.000120 0.003247 -0.044235 0.392450 12 H 0.395164 -0.054285 0.000909 0.000333 -0.000075 -0.016338 13 H 0.003246 -0.044239 0.392458 -0.009464 0.000417 0.000120 14 H 0.000908 -0.054287 0.395180 -0.016308 -0.000077 0.000332 15 H 0.000332 -0.000077 -0.016308 0.395180 -0.054287 0.000908 16 H 0.000120 0.000417 -0.009464 0.392458 -0.044239 0.003246 7 8 9 10 11 12 1 C 0.392450 -0.043493 0.000474 -0.016338 -0.009492 0.395164 2 C -0.044235 0.407765 -0.000293 -0.000075 0.000417 -0.054285 3 C 0.003247 -0.043494 0.000473 0.000333 0.000120 0.000909 4 C 0.000120 0.000473 -0.043494 0.000909 0.003247 0.000333 5 C 0.000417 -0.000293 0.407765 -0.054286 -0.044235 -0.000075 6 C -0.009492 0.000474 -0.043493 0.395164 0.392450 -0.016338 7 H 0.468392 -0.002375 -0.000007 0.000228 -0.000082 -0.023498 8 H -0.002375 0.469806 0.000041 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000041 0.469806 0.002375 -0.002375 -0.000006 10 H 0.000228 -0.000006 0.002375 0.477481 -0.023498 -0.001583 11 H -0.000082 -0.000007 -0.002375 -0.023498 0.468392 0.000228 12 H -0.023498 0.002375 -0.000006 -0.001583 0.000228 0.477481 13 H -0.000059 -0.002374 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000070 -0.000004 0.001742 15 H -0.000004 -0.000006 0.002375 0.001742 -0.000029 -0.000070 16 H -0.000001 -0.000007 -0.002374 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000908 0.000332 0.000120 2 C -0.044239 -0.054287 -0.000077 0.000417 3 C 0.392458 0.395180 -0.016308 -0.009464 4 C -0.009464 -0.016308 0.395180 0.392458 5 C 0.000417 -0.000077 -0.054287 -0.044239 6 C 0.000120 0.000332 0.000908 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002374 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002374 10 H -0.000004 -0.000070 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001742 -0.000070 -0.000004 13 H 0.468364 -0.023499 0.000227 -0.000081 14 H -0.023499 0.477456 -0.001582 0.000227 15 H 0.000227 -0.001582 0.477456 -0.023499 16 H -0.000081 0.000227 -0.023499 0.468364 Mulliken atomic charges: 1 1 C -0.427253 2 C -0.219438 3 C -0.427207 4 C -0.427207 5 C -0.219438 6 C -0.427253 7 H 0.214926 8 H 0.208746 9 H 0.208746 10 H 0.217657 11 H 0.214926 12 H 0.217657 13 H 0.214926 14 H 0.217643 15 H 0.217643 16 H 0.214926 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005330 2 C -0.010692 3 C 0.005362 4 C 0.005362 5 C -0.010692 6 C 0.005330 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064608 2 C -0.169080 3 C 0.064446 4 C 0.064446 5 C -0.169080 6 C 0.064608 7 H 0.004853 8 H 0.022885 9 H 0.022885 10 H 0.003630 11 H 0.004853 12 H 0.003630 13 H 0.004958 14 H 0.003700 15 H 0.003700 16 H 0.004958 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073091 2 C -0.146195 3 C 0.073105 4 C 0.073104 5 C -0.146195 6 C 0.073091 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): = 587.8421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= -0.1586 Tot= 0.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8171 YY= -35.7155 ZZ= -36.1457 XY= 0.0000 XZ= 0.0000 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9244 YY= 3.1773 ZZ= 2.7471 XY= 0.0000 XZ= 0.0000 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0041 ZZZ= -1.4153 XYY= 0.0000 XXY= 0.0033 XXZ= 2.2605 XZZ= 0.0000 YZZ= -0.0008 YYZ= 1.4168 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1932 YYYY= -307.8502 ZZZZ= -89.1195 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= 0.0000 ZZZY= 0.0009 XXYY= -116.4634 XXZZ= -75.9972 YYZZ= -68.2308 XXYZ= 0.0003 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288263140336D+02 E-N=-9.959979065903D+02 KE= 2.312132793092D+02 Exact polarizability: 63.747 0.000 74.233 0.000 0.007 50.327 Approx polarizability: 59.571 0.000 74.149 0.000 0.011 47.587 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005383 0.000011189 0.000001573 2 6 -0.000080369 -0.000073740 0.000009577 3 6 0.000132874 0.000056978 0.000029238 4 6 -0.000132860 0.000056974 0.000029238 5 6 0.000080355 -0.000073733 0.000009581 6 6 0.000005373 0.000011188 0.000001582 7 1 -0.000042134 0.000001633 -0.000001467 8 1 0.000000949 0.000000677 0.000012366 9 1 -0.000000938 0.000000678 0.000012364 10 1 -0.000011843 -0.000009601 -0.000029824 11 1 0.000042138 0.000001626 -0.000001465 12 1 0.000011846 -0.000009605 -0.000029822 13 1 -0.000038842 0.000000136 -0.000002640 14 1 -0.000005623 0.000012732 -0.000018828 15 1 0.000005628 0.000012738 -0.000018829 16 1 0.000038829 0.000000130 -0.000002643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132874 RMS 0.000040321 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 0.2906 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 1.048698 1.209684 -0.188175 2 6 0 1.390095 -0.006569 0.405349 3 6 0 1.090929 -1.203326 -0.184901 4 6 0 -1.090929 -1.203326 -0.184900 5 6 0 -1.390095 -0.006568 0.405349 6 6 0 -1.048697 1.209685 -0.188176 7 1 0 1.275801 2.123145 0.330474 8 1 0 1.568023 -0.002842 1.466900 9 1 0 -1.568023 -0.002841 1.466900 10 1 0 -1.110021 1.284753 -1.259362 11 1 0 -1.275801 2.123146 0.330473 12 1 0 1.110022 1.284753 -1.259362 13 1 0 1.277857 -2.124426 0.333994 14 1 0 1.081433 -1.278138 -1.256275 15 1 0 -1.081434 -1.278138 -1.256275 16 1 0 -1.277858 -2.124425 0.333995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395741 0.000000 3 C 2.413382 1.367524 0.000000 4 C 3.225001 2.817108 2.181858 0.000000 5 C 2.789131 2.780189 2.817108 1.367524 0.000000 6 C 2.097396 2.789131 3.225001 2.413382 1.395741 7 H 1.074701 2.134092 3.371231 4.114903 3.412958 8 H 2.116410 1.076366 2.096956 3.352555 3.142827 9 H 3.325165 3.142827 3.352556 2.096956 1.076366 10 H 2.411046 3.269457 3.491301 2.710234 2.125374 11 H 2.550824 3.412959 4.114904 3.371231 2.134092 12 H 1.075563 2.125374 2.710234 3.491302 3.269457 13 H 3.382524 2.122029 1.073601 2.593998 3.407107 14 H 2.707613 2.114983 1.074025 2.423345 3.238261 15 H 3.444933 3.238261 2.423344 1.074025 2.114983 16 H 4.099001 3.407107 2.593998 1.073601 2.122029 6 7 8 9 10 6 C 0.000000 7 H 2.550824 0.000000 8 H 3.325165 2.428308 0.000000 9 H 2.116410 3.728085 3.136045 0.000000 10 H 1.075563 2.987077 4.032657 3.049618 0.000000 11 H 1.074701 2.551602 3.728086 2.428308 1.804982 12 H 2.411046 1.804982 3.049618 4.032657 2.220042 13 H 4.099002 4.247573 2.422559 3.726075 4.456820 14 H 3.444932 3.758228 3.046117 4.007703 3.372075 15 H 2.707614 4.432049 4.007703 3.046117 2.563053 16 H 3.382524 4.956112 3.726074 2.422558 3.766889 11 12 13 14 15 11 H 0.000000 12 H 2.987076 0.000000 13 H 4.956112 3.766889 0.000000 14 H 4.432048 2.563053 1.812110 0.000000 15 H 3.758228 3.372077 2.968402 2.162867 0.000000 16 H 4.247573 4.456821 2.555715 2.968403 1.812110 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5345883 3.7581264 2.3796017 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 228.8233619546 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) = -231.603923435 A.U. after 11 cycles Convg = 0.4493D-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= 2.91D+01 3.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D+00 2.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.77D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-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 7.63D-06. 27 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 2.46D-08. Inverted reduced A of dimension 318 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 -0.012691426 0.002287225 -0.001550117 2 6 -0.000177767 -0.003620834 0.000576875 3 6 0.012057025 0.001202135 0.000275342 4 6 -0.012057010 0.001202135 0.000275345 5 6 0.000177751 -0.003620828 0.000576881 6 6 0.012691416 0.002287218 -0.001550103 7 1 -0.000093274 -0.000130129 -0.000123362 8 1 0.000103632 -0.000136776 -0.000000454 9 1 -0.000103621 -0.000136775 -0.000000456 10 1 -0.000694584 0.000131704 0.000310050 11 1 0.000093277 -0.000130137 -0.000123361 12 1 0.000694587 0.000131700 0.000310053 13 1 0.000080502 0.000067793 0.000034619 14 1 -0.000646340 0.000198887 0.000477037 15 1 0.000646346 0.000198893 0.000477035 16 1 -0.000080516 0.000067787 0.000034616 ------------------------------------------------------------------- Cartesian Forces: Max 0.012691426 RMS 0.003710555 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 0.29057 # 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 1.026901 1.213200 -0.190152 2 6 0 1.389662 -0.012747 0.406026 3 6 0 1.111246 -1.200874 -0.183743 4 6 0 -1.111247 -1.200874 -0.183742 5 6 0 -1.389662 -0.012747 0.406026 6 6 0 -1.026900 1.213200 -0.190153 7 1 0 1.274127 2.122330 0.328503 8 1 0 1.569702 -0.005456 1.467122 9 1 0 -1.569702 -0.005455 1.467122 10 1 0 -1.123867 1.287893 -1.259701 11 1 0 -1.274127 2.122331 0.328502 12 1 0 1.123868 1.287893 -1.259701 13 1 0 1.280268 -2.124978 0.335197 14 1 0 1.068215 -1.274776 -1.253700 15 1 0 -1.068215 -1.274776 -1.253700 16 1 0 -1.280269 -2.124977 0.335198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410663 0.000000 3 C 2.415556 1.355356 0.000000 4 C 3.224820 2.830904 2.222492 0.000000 5 C 2.774554 2.779325 2.830904 1.355356 0.000000 6 C 2.053801 2.774554 3.224820 2.415556 1.410663 7 H 1.075473 2.139606 3.366395 4.122631 3.414724 8 H 2.127513 1.076286 2.089153 3.367768 3.143853 9 H 3.312706 3.143853 3.367768 2.089153 1.076286 10 H 2.403188 3.283921 3.513883 2.711421 2.130013 11 H 2.527894 3.414724 4.122631 3.366395 2.139606 12 H 1.076529 2.130013 2.711421 3.513884 3.283922 13 H 3.388748 2.116247 1.073235 2.615838 3.405153 14 H 2.706079 2.109677 1.073369 2.429058 3.223130 15 H 3.422086 3.223130 2.429058 1.073369 2.109677 16 H 4.091754 3.405153 2.615838 1.073235 2.116247 6 7 8 9 10 6 C 0.000000 7 H 2.527894 0.000000 8 H 3.312706 2.431315 0.000000 9 H 2.127513 3.729784 3.139404 0.000000 10 H 1.076529 2.994838 4.045198 3.050751 0.000000 11 H 1.075473 2.548254 3.729785 2.431315 1.800348 12 H 2.403188 1.800348 3.050751 4.045198 2.247734 13 H 4.091754 4.247318 2.420207 3.727729 4.468920 14 H 3.422085 3.753145 3.043934 3.996580 3.372318 15 H 2.706079 4.419306 3.996580 3.043934 2.563280 16 H 3.388748 4.956269 3.727728 2.420207 3.770391 11 12 13 14 15 11 H 0.000000 12 H 2.994837 0.000000 13 H 4.956270 3.770391 0.000000 14 H 4.419305 2.563280 1.814498 0.000000 15 H 3.753145 3.372319 2.960204 2.136430 0.000000 16 H 4.247318 4.468921 2.560537 2.960205 1.814498 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5316405 3.7585015 2.3791169 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 228.8098274204 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) = -231.607049160 A.U. after 10 cycles Convg = 0.9462D-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 7.83D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-12 3.79D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-14 2.69D-08. Inverted reduced A of dimension 315 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 -0.023701645 0.003737271 -0.002416668 2 6 -0.000462941 -0.005737745 0.001028552 3 6 0.021533368 0.001806396 0.000595798 4 6 -0.021533367 0.001806409 0.000595795 5 6 0.000462939 -0.005737747 0.001028558 6 6 0.023701645 0.003737262 -0.002416652 7 1 -0.000230102 -0.000173065 -0.000195729 8 1 0.000218065 -0.000223544 -0.000001684 9 1 -0.000218063 -0.000223545 -0.000001683 10 1 -0.001118691 0.000266747 0.000358006 11 1 0.000230101 -0.000173065 -0.000195727 12 1 0.001118691 0.000266745 0.000358006 13 1 0.000396972 0.000018838 0.000057849 14 1 -0.001072866 0.000305102 0.000573866 15 1 0.001072869 0.000305104 0.000573867 16 1 -0.000396974 0.000018836 0.000057847 ------------------------------------------------------------------- Cartesian Forces: Max 0.023701645 RMS 0.006728291 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 = 0.29047 NET REACTION COORDINATE UP TO THIS POINT = 0.58104 # 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 1.004413 1.216566 -0.192103 2 6 0 1.389096 -0.018033 0.406934 3 6 0 1.131285 -1.199145 -0.182936 4 6 0 -1.131285 -1.199145 -0.182935 5 6 0 -1.389096 -0.018032 0.406934 6 6 0 -1.004413 1.216566 -0.192103 7 1 0 1.270942 2.121224 0.326673 8 1 0 1.572469 -0.007572 1.467298 9 1 0 -1.572469 -0.007571 1.467298 10 1 0 -1.135828 1.291001 -1.258990 11 1 0 -1.270941 2.121224 0.326672 12 1 0 1.135829 1.291002 -1.258989 13 1 0 1.285900 -2.125536 0.335916 14 1 0 1.056632 -1.271835 -1.250664 15 1 0 -1.056633 -1.271835 -1.250663 16 1 0 -1.285901 -2.125536 0.335917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425152 0.000000 3 C 2.419058 1.345154 0.000000 4 C 3.224430 2.845223 2.262570 0.000000 5 C 2.758979 2.778193 2.845223 1.345154 0.000000 6 C 2.008826 2.758979 3.224430 2.419058 1.425152 7 H 1.076369 2.144019 3.362150 4.129799 3.414478 8 H 2.138881 1.076154 2.082729 3.384287 3.145687 9 H 3.300370 3.145687 3.384287 2.082729 1.076154 10 H 2.392576 3.296075 3.535325 2.712701 2.133779 11 H 2.502953 3.414478 4.129799 3.362150 2.144019 12 H 1.077524 2.133779 2.712701 3.535326 3.296076 13 H 3.395245 2.111224 1.072993 2.640112 3.406204 14 H 2.704702 2.104800 1.072800 2.435633 3.209554 15 H 3.400088 3.209554 2.435633 1.072800 2.104800 16 H 4.085828 3.406204 2.640112 1.072993 2.111224 6 7 8 9 10 6 C 0.000000 7 H 2.502953 0.000000 8 H 3.300370 2.433868 0.000000 9 H 2.138881 3.730653 3.144937 0.000000 10 H 1.077524 2.999355 4.056329 3.051162 0.000000 11 H 1.076369 2.541883 3.730654 2.433868 1.794951 12 H 2.392576 1.794951 3.051162 4.056329 2.271656 13 H 4.085828 4.246796 2.418247 3.733105 4.481208 14 H 3.400087 3.747901 3.041671 3.987210 3.372696 15 H 2.704703 4.406636 3.987210 3.041671 2.564073 16 H 3.395245 4.957065 3.733104 2.418247 3.773457 11 12 13 14 15 11 H 0.000000 12 H 2.999355 0.000000 13 H 4.957065 3.773457 0.000000 14 H 4.406635 2.564073 1.816207 0.000000 15 H 3.747901 3.372697 2.955250 2.113265 0.000000 16 H 4.246796 4.481208 2.571801 2.955250 1.816207 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5273293 3.7588918 2.3782271 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 228.7913765864 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) = -231.611675241 A.U. after 11 cycles Convg = 0.3628D-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. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-12 4.34D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-14 3.17D-08. Inverted reduced A of dimension 312 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 -0.031720404 0.004494821 -0.002931871 2 6 -0.000974732 -0.006296843 0.001598086 3 6 0.027736890 0.001581234 0.000466870 4 6 -0.027736889 0.001581248 0.000466871 5 6 0.000974729 -0.006296844 0.001598094 6 6 0.031720404 0.004494810 -0.002931852 7 1 -0.000547506 -0.000209162 -0.000226656 8 1 0.000390469 -0.000217223 0.000008269 9 1 -0.000390467 -0.000217223 0.000008270 10 1 -0.001206713 0.000340227 0.000419259 11 1 0.000547505 -0.000209162 -0.000226655 12 1 0.001206714 0.000340226 0.000419259 13 1 0.000890180 -0.000033171 0.000029185 14 1 -0.001183417 0.000340116 0.000636845 15 1 0.001183420 0.000340117 0.000636845 16 1 -0.000890183 -0.000033171 0.000029183 ------------------------------------------------------------------- Cartesian Forces: Max 0.031720404 RMS 0.008792158 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 = 0.29047 NET REACTION COORDINATE UP TO THIS POINT = 0.87151 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981390 1.219614 -0.193978 2 6 0 1.388248 -0.022309 0.408075 3 6 0 1.151091 -1.198092 -0.182498 4 6 0 -1.151091 -1.198092 -0.182498 5 6 0 -1.388248 -0.022308 0.408075 6 6 0 -0.981390 1.219614 -0.193979 7 1 0 1.265263 2.119953 0.325056 8 1 0 1.576166 -0.008965 1.467468 9 1 0 -1.576166 -0.008964 1.467468 10 1 0 -1.145290 1.293933 -1.257404 11 1 0 -1.265262 2.119954 0.325055 12 1 0 1.145291 1.293933 -1.257404 13 1 0 1.295157 -2.126195 0.336042 14 1 0 1.047227 -1.269364 -1.247402 15 1 0 -1.047228 -1.269364 -1.247402 16 1 0 -1.295158 -2.126194 0.336043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438879 0.000000 3 C 2.423681 1.336970 0.000000 4 C 3.223804 2.859981 2.302182 0.000000 5 C 2.742266 2.776497 2.859981 1.336970 0.000000 6 C 1.962780 2.742266 3.223803 2.423682 1.438879 7 H 1.077307 2.147394 3.358582 4.135916 3.411348 8 H 2.150248 1.076012 2.077763 3.402108 3.148053 9 H 3.287993 3.148053 3.402108 2.077763 1.076012 10 H 2.378900 3.305319 3.555134 2.713972 2.136666 11 H 2.475369 3.411348 4.135916 3.358582 2.147394 12 H 1.078546 2.136666 2.713972 3.555135 3.305319 13 H 3.402030 2.107176 1.072853 2.667282 3.410600 14 H 2.703525 2.100488 1.072328 2.443707 3.198014 15 H 3.379350 3.198015 2.443707 1.072328 2.100488 16 H 4.081424 3.410600 2.667282 1.072853 2.107176 6 7 8 9 10 6 C 0.000000 7 H 2.475370 0.000000 8 H 3.287993 2.435993 0.000000 9 H 2.150248 3.729760 3.152331 0.000000 10 H 1.078546 2.999542 4.065562 3.050921 0.000000 11 H 1.077307 2.530525 3.729761 2.435993 1.789100 12 H 2.378900 1.789100 3.050921 4.065562 2.290581 13 H 4.081424 4.246267 2.416971 3.742631 4.493565 14 H 3.379349 3.742678 3.039556 3.980115 3.373088 15 H 2.703525 4.394054 3.980115 3.039556 2.565192 16 H 3.402030 4.958391 3.742630 2.416971 3.776083 11 12 13 14 15 11 H 0.000000 12 H 2.999542 0.000000 13 H 4.958391 3.776083 0.000000 14 H 4.394053 2.565192 1.817394 0.000000 15 H 3.742678 3.373090 2.954356 2.094455 0.000000 16 H 4.246267 4.493566 2.590315 2.954357 1.817394 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5220767 3.7593165 2.3771138 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 228.7739446013 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) = -231.617239643 A.U. after 11 cycles Convg = 0.3460D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D+01 3.19D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.67D-01 2.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.32D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-07 1.27D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-09 9.68D-06. 22 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 3.19D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 59.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036523302 0.004480914 -0.003072529 2 6 -0.001600799 -0.005634625 0.002069316 3 6 0.031013131 0.000925691 0.000095070 4 6 -0.031013132 0.000925707 0.000095073 5 6 0.001600797 -0.005634627 0.002069325 6 6 0.036523303 0.004480901 -0.003072508 7 1 -0.000964742 -0.000229638 -0.000214180 8 1 0.000551933 -0.000132222 0.000009769 9 1 -0.000551932 -0.000132223 0.000009770 10 1 -0.001004658 0.000363404 0.000498087 11 1 0.000964740 -0.000229639 -0.000214179 12 1 0.001004659 0.000363403 0.000498088 13 1 0.001520875 -0.000074921 -0.000038174 14 1 -0.001038478 0.000301397 0.000652624 15 1 0.001038481 0.000301398 0.000652624 16 1 -0.001520878 -0.000074921 -0.000038175 ------------------------------------------------------------------- Cartesian Forces: Max 0.036523303 RMS 0.009940240 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 = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 1.16197 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.958063 1.222226 -0.195717 2 6 0 1.387067 -0.025573 0.409377 3 6 0 1.170694 -1.197605 -0.182391 4 6 0 -1.170695 -1.197605 -0.182390 5 6 0 -1.387067 -0.025573 0.409377 6 6 0 -0.958062 1.222226 -0.195717 7 1 0 1.256829 2.118589 0.323740 8 1 0 1.580654 -0.009451 1.467577 9 1 0 -1.580654 -0.009450 1.467577 10 1 0 -1.151828 1.296659 -1.255096 11 1 0 -1.256828 2.118589 0.323739 12 1 0 1.151829 1.296659 -1.255095 13 1 0 1.308584 -2.126922 0.335539 14 1 0 1.040262 -1.267536 -1.244087 15 1 0 -1.040263 -1.267536 -1.244086 16 1 0 -1.308584 -2.126921 0.335540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451615 0.000000 3 C 2.429192 1.330663 0.000000 4 C 3.222944 2.875064 2.341390 0.000000 5 C 2.724476 2.774133 2.875064 1.330663 0.000000 6 C 1.916125 2.724477 3.222944 2.429192 1.451615 7 H 1.078222 2.149820 3.355701 4.140794 3.405135 8 H 2.161295 1.075883 2.074168 3.421115 3.150780 9 H 3.275463 3.150780 3.421115 2.074168 1.075883 10 H 2.362089 3.311307 3.572977 2.715218 2.138716 11 H 2.445208 3.405135 4.140795 3.355701 2.149820 12 H 1.079522 2.138716 2.715218 3.572978 3.311308 13 H 3.409089 2.104109 1.072797 2.697907 3.418720 14 H 2.702730 2.096828 1.071962 2.453655 3.188783 15 H 3.360253 3.188783 2.453654 1.071962 2.096828 16 H 4.078812 3.418720 2.697907 1.072797 2.104109 6 7 8 9 10 6 C 0.000000 7 H 2.445209 0.000000 8 H 3.275463 2.437577 0.000000 9 H 2.161295 3.726691 3.161309 0.000000 10 H 1.079522 2.994982 4.072510 3.050043 0.000000 11 H 1.078222 2.513657 3.726691 2.437577 1.783063 12 H 2.362089 1.783063 3.050043 4.072510 2.303657 13 H 4.078812 4.245842 2.416447 3.756713 4.506068 14 H 3.360252 3.737756 3.037750 3.975564 3.373496 15 H 2.702730 4.381843 3.975564 3.037750 2.566645 16 H 3.409089 4.960427 3.756713 2.416447 3.778306 11 12 13 14 15 11 H 0.000000 12 H 2.994982 0.000000 13 H 4.960427 3.778306 0.000000 14 H 4.381842 2.566645 1.818174 0.000000 15 H 3.737756 3.373497 2.958181 2.080525 0.000000 16 H 4.245842 4.506069 2.617168 2.958182 1.818174 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5164566 3.7595115 2.3758179 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 228.7630294373 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) = -231.623267808 A.U. after 11 cycles Convg = 0.2989D-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. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-12 4.96D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-14 2.93D-08. Inverted reduced A of dimension 313 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 -0.038426833 0.003886001 -0.002893494 2 6 -0.002261223 -0.004374449 0.002318173 3 6 0.032149063 0.000256193 -0.000312587 4 6 -0.032149064 0.000256209 -0.000312583 5 6 0.002261222 -0.004374451 0.002318183 6 6 0.038426834 0.003885986 -0.002893473 7 1 -0.001382264 -0.000234849 -0.000172756 8 1 0.000672896 0.000001206 -0.000002177 9 1 -0.000672895 0.000001205 -0.000002176 10 1 -0.000636270 0.000352775 0.000555759 11 1 0.001382263 -0.000234850 -0.000172755 12 1 0.000636271 0.000352775 0.000555760 13 1 0.002191926 -0.000095159 -0.000120229 14 1 -0.000745534 0.000208283 0.000627292 15 1 0.000745536 0.000208284 0.000627292 16 1 -0.002191928 -0.000095158 -0.000120230 ------------------------------------------------------------------- Cartesian Forces: Max 0.038426834 RMS 0.010353241 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 = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 1.45243 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.934738 1.224316 -0.197267 2 6 0 1.385518 -0.027915 0.410751 3 6 0 1.190182 -1.197521 -0.182550 4 6 0 -1.190182 -1.197521 -0.182550 5 6 0 -1.385518 -0.027914 0.410751 6 6 0 -0.934737 1.224317 -0.197267 7 1 0 1.245770 2.117168 0.322779 8 1 0 1.585778 -0.008912 1.467552 9 1 0 -1.585778 -0.008911 1.467552 10 1 0 -1.155341 1.299167 -1.252256 11 1 0 -1.245769 2.117169 0.322778 12 1 0 1.155342 1.299167 -1.252255 13 1 0 1.326527 -2.127607 0.334430 14 1 0 1.035816 -1.266497 -1.240834 15 1 0 -1.035817 -1.266497 -1.240833 16 1 0 -1.326528 -2.127606 0.334431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463206 0.000000 3 C 2.435316 1.325949 0.000000 4 C 3.221924 2.890366 2.380364 0.000000 5 C 2.705800 2.771037 2.890366 1.325949 0.000000 6 C 1.869475 2.705800 3.221924 2.435316 1.463206 7 H 1.079061 2.151430 3.353448 4.144440 3.395997 8 H 2.171710 1.075776 2.071745 3.441160 3.153695 9 H 3.262740 3.153695 3.441160 2.071745 1.075776 10 H 2.342442 3.314016 3.588760 2.716419 2.140028 11 H 2.412933 3.395997 4.144440 3.353448 2.151430 12 H 1.080403 2.140028 2.716419 3.588761 3.314017 13 H 3.416370 2.101906 1.072808 2.732426 3.430703 14 H 2.702481 2.093827 1.071704 2.465723 3.181931 15 H 3.343093 3.181931 2.465723 1.071704 2.093827 16 H 4.078162 3.430703 2.732427 1.072808 2.101906 6 7 8 9 10 6 C 0.000000 7 H 2.412933 0.000000 8 H 3.262740 2.438509 0.000000 9 H 2.171710 3.721341 3.171555 0.000000 10 H 1.080403 2.985832 4.077028 3.048557 0.000000 11 H 1.079061 2.491539 3.721342 2.438509 1.777086 12 H 2.342442 1.777086 3.048557 4.077028 2.310683 13 H 4.078162 4.245559 2.416618 3.775495 4.518852 14 H 3.343092 3.733384 3.036336 3.973617 3.374009 15 H 2.702481 4.370322 3.973617 3.036336 2.568473 16 H 3.416370 4.963362 3.775494 2.416618 3.780166 11 12 13 14 15 11 H 0.000000 12 H 2.985832 0.000000 13 H 4.963362 3.780166 0.000000 14 H 4.370322 2.568473 1.818647 0.000000 15 H 3.733384 3.374010 2.967092 2.071633 0.000000 16 H 4.245559 4.518852 2.653055 2.967092 1.818647 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5111361 3.7589820 2.3742994 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 228.7634684841 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) = -231.629403929 A.U. after 11 cycles Convg = 0.2413D-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 8.32D-06. 22 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 2.74D-08. Inverted reduced A of dimension 313 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 -0.037905590 0.002956457 -0.002501617 2 6 -0.002863801 -0.003004782 0.002329626 3 6 0.031895407 -0.000196562 -0.000638248 4 6 -0.031895408 -0.000196546 -0.000638243 5 6 0.002863801 -0.003004784 0.002329636 6 6 0.037905591 0.002956442 -0.002501597 7 1 -0.001702752 -0.000231152 -0.000117331 8 1 0.000743783 0.000150132 -0.000027164 9 1 -0.000743782 0.000150131 -0.000027163 10 1 -0.000230388 0.000322169 0.000576421 11 1 0.001702750 -0.000231153 -0.000117330 12 1 0.000230389 0.000322169 0.000576421 13 1 0.002816250 -0.000081125 -0.000197629 14 1 -0.000399941 0.000084864 0.000575923 15 1 0.000399943 0.000084866 0.000575924 16 1 -0.002816252 -0.000081124 -0.000197630 ------------------------------------------------------------------- Cartesian Forces: Max 0.037905591 RMS 0.010215920 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= -0.0018383079 Current lowest Hessian eigenvalue = 0.0005935812 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 = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 1.74289 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.911772 1.225835 -0.198592 2 6 0 1.383597 -0.029465 0.412118 3 6 0 1.209720 -1.197664 -0.182915 4 6 0 -1.209720 -1.197664 -0.182915 5 6 0 -1.383597 -0.029464 0.412118 6 6 0 -0.911771 1.225835 -0.198593 7 1 0 1.232573 2.115681 0.322195 8 1 0 1.591392 -0.007302 1.467319 9 1 0 -1.591392 -0.007301 1.467319 10 1 0 -1.156052 1.301450 -1.249074 11 1 0 -1.232572 2.115682 0.322194 12 1 0 1.156053 1.301450 -1.249074 13 1 0 1.349215 -2.128066 0.332781 14 1 0 1.033851 -1.266359 -1.237700 15 1 0 -1.033851 -1.266359 -1.237700 16 1 0 -1.349216 -2.128065 0.332782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473555 0.000000 3 C 2.441796 1.322493 0.000000 4 C 3.220919 2.905864 2.419440 0.000000 5 C 2.686534 2.767195 2.905865 1.322493 0.000000 6 C 1.823543 2.686534 3.220919 2.441796 1.473555 7 H 1.079796 2.152335 3.351703 4.147069 3.384388 8 H 2.181232 1.075694 2.070244 3.462147 3.156660 9 H 3.249879 3.156660 3.462147 2.070244 1.075694 10 H 2.320587 3.313716 3.602658 2.717562 2.140717 11 H 2.379339 3.384388 4.147069 3.351703 2.152335 12 H 1.081158 2.140717 2.717562 3.602658 3.313716 13 H 3.423794 2.100381 1.072870 2.771234 3.446547 14 H 2.702902 2.091442 1.071550 2.480101 3.177399 15 H 3.328096 3.177399 2.480101 1.071550 2.091442 16 H 4.079592 3.446547 2.771235 1.072870 2.100381 6 7 8 9 10 6 C 0.000000 7 H 2.379339 0.000000 8 H 3.249879 2.438672 0.000000 9 H 2.181232 3.713911 3.182784 0.000000 10 H 1.081158 2.972774 4.079225 3.046497 0.000000 11 H 1.079796 2.465145 3.713912 2.438672 1.771359 12 H 2.320587 1.771359 3.046497 4.079225 2.312105 13 H 4.079592 4.245363 2.417326 3.798946 4.532131 14 H 3.328096 3.729740 3.035326 3.974199 3.374825 15 H 2.702902 4.359833 3.974198 3.035326 2.570741 16 H 3.423794 4.967406 3.798945 2.417326 3.781687 11 12 13 14 15 11 H 0.000000 12 H 2.972774 0.000000 13 H 4.967407 3.781687 0.000000 14 H 4.359833 2.570741 1.818902 0.000000 15 H 3.729740 3.374827 2.981267 2.067702 0.000000 16 H 4.245363 4.532131 2.698431 2.981268 1.818902 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5067566 3.7569457 2.3723956 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 228.7765449107 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) = -231.635386688 A.U. after 11 cycles Convg = 0.1996D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D+01 2.63D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.61D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.66D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.62D-05 1.47D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-07 1.30D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-09 7.47D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.29D-12 4.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-14 2.52D-08. Inverted reduced A of dimension 313 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 -0.035397642 0.001904273 -0.002000710 2 6 -0.003315740 -0.001794661 0.002152890 3 6 0.030804313 -0.000374512 -0.000847008 4 6 -0.030804314 -0.000374497 -0.000847003 5 6 0.003315741 -0.001794664 0.002152901 6 6 0.035397642 0.001904258 -0.002000693 7 1 -0.001862059 -0.000227232 -0.000060114 8 1 0.000766757 0.000287890 -0.000060367 9 1 -0.000766756 0.000287890 -0.000060366 10 1 0.000116634 0.000279064 0.000560435 11 1 0.001862058 -0.000227232 -0.000060114 12 1 -0.000116634 0.000279065 0.000560435 13 1 0.003333024 -0.000027420 -0.000258255 14 1 -0.000062986 -0.000047402 0.000513112 15 1 0.000062988 -0.000047400 0.000513113 16 1 -0.003333026 -0.000027419 -0.000258256 ------------------------------------------------------------------- Cartesian Forces: Max 0.035397642 RMS 0.009672306 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 = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 2.03335 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.889584 1.226758 -0.199675 2 6 0 1.381331 -0.030366 0.413422 3 6 0 1.229570 -1.197875 -0.183435 4 6 0 -1.229570 -1.197875 -0.183435 5 6 0 -1.381331 -0.030365 0.413422 6 6 0 -0.889584 1.226758 -0.199675 7 1 0 1.217986 2.114067 0.321987 8 1 0 1.597385 -0.004633 1.466820 9 1 0 -1.597385 -0.004632 1.466820 10 1 0 -1.154442 1.303483 -1.245716 11 1 0 -1.217985 2.114068 0.321986 12 1 0 1.154443 1.303483 -1.245716 13 1 0 1.376860 -2.128059 0.330679 14 1 0 1.034306 -1.267206 -1.234698 15 1 0 -1.034307 -1.267206 -1.234698 16 1 0 -1.376860 -2.128058 0.330680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482586 0.000000 3 C 2.448407 1.319981 0.000000 4 C 3.220236 2.921664 2.459140 0.000000 5 C 2.667077 2.762662 2.921664 1.319981 0.000000 6 C 1.779168 2.667077 3.220236 2.448407 1.482586 7 H 1.080415 2.152588 3.350306 4.149089 3.370964 8 H 2.189637 1.075634 2.069410 3.484084 3.159598 9 H 3.237057 3.159598 3.484085 2.069410 1.075634 10 H 2.297419 3.310896 3.615072 2.718617 2.140880 11 H 2.345485 3.370964 4.149089 3.350306 2.152588 12 H 1.081776 2.140880 2.718617 3.615073 3.310897 13 H 3.431254 2.099329 1.072963 2.814788 3.466234 14 H 2.704085 2.089618 1.071489 2.497017 3.175119 15 H 3.315492 3.175119 2.497017 1.071489 2.089618 16 H 4.083238 3.466234 2.814788 1.072963 2.099329 6 7 8 9 10 6 C 0.000000 7 H 2.345485 0.000000 8 H 3.237058 2.437925 0.000000 9 H 2.189637 3.704840 3.194770 0.000000 10 H 1.081776 2.956882 4.079408 3.043882 0.000000 11 H 1.080415 2.435971 3.704841 2.437925 1.766006 12 H 2.297419 1.766006 3.043882 4.079408 2.308884 13 H 4.083238 4.245109 2.418343 3.826995 4.546206 14 H 3.315491 3.726932 3.034692 3.977197 3.376267 15 H 2.704085 4.350758 3.977197 3.034692 2.573519 16 H 3.431254 4.972819 3.826994 2.418343 3.782852 11 12 13 14 15 11 H 0.000000 12 H 2.956882 0.000000 13 H 4.972819 3.782852 0.000000 14 H 4.350758 2.573519 1.819015 0.000000 15 H 3.726932 3.376269 3.000866 2.068612 0.000000 16 H 4.245109 4.546207 2.753720 3.000866 1.819015 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5038752 3.7522697 2.3697863 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 228.7976933102 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) = -231.641019434 A.U. after 11 cycles Convg = 0.1919D-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. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-12 4.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-14 2.67D-08. Inverted reduced A of dimension 313 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 -0.031277356 0.000886447 -0.001473914 2 6 -0.003531719 -0.000853927 0.001860838 3 6 0.029226353 -0.000318983 -0.000948684 4 6 -0.029226354 -0.000318968 -0.000948679 5 6 0.003531721 -0.000853929 0.001860849 6 6 0.031277356 0.000886432 -0.001473899 7 1 -0.001836269 -0.000227481 -0.000009057 8 1 0.000749002 0.000396238 -0.000094611 9 1 -0.000749001 0.000396237 -0.000094610 10 1 0.000350108 0.000226163 0.000514458 11 1 0.001836268 -0.000227482 -0.000009057 12 1 -0.000350108 0.000226165 0.000514458 13 1 0.003705000 0.000063628 -0.000297219 14 1 0.000235798 -0.000172086 0.000448174 15 1 -0.000235796 -0.000172085 0.000448174 16 1 -0.003705002 0.000063630 -0.000297220 ------------------------------------------------------------------- Cartesian Forces: Max 0.031277356 RMS 0.008831223 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 = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 2.32380 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.868705 1.227080 -0.200506 2 6 0 1.378795 -0.030748 0.414630 3 6 0 1.250081 -1.198020 -0.184078 4 6 0 -1.250081 -1.198019 -0.184077 5 6 0 -1.378795 -0.030748 0.414630 6 6 0 -0.868705 1.227080 -0.200506 7 1 0 1.202943 2.112242 0.322142 8 1 0 1.603675 -0.000957 1.466028 9 1 0 -1.603675 -0.000955 1.466028 10 1 0 -1.151168 1.305206 -1.242326 11 1 0 -1.202943 2.112243 0.322141 12 1 0 1.151169 1.305206 -1.242325 13 1 0 1.409725 -2.127295 0.328218 14 1 0 1.037205 -1.269109 -1.231819 15 1 0 -1.037206 -1.269109 -1.231818 16 1 0 -1.409726 -2.127295 0.328219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490207 0.000000 3 C 2.454959 1.318158 0.000000 4 C 3.220347 2.938020 2.500162 0.000000 5 C 2.647977 2.757591 2.938021 1.318158 0.000000 6 C 1.737410 2.647977 3.220347 2.454959 1.490207 7 H 1.080920 2.152182 3.349077 4.151074 3.356536 8 H 2.196722 1.075591 2.069018 3.507097 3.162508 9 H 3.224604 3.162508 3.507098 2.069018 1.075591 10 H 2.274067 3.306204 3.626571 2.719523 2.140581 11 H 2.312661 3.356536 4.151074 3.349077 2.152182 12 H 1.082255 2.140581 2.719523 3.626572 3.306205 13 H 3.438617 2.098555 1.073074 2.863664 3.489817 14 H 2.706097 2.088304 1.071509 2.516843 3.175121 15 H 3.305611 3.175121 2.516842 1.071509 2.088304 16 H 4.089331 3.489817 2.863664 1.073074 2.098555 6 7 8 9 10 6 C 0.000000 7 H 2.312661 0.000000 8 H 3.224604 2.436118 0.000000 9 H 2.196722 3.694751 3.207350 0.000000 10 H 1.082255 2.939508 4.078038 3.040723 0.000000 11 H 1.080920 2.405886 3.694752 2.436118 1.761121 12 H 2.274067 1.761121 3.040723 4.078038 2.302336 13 H 4.089331 4.244582 2.419410 3.859600 4.561452 14 H 3.305610 3.725023 3.034382 3.982567 3.378784 15 H 2.706097 4.343570 3.982567 3.034382 2.576857 16 H 3.438617 4.979935 3.859600 2.419410 3.783586 11 12 13 14 15 11 H 0.000000 12 H 2.939507 0.000000 13 H 4.979935 3.783586 0.000000 14 H 4.343569 2.576857 1.819057 0.000000 15 H 3.725023 3.378786 3.026164 2.074412 0.000000 16 H 4.244582 4.561453 2.819451 3.026165 1.819057 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5029493 3.7433977 2.3659647 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 228.8145196879 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) = -231.646155478 A.U. after 11 cycles Convg = 0.1993D-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. 23 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= 1.81D-14 2.59D-08. Inverted reduced A of dimension 314 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 -0.025925590 0.000012420 -0.000982964 2 6 -0.003438077 -0.000208842 0.001525440 3 6 0.027361174 -0.000109005 -0.000966845 4 6 -0.027361175 -0.000108991 -0.000966840 5 6 0.003438079 -0.000208844 0.001525451 6 6 0.025925591 0.000012407 -0.000982952 7 1 -0.001638413 -0.000229906 0.000030987 8 1 0.000698972 0.000463987 -0.000122112 9 1 -0.000698972 0.000463986 -0.000122111 10 1 0.000452570 0.000164611 0.000445564 11 1 0.001638412 -0.000229906 0.000030987 12 1 -0.000452570 0.000164613 0.000445564 13 1 0.003909780 0.000183627 -0.000315049 14 1 0.000488141 -0.000276894 0.000384963 15 1 -0.000488139 -0.000276893 0.000384964 16 1 -0.003909781 0.000183629 -0.000315050 ------------------------------------------------------------------- Cartesian Forces: Max 0.027361175 RMS 0.007790603 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 = 0.29041 NET REACTION COORDINATE UP TO THIS POINT = 2.61421 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849836 1.226815 -0.201090 2 6 0 1.376151 -0.030739 0.415733 3 6 0 1.271651 -1.197983 -0.184826 4 6 0 -1.271651 -1.197982 -0.184825 5 6 0 -1.376151 -0.030738 0.415733 6 6 0 -0.849835 1.226815 -0.201090 7 1 0 1.188524 2.110137 0.322627 8 1 0 1.610191 0.003617 1.464957 9 1 0 -1.610191 0.003618 1.464957 10 1 0 -1.147011 1.306507 -1.239049 11 1 0 -1.188523 2.110137 0.322626 12 1 0 1.147012 1.306507 -1.239049 13 1 0 1.448056 -2.125449 0.325496 14 1 0 1.042734 -1.272119 -1.229060 15 1 0 -1.042735 -1.272119 -1.229059 16 1 0 -1.448057 -2.125448 0.325497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496302 0.000000 3 C 2.461267 1.316833 0.000000 4 C 3.221896 2.955331 2.543302 0.000000 5 C 2.630006 2.752302 2.955332 1.316833 0.000000 6 C 1.699672 2.630006 3.221896 2.461267 1.496302 7 H 1.081317 2.151098 3.347846 4.153748 3.342091 8 H 2.202287 1.075559 2.068873 3.531379 3.165484 9 H 3.213045 3.165484 3.531379 2.068873 1.075559 10 H 2.251912 3.300435 3.637826 2.720181 2.139867 11 H 2.282421 3.342091 4.153748 3.347846 2.151098 12 H 1.082600 2.139867 2.720182 3.637827 3.300436 13 H 3.445698 2.097885 1.073192 2.918464 3.517400 14 H 2.708986 2.087471 1.071599 2.540138 3.177636 15 H 3.298972 3.177636 2.540138 1.071599 2.087471 16 H 4.098204 3.517400 2.918465 1.073192 2.097885 6 7 8 9 10 6 C 0.000000 7 H 2.282421 0.000000 8 H 3.213045 2.433136 0.000000 9 H 2.202287 3.684446 3.220382 0.000000 10 H 1.082600 2.922221 4.075700 3.037055 0.000000 11 H 1.081317 2.377047 3.684447 2.433136 1.756808 12 H 2.251912 1.756808 3.037055 4.075700 2.294022 13 H 4.098204 4.243531 2.420244 3.896688 4.578263 14 H 3.298971 3.724062 3.034343 3.990394 3.382956 15 H 2.708986 4.338882 3.990394 3.034343 2.580753 16 H 3.445698 4.989163 3.896687 2.420244 3.783748 11 12 13 14 15 11 H 0.000000 12 H 2.922220 0.000000 13 H 4.989164 3.783748 0.000000 14 H 4.338882 2.580753 1.819094 0.000000 15 H 3.724062 3.382957 3.057590 2.085469 0.000000 16 H 4.243531 4.578264 2.896114 3.057591 1.819094 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5043269 3.7283290 2.3602239 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 228.8051190854 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) = -231.650701491 A.U. after 11 cycles Convg = 0.2145D-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. 22 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= 1.67D-14 2.52D-08. Inverted reduced A of dimension 313 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 -0.019854141 -0.000645734 -0.000572919 2 6 -0.002982780 0.000152680 0.001207097 3 6 0.025314708 0.000171425 -0.000923470 4 6 -0.025314709 0.000171439 -0.000923465 5 6 0.002982782 0.000152678 0.001207108 6 6 0.019854141 -0.000645746 -0.000572911 7 1 -0.001313891 -0.000227825 0.000056465 8 1 0.000625394 0.000485414 -0.000135539 9 1 -0.000625393 0.000485414 -0.000135538 10 1 0.000436955 0.000097017 0.000360407 11 1 0.001313890 -0.000227826 0.000056464 12 1 -0.000436955 0.000097019 0.000360407 13 1 0.003933503 0.000318675 -0.000315490 14 1 0.000696240 -0.000351655 0.000323437 15 1 -0.000696239 -0.000351654 0.000323437 16 1 -0.003933504 0.000318676 -0.000315490 ------------------------------------------------------------------- Cartesian Forces: Max 0.025314709 RMS 0.006665113 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 = 0.29032 NET REACTION COORDINATE UP TO THIS POINT = 2.90454 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833831 1.226003 -0.201445 2 6 0 1.373694 -0.030469 0.416746 3 6 0 1.294606 -1.197671 -0.185668 4 6 0 -1.294606 -1.197671 -0.185668 5 6 0 -1.373694 -0.030468 0.416746 6 6 0 -0.833831 1.226003 -0.201445 7 1 0 1.175879 2.107748 0.323363 8 1 0 1.616831 0.008870 1.463698 9 1 0 -1.616830 0.008872 1.463698 10 1 0 -1.142817 1.307229 -1.236060 11 1 0 -1.175878 2.107748 0.323362 12 1 0 1.142818 1.307229 -1.236060 13 1 0 1.491741 -2.122205 0.322628 14 1 0 1.051245 -1.276211 -1.226465 15 1 0 -1.051246 -1.276211 -1.226465 16 1 0 -1.491742 -2.122204 0.322629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500778 0.000000 3 C 2.467136 1.315872 0.000000 4 C 3.225630 2.974070 2.589212 0.000000 5 C 2.614202 2.747389 2.974070 1.315872 0.000000 6 C 1.667662 2.614202 3.225630 2.467136 1.500778 7 H 1.081616 2.149377 3.346491 4.157908 3.328815 8 H 2.206174 1.075533 2.068811 3.557051 3.168737 9 H 3.203101 3.168737 3.557052 2.068811 1.075533 10 H 2.232525 3.294546 3.649504 2.720457 2.138809 11 H 2.256508 3.328815 4.157908 3.346491 2.149377 12 H 1.082820 2.138809 2.720457 3.649505 3.294546 13 H 3.452245 2.097178 1.073308 2.979406 3.548936 14 H 2.712750 2.087101 1.071752 2.567576 3.183135 15 H 3.296249 3.183135 2.567576 1.071752 2.087101 16 H 4.110163 3.548935 2.979407 1.073308 2.097178 6 7 8 9 10 6 C 0.000000 7 H 2.256508 0.000000 8 H 3.203101 2.429010 0.000000 9 H 2.206174 3.674897 3.233661 0.000000 10 H 1.082820 2.906714 4.073093 3.033004 0.000000 11 H 1.081616 2.351757 3.674898 2.429010 1.753204 12 H 2.232525 1.753204 3.033004 4.073093 2.285636 13 H 4.110163 4.241730 2.420573 3.937861 4.596893 14 H 3.296248 3.724067 3.034518 4.000880 3.389419 15 H 2.712750 4.337422 4.000880 3.034518 2.585080 16 H 3.452245 5.000869 3.937860 2.420573 3.783156 11 12 13 14 15 11 H 0.000000 12 H 2.906713 0.000000 13 H 5.000870 3.783156 0.000000 14 H 4.337421 2.585080 1.819184 0.000000 15 H 3.724067 3.389421 3.095509 2.102490 0.000000 16 H 4.241730 4.596894 2.983483 3.095510 1.819184 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5081862 3.7048780 2.3517387 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 228.7387550035 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) = -231.654632300 A.U. after 11 cycles Convg = 0.2249D-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. 21 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= 1.57D-14 2.47D-08. Inverted reduced A of dimension 312 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 -0.013810541 -0.001054526 -0.000274042 2 6 -0.002166583 0.000269962 0.000949109 3 6 0.023151673 0.000448210 -0.000836375 4 6 -0.023151674 0.000448223 -0.000836371 5 6 0.002166584 0.000269960 0.000949120 6 6 0.013810541 -0.001054536 -0.000274038 7 1 -0.000935675 -0.000214231 0.000064412 8 1 0.000538124 0.000461041 -0.000129404 9 1 -0.000538124 0.000461041 -0.000129404 10 1 0.000341458 0.000029283 0.000267730 11 1 0.000935674 -0.000214232 0.000064411 12 1 -0.000341458 0.000029285 0.000267730 13 1 0.003773625 0.000447717 -0.000303108 14 1 0.000863887 -0.000387458 0.000261670 15 1 -0.000863886 -0.000387457 0.000261671 16 1 -0.003773626 0.000447718 -0.000303109 ------------------------------------------------------------------- Cartesian Forces: Max 0.023151674 RMS 0.005596194 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 = 0.29020 NET REACTION COORDINATE UP TO THIS POINT = 3.19474 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821427 1.224732 -0.201612 2 6 0 1.371878 -0.030082 0.417705 3 6 0 1.319000 -1.197023 -0.186588 4 6 0 -1.319000 -1.197023 -0.186587 5 6 0 -1.371878 -0.030082 0.417705 6 6 0 -0.821427 1.224732 -0.201613 7 1 0 1.165967 2.105183 0.324189 8 1 0 1.623426 0.014428 1.462439 9 1 0 -1.623426 0.014429 1.462439 10 1 0 -1.139340 1.307213 -1.233545 11 1 0 -1.165966 2.105183 0.324188 12 1 0 1.139341 1.307213 -1.233544 13 1 0 1.539751 -2.117397 0.319753 14 1 0 1.063122 -1.281167 -1.224151 15 1 0 -1.063123 -1.281167 -1.224151 16 1 0 -1.539752 -2.117396 0.319754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503698 0.000000 3 C 2.472388 1.315187 0.000000 4 C 3.232113 2.994620 2.638000 0.000000 5 C 2.601673 2.743756 2.994620 1.315187 0.000000 6 C 1.642854 2.601673 3.232112 2.472388 1.503698 7 H 1.081836 2.147208 3.344978 4.164195 3.317944 8 H 2.208416 1.075512 2.068715 3.583961 3.172585 9 H 3.195498 3.172586 3.583961 2.068715 1.075512 10 H 2.217273 3.289560 3.662070 2.720220 2.137535 11 H 2.236380 3.317945 4.164195 3.344978 2.147208 12 H 1.082939 2.137535 2.720220 3.662071 3.289560 13 H 3.457981 2.096344 1.073405 3.045641 3.583861 14 H 2.717265 2.087160 1.071957 2.599640 3.192199 15 H 3.297976 3.192199 2.599639 1.071957 2.087160 16 H 4.125143 3.583861 3.045641 1.073405 2.096344 6 7 8 9 10 6 C 0.000000 7 H 2.236380 0.000000 8 H 3.195498 2.424074 0.000000 9 H 2.208416 3.667094 3.246853 0.000000 10 H 1.082939 2.894431 4.070934 3.028854 0.000000 11 H 1.081836 2.331933 3.667094 2.424074 1.750428 12 H 2.217273 1.750428 3.028854 4.070934 2.278682 13 H 4.125143 4.239093 2.420209 3.981972 4.617165 14 H 3.297975 3.724957 3.034844 4.014210 3.398623 15 H 2.717266 4.339765 4.014210 3.034844 2.589519 16 H 3.457981 5.015087 3.981972 2.420209 3.781668 11 12 13 14 15 11 H 0.000000 12 H 2.894431 0.000000 13 H 5.015088 3.781668 0.000000 14 H 4.339765 2.589519 1.819367 0.000000 15 H 3.724956 3.398625 3.139724 2.126245 0.000000 16 H 4.239093 4.617166 3.079502 3.139725 1.819367 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5144158 3.6715356 2.3398649 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 228.5842586191 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) = -231.657996493 A.U. after 10 cycles Convg = 0.9797D-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. 21 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 2.41D-08. Inverted reduced A of dimension 312 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 -0.008673754 -0.001235438 -0.000095109 2 6 -0.001093777 0.000218098 0.000770324 3 6 0.020938541 0.000670813 -0.000724410 4 6 -0.020938542 0.000670825 -0.000724405 5 6 0.001093779 0.000218097 0.000770334 6 6 0.008673754 -0.001235447 -0.000095108 7 1 -0.000588630 -0.000187414 0.000054196 8 1 0.000448723 0.000400960 -0.000103119 9 1 -0.000448723 0.000400960 -0.000103118 10 1 0.000220439 -0.000030196 0.000180310 11 1 0.000588630 -0.000187414 0.000054195 12 1 -0.000220439 -0.000030194 0.000180310 13 1 0.003453581 0.000542560 -0.000280654 14 1 0.000990559 -0.000379386 0.000198455 15 1 -0.000990559 -0.000379385 0.000198456 16 1 -0.003453582 0.000542561 -0.000280654 ------------------------------------------------------------------- Cartesian Forces: Max 0.020938542 RMS 0.004709512 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 = 0.29012 NET REACTION COORDINATE UP TO THIS POINT = 3.48486 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812729 1.223120 -0.201658 2 6 0 1.371189 -0.029714 0.418659 3 6 0 1.344527 -1.196026 -0.187555 4 6 0 -1.344528 -1.196025 -0.187554 5 6 0 -1.371189 -0.029713 0.418659 6 6 0 -0.812728 1.223121 -0.201658 7 1 0 1.159085 2.102633 0.324859 8 1 0 1.629776 0.019832 1.461432 9 1 0 -1.629776 0.019833 1.461432 10 1 0 -1.136948 1.306382 -1.231622 11 1 0 -1.159084 2.102633 0.324858 12 1 0 1.136949 1.306383 -1.231621 13 1 0 1.590009 -2.111165 0.317008 14 1 0 1.078528 -1.286508 -1.222289 15 1 0 -1.078528 -1.286508 -1.222289 16 1 0 -1.590010 -2.111164 0.317009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505411 0.000000 3 C 2.476949 1.314720 0.000000 4 C 3.241330 3.017100 2.689055 0.000000 5 C 2.593045 2.742378 3.017100 1.314720 0.000000 6 C 1.625457 2.593045 3.241329 2.476949 1.505411 7 H 1.082000 2.144921 3.343367 4.172743 3.310284 8 H 2.209374 1.075499 2.068534 3.611640 3.177361 9 H 3.190548 3.177361 3.611641 2.068534 1.075499 10 H 2.206581 3.286233 3.675573 2.719413 2.136222 11 H 2.222343 3.310285 4.172743 3.343367 2.144921 12 H 1.082994 2.136222 2.719414 3.675574 3.286234 13 H 3.462750 2.095389 1.073464 3.115055 3.620976 14 H 2.722237 2.087557 1.072202 2.636297 3.205208 15 H 3.304055 3.205208 2.636297 1.072202 2.087557 16 H 4.142417 3.620976 3.115056 1.073464 2.095389 6 7 8 9 10 6 C 0.000000 7 H 2.222343 0.000000 8 H 3.190548 2.418968 0.000000 9 H 2.209374 3.661638 3.259551 0.000000 10 H 1.082994 2.885899 4.069706 3.025000 0.000000 11 H 1.082000 2.318168 3.661639 2.418968 1.748467 12 H 2.206581 1.748467 3.025000 4.069707 2.273897 13 H 4.142417 4.235782 2.419181 4.027142 4.638338 14 H 3.304054 3.726451 3.035253 4.030359 3.410499 15 H 2.722237 4.345901 4.030359 3.035253 2.593565 16 H 3.462750 5.031269 4.027141 2.419181 3.779305 11 12 13 14 15 11 H 0.000000 12 H 2.885899 0.000000 13 H 5.031269 3.779305 0.000000 14 H 4.345901 2.593566 1.819645 0.000000 15 H 3.726451 3.410500 3.189135 2.157056 0.000000 16 H 4.235782 4.638339 3.180019 3.189136 1.819645 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5226032 3.6285678 2.3245616 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 228.3267281878 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) = -231.660888492 A.U. after 10 cycles Convg = 0.9189D-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. 21 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 2.33D-08. Inverted reduced A of dimension 312 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 -0.005020496 -0.001270023 -0.000014899 2 6 0.000021204 0.000099152 0.000660872 3 6 0.018756408 0.000826735 -0.000610048 4 6 -0.018756408 0.000826746 -0.000610043 5 6 -0.000021202 0.000099151 0.000660881 6 6 0.005020495 -0.001270031 -0.000014900 7 1 -0.000333843 -0.000153459 0.000030410 8 1 0.000367295 0.000324784 -0.000063994 9 1 -0.000367295 0.000324784 -0.000063993 10 1 0.000121947 -0.000074897 0.000110615 11 1 0.000333842 -0.000153460 0.000030409 12 1 -0.000121947 -0.000074895 0.000110616 13 1 0.003033277 0.000579944 -0.000248907 14 1 0.001071962 -0.000332240 0.000135944 15 1 -0.001071961 -0.000332238 0.000135945 16 1 -0.003033277 0.000579946 -0.000248907 ------------------------------------------------------------------- Cartesian Forces: Max 0.018756408 RMS 0.004038431 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 = 0.29019 NET REACTION COORDINATE UP TO THIS POINT = 3.77505 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.807053 1.221255 -0.201649 2 6 0 1.371923 -0.029436 0.419650 3 6 0 1.370739 -1.194695 -0.188539 4 6 0 -1.370739 -1.194694 -0.188538 5 6 0 -1.371923 -0.029435 0.419651 6 6 0 -0.807052 1.221256 -0.201649 7 1 0 1.154711 2.100256 0.325138 8 1 0 1.635723 0.024748 1.460886 9 1 0 -1.635723 0.024749 1.460886 10 1 0 -1.135500 1.304772 -1.230281 11 1 0 -1.154711 2.100257 0.325137 12 1 0 1.135501 1.304772 -1.230280 13 1 0 1.640258 -2.103925 0.314476 14 1 0 1.097298 -1.291628 -1.221028 15 1 0 -1.097299 -1.291628 -1.221027 16 1 0 -1.640259 -2.103924 0.314477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506426 0.000000 3 C 2.480873 1.314430 0.000000 4 C 3.252655 3.041368 2.741478 0.000000 5 C 2.588084 2.743847 3.041368 1.314430 0.000000 6 C 1.614105 2.588084 3.252655 2.480873 1.506426 7 H 1.082134 2.142825 3.341741 4.183117 3.305813 8 H 2.209603 1.075498 2.068299 3.639568 3.183244 9 H 3.187915 3.183244 3.639568 2.068299 1.075498 10 H 2.199675 3.284746 3.689687 2.718068 2.135012 11 H 2.213293 3.305814 4.183117 3.341741 2.142825 12 H 1.083022 2.135012 2.718069 3.689688 3.284746 13 H 3.466618 2.094415 1.073482 3.185252 3.658935 14 H 2.727263 2.088151 1.072473 2.677058 3.222113 15 H 3.313650 3.222113 2.677058 1.072473 2.088151 16 H 4.160834 3.658935 3.185252 1.073482 2.094415 6 7 8 9 10 6 C 0.000000 7 H 2.213293 0.000000 8 H 3.187915 2.414338 0.000000 9 H 2.209603 3.658439 3.271446 0.000000 10 H 1.083022 2.880485 4.069461 3.021764 0.000000 11 H 1.082134 2.309422 3.658440 2.414338 1.747138 12 H 2.199675 1.747138 3.021764 4.069462 2.271001 13 H 4.160834 4.232140 2.417752 4.071555 4.659433 14 H 3.313649 3.728110 3.035689 4.049064 3.424437 15 H 2.727263 4.355119 4.049063 3.035689 2.596698 16 H 3.466618 5.048476 4.071555 2.417752 3.776277 11 12 13 14 15 11 H 0.000000 12 H 2.880484 0.000000 13 H 5.048476 3.776277 0.000000 14 H 4.355118 2.596698 1.820001 0.000000 15 H 3.728110 3.424438 3.242193 2.194597 0.000000 16 H 4.232140 4.659434 3.280517 3.242193 1.820001 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5323132 3.5779902 2.3064563 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 227.9764234042 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= 149 IAlg= 4 N= 74 NDim= 74 NE2= 12346391 trying DSYEV. SCF Done: E(RHF) = -231.663400850 A.U. after 10 cycles Convg = 0.8481D-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. 21 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= 1.35D-14 2.24D-08. Inverted reduced A of dimension 312 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 -0.002804187 -0.001254792 0.000006599 2 6 0.000954677 -0.000006067 0.000594284 3 6 0.016677467 0.000934628 -0.000510416 4 6 -0.016677467 0.000934637 -0.000510410 5 6 -0.000954676 -0.000006066 0.000594291 6 6 0.002804186 -0.001254798 0.000006596 7 1 -0.000180847 -0.000121366 0.000001887 8 1 0.000297410 0.000252034 -0.000023835 9 1 -0.000297410 0.000252035 -0.000023835 10 1 0.000064443 -0.000104229 0.000062835 11 1 0.000180846 -0.000121366 0.000001886 12 1 -0.000064443 -0.000104227 0.000062835 13 1 0.002588243 0.000561007 -0.000210796 14 1 0.001106994 -0.000261219 0.000079438 15 1 -0.001106994 -0.000261218 0.000079438 16 1 -0.002588243 0.000561008 -0.000210796 ------------------------------------------------------------------- Cartesian Forces: Max 0.016677467 RMS 0.003526989 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 = 0.29033 NET REACTION COORDINATE UP TO THIS POINT = 4.06537 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.803417 1.219147 -0.201633 2 6 0 1.374083 -0.029252 0.420710 3 6 0 1.397288 -1.193044 -0.189522 4 6 0 -1.397289 -1.193043 -0.189522 5 6 0 -1.374083 -0.029251 0.420710 6 6 0 -0.803416 1.219147 -0.201633 7 1 0 1.151965 2.098097 0.324892 8 1 0 1.641164 0.029066 1.460900 9 1 0 -1.641164 0.029068 1.460900 10 1 0 -1.134596 1.302461 -1.229425 11 1 0 -1.151965 2.098098 0.324891 12 1 0 1.134597 1.302462 -1.229425 13 1 0 1.688989 -2.096127 0.312173 14 1 0 1.119077 -1.296017 -1.220443 15 1 0 -1.119078 -1.296017 -1.220443 16 1 0 -1.688990 -2.096126 0.312174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507140 0.000000 3 C 2.484249 1.314281 0.000000 4 C 3.265259 3.067132 2.794577 0.000000 5 C 2.585984 2.748166 3.067132 1.314281 0.000000 6 C 1.606832 2.585984 3.265258 2.484249 1.507140 7 H 1.082252 2.141058 3.340122 4.194631 3.303893 8 H 2.209553 1.075513 2.068072 3.667375 3.190158 9 H 3.186891 3.190158 3.667375 2.068072 1.075513 10 H 2.195265 3.284794 3.703968 2.716238 2.133954 11 H 2.207555 3.303894 4.194631 3.340122 2.141058 12 H 1.083041 2.133954 2.716238 3.703969 3.284795 13 H 3.469766 2.093543 1.073474 3.254592 3.696778 14 H 2.731971 2.088805 1.072755 2.721305 3.242518 15 H 3.325659 3.242518 2.721304 1.072755 2.088805 16 H 4.179369 3.696778 3.254593 1.073474 2.093543 6 7 8 9 10 6 C 0.000000 7 H 2.207555 0.000000 8 H 3.186891 2.410543 0.000000 9 H 2.209553 3.656907 3.282327 0.000000 10 H 1.083041 2.877030 4.069917 3.019270 0.000000 11 H 1.082252 2.303930 3.656908 2.410543 1.746207 12 H 2.195265 1.746207 3.019270 4.069917 2.269192 13 H 4.179369 4.228484 2.416259 4.114115 4.679697 14 H 3.325658 3.729498 3.036119 4.069936 3.439653 15 H 2.731971 4.366430 4.069935 3.036119 2.598540 16 H 3.469766 5.065837 4.114115 2.416259 3.772834 11 12 13 14 15 11 H 0.000000 12 H 2.877029 0.000000 13 H 5.065837 3.772835 0.000000 14 H 4.366429 2.598540 1.820409 0.000000 15 H 3.729498 3.439654 3.297624 2.238155 0.000000 16 H 4.228484 4.679698 3.377979 3.297625 1.820409 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5433784 3.5223768 2.2864616 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 227.5593236668 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) = -231.665600155 A.U. after 10 cycles Convg = 0.7761D-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 2.42D+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= 6.44D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-03 1.90D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-07 9.20D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.93D-06. 21 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 2.16D-08. Inverted reduced A of dimension 312 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 -0.001590006 -0.001242580 0.000002058 2 6 0.001586020 -0.000071298 0.000548758 3 6 0.014746909 0.001015834 -0.000430285 4 6 -0.014746909 0.001015842 -0.000430279 5 6 -0.001586019 -0.000071297 0.000548764 6 6 0.001590006 -0.001242586 0.000002054 7 1 -0.000102028 -0.000096540 -0.000023767 8 1 0.000236071 0.000191993 0.000009209 9 1 -0.000236070 0.000191994 0.000009210 10 1 0.000039439 -0.000122121 0.000032762 11 1 0.000102027 -0.000096540 -0.000023769 12 1 -0.000039438 -0.000122119 0.000032763 13 1 0.002174505 0.000508537 -0.000172102 14 1 0.001102048 -0.000183829 0.000033362 15 1 -0.001102048 -0.000183828 0.000033363 16 1 -0.002174505 0.000508538 -0.000172102 ------------------------------------------------------------------- Cartesian Forces: Max 0.014746909 RMS 0.003108985 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 = 0.29043 NET REACTION COORDINATE UP TO THIS POINT = 4.35580 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801016 1.216759 -0.201639 2 6 0 1.377447 -0.029137 0.421856 3 6 0 1.423974 -1.191065 -0.190501 4 6 0 -1.423975 -1.191064 -0.190500 5 6 0 -1.377447 -0.029136 0.421856 6 6 0 -0.801015 1.216759 -0.201639 7 1 0 1.150101 2.096109 0.324087 8 1 0 1.645959 0.032807 1.461494 9 1 0 -1.645959 0.032809 1.461494 10 1 0 -1.133886 1.299507 -1.228950 11 1 0 -1.150101 2.096109 0.324086 12 1 0 1.133887 1.299507 -1.228949 13 1 0 1.735561 -2.088082 0.310082 14 1 0 1.143481 -1.299357 -1.220549 15 1 0 -1.143482 -1.299357 -1.220548 16 1 0 -1.735562 -2.088081 0.310082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507738 0.000000 3 C 2.487130 1.314238 0.000000 4 C 3.278463 3.094030 2.847949 0.000000 5 C 2.585865 2.754894 3.094030 1.314238 0.000000 6 C 1.602031 2.585865 3.278462 2.487130 1.507738 7 H 1.082361 2.139606 3.338460 4.206682 3.303744 8 H 2.209453 1.075539 2.067904 3.694786 3.197760 9 H 3.186759 3.197760 3.694786 2.067904 1.075539 10 H 2.192273 3.285917 3.718061 2.713941 2.133020 11 H 2.203747 3.303745 4.206682 3.338460 2.139606 12 H 1.083059 2.133020 2.713941 3.718062 3.285917 13 H 3.472349 2.092844 1.073457 3.322332 3.733976 14 H 2.736110 2.089424 1.073034 2.768494 3.265890 15 H 3.339175 3.265890 2.768494 1.073034 2.089424 16 H 4.197386 3.733975 3.322333 1.073457 2.092844 6 7 8 9 10 6 C 0.000000 7 H 2.203747 0.000000 8 H 3.186760 2.407651 0.000000 9 H 2.209453 3.656345 3.291918 0.000000 10 H 1.083059 2.874561 4.070695 3.017488 0.000000 11 H 1.082361 2.300202 3.656346 2.407651 1.745497 12 H 2.192273 1.745497 3.017488 4.070695 2.267774 13 H 4.197386 4.224975 2.414943 4.154348 4.698735 14 H 3.339174 3.730299 3.036528 4.092554 3.455513 15 H 2.736110 4.378997 4.092554 3.036528 2.598896 16 H 3.472349 5.082784 4.154348 2.414943 3.769136 11 12 13 14 15 11 H 0.000000 12 H 2.874560 0.000000 13 H 5.082785 3.769136 0.000000 14 H 4.378997 2.598896 1.820845 0.000000 15 H 3.730299 3.455514 3.354669 2.286964 0.000000 16 H 4.224975 4.698736 3.471123 3.354670 1.820845 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5558748 3.4639386 2.2654203 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 227.1030641135 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) = -231.667531653 A.U. after 10 cycles Convg = 0.7048D-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. 21 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 2.12D-08. Inverted reduced A of dimension 312 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 -0.000945398 -0.001236530 -0.000013758 2 6 0.001908993 -0.000107761 0.000514671 3 6 0.012987691 0.001078643 -0.000366877 4 6 -0.012987692 0.001078650 -0.000366871 5 6 -0.001908992 -0.000107759 0.000514676 6 6 0.000945397 -0.001236535 -0.000013762 7 1 -0.000064438 -0.000079460 -0.000043357 8 1 0.000178296 0.000144290 0.000033471 9 1 -0.000178296 0.000144290 0.000033472 10 1 0.000031123 -0.000132845 0.000014168 11 1 0.000064438 -0.000079460 -0.000043359 12 1 -0.000031122 -0.000132843 0.000014168 13 1 0.001816823 0.000445783 -0.000137270 14 1 0.001068545 -0.000112124 -0.000001052 15 1 -0.001068545 -0.000112123 -0.000001051 16 1 -0.001816823 0.000445784 -0.000137270 ------------------------------------------------------------------- Cartesian Forces: Max 0.012987692 RMS 0.002746813 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 4.64629 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799345 1.214061 -0.201689 2 6 0 1.381688 -0.029076 0.423107 3 6 0 1.450690 -1.188740 -0.191477 4 6 0 -1.450690 -1.188740 -0.191476 5 6 0 -1.381688 -0.029075 0.423107 6 6 0 -0.799344 1.214061 -0.201690 7 1 0 1.148672 2.094215 0.322743 8 1 0 1.649876 0.035997 1.462672 9 1 0 -1.649876 0.035999 1.462672 10 1 0 -1.133185 1.295929 -1.228777 11 1 0 -1.148671 2.094216 0.322741 12 1 0 1.133186 1.295930 -1.228776 13 1 0 1.779874 -2.079946 0.308183 14 1 0 1.170210 -1.301497 -1.221329 15 1 0 -1.170210 -1.301496 -1.221328 16 1 0 -1.779875 -2.079946 0.308184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508271 0.000000 3 C 2.489540 1.314267 0.000000 4 C 3.291841 3.121682 2.901380 0.000000 5 C 2.587018 2.763375 3.121682 1.314267 0.000000 6 C 1.598689 2.587018 3.291841 2.489540 1.508271 7 H 1.082465 2.138395 3.336680 4.218874 3.304717 8 H 2.209375 1.075572 2.067817 3.721519 3.205512 9 H 3.186944 3.205512 3.721519 2.067817 1.075572 10 H 2.190042 3.287696 3.731754 2.711159 2.132161 11 H 2.201015 3.304717 4.218875 3.336680 2.138395 12 H 1.083079 2.132161 2.711159 3.731755 3.287696 13 H 3.474463 2.092327 1.073438 3.388282 3.770245 14 H 2.739569 2.089963 1.073302 2.818231 3.291718 15 H 3.353631 3.291718 2.818231 1.073302 2.089963 16 H 4.214597 3.770245 3.388282 1.073438 2.092327 6 7 8 9 10 6 C 0.000000 7 H 2.201015 0.000000 8 H 3.186945 2.405599 0.000000 9 H 2.209375 3.656168 3.299752 0.000000 10 H 1.083079 2.872515 4.071456 3.016338 0.000000 11 H 1.082465 2.297343 3.656169 2.405599 1.744910 12 H 2.190042 1.744910 3.016338 4.071456 2.266371 13 H 4.214596 4.221641 2.413910 4.192046 4.716428 14 H 3.353631 3.730346 3.036911 4.116508 3.471643 15 H 2.739568 4.392292 4.116508 3.036911 2.597701 16 H 3.474463 5.099041 4.192046 2.413910 3.765234 11 12 13 14 15 11 H 0.000000 12 H 2.872515 0.000000 13 H 5.099041 3.765234 0.000000 14 H 4.392292 2.597701 1.821285 0.000000 15 H 3.730345 3.471644 3.412973 2.340420 0.000000 16 H 4.221641 4.716429 3.559748 3.412973 1.821285 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5699226 3.4042957 2.2439734 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 226.6295478342 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) = -231.669229324 A.U. after 10 cycles Convg = 0.5866D-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. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-12 3.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 2.07D-08. Inverted reduced A of dimension 312 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 -0.000592980 -0.001220698 -0.000036762 2 6 0.001980533 -0.000134675 0.000488624 3 6 0.011408490 0.001123035 -0.000315398 4 6 -0.011408491 0.001123040 -0.000315392 5 6 -0.001980532 -0.000134673 0.000488628 6 6 0.000592980 -0.001220703 -0.000036768 7 1 -0.000045801 -0.000068081 -0.000056951 8 1 0.000120441 0.000105011 0.000050579 9 1 -0.000120441 0.000105012 0.000050579 10 1 0.000028495 -0.000138923 0.000002389 11 1 0.000045800 -0.000068081 -0.000056953 12 1 -0.000028494 -0.000138921 0.000002390 13 1 0.001517721 0.000385547 -0.000107563 14 1 0.001018605 -0.000051220 -0.000024920 15 1 -0.001018605 -0.000051219 -0.000024919 16 1 -0.001517720 0.000385548 -0.000107563 ------------------------------------------------------------------- Cartesian Forces: Max 0.011408491 RMS 0.002424695 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 = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 4.93681 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798122 1.211056 -0.201812 2 6 0 1.386446 -0.029076 0.424484 3 6 0 1.477385 -1.186058 -0.192454 4 6 0 -1.477386 -1.186057 -0.192453 5 6 0 -1.386446 -0.029075 0.424484 6 6 0 -0.798121 1.211056 -0.201813 7 1 0 1.147466 2.092353 0.320890 8 1 0 1.652566 0.038611 1.464453 9 1 0 -1.652566 0.038613 1.464453 10 1 0 -1.132435 1.291734 -1.228860 11 1 0 -1.147465 2.092354 0.320889 12 1 0 1.132436 1.291734 -1.228860 13 1 0 1.822042 -2.071784 0.306478 14 1 0 1.199091 -1.302375 -1.222763 15 1 0 -1.199092 -1.302375 -1.222763 16 1 0 -1.822043 -2.071783 0.306479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508741 0.000000 3 C 2.491514 1.314340 0.000000 4 C 3.305174 3.149723 2.954771 0.000000 5 C 2.588921 2.772893 3.149723 1.314340 0.000000 6 C 1.596243 2.588921 3.305173 2.491514 1.508741 7 H 1.082564 2.137359 3.334719 4.230998 3.306343 8 H 2.209330 1.075609 2.067811 3.747232 3.212742 9 H 3.186994 3.212742 3.747233 2.067811 1.075609 10 H 2.188238 3.289810 3.744964 2.707873 2.131339 11 H 2.198911 3.306343 4.230998 3.334719 2.137360 12 H 1.083098 2.131339 2.707874 3.744965 3.289811 13 H 3.476177 2.091967 1.073421 3.452487 3.805389 14 H 2.742345 2.090411 1.073553 2.870296 3.319597 15 H 3.368759 3.319597 2.870295 1.073553 2.090411 16 H 4.230916 3.805389 3.452488 1.073421 2.091967 6 7 8 9 10 6 C 0.000000 7 H 2.198911 0.000000 8 H 3.186995 2.404312 0.000000 9 H 2.209330 3.655922 3.305132 0.000000 10 H 1.083098 2.870656 4.071914 3.015756 0.000000 11 H 1.082564 2.294931 3.655923 2.404312 1.744403 12 H 2.188238 1.744403 3.015756 4.071914 2.264872 13 H 4.230916 4.218447 2.413171 4.227006 4.732806 14 H 3.368759 3.729573 3.037271 4.141416 3.487901 15 H 2.742345 4.406062 4.141416 3.037271 2.594972 16 H 3.476177 5.114511 4.227006 2.413171 3.761126 11 12 13 14 15 11 H 0.000000 12 H 2.870656 0.000000 13 H 5.114511 3.761126 0.000000 14 H 4.406061 2.594973 1.821712 0.000000 15 H 3.729573 3.487903 3.472437 2.398183 0.000000 16 H 4.218447 4.732807 3.644085 3.472437 1.821712 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5855563 3.3445793 2.2225701 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 226.1538654662 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) = -231.670721463 A.U. after 10 cycles Convg = 0.5435D-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= 8.00D-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. 21 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 2.01D-08. Inverted reduced A of dimension 312 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 -0.000388526 -0.001183816 -0.000065432 2 6 0.001873797 -0.000164771 0.000467712 3 6 0.010007645 0.001149086 -0.000271366 4 6 -0.010007645 0.001149091 -0.000271360 5 6 -0.001873796 -0.000164769 0.000467716 6 6 0.000388526 -0.001183820 -0.000065438 7 1 -0.000034867 -0.000060176 -0.000065685 8 1 0.000061042 0.000070653 0.000062244 9 1 -0.000061041 0.000070654 0.000062244 10 1 0.000026607 -0.000141411 -0.000005353 11 1 0.000034866 -0.000060176 -0.000065687 12 1 -0.000026607 -0.000141409 -0.000005352 13 1 0.001269883 0.000331936 -0.000082161 14 1 0.000962215 -0.000001505 -0.000039961 15 1 -0.000962215 -0.000001505 -0.000039960 16 1 -0.001269883 0.000331937 -0.000082160 ------------------------------------------------------------------- Cartesian Forces: Max 0.010007645 RMS 0.002136588 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 = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 5.22735 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797189 1.207774 -0.202039 2 6 0 1.391376 -0.029166 0.426007 3 6 0 1.504039 -1.183008 -0.193433 4 6 0 -1.504040 -1.183008 -0.193432 5 6 0 -1.391376 -0.029166 0.426007 6 6 0 -0.797189 1.207774 -0.202040 7 1 0 1.146407 2.090480 0.318565 8 1 0 1.653583 0.040566 1.466875 9 1 0 -1.653583 0.040567 1.466876 10 1 0 -1.131650 1.286931 -1.229177 11 1 0 -1.146407 2.090481 0.318563 12 1 0 1.131651 1.286932 -1.229176 13 1 0 1.862204 -2.063622 0.304998 14 1 0 1.230090 -1.301965 -1.224844 15 1 0 -1.230091 -1.301965 -1.224843 16 1 0 -1.862205 -2.063621 0.304999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509145 0.000000 3 C 2.493100 1.314439 0.000000 4 C 3.318367 3.177811 3.008078 0.000000 5 C 2.591192 2.782752 3.177811 1.314439 0.000000 6 C 1.594378 2.591192 3.318367 2.493100 1.509145 7 H 1.082660 2.136459 3.332532 4.242963 3.308290 8 H 2.209312 1.075650 2.067878 3.771516 3.218702 9 H 3.186523 3.218702 3.771516 2.067878 1.075650 10 H 2.186710 3.292022 3.757689 2.704078 2.130540 11 H 2.197217 3.308291 4.242963 3.332532 2.136459 12 H 1.083116 2.130540 2.704079 3.757690 3.292022 13 H 3.477553 2.091730 1.073404 3.515040 3.839197 14 H 2.744508 2.090775 1.073782 2.924624 3.349241 15 H 3.384491 3.349240 2.924624 1.073782 2.090775 16 H 4.246350 3.839197 3.515041 1.073404 2.091730 6 7 8 9 10 6 C 0.000000 7 H 2.197217 0.000000 8 H 3.186523 2.403746 0.000000 9 H 2.209312 3.655230 3.307165 0.000000 10 H 1.083116 2.868927 4.071811 3.015715 0.000000 11 H 1.082660 2.292814 3.655231 2.403746 1.743964 12 H 2.186710 1.743964 3.015715 4.071811 2.263301 13 H 4.246350 4.215343 2.412694 4.258911 4.747954 14 H 3.384491 3.727975 3.037612 4.166931 3.504315 15 H 2.744508 4.420242 4.166931 3.037613 2.590771 16 H 3.477553 5.129180 4.258911 2.412694 3.756808 11 12 13 14 15 11 H 0.000000 12 H 2.868926 0.000000 13 H 5.129181 3.756809 0.000000 14 H 4.420241 2.590772 1.822116 0.000000 15 H 3.727975 3.504316 3.533104 2.460181 0.000000 16 H 4.215343 4.747955 3.724408 3.533104 1.822116 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6027109 3.2855963 2.2015264 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 225.6860586500 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) = -231.672033139 A.U. after 10 cycles Convg = 0.4307D-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. 21 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 1.94D-08. Inverted reduced A of dimension 312 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 -0.000263108 -0.001124828 -0.000097892 2 6 0.001654627 -0.000202839 0.000448712 3 6 0.008776385 0.001159872 -0.000231489 4 6 -0.008776386 0.001159876 -0.000231482 5 6 -0.001654626 -0.000202836 0.000448715 6 6 0.000263108 -0.001124833 -0.000097899 7 1 -0.000026992 -0.000054265 -0.000070668 8 1 0.000000460 0.000039062 0.000069039 9 1 -0.000000460 0.000039063 0.000069039 10 1 0.000023992 -0.000140820 -0.000010574 11 1 0.000026992 -0.000054265 -0.000070670 12 1 -0.000023991 -0.000140818 -0.000010573 13 1 0.001064135 0.000285011 -0.000059778 14 1 0.000906201 0.000038804 -0.000047351 15 1 -0.000906201 0.000038804 -0.000047350 16 1 -0.001064135 0.000285012 -0.000059778 ------------------------------------------------------------------- Cartesian Forces: Max 0.008776386 RMS 0.001880002 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 = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 5.51788 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796456 1.204261 -0.202404 2 6 0 1.396151 -0.029389 0.427689 3 6 0 1.530635 -1.179588 -0.194405 4 6 0 -1.530636 -1.179587 -0.194404 5 6 0 -1.396151 -0.029388 0.427689 6 6 0 -0.796455 1.204262 -0.202404 7 1 0 1.145482 2.088569 0.315801 8 1 0 1.652419 0.041732 1.469986 9 1 0 -1.652419 0.041733 1.469987 10 1 0 -1.130870 1.281549 -1.229716 11 1 0 -1.145482 2.088570 0.315800 12 1 0 1.130872 1.281549 -1.229715 13 1 0 1.900434 -2.055487 0.303804 14 1 0 1.263273 -1.300235 -1.227564 15 1 0 -1.263274 -1.300235 -1.227563 16 1 0 -1.900435 -2.055486 0.303805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509484 0.000000 3 C 2.494357 1.314551 0.000000 4 C 3.331389 3.205626 3.061271 0.000000 5 C 2.593536 2.792301 3.205626 1.314551 0.000000 6 C 1.592911 2.593536 3.331389 2.494357 1.509484 7 H 1.082754 2.135673 3.330090 4.254734 3.310311 8 H 2.209307 1.075693 2.068006 3.793897 3.222611 9 H 3.185177 3.222611 3.793897 2.068006 1.075693 10 H 2.185390 3.294144 3.769970 2.699791 2.129770 11 H 2.195827 3.310312 4.254734 3.330090 2.135673 12 H 1.083133 2.129770 2.699791 3.769971 3.294144 13 H 3.478645 2.091584 1.073388 3.575983 3.871420 14 H 2.746156 2.091069 1.073991 2.981258 3.380451 15 H 3.400873 3.380451 2.981258 1.073991 2.091069 16 H 4.260918 3.871420 3.575983 1.073388 2.091584 6 7 8 9 10 6 C 0.000000 7 H 2.195827 0.000000 8 H 3.185177 2.403887 0.000000 9 H 2.209307 3.653756 3.304838 0.000000 10 H 1.083133 2.867348 4.070901 3.016214 0.000000 11 H 1.082754 2.290964 3.653757 2.403887 1.743593 12 H 2.185390 1.743593 3.016214 4.070902 2.261742 13 H 4.260917 4.212279 2.412430 4.287316 4.761963 14 H 3.400873 3.725566 3.037941 4.192722 3.521013 15 H 2.746156 4.434870 4.192722 3.037941 2.585177 16 H 3.478645 5.143048 4.287315 2.412430 3.752294 11 12 13 14 15 11 H 0.000000 12 H 2.867348 0.000000 13 H 5.143049 3.752295 0.000000 14 H 4.434870 2.585178 1.822489 0.000000 15 H 3.725566 3.521015 3.595071 2.526546 0.000000 16 H 4.212279 4.761964 3.800869 3.595072 1.822489 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6212624 3.2279591 2.1810807 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 225.2332366307 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) = -231.673187398 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= 2.08D+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. 21 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= 9.67D-15 1.86D-08. Inverted reduced A of dimension 312 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 -0.000183385 -0.001049192 -0.000131863 2 6 0.001374911 -0.000248818 0.000429184 3 6 0.007702357 0.001160227 -0.000193859 4 6 -0.007702358 0.001160230 -0.000193852 5 6 -0.001374910 -0.000248815 0.000429186 6 6 0.000183385 -0.001049197 -0.000131871 7 1 -0.000020545 -0.000049548 -0.000072783 8 1 -0.000059749 0.000009172 0.000070407 9 1 0.000059749 0.000009173 0.000070407 10 1 0.000020546 -0.000137669 -0.000014093 11 1 0.000020544 -0.000049548 -0.000072785 12 1 -0.000020546 -0.000137667 -0.000014092 13 1 0.000892717 0.000243807 -0.000039652 14 1 0.000854382 0.000072019 -0.000047342 15 1 -0.000854382 0.000072019 -0.000047341 16 1 -0.000892717 0.000243807 -0.000039651 ------------------------------------------------------------------- Cartesian Forces: Max 0.007702358 RMS 0.001653658 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 = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 5.80841 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795862 1.200574 -0.202939 2 6 0 1.400476 -0.029791 0.429532 3 6 0 1.557145 -1.175793 -0.195355 4 6 0 -1.557146 -1.175793 -0.195354 5 6 0 -1.400476 -0.029790 0.429532 6 6 0 -0.795861 1.200575 -0.202939 7 1 0 1.144701 2.086602 0.312642 8 1 0 1.648564 0.041951 1.473815 9 1 0 -1.648564 0.041952 1.473815 10 1 0 -1.130146 1.275632 -1.230472 11 1 0 -1.144701 2.086603 0.312641 12 1 0 1.130147 1.275633 -1.230472 13 1 0 1.936735 -2.047410 0.302968 14 1 0 1.298746 -1.297135 -1.230907 15 1 0 -1.298746 -1.297135 -1.230906 16 1 0 -1.936736 -2.047409 0.302969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509760 0.000000 3 C 2.495342 1.314667 0.000000 4 C 3.344222 3.232852 3.114292 0.000000 5 C 2.595711 2.800952 3.232852 1.314667 0.000000 6 C 1.591723 2.595711 3.344222 2.495342 1.509760 7 H 1.082847 2.134995 3.327370 4.266293 3.312205 8 H 2.209301 1.075742 2.068184 3.813870 3.223712 9 H 3.182629 3.223712 3.813870 2.068184 1.075742 10 H 2.184254 3.296026 3.781863 2.695047 2.129042 11 H 2.194687 3.312206 4.266293 3.327370 2.134995 12 H 1.083146 2.129042 2.695048 3.781865 3.296027 13 H 3.479502 2.091501 1.073373 3.635278 3.901767 14 H 2.747392 2.091308 1.074180 3.040265 3.413066 15 H 3.417990 3.413066 3.040265 1.074180 2.091308 16 H 4.274626 3.901766 3.635278 1.073373 2.091501 6 7 8 9 10 6 C 0.000000 7 H 2.194687 0.000000 8 H 3.182629 2.404745 0.000000 9 H 2.209301 3.651198 3.297128 0.000000 10 H 1.083146 2.865974 4.068952 3.017265 0.000000 11 H 1.082847 2.289402 3.651199 2.404745 1.743297 12 H 2.184254 1.743297 3.017265 4.068952 2.260294 13 H 4.274626 4.209212 2.412333 4.311692 4.774914 14 H 3.417989 3.722358 3.038263 4.218449 3.538170 15 H 2.747392 4.450018 4.218448 3.038263 2.578286 16 H 3.479502 5.156102 4.311691 2.412334 3.747616 11 12 13 14 15 11 H 0.000000 12 H 2.865973 0.000000 13 H 5.156103 3.747616 0.000000 14 H 4.450017 2.578286 1.822831 0.000000 15 H 3.722358 3.538172 3.658418 2.597492 0.000000 16 H 4.209212 4.774915 3.873471 3.658419 1.822831 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6410702 3.1721647 2.1614292 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 224.8010255757 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= 12346391 trying DSYEV. SCF Done: E(RHF) = -231.674205869 A.U. after 9 cycles Convg = 0.8938D-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. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-12 2.70D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.16D-15 1.78D-08. Inverted reduced A of dimension 312 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 -0.000131944 -0.000964433 -0.000165043 2 6 0.001073490 -0.000300559 0.000407937 3 6 0.006772324 0.001154833 -0.000157704 4 6 -0.006772325 0.001154835 -0.000157696 5 6 -0.001073490 -0.000300557 0.000407938 6 6 0.000131944 -0.000964438 -0.000165052 7 1 -0.000015036 -0.000045602 -0.000072727 8 1 -0.000117419 -0.000019362 0.000065109 9 1 0.000117419 -0.000019362 0.000065109 10 1 0.000016555 -0.000132570 -0.000016361 11 1 0.000015036 -0.000045602 -0.000072729 12 1 -0.000016554 -0.000132568 -0.000016360 13 1 0.000749830 0.000207529 -0.000021747 14 1 0.000808300 0.000100162 -0.000039464 15 1 -0.000808300 0.000100162 -0.000039463 16 1 -0.000749830 0.000207530 -0.000021746 ------------------------------------------------------------------- Cartesian Forces: Max 0.006772325 RMS 0.001456618 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 6.09892 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795365 1.196769 -0.203671 2 6 0 1.404097 -0.030422 0.431526 3 6 0 1.583518 -1.171625 -0.196258 4 6 0 -1.583519 -1.171625 -0.196257 5 6 0 -1.404097 -0.030421 0.431526 6 6 0 -0.795364 1.196769 -0.203672 7 1 0 1.144080 2.084564 0.309141 8 1 0 1.641577 0.041060 1.478347 9 1 0 -1.641577 0.041062 1.478347 10 1 0 -1.129527 1.269247 -1.231439 11 1 0 -1.144079 2.084565 0.309140 12 1 0 1.129528 1.269248 -1.231438 13 1 0 1.971059 -2.039434 0.302559 14 1 0 1.336584 -1.292608 -1.234822 15 1 0 -1.336585 -1.292608 -1.234821 16 1 0 -1.971060 -2.039433 0.302560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509976 0.000000 3 C 2.496104 1.314782 0.000000 4 C 3.356849 3.259188 3.167038 0.000000 5 C 2.597518 2.808194 3.259188 1.314782 0.000000 6 C 1.590729 2.597518 3.356848 2.496104 1.509976 7 H 1.082940 2.134421 3.324350 4.277615 3.313811 8 H 2.209281 1.075798 2.068400 3.830947 3.221347 9 H 3.178605 3.221347 3.830947 2.068400 1.075798 10 H 2.183293 3.297551 3.793425 2.689901 2.128375 11 H 2.193764 3.313812 4.277615 3.324350 2.134421 12 H 1.083155 2.128375 2.689901 3.793427 3.297552 13 H 3.480163 2.091461 1.073358 3.692822 3.929942 14 H 2.748307 2.091504 1.074350 3.101654 3.446907 15 H 3.435910 3.446906 3.101653 1.074350 2.091504 16 H 4.287468 3.929942 3.692822 1.073358 2.091461 6 7 8 9 10 6 C 0.000000 7 H 2.193764 0.000000 8 H 3.178605 2.406336 0.000000 9 H 2.209281 3.647304 3.283154 0.000000 10 H 1.083155 2.864859 4.065760 3.018870 0.000000 11 H 1.082940 2.288159 3.647306 2.406336 1.743083 12 H 2.183293 1.743083 3.018870 4.065760 2.259056 13 H 4.287468 4.206102 2.412362 4.331522 4.786873 14 H 3.435910 3.718356 3.038582 4.243749 3.555956 15 H 2.748307 4.465737 4.243749 3.038582 2.570212 16 H 3.480163 5.168316 4.331521 2.412362 3.742819 11 12 13 14 15 11 H 0.000000 12 H 2.864859 0.000000 13 H 5.168316 3.742820 0.000000 14 H 4.465737 2.570213 1.823143 0.000000 15 H 3.718356 3.555958 3.723143 2.673169 0.000000 16 H 4.206102 4.786875 3.942119 3.723144 1.823143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6620065 3.1186255 2.1427358 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 224.3941930202 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) = -231.675108920 A.U. after 10 cycles Convg = 0.5161D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-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. 21 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= 8.69D-15 1.69D-08. Inverted reduced A of dimension 312 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 -0.000098974 -0.000877457 -0.000195205 2 6 0.000778775 -0.000355118 0.000384606 3 6 0.005973372 0.001146888 -0.000122890 4 6 -0.005973374 0.001146889 -0.000122882 5 6 -0.000778775 -0.000355116 0.000384608 6 6 0.000098975 -0.000877462 -0.000195215 7 1 -0.000010358 -0.000042240 -0.000071054 8 1 -0.000170089 -0.000046375 0.000051853 9 1 0.000170089 -0.000046374 0.000051853 10 1 0.000012339 -0.000126145 -0.000017646 11 1 0.000010357 -0.000042240 -0.000071056 12 1 -0.000012338 -0.000126143 -0.000017645 13 1 0.000631328 0.000175875 -0.000006547 14 1 0.000767806 0.000124571 -0.000023117 15 1 -0.000767806 0.000124571 -0.000023117 16 1 -0.000631328 0.000175875 -0.000006546 ------------------------------------------------------------------- Cartesian Forces: Max 0.005973374 RMS 0.001287799 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 6.38941 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794932 1.192900 -0.204618 2 6 0 1.406820 -0.031323 0.433641 3 6 0 1.609682 -1.167090 -0.197083 4 6 0 -1.609682 -1.167090 -0.197082 5 6 0 -1.406820 -0.031322 0.433641 6 6 0 -0.794931 1.192900 -0.204618 7 1 0 1.143630 2.082443 0.305365 8 1 0 1.631179 0.038922 1.483501 9 1 0 -1.631178 0.038924 1.483501 10 1 0 -1.129056 1.262483 -1.232604 11 1 0 -1.143629 2.082444 0.305364 12 1 0 1.129057 1.262484 -1.232603 13 1 0 2.003361 -2.031603 0.302624 14 1 0 1.376763 -1.286609 -1.239205 15 1 0 -1.376764 -1.286609 -1.239204 16 1 0 -2.003362 -2.031602 0.302625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510134 0.000000 3 C 2.496683 1.314889 0.000000 4 C 3.369240 3.284366 3.219364 0.000000 5 C 2.598809 2.813640 3.284366 1.314889 0.000000 6 C 1.589863 2.598809 3.369240 2.496683 1.510134 7 H 1.083033 2.133948 3.321013 4.288665 3.315004 8 H 2.209235 1.075861 2.068645 3.844737 3.215055 9 H 3.172920 3.215055 3.844737 2.068645 1.075861 10 H 2.182505 3.298632 3.804710 2.684424 2.127783 11 H 2.193032 3.315005 4.288665 3.321013 2.133948 12 H 1.083160 2.127783 2.684425 3.804711 3.298633 13 H 3.480663 2.091446 1.073346 3.748489 3.955707 14 H 2.748975 2.091665 1.074502 3.165306 3.481737 15 H 3.454649 3.481737 3.165306 1.074502 2.091665 16 H 4.299437 3.955707 3.748489 1.073346 2.091446 6 7 8 9 10 6 C 0.000000 7 H 2.193032 0.000000 8 H 3.172920 2.408669 0.000000 9 H 2.209235 3.641914 3.262357 0.000000 10 H 1.083160 2.864050 4.061185 3.021002 0.000000 11 H 1.083033 2.287259 3.641916 2.408670 1.742955 12 H 2.182505 1.742955 3.021002 4.061185 2.258114 13 H 4.299436 4.202918 2.412481 4.346427 4.797913 14 H 3.454648 3.713565 3.038896 4.268241 3.574500 15 H 2.748975 4.482030 4.268241 3.038896 2.561108 16 H 3.480663 5.179665 4.346426 2.412481 3.737959 11 12 13 14 15 11 H 0.000000 12 H 2.864050 0.000000 13 H 5.179666 3.737959 0.000000 14 H 4.482030 2.561109 1.823425 0.000000 15 H 3.713565 3.574502 3.789128 2.753527 0.000000 16 H 4.202918 4.797914 4.006722 3.789129 1.823425 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6839754 3.0676575 2.1251207 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 224.0165833254 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= 12346391 trying DSYEV. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 12346391 trying DSYEV. SCF Done: E(RHF) = -231.675915405 A.U. after 10 cycles Convg = 0.4950D-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 9.32D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-07 7.54D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-10 4.98D-06. 21 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= 8.27D-15 1.60D-08. Inverted reduced A of dimension 312 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 -0.000078262 -0.000793605 -0.000220333 2 6 0.000511126 -0.000409223 0.000358879 3 6 0.005292825 0.001137703 -0.000089451 4 6 -0.005292826 0.001137704 -0.000089442 5 6 -0.000511126 -0.000409221 0.000358880 6 6 0.000078263 -0.000793611 -0.000220344 7 1 -0.000006527 -0.000039368 -0.000068147 8 1 -0.000215421 -0.000071349 0.000030174 9 1 0.000215421 -0.000071348 0.000030174 10 1 0.000008209 -0.000118871 -0.000018115 11 1 0.000006526 -0.000039368 -0.000068149 12 1 -0.000008207 -0.000118868 -0.000018114 13 1 0.000533867 0.000148861 0.000005406 14 1 0.000731814 0.000145851 0.000001587 15 1 -0.000731814 0.000145850 0.000001588 16 1 -0.000533867 0.000148861 0.000005407 ------------------------------------------------------------------- Cartesian Forces: Max 0.005292826 RMS 0.001145563 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 6.67989 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794538 1.189014 -0.205780 2 6 0 1.408534 -0.032527 0.435832 3 6 0 1.635556 -1.162203 -0.197790 4 6 0 -1.635556 -1.162202 -0.197789 5 6 0 -1.408534 -0.032526 0.435832 6 6 0 -0.794538 1.189014 -0.205781 7 1 0 1.143351 2.080228 0.301401 8 1 0 1.617317 0.035450 1.489120 9 1 0 -1.617316 0.035451 1.489120 10 1 0 -1.128764 1.255450 -1.233943 11 1 0 -1.143351 2.080228 0.301399 12 1 0 1.128765 1.255451 -1.233942 13 1 0 2.033646 -2.023952 0.303174 14 1 0 1.419127 -1.279131 -1.243891 15 1 0 -1.419128 -1.279131 -1.243890 16 1 0 -2.033647 -2.023951 0.303175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510238 0.000000 3 C 2.497117 1.314985 0.000000 4 C 3.381367 3.308191 3.271112 0.000000 5 C 2.599491 2.817068 3.308191 1.314985 0.000000 6 C 1.589076 2.599491 3.381366 2.497117 1.510238 7 H 1.083127 2.133571 3.317350 4.299403 3.315708 8 H 2.209154 1.075930 2.068905 3.855025 3.204654 9 H 3.165507 3.204654 3.855025 2.068905 1.075930 10 H 2.181885 3.299229 3.815772 2.678711 2.127276 11 H 2.192466 3.315709 4.299404 3.317350 2.133571 12 H 1.083161 2.127276 2.678712 3.815774 3.299230 13 H 3.481031 2.091444 1.073337 3.802186 3.978942 14 H 2.749459 2.091794 1.074635 3.230958 3.517266 15 H 3.474152 3.517266 3.230958 1.074635 2.091794 16 H 4.310547 3.978942 3.802187 1.073337 2.091444 6 7 8 9 10 6 C 0.000000 7 H 2.192466 0.000000 8 H 3.165508 2.411729 0.000000 9 H 2.209154 3.634979 3.234633 0.000000 10 H 1.083161 2.863572 4.055173 3.023599 0.000000 11 H 1.083127 2.286702 3.634981 2.411729 1.742913 12 H 2.181885 1.742913 3.023599 4.055173 2.257529 13 H 4.310546 4.199634 2.412661 4.356275 4.808123 14 H 3.474151 3.708001 3.039202 4.291557 3.593876 15 H 2.749459 4.498835 4.291557 3.039202 2.551178 16 H 3.481031 5.190145 4.356275 2.412661 3.733098 11 12 13 14 15 11 H 0.000000 12 H 2.863571 0.000000 13 H 5.190146 3.733098 0.000000 14 H 4.498834 2.551179 1.823678 0.000000 15 H 3.708000 3.593879 3.856140 2.838255 0.000000 16 H 4.199633 4.808124 4.067293 3.856141 1.823678 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7069257 3.0194430 2.1086380 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 223.6706278784 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) = -231.676642126 A.U. after 10 cycles Convg = 0.3867D-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. 21 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= 7.91D-15 1.51D-08. Inverted reduced A of dimension 312 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 -0.000065664 -0.000716401 -0.000238852 2 6 0.000283793 -0.000459749 0.000330162 3 6 0.004717583 0.001127141 -0.000057357 4 6 -0.004717584 0.001127141 -0.000057347 5 6 -0.000283793 -0.000459746 0.000330163 6 6 0.000065665 -0.000716407 -0.000238863 7 1 -0.000003549 -0.000036936 -0.000064229 8 1 -0.000251269 -0.000093506 0.000001000 9 1 0.000251268 -0.000093505 0.000001000 10 1 0.000004380 -0.000111046 -0.000017901 11 1 0.000003548 -0.000036936 -0.000064232 12 1 -0.000004379 -0.000111044 -0.000017900 13 1 0.000454660 0.000126552 0.000013846 14 1 0.000698572 0.000163946 0.000033331 15 1 -0.000698572 0.000163945 0.000033332 16 1 -0.000454661 0.000126552 0.000013847 ------------------------------------------------------------------- Cartesian Forces: Max 0.004717584 RMS 0.001027412 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 6.97037 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794165 1.185147 -0.207142 2 6 0 1.409226 -0.034047 0.438035 3 6 0 1.661078 -1.156987 -0.198342 4 6 0 -1.661079 -1.156986 -0.198342 5 6 0 -1.409226 -0.034046 0.438035 6 6 0 -0.794164 1.185147 -0.207143 7 1 0 1.143231 2.077903 0.297349 8 1 0 1.600201 0.030629 1.494976 9 1 0 -1.600201 0.030630 1.494976 10 1 0 -1.128665 1.248273 -1.235422 11 1 0 -1.143231 2.077904 0.297346 12 1 0 1.128666 1.248274 -1.235421 13 1 0 2.062019 -2.016495 0.304186 14 1 0 1.463391 -1.270223 -1.248664 15 1 0 -1.463392 -1.270223 -1.248663 16 1 0 -2.062020 -2.016493 0.304187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510294 0.000000 3 C 2.497440 1.315067 0.000000 4 C 3.393212 3.330576 3.322157 0.000000 5 C 2.599542 2.818451 3.330576 1.315067 0.000000 6 C 1.588329 2.599542 3.393212 2.497440 1.510294 7 H 1.083223 2.133279 3.313365 4.309800 3.315895 8 H 2.209030 1.076001 2.069170 3.861826 3.190291 9 H 3.156438 3.190291 3.861826 2.069170 1.076001 10 H 2.181426 3.299347 3.826680 2.672877 2.126856 11 H 2.192037 3.315896 4.309800 3.313365 2.133279 12 H 1.083159 2.126856 2.672878 3.826681 3.299348 13 H 3.481296 2.091447 1.073332 3.853926 3.999695 14 H 2.749813 2.091894 1.074746 3.298229 3.553170 15 H 3.494305 3.553170 3.298229 1.074746 2.091894 16 H 4.320851 3.999695 3.853926 1.073332 2.091447 6 7 8 9 10 6 C 0.000000 7 H 2.192037 0.000000 8 H 3.156439 2.415464 0.000000 9 H 2.209030 3.626577 3.200401 0.000000 10 H 1.083159 2.863422 4.047770 3.026562 0.000000 11 H 1.083223 2.286463 3.626578 2.415464 1.742952 12 H 2.181426 1.742951 3.026562 4.047770 2.257331 13 H 4.320850 4.196226 2.412876 4.361256 4.817630 14 H 3.494305 3.701703 3.039489 4.313395 3.614105 15 H 2.749813 4.516037 4.313395 3.039489 2.540677 16 H 3.481296 5.199785 4.361255 2.412876 3.728304 11 12 13 14 15 11 H 0.000000 12 H 2.863421 0.000000 13 H 5.199786 3.728304 0.000000 14 H 4.516036 2.540678 1.823902 0.000000 15 H 3.701703 3.614107 3.923874 2.926783 0.000000 16 H 4.196226 4.817632 4.124039 3.923875 1.823902 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7308604 2.9739908 2.0932550 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 223.3567970749 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= 12346391 trying DSYEV. SCF Done: E(RHF) = -231.677303236 A.U. after 10 cycles Convg = 0.2842D-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 4.61D-06. 21 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= 7.59D-15 1.48D-08. Inverted reduced A of dimension 312 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 -0.000058207 -0.000647690 -0.000249829 2 6 0.000103892 -0.000503960 0.000297593 3 6 0.004233613 0.001114213 -0.000026376 4 6 -0.004233614 0.001114213 -0.000026365 5 6 -0.000103893 -0.000503957 0.000297594 6 6 0.000058208 -0.000647696 -0.000249842 7 1 -0.000001403 -0.000034928 -0.000059469 8 1 -0.000276030 -0.000112044 -0.000033115 9 1 0.000276030 -0.000112043 -0.000033114 10 1 0.000001028 -0.000102843 -0.000017153 11 1 0.000001402 -0.000034928 -0.000059472 12 1 -0.000001026 -0.000102840 -0.000017152 13 1 0.000391126 0.000108821 0.000018996 14 1 0.000666102 0.000178431 0.000069353 15 1 -0.000666101 0.000178430 0.000069354 16 1 -0.000391127 0.000108822 0.000018997 ------------------------------------------------------------------- Cartesian Forces: Max 0.004233614 RMS 0.000929948 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 7.26086 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793797 1.181320 -0.208674 2 6 0 1.408977 -0.035883 0.440179 3 6 0 1.686224 -1.151472 -0.198704 4 6 0 -1.686225 -1.151472 -0.198703 5 6 0 -1.408977 -0.035882 0.440179 6 6 0 -0.793797 1.181320 -0.208675 7 1 0 1.143245 2.075455 0.293315 8 1 0 1.580272 0.024518 1.500809 9 1 0 -1.580272 0.024519 1.500809 10 1 0 -1.128758 1.241081 -1.237000 11 1 0 -1.143245 2.075455 0.293313 12 1 0 1.128760 1.241082 -1.236999 13 1 0 2.088697 -2.009214 0.305608 14 1 0 1.509186 -1.259991 -1.253289 15 1 0 -1.509187 -1.259991 -1.253288 16 1 0 -2.088698 -2.009213 0.305609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510311 0.000000 3 C 2.497688 1.315134 0.000000 4 C 3.404780 3.351564 3.372449 0.000000 5 C 2.599001 2.817954 3.351564 1.315134 0.000000 6 C 1.587594 2.599001 3.404779 2.497688 1.510311 7 H 1.083321 2.133056 3.309073 4.319842 3.315592 8 H 2.208861 1.076070 2.069425 3.865397 3.172412 9 H 3.145906 3.172412 3.865398 2.069425 1.076070 10 H 2.181111 3.299040 3.837511 2.667047 2.126520 11 H 2.191712 3.315593 4.319842 3.309073 2.133056 12 H 1.083154 2.126520 2.667047 3.837513 3.299041 13 H 3.481488 2.091450 1.073329 3.903855 4.018193 14 H 2.750091 2.091964 1.074834 3.366687 3.589144 15 H 3.514961 3.589143 3.366686 1.074834 2.091964 16 H 4.330446 4.018192 3.903856 1.073329 2.091450 6 7 8 9 10 6 C 0.000000 7 H 2.191712 0.000000 8 H 3.145907 2.419789 0.000000 9 H 2.208861 3.616894 3.160545 0.000000 10 H 1.083154 2.863571 4.039117 3.029767 0.000000 11 H 1.083321 2.286489 3.616896 2.419789 1.743057 12 H 2.181111 1.743057 3.029767 4.039118 2.257517 13 H 4.330446 4.192678 2.413103 4.361870 4.826600 14 H 3.514960 3.694739 3.039748 4.333564 3.635158 15 H 2.750091 4.533494 4.333563 3.039748 2.529891 16 H 3.481488 5.208657 4.361869 2.413103 3.723645 11 12 13 14 15 11 H 0.000000 12 H 2.863570 0.000000 13 H 5.208658 3.723646 0.000000 14 H 4.533494 2.529892 1.824096 0.000000 15 H 3.694738 3.635161 3.992024 3.018373 0.000000 16 H 4.192678 4.826602 4.177395 3.992026 1.824096 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7558396 2.9311257 2.0788497 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 223.0733767292 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) = -231.677909855 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= 6.99D-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. 21 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 312 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 -0.000053728 -0.000588029 -0.000253134 2 6 -0.000026748 -0.000539916 0.000260499 3 6 0.003826046 0.001097913 0.000003701 4 6 -0.003826047 0.001097911 0.000003713 5 6 0.000026747 -0.000539912 0.000260500 6 6 0.000053730 -0.000588036 -0.000253148 7 1 -0.000000022 -0.000033312 -0.000054043 8 1 -0.000288908 -0.000126351 -0.000068629 9 1 0.000288908 -0.000126350 -0.000068629 10 1 -0.000001728 -0.000094380 -0.000016032 11 1 0.000000021 -0.000033312 -0.000054047 12 1 0.000001730 -0.000094377 -0.000016030 13 1 0.000340819 0.000095220 0.000021519 14 1 0.000632604 0.000188856 0.000106120 15 1 -0.000632604 0.000188855 0.000106120 16 1 -0.000340820 0.000095221 0.000021521 ------------------------------------------------------------------- Cartesian Forces: Max 0.003826047 RMS 0.000849192 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 7.55137 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793428 1.177537 -0.210336 2 6 0 1.407945 -0.038018 0.442193 3 6 0 1.711013 -1.145688 -0.198847 4 6 0 -1.711014 -1.145688 -0.198846 5 6 0 -1.407945 -0.038017 0.442193 6 6 0 -0.793427 1.177537 -0.210337 7 1 0 1.143356 2.072866 0.289400 8 1 0 1.558133 0.017233 1.506359 9 1 0 -1.558133 0.017235 1.506359 10 1 0 -1.129026 1.233990 -1.238634 11 1 0 -1.143356 2.072866 0.289397 12 1 0 1.129028 1.233992 -1.238632 13 1 0 2.113993 -2.002064 0.307375 14 1 0 1.556112 -1.248581 -1.257539 15 1 0 -1.556112 -1.248581 -1.257538 16 1 0 -2.113994 -2.002063 0.307376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510298 0.000000 3 C 2.497893 1.315186 0.000000 4 C 3.416099 3.371316 3.422027 0.000000 5 C 2.597963 2.815891 3.371316 1.315186 0.000000 6 C 1.586856 2.597963 3.416099 2.497893 1.510298 7 H 1.083420 2.132881 3.304498 4.329538 3.314862 8 H 2.208646 1.076131 2.069658 3.866190 3.151686 9 H 3.134195 3.151686 3.866191 2.069658 1.076131 10 H 2.180920 3.298394 3.848356 2.661340 2.126259 11 H 2.191456 3.314863 4.329538 3.304498 2.132881 12 H 1.083147 2.126259 2.661341 3.848359 3.298396 13 H 3.481635 2.091448 1.073328 3.952254 4.034812 14 H 2.750340 2.092009 1.074900 3.435917 3.624940 15 H 3.535961 3.624939 3.435917 1.074900 2.092009 16 H 4.339469 4.034811 3.952255 1.073328 2.091448 6 7 8 9 10 6 C 0.000000 7 H 2.191456 0.000000 8 H 3.134196 2.424593 0.000000 9 H 2.208646 3.606196 3.116266 0.000000 10 H 1.083147 2.863969 4.029430 3.033085 0.000000 11 H 1.083420 2.286712 3.606198 2.424594 1.743215 12 H 2.180920 1.743215 3.033085 4.029430 2.258054 13 H 4.339468 4.188975 2.413318 4.358857 4.835221 14 H 3.535960 3.687193 3.039970 4.352004 3.656977 15 H 2.750340 4.551061 4.352003 3.039970 2.519111 16 H 3.481635 5.216866 4.358857 2.413318 3.719186 11 12 13 14 15 11 H 0.000000 12 H 2.863968 0.000000 13 H 5.216867 3.719187 0.000000 14 H 4.551060 2.519112 1.824260 0.000000 15 H 3.687193 3.656980 4.060340 3.112224 0.000000 16 H 4.188975 4.835223 4.227986 4.060341 1.824260 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7819746 2.8905176 2.0652282 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 222.8167291691 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) = -231.678470082 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 6.61D-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= 7.04D-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 -0.000050694 -0.000537104 -0.000249357 2 6 -0.000110328 -0.000566575 0.000218873 3 6 0.003479898 0.001077607 0.000032838 4 6 -0.003479898 0.001077605 0.000032851 5 6 0.000110326 -0.000566570 0.000218873 6 6 0.000050696 -0.000537111 -0.000249373 7 1 0.000000703 -0.000032034 -0.000048173 8 1 -0.000290063 -0.000136155 -0.000101994 9 1 0.000290062 -0.000136153 -0.000101994 10 1 -0.000003819 -0.000085785 -0.000014691 11 1 -0.000000704 -0.000032034 -0.000048177 12 1 0.000003821 -0.000085782 -0.000014689 13 1 0.000301409 0.000085049 0.000022279 14 1 0.000596784 0.000194996 0.000140226 15 1 -0.000596783 0.000194995 0.000140227 16 1 -0.000301410 0.000085050 0.000022281 ------------------------------------------------------------------- Cartesian Forces: Max 0.003479898 RMS 0.000781098 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 = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 7.84189 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793054 1.173788 -0.212085 2 6 0 1.406335 -0.040427 0.444015 3 6 0 1.735504 -1.139661 -0.198756 4 6 0 -1.735505 -1.139660 -0.198755 5 6 0 -1.406335 -0.040426 0.444015 6 6 0 -0.793053 1.173788 -0.212086 7 1 0 1.143526 2.070120 0.285685 8 1 0 1.534460 0.008929 1.511402 9 1 0 -1.534460 0.008931 1.511402 10 1 0 -1.129442 1.227092 -1.240284 11 1 0 -1.143526 2.070121 0.285682 12 1 0 1.129444 1.227094 -1.240282 13 1 0 2.138276 -1.994979 0.309418 14 1 0 1.603782 -1.236159 -1.261224 15 1 0 -1.603783 -1.236160 -1.261223 16 1 0 -2.138277 -1.994978 0.309420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510265 0.000000 3 C 2.498087 1.315227 0.000000 4 C 3.427219 3.390078 3.471009 0.000000 5 C 2.596555 2.812671 3.390078 1.315227 0.000000 6 C 1.586108 2.596555 3.427219 2.498087 1.510265 7 H 1.083520 2.132732 3.299669 4.338916 3.313800 8 H 2.208390 1.076181 2.069859 3.864785 3.128902 9 H 3.121638 3.128903 3.864786 2.069859 1.076181 10 H 2.180832 3.297519 3.859303 2.655863 2.126061 11 H 2.191239 3.313801 4.338916 3.299669 2.132732 12 H 1.083139 2.126061 2.655864 3.859305 3.297521 13 H 3.481763 2.091441 1.073329 3.999498 4.050020 14 H 2.750604 2.092033 1.074942 3.505565 3.660386 15 H 3.557157 3.660386 3.505565 1.074942 2.092032 16 H 4.348074 4.050020 3.999499 1.073329 2.091441 6 7 8 9 10 6 C 0.000000 7 H 2.191239 0.000000 8 H 3.121639 2.429757 0.000000 9 H 2.208390 3.594787 3.068921 0.000000 10 H 1.083139 2.864553 4.018964 3.036400 0.000000 11 H 1.083520 2.287053 3.594790 2.429758 1.743407 12 H 2.180831 1.743407 3.036400 4.018964 2.258886 13 H 4.348073 4.185107 2.413504 4.353092 4.843686 14 H 3.557156 3.679164 3.040149 4.368783 3.679478 15 H 2.750603 4.568601 4.368783 3.040149 2.508594 16 H 3.481763 5.224540 4.353091 2.413504 3.714978 11 12 13 14 15 11 H 0.000000 12 H 2.864552 0.000000 13 H 5.224541 3.714978 0.000000 14 H 4.568600 2.508595 1.824392 0.000000 15 H 3.679163 3.679482 4.128646 3.207565 0.000000 16 H 4.185107 4.843689 4.276552 4.128648 1.824392 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8094163 2.8517387 2.0521555 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 222.5819064594 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) = -231.678989375 A.U. after 10 cycles Convg = 0.2725D-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= 6.83D-15 1.39D-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 -0.000048080 -0.000494082 -0.000239579 2 6 -0.000151754 -0.000583650 0.000173610 3 6 0.003181043 0.001053049 0.000060645 4 6 -0.003181044 0.001053046 0.000060660 5 6 0.000151751 -0.000583644 0.000173610 6 6 0.000048083 -0.000494090 -0.000239597 7 1 0.000000898 -0.000031014 -0.000042124 8 1 -0.000280558 -0.000141542 -0.000130440 9 1 0.000280557 -0.000141540 -0.000130439 10 1 -0.000005228 -0.000077226 -0.000013260 11 1 -0.000000899 -0.000031014 -0.000042128 12 1 0.000005230 -0.000077223 -0.000013258 13 1 0.000270695 0.000077529 0.000022081 14 1 0.000557994 0.000196937 0.000169068 15 1 -0.000557993 0.000196936 0.000169068 16 1 -0.000270696 0.000077530 0.000022083 ------------------------------------------------------------------- Cartesian Forces: Max 0.003181044 RMS 0.000722047 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 = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 8.13243 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792676 1.170050 -0.213880 2 6 0 1.404372 -0.043079 0.445599 3 6 0 1.759781 -1.133410 -0.198423 4 6 0 -1.759781 -1.133410 -0.198422 5 6 0 -1.404372 -0.043078 0.445599 6 6 0 -0.792675 1.170050 -0.213881 7 1 0 1.143717 2.067204 0.282227 8 1 0 1.509941 -0.000227 1.515770 9 1 0 -1.509941 -0.000224 1.515770 10 1 0 -1.129972 1.220447 -1.241918 11 1 0 -1.143718 2.067205 0.282224 12 1 0 1.129974 1.220449 -1.241916 13 1 0 2.161933 -1.987875 0.311674 14 1 0 1.651844 -1.222892 -1.264206 15 1 0 -1.651844 -1.222892 -1.264204 16 1 0 -2.161935 -1.987874 0.311676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510221 0.000000 3 C 2.498291 1.315257 0.000000 4 C 3.438197 3.408145 3.519562 0.000000 5 C 2.594920 2.808744 3.408145 1.315257 0.000000 6 C 1.585351 2.594920 3.438197 2.498291 1.510221 7 H 1.083622 2.132587 3.294615 4.348017 3.312513 8 H 2.208100 1.076219 2.070020 3.861818 3.104886 9 H 3.108581 3.104887 3.861819 2.070020 1.076219 10 H 2.180820 3.296530 3.870426 2.650695 2.125913 11 H 2.191033 3.312514 4.348018 3.294615 2.132587 12 H 1.083129 2.125913 2.650696 3.870429 3.296532 13 H 3.481891 2.091427 1.073330 4.046005 4.064321 14 H 2.750914 2.092040 1.074965 3.575344 3.695382 15 H 3.578412 3.695382 3.575344 1.074965 2.092040 16 H 4.356422 4.064321 4.046005 1.073330 2.091427 6 7 8 9 10 6 C 0.000000 7 H 2.191033 0.000000 8 H 3.108581 2.435162 0.000000 9 H 2.208100 3.582986 3.019881 0.000000 10 H 1.083129 2.865254 4.007995 3.039615 0.000000 11 H 1.083622 2.287435 3.582989 2.435163 1.743616 12 H 2.180820 1.743616 3.039615 4.007995 2.259946 13 H 4.356422 4.181064 2.413646 4.345487 4.852177 14 H 3.578411 3.670746 3.040281 4.384069 3.702553 15 H 2.750913 4.585995 4.384068 3.040281 2.498551 16 H 3.481891 5.231812 4.345486 2.413646 3.711055 11 12 13 14 15 11 H 0.000000 12 H 2.865252 0.000000 13 H 5.231813 3.711055 0.000000 14 H 4.585994 2.498552 1.824497 0.000000 15 H 3.670745 3.702557 4.196843 3.303688 0.000000 16 H 4.181064 4.852180 4.323868 4.196845 1.824497 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8383384 2.8143262 2.0393877 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 222.3633525721 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) = -231.679471151 A.U. after 10 cycles Convg = 0.2817D-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= 6.65D-15 1.36D-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 -0.000045274 -0.000457877 -0.000225140 2 6 -0.000157583 -0.000591352 0.000126393 3 6 0.002917028 0.001024200 0.000086439 4 6 -0.002917028 0.001024196 0.000086456 5 6 0.000157579 -0.000591344 0.000126393 6 6 0.000045277 -0.000457886 -0.000225160 7 1 0.000000696 -0.000030162 -0.000036166 8 1 -0.000262153 -0.000142883 -0.000152261 9 1 0.000262151 -0.000142880 -0.000152259 10 1 -0.000005981 -0.000068892 -0.000011833 11 1 -0.000000697 -0.000030162 -0.000036171 12 1 0.000005984 -0.000068888 -0.000011831 13 1 0.000246634 0.000071944 0.000021522 14 1 0.000516219 0.000195022 0.000191047 15 1 -0.000516218 0.000195020 0.000191047 16 1 -0.000246635 0.000071945 0.000021525 ------------------------------------------------------------------- Cartesian Forces: Max 0.002917028 RMS 0.000669121 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 = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 8.42297 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792296 1.166292 -0.215685 2 6 0 1.402280 -0.045940 0.446915 3 6 0 1.783933 -1.126948 -0.197853 4 6 0 -1.783934 -1.126948 -0.197852 5 6 0 -1.402280 -0.045939 0.446915 6 6 0 -0.792295 1.166292 -0.215686 7 1 0 1.143893 2.064105 0.279059 8 1 0 1.485220 -0.010064 1.519355 9 1 0 -1.485220 -0.010061 1.519356 10 1 0 -1.130577 1.214085 -1.243514 11 1 0 -1.143894 2.064106 0.279055 12 1 0 1.130580 1.214088 -1.243512 13 1 0 2.185335 -1.980667 0.314086 14 1 0 1.699983 -1.208932 -1.266400 15 1 0 -1.699983 -1.208933 -1.266399 16 1 0 -2.185336 -1.980665 0.314089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510174 0.000000 3 C 2.498523 1.315281 0.000000 4 C 3.449091 3.425822 3.567868 0.000000 5 C 2.593203 2.804559 3.425823 1.315281 0.000000 6 C 1.584591 2.593203 3.449090 2.498523 1.510174 7 H 1.083726 2.132424 3.289365 4.356884 3.311112 8 H 2.207787 1.076241 2.070137 3.857927 3.080433 9 H 3.095360 3.080434 3.857928 2.070137 1.076241 10 H 2.180862 3.295539 3.881780 2.645888 2.125802 11 H 2.190814 3.311113 4.356885 3.289364 2.132424 12 H 1.083120 2.125802 2.645889 3.881784 3.295541 13 H 3.482035 2.091407 1.073331 4.092189 4.078209 14 H 2.751289 2.092039 1.074971 3.645023 3.729884 15 H 3.599604 3.729883 3.645022 1.074971 2.092039 16 H 4.364664 4.078209 4.092190 1.073331 2.091408 6 7 8 9 10 6 C 0.000000 7 H 2.190814 0.000000 8 H 3.095360 2.440700 0.000000 9 H 2.207787 3.571098 2.970440 0.000000 10 H 1.083120 2.866004 3.996797 3.042656 0.000000 11 H 1.083726 2.287787 3.571101 2.440701 1.743827 12 H 2.180862 1.743827 3.042656 3.996797 2.261157 13 H 4.364663 4.176842 2.413734 4.336927 4.860847 14 H 3.599602 3.662029 3.040369 4.398096 3.726071 15 H 2.751288 4.603135 4.398094 3.040369 2.489129 16 H 3.482035 5.238813 4.336925 2.413734 3.707435 11 12 13 14 15 11 H 0.000000 12 H 2.866003 0.000000 13 H 5.238814 3.707436 0.000000 14 H 4.603134 2.489131 1.824576 0.000000 15 H 3.662028 3.726076 4.264880 3.399966 0.000000 16 H 4.176842 4.860850 4.370670 4.264882 1.824576 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8689211 2.7778352 2.0266968 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 222.1555060701 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) = -231.679917426 A.U. after 10 cycles Convg = 0.2871D-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. 22 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= 6.49D-15 1.34D-08. Inverted reduced A of dimension 313 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 -0.000041967 -0.000427284 -0.000207454 2 6 -0.000135312 -0.000590217 0.000079359 3 6 0.002677548 0.000991094 0.000109424 4 6 -0.002677548 0.000991090 0.000109443 5 6 0.000135307 -0.000590208 0.000079360 6 6 0.000041970 -0.000427293 -0.000207476 7 1 0.000000223 -0.000029380 -0.000030542 8 1 -0.000237037 -0.000140724 -0.000166749 9 1 0.000237036 -0.000140721 -0.000166747 10 1 -0.000006148 -0.000060971 -0.000010474 11 1 -0.000000225 -0.000029380 -0.000030547 12 1 0.000006151 -0.000060966 -0.000010471 13 1 0.000227370 0.000067716 0.000020956 14 1 0.000471967 0.000189764 0.000205479 15 1 -0.000471966 0.000189761 0.000205478 16 1 -0.000227371 0.000067717 0.000020959 ------------------------------------------------------------------- Cartesian Forces: Max 0.002677548 RMS 0.000620181 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 = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 8.71352 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791918 1.162479 -0.217470 2 6 0 1.400267 -0.048976 0.447948 3 6 0 1.808048 -1.120283 -0.197058 4 6 0 -1.808048 -1.120283 -0.197057 5 6 0 -1.400267 -0.048975 0.447948 6 6 0 -0.791918 1.162479 -0.217472 7 1 0 1.144024 2.060817 0.276188 8 1 0 1.460877 -0.020421 1.522110 9 1 0 -1.460877 -0.020418 1.522110 10 1 0 -1.131220 1.208008 -1.245057 11 1 0 -1.144024 2.060818 0.276184 12 1 0 1.131223 1.208011 -1.245055 13 1 0 2.208804 -1.973269 0.316608 14 1 0 1.747920 -1.194418 -1.267774 15 1 0 -1.747920 -1.194419 -1.267772 16 1 0 -2.208805 -1.973268 0.316610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510130 0.000000 3 C 2.498788 1.315301 0.000000 4 C 3.459949 3.443402 3.616096 0.000000 5 C 2.591540 2.800534 3.443402 1.315301 0.000000 6 C 1.583836 2.591540 3.459948 2.498788 1.510130 7 H 1.083830 2.132226 3.283944 4.365557 3.309704 8 H 2.207464 1.076250 2.070209 3.853713 3.056270 9 H 3.082284 3.056270 3.853714 2.070209 1.076250 10 H 2.180933 3.294648 3.893397 2.641466 2.125714 11 H 2.190566 3.309705 4.365557 3.283944 2.132226 12 H 1.083112 2.125714 2.641467 3.893401 3.294649 13 H 3.482201 2.091384 1.073332 4.138422 4.092133 14 H 2.751734 2.092033 1.074962 3.714410 3.763884 15 H 3.620619 3.763883 3.714409 1.074962 2.092032 16 H 4.372927 4.092133 4.138423 1.073332 2.091384 6 7 8 9 10 6 C 0.000000 7 H 2.190566 0.000000 8 H 3.082285 2.446276 0.000000 9 H 2.207464 3.559406 2.921754 0.000000 10 H 1.083112 2.866741 3.985627 3.045476 0.000000 11 H 1.083830 2.288048 3.559410 2.446277 1.744025 12 H 2.180933 1.744025 3.045475 3.985628 2.262443 13 H 4.372927 4.172438 2.413762 4.328213 4.869813 14 H 3.620618 3.653090 3.040414 4.411135 3.749882 15 H 2.751734 4.619926 4.411133 3.040414 2.480421 16 H 3.482201 5.245659 4.328211 2.413763 3.704121 11 12 13 14 15 11 H 0.000000 12 H 2.866739 0.000000 13 H 5.245660 3.704122 0.000000 14 H 4.619925 2.480423 1.824633 0.000000 15 H 3.653088 3.749887 4.332728 3.495840 0.000000 16 H 4.172438 4.869817 4.417609 4.332730 1.824633 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9013355 2.7418773 2.0138893 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 221.9532445415 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) = -231.680329386 A.U. after 10 cycles Convg = 0.2874D-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. 21 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= 6.38D-15 1.33D-08. Inverted reduced A of dimension 312 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 -0.000038076 -0.000401036 -0.000187889 2 6 -0.000092935 -0.000581034 0.000034728 3 6 0.002454616 0.000953801 0.000128881 4 6 -0.002454615 0.000953795 0.000128903 5 6 0.000092929 -0.000581022 0.000034729 6 6 0.000038080 -0.000401046 -0.000187915 7 1 -0.000000402 -0.000028578 -0.000025437 8 1 -0.000207603 -0.000135715 -0.000174006 9 1 0.000207601 -0.000135712 -0.000174003 10 1 -0.000005831 -0.000053620 -0.000009220 11 1 0.000000401 -0.000028578 -0.000025443 12 1 0.000005834 -0.000053615 -0.000009217 13 1 0.000211269 0.000064412 0.000020529 14 1 0.000426133 0.000181768 0.000212414 15 1 -0.000426132 0.000181765 0.000212412 16 1 -0.000211270 0.000064414 0.000020532 ------------------------------------------------------------------- Cartesian Forces: Max 0.002454616 RMS 0.000573793 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 = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 9.00407 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791549 1.158576 -0.219212 2 6 0 1.398517 -0.052154 0.448699 3 6 0 1.832190 -1.113419 -0.196057 4 6 0 -1.832191 -1.113419 -0.196056 5 6 0 -1.398517 -0.052152 0.448699 6 6 0 -0.791548 1.158575 -0.219214 7 1 0 1.144084 2.057335 0.273602 8 1 0 1.437400 -0.031152 1.524037 9 1 0 -1.437401 -0.031148 1.524037 10 1 0 -1.131865 1.202195 -1.246540 11 1 0 -1.144084 2.057336 0.273597 12 1 0 1.131868 1.202198 -1.246537 13 1 0 2.232604 -1.965608 0.319198 14 1 0 1.795409 -1.179466 -1.268339 15 1 0 -1.795410 -1.179467 -1.268337 16 1 0 -2.232606 -1.965606 0.319201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510093 0.000000 3 C 2.499086 1.315320 0.000000 4 C 3.470807 3.461136 3.664381 0.000000 5 C 2.590050 2.797034 3.461137 1.315320 0.000000 6 C 1.583097 2.590050 3.470806 2.499086 1.510093 7 H 1.083935 2.131979 3.278376 4.374067 3.308385 8 H 2.207146 1.076245 2.070238 3.849707 3.033021 9 H 3.069622 3.033022 3.849709 2.070238 1.076245 10 H 2.181015 3.293942 3.905279 2.637430 2.125635 11 H 2.190275 3.308387 4.374068 3.278376 2.131979 12 H 1.083105 2.125635 2.637431 3.905283 3.293944 13 H 3.482391 2.091358 1.073334 4.185006 4.106474 14 H 2.752243 2.092027 1.074943 3.783337 3.797397 15 H 3.641354 3.797396 3.783335 1.074943 2.092027 16 H 4.381314 4.106473 4.185007 1.073334 2.091358 6 7 8 9 10 6 C 0.000000 7 H 2.190275 0.000000 8 H 3.069623 2.451815 0.000000 9 H 2.207146 3.548156 2.874802 0.000000 10 H 1.083105 2.867409 3.974715 3.048045 0.000000 11 H 1.083935 2.288168 3.548160 2.451816 1.744199 12 H 2.181015 1.744199 3.048045 3.974716 2.263733 13 H 4.381313 4.167856 2.413733 4.320036 4.879156 14 H 3.641353 3.643993 3.040420 4.423467 3.773820 15 H 2.752243 4.636279 4.423465 3.040420 2.472464 16 H 3.482391 5.252444 4.320034 2.413733 3.701099 11 12 13 14 15 11 H 0.000000 12 H 2.867407 0.000000 13 H 5.252445 3.701100 0.000000 14 H 4.636278 2.472466 1.824673 0.000000 15 H 3.643992 3.773826 4.400361 3.590819 0.000000 16 H 4.167856 4.879161 4.465210 4.400364 1.824673 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9357305 2.7061450 2.0008169 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 221.7521991733 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) = -231.680707832 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 9.08D-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. 21 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= 6.26D-15 1.31D-08. Inverted reduced A of dimension 312 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 -0.000033676 -0.000377842 -0.000167687 2 6 -0.000038552 -0.000564847 -0.000005542 3 6 0.002242491 0.000912474 0.000144315 4 6 -0.002242489 0.000912467 0.000144340 5 6 0.000038545 -0.000564832 -0.000005541 6 6 0.000033681 -0.000377854 -0.000167717 7 1 -0.000001080 -0.000027682 -0.000020966 8 1 -0.000176232 -0.000128559 -0.000174767 9 1 0.000176230 -0.000128555 -0.000174763 10 1 -0.000005154 -0.000046946 -0.000008092 11 1 0.000001077 -0.000027682 -0.000020973 12 1 0.000005158 -0.000046940 -0.000008089 13 1 0.000196948 0.000061712 0.000020239 14 1 0.000379855 0.000171688 0.000212502 15 1 -0.000379853 0.000171685 0.000212499 16 1 -0.000196948 0.000061713 0.000020243 ------------------------------------------------------------------- Cartesian Forces: Max 0.002242491 RMS 0.000529085 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 = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 9.29462 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791192 1.154548 -0.220896 2 6 0 1.397175 -0.055443 0.449182 3 6 0 1.856405 -1.106358 -0.194875 4 6 0 -1.856405 -1.106357 -0.194873 5 6 0 -1.397175 -0.055442 0.449182 6 6 0 -0.791191 1.154548 -0.220898 7 1 0 1.144055 2.053659 0.271273 8 1 0 1.415171 -0.042131 1.525178 9 1 0 -1.415172 -0.042128 1.525178 10 1 0 -1.132480 1.196607 -1.247960 11 1 0 -1.144056 2.053660 0.271266 12 1 0 1.132484 1.196612 -1.247956 13 1 0 2.256925 -1.957622 0.321828 14 1 0 1.842243 -1.164173 -1.268142 15 1 0 -1.842242 -1.164175 -1.268140 16 1 0 -2.256927 -1.957620 0.321831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510065 0.000000 3 C 2.499410 1.315341 0.000000 4 C 3.481687 3.479226 3.712810 0.000000 5 C 2.588828 2.794350 3.479226 1.315341 0.000000 6 C 1.582384 2.588828 3.481686 2.499410 1.510065 7 H 1.084040 2.131674 3.272681 4.382437 3.307236 8 H 2.206845 1.076229 2.070228 3.846344 3.011185 9 H 3.057589 3.011186 3.846346 2.070229 1.076229 10 H 2.181088 3.293490 3.917406 2.633763 2.125554 11 H 2.189934 3.307238 4.382438 3.272680 2.131674 12 H 1.083099 2.125554 2.633764 3.917411 3.293493 13 H 3.482603 2.091333 1.073336 4.232153 4.121524 14 H 2.752798 2.092025 1.074916 3.851655 3.830446 15 H 3.661717 3.830444 3.851653 1.074916 2.092025 16 H 4.389895 4.121524 4.232154 1.073336 2.091334 6 7 8 9 10 6 C 0.000000 7 H 2.189934 0.000000 8 H 3.057590 2.457258 0.000000 9 H 2.206845 3.537547 2.830343 0.000000 10 H 1.083099 2.867964 3.964252 3.050356 0.000000 11 H 1.084040 2.288111 3.537552 2.457260 1.744340 12 H 2.181088 1.744340 3.050356 3.964253 2.264964 13 H 4.389894 4.163101 2.413650 4.312942 4.888913 14 H 3.661715 3.634791 3.040395 4.435355 3.797719 15 H 2.752798 4.652120 4.435352 3.040395 2.465251 16 H 3.482603 5.259239 4.312939 2.413650 3.698348 11 12 13 14 15 11 H 0.000000 12 H 2.867961 0.000000 13 H 5.259241 3.698349 0.000000 14 H 4.652119 2.465253 1.824699 0.000000 15 H 3.634790 3.797725 4.467743 3.684485 0.000000 16 H 4.163101 4.888918 4.513852 4.467747 1.824699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9722222 2.6704274 1.9873824 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 221.5489782773 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) = -231.681053484 A.U. after 10 cycles Convg = 0.2757D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D+01 2.22D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-03 1.70D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-05 9.14D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-07 5.85D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-10 3.82D-06. 21 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= 6.16D-15 1.18D-08. Inverted reduced A of dimension 312 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 -0.000028945 -0.000356430 -0.000147895 2 6 0.000020136 -0.000542966 -0.000040010 3 6 0.002037459 0.000867432 0.000155533 4 6 -0.002037457 0.000867424 0.000155562 5 6 -0.000020144 -0.000542947 -0.000040008 6 6 0.000028950 -0.000356444 -0.000147932 7 1 -0.000001724 -0.000026642 -0.000017169 8 1 -0.000145086 -0.000119964 -0.000170262 9 1 0.000145084 -0.000119958 -0.000170256 10 1 -0.000004258 -0.000040994 -0.000007097 11 1 0.000001722 -0.000026641 -0.000017178 12 1 0.000004263 -0.000040988 -0.000007093 13 1 0.000183311 0.000059369 0.000020000 14 1 0.000334344 0.000160191 0.000206902 15 1 -0.000334342 0.000160186 0.000206898 16 1 -0.000183312 0.000059371 0.000020005 ------------------------------------------------------------------- Cartesian Forces: Max 0.002037459 RMS 0.000485601 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 = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 9.58517 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790852 1.150370 -0.222512 2 6 0 1.396344 -0.058818 0.449418 3 6 0 1.880709 -1.099100 -0.193536 4 6 0 -1.880710 -1.099099 -0.193534 5 6 0 -1.396344 -0.058816 0.449418 6 6 0 -0.790851 1.150369 -0.222514 7 1 0 1.143926 2.049795 0.269164 8 1 0 1.394445 -0.053262 1.525605 9 1 0 -1.394447 -0.053257 1.525605 10 1 0 -1.133042 1.191200 -1.249321 11 1 0 -1.143928 2.049796 0.269156 12 1 0 1.133046 1.191206 -1.249317 13 1 0 2.281876 -1.949269 0.324471 14 1 0 1.888256 -1.148610 -1.267254 15 1 0 -1.888255 -1.148613 -1.267252 16 1 0 -2.281878 -1.949267 0.324475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510048 0.000000 3 C 2.499749 1.315365 0.000000 4 C 3.492592 3.497807 3.761419 0.000000 5 C 2.587943 2.792689 3.497808 1.315365 0.000000 6 C 1.581704 2.587943 3.492591 2.499748 1.510048 7 H 1.084145 2.131303 3.266876 4.390677 3.306313 8 H 2.206573 1.076203 2.070187 3.843938 2.991106 9 H 3.046336 2.991108 3.843941 2.070187 1.076203 10 H 2.181141 3.293335 3.929740 2.630431 2.125461 11 H 2.189538 3.306316 4.390679 3.266875 2.131303 12 H 1.083095 2.125462 2.630433 3.929746 3.293338 13 H 3.482830 2.091311 1.073338 4.279981 4.137479 14 H 2.753378 2.092029 1.074886 3.919238 3.863058 15 H 3.681633 3.863056 3.919236 1.074886 2.092029 16 H 4.398706 4.137478 4.279983 1.073338 2.091312 6 7 8 9 10 6 C 0.000000 7 H 2.189538 0.000000 8 H 3.046337 2.462570 0.000000 9 H 2.206573 3.527721 2.788893 0.000000 10 H 1.083095 2.868373 3.954377 3.052413 0.000000 11 H 1.084145 2.287854 3.527727 2.462571 1.744442 12 H 2.181141 1.744442 3.052413 3.954378 2.266088 13 H 4.398705 4.158185 2.413524 4.307312 4.899085 14 H 3.681631 3.625521 3.040345 4.447021 3.821423 15 H 2.753378 4.667388 4.447017 3.040345 2.458738 16 H 3.482830 5.266089 4.307308 2.413524 3.695835 11 12 13 14 15 11 H 0.000000 12 H 2.868370 0.000000 13 H 5.266091 3.695836 0.000000 14 H 4.667386 2.458740 1.824714 0.000000 15 H 3.625519 3.821431 4.534824 3.776511 0.000000 16 H 4.158184 4.899092 4.563754 4.534828 1.824714 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0108888 2.6346138 1.9735413 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 221.3413043305 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) = -231.681367151 A.U. after 10 cycles Convg = 0.2659D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.74D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-03 1.69D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-05 9.17D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 6.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-10 3.78D-06. 21 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= 6.08D-15 1.20D-08. Inverted reduced A of dimension 312 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 -0.000024107 -0.000335620 -0.000129304 2 6 0.000076463 -0.000516917 -0.000067920 3 6 0.001837501 0.000819214 0.000162663 4 6 -0.001837499 0.000819203 0.000162698 5 6 -0.000076473 -0.000516892 -0.000067918 6 6 0.000024113 -0.000335636 -0.000129349 7 1 -0.000002275 -0.000025431 -0.000014022 8 1 -0.000115908 -0.000110599 -0.000162043 9 1 0.000115905 -0.000110593 -0.000162035 10 1 -0.000003277 -0.000035747 -0.000006226 11 1 0.000002271 -0.000025430 -0.000014033 12 1 0.000003283 -0.000035738 -0.000006220 13 1 0.000169585 0.000057181 0.000019698 14 1 0.000290709 0.000147913 0.000197156 15 1 -0.000290706 0.000147908 0.000197150 16 1 -0.000169586 0.000057184 0.000019704 ------------------------------------------------------------------- Cartesian Forces: Max 0.001837501 RMS 0.000443159 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 = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 9.87571 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790532 1.146023 -0.224058 2 6 0 1.396079 -0.062259 0.449434 3 6 0 1.905099 -1.091647 -0.192065 4 6 0 -1.905100 -1.091646 -0.192062 5 6 0 -1.396079 -0.062257 0.449435 6 6 0 -0.790531 1.146022 -0.224061 7 1 0 1.143693 2.045749 0.267235 8 1 0 1.375351 -0.064478 1.525402 9 1 0 -1.375353 -0.064472 1.525403 10 1 0 -1.133534 1.185925 -1.250631 11 1 0 -1.143695 2.045751 0.267225 12 1 0 1.133539 1.185932 -1.250626 13 1 0 2.307489 -1.940525 0.327115 14 1 0 1.933340 -1.132824 -1.265758 15 1 0 -1.933338 -1.132827 -1.265755 16 1 0 -2.307491 -1.940523 0.327120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510041 0.000000 3 C 2.500090 1.315394 0.000000 4 C 3.503515 3.516950 3.810199 0.000000 5 C 2.587432 2.792158 3.516951 1.315394 0.000000 6 C 1.581064 2.587432 3.503514 2.500089 1.510041 7 H 1.084251 2.130867 3.260974 4.398789 3.305652 8 H 2.206340 1.076170 2.070121 3.842671 2.972968 9 H 3.035946 2.972969 3.842675 2.070122 1.076170 10 H 2.181164 3.293498 3.942232 2.627397 2.125350 11 H 2.189088 3.305655 4.398791 3.260973 2.130867 12 H 1.083093 2.125351 2.627398 3.942239 3.293502 13 H 3.483062 2.091295 1.073340 4.328515 4.154427 14 H 2.753959 2.092043 1.074853 3.985993 3.895257 15 H 3.701049 3.895254 3.985989 1.074853 2.092043 16 H 4.407755 4.154426 4.328517 1.073340 2.091295 6 7 8 9 10 6 C 0.000000 7 H 2.189088 0.000000 8 H 3.035948 2.467733 0.000000 9 H 2.206340 3.518752 2.750704 0.000000 10 H 1.083093 2.868620 3.945171 3.054232 0.000000 11 H 1.084251 2.287389 3.518759 2.467735 1.744504 12 H 2.181164 1.744503 3.054232 3.945173 2.267073 13 H 4.407754 4.153118 2.413364 4.303347 4.909644 14 H 3.701046 3.616205 3.040278 4.458632 3.844807 15 H 2.753958 4.682043 4.458627 3.040278 2.452861 16 H 3.483062 5.273009 4.303342 2.413365 3.693528 11 12 13 14 15 11 H 0.000000 12 H 2.868616 0.000000 13 H 5.273011 3.693529 0.000000 14 H 4.682042 2.452863 1.824722 0.000000 15 H 3.616203 3.844816 4.601546 3.866678 0.000000 16 H 4.153117 4.909653 4.614979 4.601551 1.824722 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0517723 2.5986872 1.9592972 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 221.1280397611 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) = -231.681649790 A.U. after 10 cycles Convg = 0.2548D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D+01 2.19D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-03 1.68D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-05 9.19D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-07 5.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-10 3.73D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-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 -0.000019387 -0.000314423 -0.000112410 2 6 0.000125446 -0.000488305 -0.000089230 3 6 0.001641878 0.000768560 0.000166097 4 6 -0.001641875 0.000768545 0.000166140 5 6 -0.000125459 -0.000488273 -0.000089227 6 6 0.000019395 -0.000314444 -0.000112467 7 1 -0.000002693 -0.000024043 -0.000011449 8 1 -0.000089860 -0.000101042 -0.000151762 9 1 0.000089856 -0.000101034 -0.000151750 10 1 -0.000002324 -0.000031131 -0.000005459 11 1 0.000002689 -0.000024042 -0.000011463 12 1 0.000002331 -0.000031121 -0.000005452 13 1 0.000155329 0.000054965 0.000019240 14 1 0.000249783 0.000135414 0.000184977 15 1 -0.000249780 0.000135406 0.000184969 16 1 -0.000155330 0.000054968 0.000019246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001641878 RMS 0.000401743 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 = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 10.16625 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790234 1.141496 -0.225538 2 6 0 1.396387 -0.065755 0.449259 3 6 0 1.929553 -1.083998 -0.190481 4 6 0 -1.929553 -1.083998 -0.190478 5 6 0 -1.396388 -0.065753 0.449260 6 6 0 -0.790233 1.141495 -0.225542 7 1 0 1.143357 2.041531 0.265448 8 1 0 1.357892 -0.075747 1.524656 9 1 0 -1.357895 -0.075740 1.524657 10 1 0 -1.133950 1.180736 -1.251899 11 1 0 -1.143360 2.041533 0.265436 12 1 0 1.133956 1.180745 -1.251893 13 1 0 2.333729 -1.931385 0.329750 14 1 0 1.977445 -1.116834 -1.263734 15 1 0 -1.977443 -1.116838 -1.263730 16 1 0 -2.333731 -1.931383 0.329756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510043 0.000000 3 C 2.500421 1.315429 0.000000 4 C 3.514441 3.536660 3.859106 0.000000 5 C 2.587299 2.792775 3.536662 1.315429 0.000000 6 C 1.580467 2.587299 3.514439 2.500420 1.510043 7 H 1.084355 2.130367 3.254982 4.406765 3.305259 8 H 2.206150 1.076132 2.070040 3.842597 2.956795 9 H 3.026434 2.956797 3.842603 2.070040 1.076132 10 H 2.181155 3.293977 3.954829 2.624619 2.125217 11 H 2.188586 3.305264 4.406767 3.254981 2.130368 12 H 1.083092 2.125218 2.624620 3.954839 3.293982 13 H 3.483292 2.091284 1.073342 4.377702 4.172366 14 H 2.754519 2.092066 1.074822 4.051862 3.927068 15 H 3.719940 3.927065 4.051858 1.074822 2.092066 16 H 4.417023 4.172365 4.377705 1.073342 2.091284 6 7 8 9 10 6 C 0.000000 7 H 2.188586 0.000000 8 H 3.026435 2.472751 0.000000 9 H 2.206150 3.510656 2.715786 0.000000 10 H 1.083092 2.868700 3.936659 3.055838 0.000000 11 H 1.084355 2.286717 3.510665 2.472753 1.744524 12 H 2.181155 1.744524 3.055838 3.936661 2.267906 13 H 4.417022 4.147913 2.413183 4.301082 4.920539 14 H 3.719937 3.606851 3.040202 4.470290 3.867783 15 H 2.754518 4.696070 4.470282 3.040202 2.447543 16 H 3.483292 5.279993 4.301075 2.413183 3.691395 11 12 13 14 15 11 H 0.000000 12 H 2.868695 0.000000 13 H 5.279996 3.691396 0.000000 14 H 4.696069 2.447546 1.824726 0.000000 15 H 3.606848 3.867794 4.667855 3.954887 0.000000 16 H 4.147912 4.920550 4.667460 4.667862 1.824726 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0948865 2.5627058 1.9446918 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 220.9090732255 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) = -231.681902486 A.U. after 10 cycles Convg = 0.2433D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D+01 2.17D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-01 1.23D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-03 1.67D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-05 9.22D-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= 5.93D-15 1.21D-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 -0.000014971 -0.000292138 -0.000097414 2 6 0.000164186 -0.000458608 -0.000104499 3 6 0.001450688 0.000716314 0.000166390 4 6 -0.001450685 0.000716294 0.000166445 5 6 -0.000164201 -0.000458565 -0.000104495 6 6 0.000014981 -0.000292164 -0.000097487 7 1 -0.000002965 -0.000022488 -0.000009349 8 1 -0.000067475 -0.000091722 -0.000140903 9 1 0.000067470 -0.000091710 -0.000140887 10 1 -0.000001477 -0.000027045 -0.000004773 11 1 0.000002960 -0.000022487 -0.000009367 12 1 0.000001486 -0.000027032 -0.000004764 13 1 0.000140407 0.000052559 0.000018579 14 1 0.000212031 0.000123119 0.000171975 15 1 -0.000212028 0.000123109 0.000171962 16 1 -0.000140408 0.000052564 0.000018588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001450688 RMS 0.000361433 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 = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 10.45679 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789957 1.136789 -0.226960 2 6 0 1.397241 -0.069301 0.448917 3 6 0 1.954037 -1.076155 -0.188800 4 6 0 -1.954038 -1.076155 -0.188796 5 6 0 -1.397242 -0.069298 0.448918 6 6 0 -0.789956 1.136787 -0.226966 7 1 0 1.142924 2.037149 0.263772 8 1 0 1.341972 -0.087070 1.523442 9 1 0 -1.341977 -0.087060 1.523443 10 1 0 -1.134289 1.175597 -1.253134 11 1 0 -1.142928 2.037151 0.263755 12 1 0 1.134298 1.175610 -1.253126 13 1 0 2.360518 -1.921859 0.332379 14 1 0 2.020578 -1.100636 -1.261252 15 1 0 -2.020575 -1.100642 -1.261248 16 1 0 -2.360520 -1.921856 0.332387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510052 0.000000 3 C 2.500732 1.315470 0.000000 4 C 3.525349 3.556895 3.908075 0.000000 5 C 2.587528 2.794483 3.556898 1.315470 0.000000 6 C 1.579913 2.587527 3.525346 2.500731 1.510052 7 H 1.084460 2.129810 3.248906 4.414596 3.305124 8 H 2.206005 1.076092 2.069949 3.843661 2.942485 9 H 3.017758 2.942488 3.843669 2.069949 1.076092 10 H 2.181115 3.294753 3.967487 2.622059 2.125063 11 H 2.188036 3.305131 4.414598 3.248904 2.129810 12 H 1.083094 2.125063 2.622061 3.967500 3.294760 13 H 3.483511 2.091280 1.073345 4.427440 4.191220 14 H 2.755042 2.092100 1.074793 4.116835 3.958514 15 H 3.738307 3.958509 4.116829 1.074793 2.092099 16 H 4.426475 4.191218 4.427443 1.073345 2.091280 6 7 8 9 10 6 C 0.000000 7 H 2.188036 0.000000 8 H 3.017759 2.477639 0.000000 9 H 2.206006 3.503394 2.683949 0.000000 10 H 1.083094 2.868619 3.928814 3.057257 0.000000 11 H 1.084460 2.285853 3.503407 2.477642 1.744507 12 H 2.181115 1.744507 3.057257 3.928817 2.268587 13 H 4.426473 4.142582 2.412989 4.300417 4.931710 14 H 3.738303 3.597454 3.040123 4.482035 3.890307 15 H 2.755041 4.709474 4.482025 3.040123 2.442710 16 H 3.483510 5.287017 4.300407 2.412990 3.689409 11 12 13 14 15 11 H 0.000000 12 H 2.868613 0.000000 13 H 5.287022 3.689411 0.000000 14 H 4.709472 2.442714 1.824727 0.000000 15 H 3.597450 3.890322 4.733710 4.041152 0.000000 16 H 4.142581 4.931723 4.721038 4.733720 1.824727 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1402291 2.5267765 1.9297909 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 220.6850754829 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) = -231.682126400 A.U. after 10 cycles Convg = 0.2325D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D+01 2.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-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= 5.85D-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 -0.000010980 -0.000268388 -0.000084266 2 6 0.000191833 -0.000428973 -0.000114652 3 6 0.001264458 0.000663274 0.000164137 4 6 -0.001264454 0.000663245 0.000164210 5 6 -0.000191852 -0.000428914 -0.000114646 6 6 0.000010994 -0.000268424 -0.000084365 7 1 -0.000003097 -0.000020786 -0.000007617 8 1 -0.000048731 -0.000082894 -0.000130575 9 1 0.000048726 -0.000082878 -0.000130552 10 1 -0.000000776 -0.000023377 -0.000004145 11 1 0.000003090 -0.000020784 -0.000007642 12 1 0.000000788 -0.000023359 -0.000004133 13 1 0.000124917 0.000049839 0.000017723 14 1 0.000177543 0.000111293 0.000159403 15 1 -0.000177539 0.000111280 0.000159385 16 1 -0.000124918 0.000049845 0.000017734 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264458 RMS 0.000322361 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 = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 10.74734 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789702 1.131905 -0.228335 2 6 0 1.398587 -0.072900 0.448429 3 6 0 1.978520 -1.068115 -0.187029 4 6 0 -1.978520 -1.068115 -0.187023 5 6 0 -1.398589 -0.072896 0.448430 6 6 0 -0.789700 1.131902 -0.228343 7 1 0 1.142403 2.032611 0.262183 8 1 0 1.327436 -0.098469 1.521821 9 1 0 -1.327443 -0.098456 1.521822 10 1 0 -1.134559 1.170481 -1.254347 11 1 0 -1.142409 2.032614 0.262159 12 1 0 1.134570 1.170498 -1.254335 13 1 0 2.387750 -1.911964 0.335008 14 1 0 2.062787 -1.084209 -1.258367 15 1 0 -2.062782 -1.084218 -1.258362 16 1 0 -2.387753 -1.911960 0.335019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510068 0.000000 3 C 2.501016 1.315516 0.000000 4 C 3.536219 3.577583 3.957039 0.000000 5 C 2.588083 2.797176 3.577587 1.315516 0.000000 6 C 1.579402 2.588082 3.536216 2.501015 1.510068 7 H 1.084563 2.129201 3.242744 4.422268 3.305222 8 H 2.205906 1.076051 2.069853 3.845738 2.929852 9 H 3.009840 2.929857 3.845751 2.069853 1.076051 10 H 2.181047 3.295796 3.980168 2.619688 2.124888 11 H 2.187444 3.305230 4.422272 3.242741 2.129201 12 H 1.083098 2.124888 2.619691 3.980185 3.295806 13 H 3.483713 2.091283 1.073347 4.477601 4.210867 14 H 2.755518 2.092143 1.074768 4.180933 3.989616 15 H 3.756171 3.989609 4.180925 1.074768 2.092143 16 H 4.436068 4.210864 4.477605 1.073347 2.091283 6 7 8 9 10 6 C 0.000000 7 H 2.187445 0.000000 8 H 3.009842 2.482424 0.000000 9 H 2.205907 3.496895 2.654879 0.000000 10 H 1.083098 2.868394 3.921576 3.058516 0.000000 11 H 1.084563 2.284812 3.496913 2.482428 1.744456 12 H 2.181047 1.744456 3.058515 3.921582 2.269129 13 H 4.436066 4.137133 2.412790 4.301162 4.943094 14 H 3.756167 3.588001 3.040044 4.493865 3.912374 15 H 2.755516 4.722276 4.493851 3.040044 2.438296 16 H 3.483712 5.294049 4.301149 2.412790 3.687550 11 12 13 14 15 11 H 0.000000 12 H 2.868385 0.000000 13 H 5.294056 3.687553 0.000000 14 H 4.722274 2.438301 1.824726 0.000000 15 H 3.587996 3.912394 4.799086 4.125569 0.000000 16 H 4.137132 4.943113 4.775503 4.799100 1.824726 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1877941 2.4910274 1.9146704 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 220.4571836238 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) = -231.682322710 A.U. after 10 cycles Convg = 0.2228D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.14D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-01 1.21D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-03 1.65D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.95D-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= 5.77D-15 1.18D-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 -0.000007467 -0.000243098 -0.000072751 2 6 0.000209123 -0.000400110 -0.000120714 3 6 0.001083824 0.000610051 0.000159872 4 6 -0.001083820 0.000610008 0.000159973 5 6 -0.000209149 -0.000400024 -0.000120705 6 6 0.000007486 -0.000243148 -0.000072891 7 1 -0.000003104 -0.000018956 -0.000006165 8 1 -0.000033233 -0.000074651 -0.000121417 9 1 0.000033226 -0.000074629 -0.000121382 10 1 -0.000000226 -0.000020027 -0.000003556 11 1 0.000003094 -0.000018953 -0.000006199 12 1 0.000000242 -0.000020001 -0.000003538 13 1 0.000109088 0.000046730 0.000016712 14 1 0.000146122 0.000100044 0.000148031 15 1 -0.000146118 0.000100025 0.000148002 16 1 -0.000109089 0.000046740 0.000016727 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083824 RMS 0.000284684 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 = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 11.03789 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789466 1.126853 -0.229672 2 6 0 1.400362 -0.076558 0.447810 3 6 0 2.002968 -1.059877 -0.185172 4 6 0 -2.002967 -1.059878 -0.185163 5 6 0 -1.400364 -0.076552 0.447811 6 6 0 -0.789464 1.126849 -0.229684 7 1 0 1.141803 2.027923 0.260664 8 1 0 1.314101 -0.109983 1.519835 9 1 0 -1.314111 -0.109964 1.519837 10 1 0 -1.134767 1.165369 -1.255546 11 1 0 -1.141812 2.027927 0.260630 12 1 0 1.134785 1.165395 -1.255528 13 1 0 2.415317 -1.901724 0.337647 14 1 0 2.104146 -1.067523 -1.255117 15 1 0 -2.104137 -1.067537 -1.255109 16 1 0 -2.415322 -1.901718 0.337663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510090 0.000000 3 C 2.501270 1.315567 0.000000 4 C 3.547034 3.598642 4.005935 0.000000 5 C 2.588923 2.800726 3.598648 1.315567 0.000000 6 C 1.578930 2.588922 3.547030 2.501269 1.510090 7 H 1.084666 2.128548 3.236492 4.429770 3.305519 8 H 2.205851 1.076008 2.069754 3.848670 2.918677 9 H 3.002587 2.918684 3.848688 2.069755 1.076008 10 H 2.180957 3.297072 3.992844 2.617482 2.124696 11 H 2.186817 3.305532 4.429776 3.236489 2.128548 12 H 1.083103 2.124697 2.617487 3.992869 3.297086 13 H 3.483894 2.091292 1.073349 4.528054 4.231172 14 H 2.755940 2.092197 1.074746 4.244200 4.020396 15 H 3.773567 4.020384 4.244188 1.074746 2.092196 16 H 4.445759 4.231168 4.528061 1.073349 2.091293 6 7 8 9 10 6 C 0.000000 7 H 2.186817 0.000000 8 H 3.002591 2.487135 0.000000 9 H 2.205851 3.491073 2.628212 0.000000 10 H 1.083103 2.868042 3.914871 3.059638 0.000000 11 H 1.084666 2.283615 3.491098 2.487140 1.744375 12 H 2.180957 1.744375 3.059637 3.914879 2.269552 13 H 4.445755 4.131573 2.412588 4.303094 4.954637 14 H 3.773560 3.578475 3.039969 4.505748 3.934001 15 H 2.755937 4.734508 4.505727 3.039969 2.434245 16 H 3.483894 5.301052 4.303073 2.412589 3.685805 11 12 13 14 15 11 H 0.000000 12 H 2.868029 0.000000 13 H 5.301062 3.685809 0.000000 14 H 4.734506 2.434252 1.824724 0.000000 15 H 3.578468 3.934031 4.863971 4.208283 0.000000 16 H 4.131571 4.954664 4.830639 4.863992 1.824724 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2375811 2.4555848 1.8994040 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 220.2266970434 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) = -231.682492573 A.U. after 10 cycles Convg = 0.2146D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-05 9.39D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 5.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-10 3.51D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-12 2.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-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 -0.000004427 -0.000216398 -0.000062574 2 6 0.000217686 -0.000372306 -0.000123607 3 6 0.000909324 0.000557011 0.000154007 4 6 -0.000909321 0.000556943 0.000154156 5 6 -0.000217723 -0.000372175 -0.000123593 6 6 0.000004456 -0.000216473 -0.000062782 7 1 -0.000003008 -0.000017019 -0.000004921 8 1 -0.000020411 -0.000066965 -0.000113652 9 1 0.000020403 -0.000066931 -0.000113594 10 1 0.000000192 -0.000016919 -0.000002992 11 1 0.000002994 -0.000017015 -0.000004972 12 1 -0.000000168 -0.000016880 -0.000002964 13 1 0.000093182 0.000043214 0.000015592 14 1 0.000117417 0.000089356 0.000138166 15 1 -0.000117412 0.000089327 0.000138116 16 1 -0.000093183 0.000043230 0.000015615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000909324 RMS 0.000248574 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 = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 11.32845 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789248 1.121641 -0.230982 2 6 0 1.402501 -0.080282 0.447071 3 6 0 2.027355 -1.051438 -0.183229 4 6 0 -2.027353 -1.051440 -0.183216 5 6 0 -1.402506 -0.080273 0.447072 6 6 0 -0.789245 1.121634 -0.231000 7 1 0 1.141133 2.023089 0.259209 8 1 0 1.301789 -0.121653 1.517513 9 1 0 -1.301806 -0.121622 1.517517 10 1 0 -1.134924 1.160249 -1.256739 11 1 0 -1.141147 2.023096 0.259154 12 1 0 1.134951 1.160290 -1.256711 13 1 0 2.443120 -1.891160 0.340306 14 1 0 2.144732 -1.050542 -1.251527 15 1 0 -2.144718 -1.050564 -1.251515 16 1 0 -2.443127 -1.891151 0.340331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510117 0.000000 3 C 2.501491 1.315623 0.000000 4 C 3.557781 3.619988 4.054708 0.000000 5 C 2.590008 2.805006 3.619998 1.315623 0.000000 6 C 1.578493 2.590007 3.557774 2.501489 1.510117 7 H 1.084767 2.127857 3.230148 4.437091 3.305983 8 H 2.205836 1.075966 2.069655 3.852294 2.908739 9 H 2.995907 2.908752 3.852325 2.069655 1.075965 10 H 2.180850 3.298547 4.005495 2.615426 2.124492 11 H 2.186157 3.306003 4.437101 3.230143 2.127858 12 H 1.083109 2.124494 2.615433 4.005535 3.298569 13 H 3.484053 2.091307 1.073351 4.578683 4.252005 14 H 2.756306 2.092258 1.074727 4.306691 4.050871 15 H 3.790530 4.050852 4.306672 1.074727 2.092258 16 H 4.455509 4.251998 4.578694 1.073351 2.091307 6 7 8 9 10 6 C 0.000000 7 H 2.186158 0.000000 8 H 2.995912 2.491799 0.000000 9 H 2.205837 3.485839 2.603595 0.000000 10 H 1.083109 2.867582 3.908621 3.060643 0.000000 11 H 1.084767 2.282280 3.485879 2.491807 1.744269 12 H 2.180850 1.744269 3.060643 3.908634 2.269875 13 H 4.455502 4.125905 2.412386 4.305991 4.966291 14 H 3.790521 3.568857 3.039897 4.517646 3.955220 15 H 2.756303 4.746204 4.517610 3.039897 2.430516 16 H 3.484052 5.307992 4.305958 2.412387 3.684165 11 12 13 14 15 11 H 0.000000 12 H 2.867561 0.000000 13 H 5.308008 3.684171 0.000000 14 H 4.746200 2.430527 1.824721 0.000000 15 H 3.568846 3.955266 4.928362 4.289450 0.000000 16 H 4.125902 4.966334 4.886247 4.928396 1.824721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2895999 2.4205587 1.8840569 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 219.9948538667 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) = -231.682637095 A.U. after 10 cycles Convg = 0.2078D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D+01 2.10D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-01 1.19D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-03 1.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-05 9.38D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-07 5.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-10 3.45D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 2.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-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 -0.000001820 -0.000188510 -0.000053422 2 6 0.000219394 -0.000345548 -0.000124052 3 6 0.000741301 0.000504290 0.000146821 4 6 -0.000741301 0.000504172 0.000147059 5 6 -0.000219449 -0.000345327 -0.000124029 6 6 0.000001867 -0.000188633 -0.000053759 7 1 -0.000002833 -0.000014992 -0.000003834 8 1 -0.000009696 -0.000059737 -0.000107218 9 1 0.000009685 -0.000059681 -0.000107114 10 1 0.000000505 -0.000014001 -0.000002447 11 1 0.000002809 -0.000014984 -0.000003918 12 1 -0.000000468 -0.000013939 -0.000002401 13 1 0.000077428 0.000039313 0.000014402 14 1 0.000091035 0.000079143 0.000129784 15 1 -0.000091030 0.000079095 0.000129692 16 1 -0.000077428 0.000039342 0.000014438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741301 RMS 0.000214222 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 = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 11.61901 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789048 1.116278 -0.232271 2 6 0 1.404948 -0.084083 0.446217 3 6 0 2.051658 -1.042797 -0.181200 4 6 0 -2.051656 -1.042802 -0.181178 5 6 0 -1.404957 -0.084067 0.446220 6 6 0 -0.789042 1.116267 -0.232304 7 1 0 1.140399 2.018112 0.257815 8 1 0 1.290341 -0.133522 1.514875 9 1 0 -1.290372 -0.133467 1.514882 10 1 0 -1.135035 1.155109 -1.257936 11 1 0 -1.140425 2.018123 0.257718 12 1 0 1.135082 1.155182 -1.257887 13 1 0 2.471071 -1.880292 0.342994 14 1 0 2.184622 -1.033232 -1.247613 15 1 0 -2.184596 -1.033273 -1.247593 16 1 0 -2.471083 -1.880278 0.343036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510148 0.000000 3 C 2.501679 1.315682 0.000000 4 C 3.568450 3.641549 4.103314 0.000000 5 C 2.591300 2.809905 3.641567 1.315682 0.000000 6 C 1.578090 2.591298 3.568438 2.501676 1.510148 7 H 1.084867 2.127135 3.223708 4.444223 3.306582 8 H 2.205859 1.075922 2.069554 3.856466 2.899845 9 H 2.989715 2.899868 3.856520 2.069555 1.075922 10 H 2.180731 3.300189 4.018105 2.613506 2.124279 11 H 2.185470 3.306619 4.444241 3.223698 2.127137 12 H 1.083116 2.124282 2.613518 4.018175 3.300229 13 H 3.484188 2.091325 1.073353 4.629385 4.273251 14 H 2.756618 2.092327 1.074712 4.368458 4.081061 15 H 3.807099 4.081027 4.368425 1.074712 2.092327 16 H 4.465286 4.273240 4.629404 1.073353 2.091326 6 7 8 9 10 6 C 0.000000 7 H 2.185471 0.000000 8 H 2.989723 2.496440 0.000000 9 H 2.205861 3.481114 2.580714 0.000000 10 H 1.083116 2.867032 3.902756 3.061548 0.000000 11 H 1.084867 2.280824 3.481185 2.496454 1.744142 12 H 2.180731 1.744141 3.061547 3.902780 2.270116 13 H 4.465275 4.120134 2.412184 4.309661 4.978016 14 H 3.807083 3.559131 3.039828 4.529519 3.976062 15 H 2.756611 4.757393 4.529456 3.039827 2.427077 16 H 3.484187 5.314838 4.309602 2.412187 3.682623 11 12 13 14 15 11 H 0.000000 12 H 2.866995 0.000000 13 H 5.314868 3.682634 0.000000 14 H 4.757387 2.427096 1.824718 0.000000 15 H 3.559111 3.976141 4.992259 4.369218 0.000000 16 H 4.120128 4.978091 4.942154 4.992318 1.824717 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3438720 2.3860380 1.8686827 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 219.7627128643 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) = -231.682757318 A.U. after 10 cycles Convg = 0.2022D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.08D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-01 1.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.24D-03 1.61D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-05 9.35D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 5.70D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-10 3.38D-06. 21 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= 5.48D-15 1.13D-08. Inverted reduced A of dimension 312 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 0.000000412 -0.000159658 -0.000044997 2 6 0.000215941 -0.000319676 -0.000122570 3 6 0.000579879 0.000451876 0.000138476 4 6 -0.000579892 0.000451647 0.000138899 5 6 -0.000216028 -0.000319263 -0.000122528 6 6 -0.000000329 -0.000159882 -0.000045603 7 1 -0.000002598 -0.000012889 -0.000002864 8 1 -0.000000598 -0.000052853 -0.000101930 9 1 0.000000587 -0.000052750 -0.000101718 10 1 0.000000746 -0.000011246 -0.000001920 11 1 0.000002556 -0.000012874 -0.000003013 12 1 -0.000000680 -0.000011132 -0.000001835 13 1 0.000061993 0.000035070 0.000013162 14 1 0.000066613 0.000069296 0.000122703 15 1 -0.000066613 0.000069208 0.000122511 16 1 -0.000061989 0.000035127 0.000013226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579892 RMS 0.000181874 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 = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 11.90957 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788863 1.110776 -0.233541 2 6 0 1.407655 -0.087970 0.445254 3 6 0 2.075862 -1.033951 -0.179087 4 6 0 -2.075855 -1.033961 -0.179042 5 6 0 -1.407673 -0.087937 0.445259 6 6 0 -0.788853 1.110753 -0.233608 7 1 0 1.139602 2.012992 0.256498 8 1 0 1.279622 -0.145636 1.511929 9 1 0 -1.279687 -0.145522 1.511944 10 1 0 -1.135098 1.149932 -1.259151 11 1 0 -1.139657 2.013015 0.256299 12 1 0 1.135194 1.150081 -1.259050 13 1 0 2.499100 -1.869141 0.345713 14 1 0 2.223884 -1.015558 -1.243385 15 1 0 -2.223829 -1.015643 -1.243347 16 1 0 -2.499122 -1.869112 0.345797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510184 0.000000 3 C 2.501836 1.315744 0.000000 4 C 3.579033 3.663262 4.151717 0.000000 5 C 2.592769 2.815328 3.663299 1.315743 0.000000 6 C 1.577716 2.592766 3.579010 2.501829 1.510184 7 H 1.084965 2.126387 3.217169 4.451155 3.307286 8 H 2.205919 1.075878 2.069453 3.861053 2.891828 9 H 2.983941 2.891876 3.861165 2.069454 1.075878 10 H 2.180604 3.301967 4.030650 2.611714 2.124060 11 H 2.184759 3.307361 4.451193 3.217149 2.126390 12 H 1.083124 2.124066 2.611737 4.030793 3.302049 13 H 3.484300 2.091347 1.073354 4.680076 4.294819 14 H 2.756876 2.092403 1.074700 4.429551 4.110986 15 H 3.823308 4.110915 4.429483 1.074699 2.092401 16 H 4.475066 4.294795 4.680115 1.073354 2.091349 6 7 8 9 10 6 C 0.000000 7 H 2.184760 0.000000 8 H 2.983958 2.501077 0.000000 9 H 2.205923 3.476821 2.559310 0.000000 10 H 1.083124 2.866413 3.897211 3.062364 0.000000 11 H 1.084965 2.279259 3.476966 2.501107 1.743996 12 H 2.180604 1.743995 3.062363 3.897261 2.270291 13 H 4.475043 4.114261 2.411982 4.313953 4.989768 14 H 3.823275 3.549286 3.039761 4.541345 3.996543 15 H 2.756862 4.768106 4.541214 3.039760 2.423902 16 H 3.484297 5.321561 4.313831 2.411987 3.681175 11 12 13 14 15 11 H 0.000000 12 H 2.866336 0.000000 13 H 5.321624 3.681196 0.000000 14 H 4.768093 2.423940 1.824713 0.000000 15 H 3.549244 3.996704 5.055653 4.447713 0.000000 16 H 4.114251 4.989921 4.998222 5.055773 1.824713 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4004290 2.3520903 1.8533243 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 219.5311246816 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) = -231.682854210 A.U. after 10 cycles Convg = 0.1974D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D+01 2.06D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-01 1.17D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-05 9.30D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-10 3.32D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-15 1.10D-08. Inverted reduced A of dimension 312 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 0.000002341 -0.000129989 -0.000036965 2 6 0.000208670 -0.000294553 -0.000119526 3 6 0.000424993 0.000399719 0.000129007 4 6 -0.000425048 0.000399198 0.000129885 5 6 -0.000208823 -0.000293645 -0.000119435 6 6 -0.000002170 -0.000130464 -0.000038232 7 1 -0.000002326 -0.000010725 -0.000001956 8 1 0.000007264 -0.000046221 -0.000097619 9 1 -0.000007268 -0.000046003 -0.000097109 10 1 0.000000947 -0.000008650 -0.000001428 11 1 0.000002239 -0.000010691 -0.000002268 12 1 -0.000000814 -0.000008412 -0.000001243 13 1 0.000046984 0.000030521 0.000011874 14 1 0.000043845 0.000059724 0.000116743 15 1 -0.000043866 0.000059534 0.000116267 16 1 -0.000046969 0.000030656 0.000012004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425048 RMS 0.000151916 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 12.20014 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788698 1.105149 -0.234770 2 6 0 1.410574 -0.091962 0.444182 3 6 0 2.099952 -1.024894 -0.176902 4 6 0 -2.099934 -1.024922 -0.176789 5 6 0 -1.410621 -0.091876 0.444196 6 6 0 -0.788671 1.105088 -0.234946 7 1 0 1.138727 2.007721 0.255334 8 1 0 1.269499 -0.158070 1.508675 9 1 0 -1.269670 -0.157771 1.508717 10 1 0 -1.135081 1.144655 -1.260428 11 1 0 -1.138871 2.007781 0.254813 12 1 0 1.135331 1.145046 -1.260164 13 1 0 2.527141 -1.857732 0.348436 14 1 0 2.262594 -0.997461 -1.238860 15 1 0 -2.262445 -0.997686 -1.238769 16 1 0 -2.527197 -1.857657 0.348653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510225 0.000000 3 C 2.501962 1.315807 0.000000 4 C 3.589535 3.685063 4.199886 0.000000 5 C 2.594392 2.821196 3.685161 1.315807 0.000000 6 C 1.577370 2.594383 3.589476 2.501946 1.510225 7 H 1.085062 2.125614 3.210535 4.457867 3.308044 8 H 2.206012 1.075834 2.069349 3.865916 2.884535 9 H 2.978523 2.884663 3.866209 2.069352 1.075832 10 H 2.180473 3.303828 4.043069 2.610034 2.123835 11 H 2.184024 3.308240 4.457967 3.210484 2.125623 12 H 1.083134 2.123850 2.610093 4.043439 3.304042 13 H 3.484390 2.091371 1.073354 4.730672 4.316641 14 H 2.757087 2.092485 1.074690 4.490033 4.140684 15 H 3.839193 4.140499 4.489857 1.074688 2.092479 16 H 4.484836 4.316578 4.730772 1.073355 2.091375 6 7 8 9 10 6 C 0.000000 7 H 2.184029 0.000000 8 H 2.978565 2.505716 0.000000 9 H 2.206023 3.472852 2.539170 0.000000 10 H 1.083133 2.865767 3.891918 3.063102 0.000000 11 H 1.085062 2.277598 3.473230 2.505793 1.743834 12 H 2.180471 1.743833 3.063099 3.892052 2.270412 13 H 4.484779 4.108295 2.411777 4.318784 5.001464 14 H 3.839111 3.539323 3.039697 4.553147 4.016630 15 H 2.757051 4.778367 4.552806 3.039694 2.420959 16 H 3.484381 5.328118 4.318466 2.411790 3.679810 11 12 13 14 15 11 H 0.000000 12 H 2.865565 0.000000 13 H 5.328283 3.679864 0.000000 14 H 4.778337 2.421055 1.824708 0.000000 15 H 3.539214 4.017044 5.118499 4.525039 0.000000 16 H 4.108267 5.001862 5.054338 5.118811 1.824706 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4593110 2.3187661 1.8380153 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 219.3007559507 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) = -231.682928665 A.U. after 10 cycles Convg = 0.1931D-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 2.04D+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= 3.89D-01 1.16D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-05 9.22D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-07 5.77D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-10 3.25D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.24D-15 1.08D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004081 -0.000099441 -0.000028642 2 6 0.000198570 -0.000270382 -0.000115203 3 6 0.000276398 0.000347952 0.000118126 4 6 -0.000276640 0.000346419 0.000120452 5 6 -0.000198876 -0.000267823 -0.000114954 6 6 -0.000003638 -0.000100725 -0.000032007 7 1 -0.000002066 -0.000008526 -0.000000968 8 1 0.000014197 -0.000039840 -0.000094381 9 1 -0.000014139 -0.000039249 -0.000092791 10 1 0.000001180 -0.000006298 -0.000001048 11 1 0.000001833 -0.000008427 -0.000001795 12 1 -0.000000838 -0.000005657 -0.000000533 13 1 0.000032479 0.000025640 0.000010490 14 1 0.000022448 0.000050416 0.000111973 15 1 -0.000022581 0.000049895 0.000110453 16 1 -0.000032408 0.000026046 0.000010829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347952 RMS 0.000125034 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 12.49070 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788577 1.099464 -0.235789 2 6 0 1.413626 -0.096150 0.442988 3 6 0 2.123932 -1.015599 -0.174751 4 6 0 -2.123858 -1.015711 -0.174309 5 6 0 -1.413817 -0.095805 0.443047 6 6 0 -0.788470 1.099219 -0.236498 7 1 0 1.137633 2.002242 0.254839 8 1 0 1.259716 -0.171144 1.505068 9 1 0 -1.260408 -0.169940 1.505252 10 1 0 -1.134743 1.138889 -1.262032 11 1 0 -1.138217 2.002485 0.252741 12 1 0 1.135746 1.140464 -1.260969 13 1 0 2.555088 -1.846154 0.350961 14 1 0 2.300935 -0.978698 -1.234118 15 1 0 -2.300333 -0.979609 -1.233781 16 1 0 -2.555309 -1.845851 0.351819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510271 0.000000 3 C 2.502077 1.315873 0.000000 4 C 3.600003 3.706810 4.247789 0.000000 5 C 2.596156 2.827443 3.707204 1.315871 0.000000 6 C 1.577048 2.596120 3.599771 2.502011 1.510272 7 H 1.085156 2.124811 3.203857 4.464251 3.308643 8 H 2.206128 1.075791 2.069242 3.870681 2.877732 9 H 2.973373 2.878247 3.871860 2.069251 1.075784 10 H 2.180342 3.305541 4.054992 2.608407 2.123592 11 H 2.183264 3.309436 4.464660 3.203649 2.124851 12 H 1.083144 2.123653 2.608638 4.056468 3.306402 13 H 3.484466 2.091392 1.073355 4.781012 4.338710 14 H 2.757290 2.092580 1.074687 4.550094 4.170343 15 H 3.854855 4.169598 4.549391 1.074676 2.092552 16 H 4.494634 4.338457 4.781410 1.073356 2.091408 6 7 8 9 10 6 C 0.000000 7 H 2.183286 0.000000 8 H 2.973540 2.510296 0.000000 9 H 2.206170 3.468791 2.520124 0.000000 10 H 1.083142 2.865304 3.886703 3.063769 0.000000 11 H 1.085157 2.275851 3.470312 2.510606 1.743659 12 H 2.180332 1.743656 3.063763 3.887247 2.270490 13 H 4.494409 4.102264 2.411558 4.324360 5.012692 14 H 3.854531 3.529344 3.039641 4.565238 4.035943 15 H 2.757142 4.788219 4.563865 3.039624 2.418146 16 H 3.484433 5.334327 4.323082 2.411608 3.678477 11 12 13 14 15 11 H 0.000000 12 H 2.864490 0.000000 13 H 5.334995 3.678687 0.000000 14 H 4.788107 2.418520 1.824705 0.000000 15 H 3.528902 4.037585 5.180485 4.601268 0.000000 16 H 4.102152 5.014284 5.110396 5.181723 1.824696 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5205548 2.2861078 1.8227853 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 219.0721652156 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) = -231.682981506 A.U. after 10 cycles Convg = 0.1890D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D+01 2.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-01 1.15D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-05 9.14D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 5.86D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-10 3.28D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-15 1.05D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006112 -0.000066692 -0.000016503 2 6 0.000186275 -0.000249845 -0.000110000 3 6 0.000133437 0.000298291 0.000103458 4 6 -0.000134930 0.000291234 0.000112990 5 6 -0.000186989 -0.000238606 -0.000108954 6 6 -0.000004363 -0.000072062 -0.000030266 7 1 -0.000002110 -0.000006510 0.000000901 8 1 0.000020626 -0.000034243 -0.000094227 9 1 -0.000020016 -0.000031778 -0.000086474 10 1 0.000001809 -0.000004845 -0.000001250 11 1 0.000001152 -0.000006045 -0.000002473 12 1 -0.000000488 -0.000002197 0.000000983 13 1 0.000018644 0.000019957 0.000008660 14 1 0.000001915 0.000041844 0.000110348 15 1 -0.000002883 0.000039639 0.000102787 16 1 -0.000018191 0.000021859 0.000010020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298291 RMS 0.000102515 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 = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 12.78126 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001456 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.090634 1.203336 -0.184884 2 6 0 1.390099 0.006545 0.405346 3 6 0 1.049013 -1.209668 -0.188188 4 6 0 -1.049013 -1.209668 -0.188188 5 6 0 -1.390099 0.006546 0.405346 6 6 0 -1.090634 1.203337 -0.184884 7 1 0 1.277801 2.124419 0.333961 8 1 0 1.568012 0.002816 1.466900 9 1 0 -1.568012 0.002818 1.466900 10 1 0 -1.081418 1.278132 -1.256256 11 1 0 -1.277800 2.124420 0.333960 12 1 0 1.081419 1.278132 -1.256255 13 1 0 1.275840 -2.123158 0.330517 14 1 0 1.110035 -1.284760 -1.259395 15 1 0 -1.110036 -1.284760 -1.259394 16 1 0 -1.275841 -2.123157 0.330518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367611 0.000000 3 C 2.413366 1.395635 0.000000 4 C 3.225010 2.789395 2.098026 0.000000 5 C 2.816863 2.780198 2.789395 1.395635 0.000000 6 C 2.181268 2.816863 3.225010 2.413366 1.367611 7 H 1.073603 2.122050 3.382473 4.099126 3.407077 8 H 2.097028 1.076366 2.116317 3.325395 3.142822 9 H 3.352318 3.142822 3.325396 2.116317 1.076366 10 H 2.423065 3.238248 3.445091 2.707576 2.114979 11 H 2.593660 3.407077 4.099126 3.382473 2.122050 12 H 1.074019 2.114979 2.707576 3.445092 3.238248 13 H 3.371276 2.134078 1.074695 2.551168 3.412985 14 H 2.710272 2.125386 1.075568 2.411350 3.269480 15 H 3.491153 3.269480 2.411350 1.075568 2.125386 16 H 4.114778 3.412984 2.551168 1.074695 2.134078 6 7 8 9 10 6 C 0.000000 7 H 2.593661 0.000000 8 H 3.352318 2.422596 0.000000 9 H 2.097028 3.726042 3.136024 0.000000 10 H 1.074019 2.968317 4.007678 3.046109 0.000000 11 H 1.073603 2.555601 3.726043 2.422596 1.812058 12 H 2.423065 1.812058 3.046109 4.007678 2.162836 13 H 4.114778 4.247578 2.428270 3.728087 4.432074 14 H 3.491152 3.766886 3.049636 4.032676 3.372075 15 H 2.710272 4.456798 4.032676 3.049636 2.563054 16 H 3.371276 4.956107 3.728086 2.428270 3.758247 11 12 13 14 15 11 H 0.000000 12 H 2.968316 0.000000 13 H 4.956107 3.758247 0.000000 14 H 4.456797 2.563054 1.805054 0.000000 15 H 3.766886 3.372077 2.987161 2.220071 0.000000 16 H 4.247578 4.432075 2.551681 2.987162 1.805054 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5346007 3.7581113 2.3795988 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 228.8232378285 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) = -231.603894622 A.U. after 14 cycles Convg = 0.3159D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D+01 3.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D+00 2.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.77D-03 2.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-05 2.09D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-07 1.24D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-09 7.67D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-12 4.51D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-14 2.45D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 62.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011936197 -0.001141286 0.000251116 2 6 -0.000175171 0.003485472 0.000575153 3 6 -0.012559321 -0.002223241 -0.001524045 4 6 0.012559335 -0.002223251 -0.001524049 5 6 0.000175159 0.003485479 0.000575153 6 6 -0.011936206 -0.001141284 0.000251120 7 1 0.000075696 -0.000066111 0.000036228 8 1 0.000103158 0.000138321 -0.000000471 9 1 -0.000103148 0.000138322 -0.000000475 10 1 0.000630535 -0.000195917 0.000466080 11 1 -0.000075692 -0.000066118 0.000036230 12 1 -0.000630534 -0.000195921 0.000466083 13 1 -0.000089261 0.000131559 -0.000124476 14 1 0.000678833 -0.000128791 0.000320416 15 1 -0.000678829 -0.000128786 0.000320416 16 1 0.000089248 0.000131553 -0.000124479 ------------------------------------------------------------------- Cartesian Forces: Max 0.012559335 RMS 0.003666663 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: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 0.29058 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.110965 1.200911 -0.183736 2 6 0 1.389679 0.012673 0.406008 3 6 0 1.027186 -1.213165 -0.190140 4 6 0 -1.027187 -1.213165 -0.190140 5 6 0 -1.389679 0.012674 0.406008 6 6 0 -1.110965 1.200911 -0.183737 7 1 0 1.280230 2.124975 0.335200 8 1 0 1.569735 0.005416 1.467103 9 1 0 -1.569735 0.005417 1.467103 10 1 0 -1.068307 1.274829 -1.253711 11 1 0 -1.280230 2.124976 0.335199 12 1 0 1.068308 1.274829 -1.253710 13 1 0 1.274195 -2.122338 0.328526 14 1 0 1.123730 -1.287876 -1.259709 15 1 0 -1.123731 -1.287876 -1.259709 16 1 0 -1.274196 -2.122337 0.328527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355503 0.000000 3 C 2.415538 1.410488 0.000000 4 C 3.224825 2.774764 2.054373 0.000000 5 C 2.830712 2.779358 2.774764 1.410488 0.000000 6 C 2.221930 2.830712 3.224825 2.415538 1.355503 7 H 1.073238 2.116320 3.388686 4.091862 3.405179 8 H 2.089245 1.076287 2.127382 3.312914 3.143900 9 H 3.367585 3.143900 3.312914 2.127382 1.076287 10 H 2.428897 3.223259 3.422337 2.706102 2.109735 11 H 2.615531 3.405180 4.091862 3.388686 2.116320 12 H 1.073372 2.109735 2.706102 3.422338 3.223260 13 H 3.366458 2.139536 1.075464 2.528234 3.414748 14 H 2.711446 2.129970 1.076513 2.403331 3.283789 15 H 3.513637 3.283789 2.403331 1.076513 2.129970 16 H 4.122546 3.414748 2.528234 1.075464 2.139536 6 7 8 9 10 6 C 0.000000 7 H 2.615531 0.000000 8 H 3.367586 2.420237 0.000000 9 H 2.089245 3.727739 3.139471 0.000000 10 H 1.073372 2.960239 3.996687 3.043955 0.000000 11 H 1.073238 2.560460 3.727739 2.420237 1.814468 12 H 2.428897 1.814468 3.043955 3.996686 2.136616 13 H 4.122546 4.247323 2.431263 3.729831 4.419449 14 H 3.513636 3.770382 3.050742 4.045104 3.372316 15 H 2.711446 4.468816 4.045104 3.050742 2.563311 16 H 3.366458 4.956289 3.729830 2.431263 3.753212 11 12 13 14 15 11 H 0.000000 12 H 2.960239 0.000000 13 H 4.956289 3.753212 0.000000 14 H 4.468815 2.563311 1.800405 0.000000 15 H 3.770382 3.372318 2.994806 2.247460 0.000000 16 H 4.247323 4.419450 2.548391 2.994806 1.800405 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5316494 3.7585043 2.3791099 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 228.8095379495 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) = -231.606997067 A.U. after 10 cycles Convg = 0.9421D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D+01 3.78D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.72D-01 2.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.73D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-07 1.13D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-09 7.81D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-12 3.78D-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 61.71 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 0.021436376 -0.001810294 0.000596219 2 6 -0.000459536 0.005716631 0.001017366 3 6 -0.023574221 -0.003714333 -0.002398543 4 6 0.023574221 -0.003714341 -0.002398558 5 6 0.000459538 0.005716628 0.001017361 6 6 -0.021436378 -0.001810284 0.000596218 7 1 0.000390844 -0.000019031 0.000058671 8 1 0.000214842 0.000222216 -0.000001594 9 1 -0.000214842 0.000222215 -0.000001594 10 1 0.001066604 -0.000303072 0.000569567 11 1 -0.000390841 -0.000019032 0.000058673 12 1 -0.001066607 -0.000303073 0.000569566 13 1 -0.000230021 0.000172196 -0.000195794 14 1 0.001112673 -0.000264312 0.000354120 15 1 -0.001112673 -0.000264310 0.000354119 16 1 0.000230021 0.000172196 -0.000195797 ------------------------------------------------------------------- Cartesian Forces: Max 0.023574221 RMS 0.006694931 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: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29047 NET REACTION COORDINATE UP TO THIS POINT = 0.58105 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.131013 1.199170 -0.182925 2 6 0 1.389116 0.017969 0.406911 3 6 0 1.004708 -1.216530 -0.192088 4 6 0 -1.004709 -1.216529 -0.192088 5 6 0 -1.389116 0.017970 0.406911 6 6 0 -1.131012 1.199170 -0.182926 7 1 0 1.285812 2.125530 0.335933 8 1 0 1.572477 0.007536 1.467279 9 1 0 -1.572477 0.007537 1.467279 10 1 0 -1.056719 1.271888 -1.250683 11 1 0 -1.285811 2.125530 0.335932 12 1 0 1.056720 1.271888 -1.250682 13 1 0 1.271018 -2.121237 0.326690 14 1 0 1.135701 -1.290977 -1.259013 15 1 0 -1.135702 -1.290977 -1.259012 16 1 0 -1.271019 -2.121236 0.326691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345273 0.000000 3 C 2.419016 1.424976 0.000000 4 C 3.224437 2.759200 2.009418 0.000000 5 C 2.845029 2.778232 2.759200 1.424976 0.000000 6 C 2.262025 2.845029 3.224436 2.419016 1.345273 7 H 1.072995 2.111284 3.395171 4.085909 3.406184 8 H 2.082800 1.076156 2.138738 3.300564 3.145715 9 H 3.384083 3.145715 3.300565 2.138738 1.076156 10 H 2.435481 3.209679 3.400342 2.704727 2.104855 11 H 2.639772 3.406184 4.085909 3.395171 2.111284 12 H 1.072806 2.104855 2.704727 3.400343 3.209679 13 H 3.362203 2.143964 1.076358 2.503310 3.414521 14 H 2.712714 2.133743 1.077510 2.392745 3.295959 15 H 3.535080 3.295959 2.392745 1.077510 2.133743 16 H 4.129716 3.414520 2.503310 1.076358 2.143964 6 7 8 9 10 6 C 0.000000 7 H 2.639772 0.000000 8 H 3.384084 2.418268 0.000000 9 H 2.082800 3.733049 3.144954 0.000000 10 H 1.072806 2.955251 3.987302 3.041694 0.000000 11 H 1.072995 2.571624 3.733050 2.418268 1.816187 12 H 2.435480 1.816187 3.041694 3.987302 2.113440 13 H 4.129716 4.246802 2.433823 3.730695 4.406785 14 H 3.535079 3.773447 3.051160 4.056234 3.372692 15 H 2.712714 4.481083 4.056234 3.051160 2.564095 16 H 3.362203 4.957064 3.730694 2.433823 3.747976 11 12 13 14 15 11 H 0.000000 12 H 2.955250 0.000000 13 H 4.957065 3.747976 0.000000 14 H 4.481082 2.564095 1.795019 0.000000 15 H 3.773447 3.372694 2.999347 2.271403 0.000000 16 H 4.246802 4.406786 2.542036 2.999348 1.795019 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5273738 3.7588907 2.3782278 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 228.7913590637 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) = -231.611607026 A.U. after 11 cycles Convg = 0.3633D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 3.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-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= 8.12D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-09 9.39D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-12 4.34D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-14 3.19D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 60.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027678896 -0.001588332 0.000468132 2 6 -0.000968344 0.006295053 0.001591881 3 6 -0.031635490 -0.004486148 -0.002925625 4 6 0.031635489 -0.004486158 -0.002925645 5 6 0.000968347 0.006295051 0.001591875 6 6 -0.027678897 -0.001588319 0.000468129 7 1 0.000882303 0.000032221 0.000030204 8 1 0.000387502 0.000217532 0.000008366 9 1 -0.000387502 0.000217531 0.000008365 10 1 0.001181865 -0.000339758 0.000635848 11 1 -0.000882301 0.000032220 0.000030206 12 1 -0.001181868 -0.000339759 0.000635848 13 1 -0.000544066 0.000208328 -0.000226713 14 1 0.001206100 -0.000338896 0.000417923 15 1 -0.001206101 -0.000338894 0.000417923 16 1 0.000544067 0.000208327 -0.000226715 ------------------------------------------------------------------- Cartesian Forces: Max 0.031635490 RMS 0.008771358 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: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29047 NET REACTION COORDINATE UP TO THIS POINT = 0.87152 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.150824 1.198108 -0.182485 2 6 0 1.388271 0.022257 0.408051 3 6 0 0.981691 -1.219581 -0.193964 4 6 0 -0.981692 -1.219580 -0.193964 5 6 0 -1.388271 0.022257 0.408051 6 6 0 -1.150823 1.198108 -0.182485 7 1 0 1.295017 2.126185 0.336069 8 1 0 1.576158 0.008938 1.467451 9 1 0 -1.576158 0.008939 1.467451 10 1 0 -1.047297 1.269412 -1.247424 11 1 0 -1.295016 2.126185 0.336068 12 1 0 1.047298 1.269412 -1.247424 13 1 0 1.265364 -2.119970 0.325068 14 1 0 1.145190 -1.293906 -1.257438 15 1 0 -1.145191 -1.293907 -1.257437 16 1 0 -1.265365 -2.119969 0.325069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337064 0.000000 3 C 2.423624 1.438711 0.000000 4 C 3.223813 2.742500 1.963383 0.000000 5 C 2.859783 2.776543 2.742500 1.438711 0.000000 6 C 2.301647 2.859783 3.223812 2.423624 1.337064 7 H 1.072854 2.107224 3.401948 4.081480 3.410532 8 H 2.077817 1.076014 2.150104 3.288183 3.148070 9 H 3.401887 3.148070 3.288184 2.150104 1.076014 10 H 2.443546 3.198123 3.379594 2.703547 2.100537 11 H 2.666900 3.410532 4.081480 3.401948 2.107224 12 H 1.072332 2.100537 2.703547 3.379595 3.198123 13 H 3.358626 2.147353 1.077296 2.475753 3.411423 14 H 2.713980 2.136639 1.078532 2.379102 3.305233 15 H 3.554904 3.305233 2.379102 1.078532 2.136639 16 H 4.135845 3.411422 2.475753 1.077296 2.147353 6 7 8 9 10 6 C 0.000000 7 H 2.666900 0.000000 8 H 3.401888 2.416982 0.000000 9 H 2.077817 3.742512 3.152315 0.000000 10 H 1.072332 2.954309 3.980183 3.039578 0.000000 11 H 1.072854 2.590033 3.742513 2.416982 1.817380 12 H 2.443545 1.817380 3.039578 3.980183 2.094595 13 H 4.135845 4.246272 2.435955 3.729817 4.394206 14 H 3.554903 3.776074 3.050927 4.065484 3.373085 15 H 2.713981 4.493428 4.065484 3.050927 2.565207 16 H 3.358626 4.958376 3.729816 2.435955 3.742752 11 12 13 14 15 11 H 0.000000 12 H 2.954309 0.000000 13 H 4.958377 3.742752 0.000000 14 H 4.493428 2.565207 1.789175 0.000000 15 H 3.776074 3.373086 2.999580 2.290381 0.000000 16 H 4.246272 4.394206 2.530729 2.999580 1.789175 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5221345 3.7593156 2.3771189 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 228.7739421058 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) = -231.617162346 A.U. after 11 cycles Convg = 0.3463D-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 3.20D+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 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.31D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-07 1.27D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-09 9.68D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.57D-12 4.77D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 3.25D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 59.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030987647 -0.000935737 0.000098834 2 6 -0.001593151 0.005646384 0.002065492 3 6 -0.036478877 -0.004482723 -0.003071966 4 6 0.036478875 -0.004482735 -0.003071987 5 6 0.001593154 0.005646382 0.002065485 6 6 -0.030987647 -0.000935723 0.000098829 7 1 0.001511998 0.000074284 -0.000036946 8 1 0.000549375 0.000133516 0.000010013 9 1 -0.000549376 0.000133515 0.000010013 10 1 0.001040283 -0.000302081 0.000652357 11 1 -0.001511996 0.000074284 -0.000036945 12 1 -0.001040286 -0.000302082 0.000652357 13 1 -0.000959958 0.000229208 -0.000214720 14 1 0.001007838 -0.000362850 0.000496953 15 1 -0.001007839 -0.000362848 0.000496953 16 1 0.000959960 0.000229207 -0.000214721 ------------------------------------------------------------------- Cartesian Forces: Max 0.036478877 RMS 0.009930324 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: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 1.16198 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.170431 1.197614 -0.182374 2 6 0 1.387094 0.025533 0.409352 3 6 0 0.958367 -1.222198 -0.195705 4 6 0 -0.958367 -1.222197 -0.195704 5 6 0 -1.387094 0.025534 0.409352 6 6 0 -1.170430 1.197614 -0.182375 7 1 0 1.308385 2.126910 0.335575 8 1 0 1.580632 0.009435 1.467563 9 1 0 -1.580633 0.009436 1.467563 10 1 0 -1.040307 1.267575 -1.244110 11 1 0 -1.308384 2.126911 0.335574 12 1 0 1.040308 1.267576 -1.244110 13 1 0 1.256961 -2.118607 0.323747 14 1 0 1.151763 -1.296632 -1.255138 15 1 0 -1.151764 -1.296632 -1.255138 16 1 0 -1.256961 -2.118607 0.323748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330735 0.000000 3 C 2.429123 1.451459 0.000000 4 C 3.222956 2.724722 1.916734 0.000000 5 C 2.874864 2.774187 2.724722 1.451459 0.000000 6 C 2.340861 2.874864 3.222956 2.429123 1.330735 7 H 1.072797 2.104144 3.409002 4.078841 3.418601 8 H 2.074205 1.075885 2.161155 3.275652 3.150789 9 H 3.420878 3.150789 3.275652 2.161155 1.075885 10 H 2.453475 3.188868 3.360479 2.702746 2.096870 11 H 2.697478 3.418601 4.078841 3.409002 2.104144 12 H 1.071965 2.096870 2.702746 3.360480 3.188868 13 H 3.355737 2.149791 1.078211 2.445620 3.405245 14 H 2.715223 2.138698 1.079510 2.362328 3.311260 15 H 3.572769 3.311261 2.362328 1.079510 2.138698 16 H 4.140738 3.405245 2.445620 1.078211 2.149791 6 7 8 9 10 6 C 0.000000 7 H 2.697478 0.000000 8 H 3.420878 2.416447 0.000000 9 H 2.074205 3.756530 3.161265 0.000000 10 H 1.071965 2.958076 3.975602 3.037768 0.000000 11 H 1.072797 2.616769 3.756531 2.416447 1.818165 12 H 2.453475 1.818165 3.037768 3.975602 2.080615 13 H 4.140738 4.245845 2.437549 3.726771 4.381991 14 H 3.572768 3.778298 3.050056 4.072457 3.373493 15 H 2.715223 4.505923 4.072457 3.050056 2.566652 16 H 3.355737 4.960399 3.726770 2.437549 3.737826 11 12 13 14 15 11 H 0.000000 12 H 2.958075 0.000000 13 H 4.960399 3.737826 0.000000 14 H 4.505922 2.566652 1.783140 0.000000 15 H 3.778298 3.373494 2.995075 2.303528 0.000000 16 H 4.245845 4.381992 2.513922 2.995076 1.783140 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5165181 3.7595154 2.3758266 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 228.7629430851 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) = -231.623186900 A.U. after 11 cycles Convg = 0.2997D-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= 8.24D-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= 4.70D-07 1.36D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-09 8.61D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-12 4.96D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-14 2.99D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 58.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032146016 -0.000264499 -0.000308865 2 6 -0.002253598 0.004391214 0.002317517 3 6 -0.038417395 -0.003894597 -0.002896975 4 6 0.038417393 -0.003894611 -0.002896997 5 6 0.002253600 0.004391211 0.002317509 6 6 -0.032146015 -0.000264485 -0.000308871 7 1 0.002183181 0.000094962 -0.000119047 8 1 0.000671033 0.000000583 -0.000001765 9 1 -0.000671034 0.000000583 -0.000001766 10 1 0.000749021 -0.000209652 0.000627598 11 1 -0.002183179 0.000094962 -0.000119046 12 1 -0.000749024 -0.000209653 0.000627599 13 1 -0.001377767 0.000234692 -0.000173562 14 1 0.000641159 -0.000352701 0.000555116 15 1 -0.000641160 -0.000352700 0.000555116 16 1 0.001377769 0.000234691 -0.000173563 ------------------------------------------------------------------- Cartesian Forces: Max 0.038417395 RMS 0.010351703 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: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 1.45244 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.189919 1.197525 -0.182532 2 6 0 1.385550 0.027885 0.410726 3 6 0 0.935040 -1.224295 -0.197257 4 6 0 -0.935040 -1.224294 -0.197257 5 6 0 -1.385550 0.027886 0.410726 6 6 0 -1.189919 1.197526 -0.182532 7 1 0 1.326268 2.127596 0.334474 8 1 0 1.585744 0.008909 1.467541 9 1 0 -1.585744 0.008910 1.467541 10 1 0 -1.035833 1.266526 -1.240857 11 1 0 -1.326267 2.127597 0.334473 12 1 0 1.035834 1.266526 -1.240856 13 1 0 1.245931 -2.117188 0.322780 14 1 0 1.155313 -1.299141 -1.252304 15 1 0 -1.155314 -1.299141 -1.252304 16 1 0 -1.245931 -2.117188 0.322781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326003 0.000000 3 C 2.435239 1.463064 0.000000 4 C 3.221937 2.706055 1.870080 0.000000 5 C 2.890164 2.771100 2.706055 1.463064 0.000000 6 C 2.379838 2.890165 3.221937 2.435239 1.326003 7 H 1.072808 2.101931 3.416280 4.078164 3.430532 8 H 2.071769 1.075777 2.171580 3.262928 3.153698 9 H 3.440909 3.153698 3.262928 2.171580 1.075777 10 H 2.465520 3.181989 3.343296 2.702489 2.093861 11 H 2.731944 3.430532 4.078163 3.416280 2.101931 12 H 1.071706 2.093861 2.702489 3.343297 3.181989 13 H 3.353476 2.151411 1.079051 2.413366 3.396140 14 H 2.716423 2.140018 1.080392 2.342713 3.314008 15 H 3.588575 3.314009 2.342713 1.080392 2.140018 16 H 4.144398 3.396140 2.413366 1.079051 2.151411 6 7 8 9 10 6 C 0.000000 7 H 2.731944 0.000000 8 H 3.440909 2.416610 0.000000 9 H 2.071769 3.775246 3.171489 0.000000 10 H 1.071706 2.966922 3.973624 3.036350 0.000000 11 H 1.072808 2.652534 3.775247 2.416610 1.818642 12 H 2.465520 1.818642 3.036350 3.973624 2.071667 13 H 4.144398 4.245561 2.438492 3.721446 4.370461 14 H 3.588574 3.780161 3.048578 4.077003 3.374003 15 H 2.716423 4.518698 4.077003 3.048578 2.568473 16 H 3.353476 4.963319 3.721445 2.438492 3.733447 11 12 13 14 15 11 H 0.000000 12 H 2.966922 0.000000 13 H 4.963319 3.733447 0.000000 14 H 4.518697 2.568473 1.777162 0.000000 15 H 3.780161 3.374005 2.985978 2.310626 0.000000 16 H 4.245561 4.370462 2.491862 2.985978 1.777162 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5111917 3.7589988 2.3743127 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 228.7632389206 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) = -231.629323426 A.U. after 11 cycles Convg = 0.2421D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D+01 2.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.89D-01 1.86D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-03 2.14D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.99D-05 1.55D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-07 1.37D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-09 8.32D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-12 4.79D-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 57.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031906340 0.000191820 -0.000635637 2 6 -0.002857477 0.003021313 0.002331795 3 6 -0.037925073 -0.002968495 -0.002507491 4 6 0.037925072 -0.002968510 -0.002507511 5 6 0.002857478 0.003021310 0.002331786 6 6 -0.031906339 0.000191835 -0.000635643 7 1 0.002808580 0.000081476 -0.000196668 8 1 0.000742656 -0.000148279 -0.000026622 9 1 -0.000742657 -0.000148279 -0.000026623 10 1 0.000403928 -0.000086562 0.000576539 11 1 -0.002808578 0.000081477 -0.000196667 12 1 -0.000403930 -0.000086564 0.000576540 13 1 -0.001699780 0.000231115 -0.000118218 14 1 0.000235300 -0.000322385 0.000576319 15 1 -0.000235301 -0.000322385 0.000576319 16 1 0.001699782 0.000231114 -0.000118219 ------------------------------------------------------------------- Cartesian Forces: Max 0.037925073 RMS 0.010220599 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= -0.0018837586 Current lowest Hessian eigenvalue = 0.0005945557 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: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 1.74289 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209456 1.197666 -0.182895 2 6 0 1.383633 0.029445 0.412094 3 6 0 0.912067 -1.225820 -0.198586 4 6 0 -0.912068 -1.225820 -0.198585 5 6 0 -1.383633 0.029446 0.412094 6 6 0 -1.209455 1.197666 -0.182895 7 1 0 1.348891 2.128059 0.332832 8 1 0 1.591349 0.007313 1.467312 9 1 0 -1.591350 0.007314 1.467312 10 1 0 -1.033839 1.266376 -1.237722 11 1 0 -1.348890 2.128060 0.332831 12 1 0 1.033840 1.266376 -1.237722 13 1 0 1.232755 -2.115703 0.322190 14 1 0 1.156057 -1.301425 -1.249126 15 1 0 -1.156058 -1.301425 -1.249126 16 1 0 -1.232756 -2.115702 0.322191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322532 0.000000 3 C 2.441715 1.473430 0.000000 4 C 3.220930 2.686794 1.824135 0.000000 5 C 2.905660 2.767266 2.686794 1.473430 0.000000 6 C 2.418911 2.905660 3.220930 2.441715 1.322532 7 H 1.072869 2.100398 3.423700 4.079564 3.446324 8 H 2.070257 1.075695 2.181114 3.250066 3.156659 9 H 3.461882 3.156659 3.250066 2.181114 1.075695 10 H 2.479870 3.177430 3.328272 2.702901 2.091470 11 H 2.770693 3.446324 4.079564 3.423700 2.100398 12 H 1.071551 2.091470 2.702901 3.328273 3.177431 13 H 3.351726 2.152326 1.079787 2.379783 3.384558 14 H 2.717564 2.140715 1.081149 2.320882 3.313743 15 H 3.602494 3.313744 2.320882 1.081149 2.140715 16 H 4.147038 3.384558 2.379783 1.079787 2.152326 6 7 8 9 10 6 C 0.000000 7 H 2.770694 0.000000 8 H 3.461883 2.417311 0.000000 9 H 2.070257 3.798634 3.182699 0.000000 10 H 1.071551 2.981030 3.974175 3.035336 0.000000 11 H 1.072869 2.697782 3.798635 2.417311 1.818899 12 H 2.479870 1.818899 3.035336 3.974174 2.067679 13 H 4.147038 4.245364 2.438666 3.714038 4.359958 14 H 3.602493 3.781684 3.046525 4.079225 3.374815 15 H 2.717564 4.531967 4.079225 3.046524 2.570733 16 H 3.351726 4.967346 3.714037 2.438666 3.729792 11 12 13 14 15 11 H 0.000000 12 H 2.981030 0.000000 13 H 4.967346 3.729792 0.000000 14 H 4.531966 2.570733 1.771431 0.000000 15 H 3.781684 3.374816 2.972963 2.312115 0.000000 16 H 4.245364 4.359958 2.465512 2.972964 1.771431 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5067979 3.7569878 2.3724163 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 228.7761799502 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) = -231.635309570 A.U. after 11 cycles Convg = 0.1999D-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= 7.62D-01 1.77D-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= 4.12D-07 1.30D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-09 7.51D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-14 2.46D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 56.28 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 0.030823434 0.000373324 -0.000845701 2 6 -0.003311915 0.001808445 0.002157014 3 6 -0.035440828 -0.001917179 -0.002007618 4 6 0.035440826 -0.001917193 -0.002007636 5 6 0.003311915 0.001808443 0.002157004 6 6 -0.030823433 0.000373338 -0.000845708 7 1 0.003327051 0.000028326 -0.000257602 8 1 0.000766294 -0.000286286 -0.000059777 9 1 -0.000766295 -0.000286287 -0.000059778 10 1 0.000066798 0.000045656 0.000513853 11 1 -0.003327049 0.000028327 -0.000257601 12 1 -0.000066800 0.000045655 0.000513853 13 1 -0.001861289 0.000227196 -0.000060950 14 1 -0.000112798 -0.000279480 0.000560798 15 1 0.000112797 -0.000279481 0.000560798 16 1 0.001861291 0.000227195 -0.000060951 ------------------------------------------------------------------- Cartesian Forces: Max 0.035440828 RMS 0.009681584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 2.03336 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.229300 1.197877 -0.183413 2 6 0 1.381370 0.030353 0.413400 3 6 0 0.889867 -1.226750 -0.199671 4 6 0 -0.889867 -1.226750 -0.199671 5 6 0 -1.381370 0.030353 0.413400 6 6 0 -1.229300 1.197878 -0.183414 7 1 0 1.376469 2.128059 0.330735 8 1 0 1.597335 0.004657 1.466818 9 1 0 -1.597335 0.004658 1.466818 10 1 0 -1.034265 1.267209 -1.234719 11 1 0 -1.376468 2.128060 0.330734 12 1 0 1.034266 1.267209 -1.234719 13 1 0 1.218180 -2.114091 0.321977 14 1 0 1.154473 -1.303460 -1.245770 15 1 0 -1.154474 -1.303460 -1.245769 16 1 0 -1.218181 -2.114091 0.321978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320009 0.000000 3 C 2.448325 1.482477 0.000000 4 C 3.220241 2.667336 1.779734 0.000000 5 C 2.921455 2.762741 2.667336 1.482477 0.000000 6 C 2.458600 2.921455 3.220241 2.448325 1.320009 7 H 1.072961 2.099341 3.431160 4.083179 3.465960 8 H 2.069417 1.075635 2.189535 3.237240 3.159594 9 H 3.483806 3.159594 3.237241 2.189535 1.075635 10 H 2.496754 3.175123 3.315636 2.704072 2.089639 11 H 2.814181 3.465960 4.083179 3.431160 2.099341 12 H 1.071489 2.089639 2.704072 3.315636 3.175123 13 H 3.350325 2.152587 1.080408 2.345923 3.371152 14 H 2.718619 2.140883 1.081769 2.297724 3.310952 15 H 3.614923 3.310952 2.297724 1.081769 2.140883 16 H 4.149062 3.371152 2.345923 1.080408 2.152587 6 7 8 9 10 6 C 0.000000 7 H 2.814181 0.000000 8 H 3.483806 2.418327 0.000000 9 H 2.069417 3.826620 3.194670 0.000000 10 H 1.071489 3.000558 3.977142 3.034697 0.000000 11 H 1.072961 2.752936 3.826621 2.418327 1.819014 12 H 2.496754 1.819014 3.034697 3.977142 2.068531 13 H 4.149062 4.245112 2.437933 3.704982 4.350863 14 H 3.614922 3.782853 3.043917 4.079431 3.376246 15 H 2.718619 4.546027 4.079431 3.043917 2.573502 16 H 3.350325 4.972738 3.704981 2.437933 3.726972 11 12 13 14 15 11 H 0.000000 12 H 3.000557 0.000000 13 H 4.972738 3.726972 0.000000 14 H 4.546026 2.573502 1.766072 0.000000 15 H 3.782853 3.376247 2.957100 2.308947 0.000000 16 H 4.245112 4.350863 2.436361 2.957100 1.766072 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5038950 3.7523545 2.3698197 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 228.7972931399 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) = -231.640947961 A.U. after 11 cycles Convg = 0.1918D-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= 9.12D-05 1.43D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-07 1.33D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-09 7.86D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-12 4.51D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-14 2.58D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029250175 0.000320468 -0.000948483 2 6 -0.003531451 0.000864083 0.001865926 3 6 -0.031339544 -0.000898388 -0.001480831 4 6 0.031339542 -0.000898402 -0.001480846 5 6 0.003531451 0.000864080 0.001865916 6 6 -0.029250174 0.000320482 -0.000948489 7 1 0.003701101 -0.000062249 -0.000296882 8 1 0.000749092 -0.000395083 -0.000094072 9 1 -0.000749092 -0.000395083 -0.000094073 10 1 -0.000232452 0.000170500 0.000448938 11 1 -0.003701100 -0.000062248 -0.000296881 12 1 0.000232450 0.000170499 0.000448939 13 1 -0.001837832 0.000227414 -0.000009764 14 1 -0.000347878 -0.000226743 0.000515183 15 1 0.000347877 -0.000226744 0.000515183 16 1 0.001837833 0.000227413 -0.000009764 ------------------------------------------------------------------- Cartesian Forces: Max 0.031339544 RMS 0.008843806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 2.32381 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249801 1.198023 -0.184055 2 6 0 1.378837 0.030741 0.414609 3 6 0 0.868967 -1.227080 -0.200506 4 6 0 -0.868968 -1.227080 -0.200506 5 6 0 -1.378837 0.030742 0.414609 6 6 0 -1.249800 1.198023 -0.184055 7 1 0 1.409263 2.127308 0.328278 8 1 0 1.603619 0.000993 1.466030 9 1 0 -1.603619 0.000995 1.466030 10 1 0 -1.037134 1.269097 -1.231838 11 1 0 -1.409262 2.127309 0.328277 12 1 0 1.037135 1.269097 -1.231838 13 1 0 1.203137 -2.112270 0.322126 14 1 0 1.151216 -1.305186 -1.242379 15 1 0 -1.151217 -1.305186 -1.242379 16 1 0 -1.203138 -2.112270 0.322127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318178 0.000000 3 C 2.454878 1.490117 0.000000 4 C 3.220337 2.648227 1.737935 0.000000 5 C 2.937802 2.757674 2.648227 1.490117 0.000000 6 C 2.499602 2.937802 3.220337 2.454878 1.318178 7 H 1.073072 2.098564 3.438525 4.089238 3.489491 8 H 2.069020 1.075592 2.196638 3.224777 3.162501 9 H 3.506802 3.162501 3.224778 2.196639 1.075592 10 H 2.516540 3.175096 3.305717 2.706072 2.088318 11 H 2.862983 3.489491 4.089238 3.438525 2.098564 12 H 1.071508 2.088318 2.706072 3.305718 3.175096 13 H 3.349095 2.152190 1.080914 2.313077 3.356731 14 H 2.719526 2.140589 1.082250 2.274367 3.306279 15 H 3.626430 3.306280 2.274367 1.082250 2.140589 16 H 4.151044 3.356731 2.313077 1.080914 2.152190 6 7 8 9 10 6 C 0.000000 7 H 2.862984 0.000000 8 H 3.506802 2.419394 0.000000 9 H 2.069020 3.859164 3.207237 0.000000 10 H 1.071508 3.025781 3.982481 3.034383 0.000000 11 H 1.073072 2.818526 3.859165 2.419394 1.819056 12 H 2.516540 1.819056 3.034383 3.982481 2.074269 13 H 4.151044 4.244590 2.436141 3.694900 4.343646 14 H 3.626429 3.783591 3.040765 4.078076 3.378745 15 H 2.719526 4.561254 4.078076 3.040765 2.576831 16 H 3.349095 4.979829 3.694899 2.436141 3.725051 11 12 13 14 15 11 H 0.000000 12 H 3.025780 0.000000 13 H 4.979829 3.725051 0.000000 14 H 4.561253 2.576831 1.761181 0.000000 15 H 3.783591 3.378747 2.939735 2.302433 0.000000 16 H 4.244590 4.343647 2.406275 2.939736 1.761181 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5029419 3.7435488 2.3660186 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 228.8143017106 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) = -231.646091270 A.U. after 11 cycles Convg = 0.1991D-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= 7.23D-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= 8.61D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-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= 5.34D-12 4.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-14 2.49D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.75 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 0.027387802 0.000112041 -0.000967475 2 6 -0.003442232 0.000215261 0.001530601 3 6 -0.026001264 -0.000022138 -0.000989142 4 6 0.026001263 -0.000022151 -0.000989154 5 6 0.003442231 0.000215258 0.001530591 6 6 -0.027387801 0.000112055 -0.000967481 7 1 0.003908191 -0.000181926 -0.000314984 8 1 0.000699494 -0.000463399 -0.000121724 9 1 -0.000699495 -0.000463399 -0.000121725 10 1 -0.000485321 0.000275626 0.000385720 11 1 -0.003908190 -0.000181925 -0.000314984 12 1 0.000485320 0.000275625 0.000385720 13 1 -0.001641964 0.000229860 0.000030461 14 1 -0.000452009 -0.000165324 0.000446558 15 1 0.000452009 -0.000165325 0.000446558 16 1 0.001641965 0.000229860 0.000030461 ------------------------------------------------------------------- Cartesian Forces: Max 0.027387802 RMS 0.007805151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29041 NET REACTION COORDINATE UP TO THIS POINT = 2.61422 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271355 1.197988 -0.184802 2 6 0 1.376192 0.030736 0.415714 3 6 0 0.850066 -1.226822 -0.201094 4 6 0 -0.850067 -1.226822 -0.201093 5 6 0 -1.376192 0.030737 0.415714 6 6 0 -1.271355 1.197989 -0.184802 7 1 0 1.447522 2.125478 0.325558 8 1 0 1.610129 -0.003570 1.464964 9 1 0 -1.610129 -0.003568 1.464964 10 1 0 -1.042628 1.272092 -1.229078 11 1 0 -1.447521 2.125479 0.325557 12 1 0 1.042629 1.272092 -1.229078 13 1 0 1.188702 -2.110169 0.322606 14 1 0 1.147066 -1.306492 -1.239100 15 1 0 -1.147067 -1.306492 -1.239100 16 1 0 -1.188703 -2.110168 0.322607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316848 0.000000 3 C 2.461190 1.496233 0.000000 4 C 3.221863 2.630235 1.700134 0.000000 5 C 2.955098 2.752384 2.630235 1.496233 0.000000 6 C 2.542710 2.955098 3.221863 2.461190 1.316848 7 H 1.073191 2.097894 3.445610 4.098072 3.517020 8 H 2.068873 1.075559 2.202224 3.213201 3.165472 9 H 3.531065 3.165472 3.213201 2.202224 1.075559 10 H 2.539788 3.177577 3.299032 2.708949 2.087479 11 H 2.917703 3.517020 4.098071 3.445610 2.097894 12 H 1.071597 2.087479 2.708949 3.299033 3.177577 13 H 3.347865 2.151115 1.081312 2.282793 3.342279 14 H 2.720187 2.139881 1.082596 2.252187 3.300518 15 H 3.637682 3.300519 2.252187 1.082596 2.139881 16 H 4.153703 3.342278 2.282793 1.081312 2.151115 6 7 8 9 10 6 C 0.000000 7 H 2.917703 0.000000 8 H 3.531065 2.420234 0.000000 9 H 2.068873 3.896192 3.220259 0.000000 10 H 1.071597 3.057124 3.990275 3.034341 0.000000 11 H 1.073191 2.895042 3.896193 2.420234 1.819093 12 H 2.539788 1.819093 3.034341 3.990275 2.085256 13 H 4.153703 4.243548 2.433176 3.684590 4.338922 14 H 3.637681 3.783761 3.037103 4.075745 3.382891 15 H 2.720187 4.578041 4.075745 3.037103 2.580717 16 H 3.347865 4.989027 3.684589 2.433176 3.724076 11 12 13 14 15 11 H 0.000000 12 H 3.057123 0.000000 13 H 4.989027 3.724076 0.000000 14 H 4.578040 2.580717 1.756860 0.000000 15 H 3.783761 3.382892 2.922437 2.294133 0.000000 16 H 4.243548 4.338922 2.377405 2.922437 1.756860 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5042884 3.7285752 2.3603088 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 228.8054333842 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) = -231.650645381 A.U. after 11 cycles Convg = 0.2143D-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= 7.08D-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 4.05D-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 54.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025343130 -0.000167916 -0.000924701 2 6 -0.002991798 -0.000149716 0.001211626 3 6 -0.019935198 0.000639018 -0.000577822 4 6 0.019935197 0.000639007 -0.000577830 5 6 0.002991797 -0.000149718 0.001211615 6 6 -0.025343129 -0.000167903 -0.000924707 7 1 0.003934356 -0.000316881 -0.000315629 8 1 0.000626222 -0.000485438 -0.000135390 9 1 -0.000626222 -0.000485439 -0.000135391 10 1 -0.000693918 0.000350842 0.000324196 11 1 -0.003934355 -0.000316880 -0.000315628 12 1 0.000693917 0.000350840 0.000324196 13 1 -0.001318669 0.000227896 0.000056160 14 1 -0.000437745 -0.000097803 0.000361572 15 1 0.000437745 -0.000097805 0.000361572 16 1 0.001318670 0.000227896 0.000056160 ------------------------------------------------------------------- Cartesian Forces: Max 0.025343130 RMS 0.006679927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29033 NET REACTION COORDINATE UP TO THIS POINT = 2.90455 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294291 1.197681 -0.185643 2 6 0 1.373730 0.030468 0.416729 3 6 0 0.834019 -1.226017 -0.201451 4 6 0 -0.834020 -1.226017 -0.201451 5 6 0 -1.373730 0.030469 0.416729 6 6 0 -1.294291 1.197681 -0.185644 7 1 0 1.491139 2.122254 0.322690 8 1 0 1.616766 -0.008816 1.463707 9 1 0 -1.616766 -0.008815 1.463707 10 1 0 -1.051098 1.276170 -1.226481 11 1 0 -1.491139 2.122255 0.322689 12 1 0 1.051099 1.276170 -1.226481 13 1 0 1.176027 -2.107783 0.323339 14 1 0 1.142868 -1.307221 -1.236107 15 1 0 -1.142869 -1.307222 -1.236106 16 1 0 -1.176027 -2.107782 0.323340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315883 0.000000 3 C 2.467065 1.500730 0.000000 4 C 3.225564 2.614394 1.668039 0.000000 5 C 2.973814 2.747459 2.614395 1.500730 0.000000 6 C 2.588582 2.973814 3.225564 2.467065 1.315883 7 H 1.073307 2.097188 3.452166 4.109988 3.548504 8 H 2.068811 1.075533 2.206133 3.203229 3.168717 9 H 3.556718 3.168717 3.203230 2.206133 1.075533 10 H 2.567169 3.183033 3.296254 2.712701 2.087104 11 H 2.978566 3.548504 4.109988 3.452166 2.097188 12 H 1.071749 2.087104 2.712701 3.296255 3.183033 13 H 3.346512 2.149402 1.081613 2.256813 3.328979 14 H 2.720466 2.138826 1.082817 2.232754 3.294624 15 H 3.649350 3.294624 2.232754 1.082817 2.138826 16 H 4.157839 3.328979 2.256813 1.081613 2.149402 6 7 8 9 10 6 C 0.000000 7 H 2.978567 0.000000 8 H 3.556718 2.420570 0.000000 9 H 2.068811 3.937315 3.233531 0.000000 10 H 1.071749 3.094957 4.000725 3.034514 0.000000 11 H 1.073307 2.982278 3.937315 2.420570 1.819182 12 H 2.567168 1.819182 3.034514 4.000724 2.102197 13 H 4.157839 4.241758 2.429064 3.675023 4.337414 14 H 3.649349 3.783179 3.033056 4.073135 3.389320 15 H 2.720466 4.596645 4.073135 3.033056 2.585039 16 H 3.346512 5.000699 3.675022 2.429064 3.724068 11 12 13 14 15 11 H 0.000000 12 H 3.094957 0.000000 13 H 5.000699 3.724068 0.000000 14 H 4.596645 2.585038 1.753246 0.000000 15 H 3.783179 3.389321 2.906896 2.285737 0.000000 16 H 4.241758 4.337415 2.352054 2.906897 1.753246 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5081157 3.7052466 2.3518653 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 228.7400396085 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) = -231.654584137 A.U. after 11 cycles Convg = 0.2249D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.47D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.94D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-07 1.17D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-09 6.59D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-12 3.86D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 2.41D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023181114 -0.000445098 -0.000838001 2 6 -0.002179891 -0.000269757 0.000952568 3 6 -0.013885700 0.001050988 -0.000277361 4 6 0.013885700 0.001050978 -0.000277366 5 6 0.002179890 -0.000269759 0.000952558 6 6 -0.023181113 -0.000445086 -0.000838007 7 1 0.003776830 -0.000446166 -0.000303390 8 1 0.000539110 -0.000461621 -0.000129544 9 1 -0.000539110 -0.000461621 -0.000129544 10 1 -0.000862048 0.000387208 0.000262454 11 1 -0.003776829 -0.000446164 -0.000303390 12 1 0.000862047 0.000387206 0.000262455 13 1 -0.000940605 0.000214485 0.000064359 14 1 -0.000342973 -0.000030039 0.000268925 15 1 0.000342973 -0.000030041 0.000268925 16 1 0.000940606 0.000214485 0.000064360 ------------------------------------------------------------------- Cartesian Forces: Max 0.023181114 RMS 0.005609346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29020 NET REACTION COORDINATE UP TO THIS POINT = 3.19475 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.318668 1.197037 -0.186562 2 6 0 1.371901 0.030082 0.417689 3 6 0 0.821566 -1.224750 -0.201621 4 6 0 -0.821566 -1.224750 -0.201621 5 6 0 -1.371901 0.030083 0.417689 6 6 0 -1.318667 1.197038 -0.186563 7 1 0 1.539103 2.117466 0.319813 8 1 0 1.623361 -0.014373 1.462447 9 1 0 -1.623361 -0.014371 1.462447 10 1 0 -1.062930 1.281116 -1.224163 11 1 0 -1.539102 2.117467 0.319812 12 1 0 1.062931 1.281116 -1.224162 13 1 0 1.166075 -2.105219 0.324164 14 1 0 1.139378 -1.307215 -1.233585 15 1 0 -1.139379 -1.307215 -1.233584 16 1 0 -1.166076 -2.105219 0.324165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315195 0.000000 3 C 2.472326 1.503669 0.000000 4 C 3.232009 2.601816 1.643132 0.000000 5 C 2.994339 2.743802 2.601816 1.503669 0.000000 6 C 2.637335 2.994339 3.232009 2.472326 1.315195 7 H 1.073404 2.096355 3.457913 4.124932 3.583391 8 H 2.068716 1.075513 2.208396 3.195591 3.172553 9 H 3.583612 3.172553 3.195591 2.208396 1.075513 10 H 2.599172 3.192048 3.297921 2.717207 2.087157 11 H 3.044742 3.583391 4.124931 3.457913 2.096355 12 H 1.071954 2.087157 2.717207 3.297922 3.192048 13 H 3.345000 2.147237 1.081833 2.236603 3.318070 14 H 2.720235 2.137554 1.082938 2.217443 3.289620 15 H 3.661903 3.289620 2.217443 1.082938 2.137554 16 H 4.164096 3.318070 2.236603 1.081833 2.147237 6 7 8 9 10 6 C 0.000000 7 H 3.044742 0.000000 8 H 3.583613 2.420216 0.000000 9 H 2.068716 3.981397 3.246722 0.000000 10 H 1.071954 3.139096 4.014016 3.034838 0.000000 11 H 1.073404 3.078205 3.981397 2.420216 1.819363 12 H 2.599172 1.819363 3.034838 4.014016 2.125861 13 H 4.164096 4.239132 2.424136 3.667191 4.339707 14 H 3.661902 3.781701 3.028905 4.070965 3.398486 15 H 2.720235 4.616899 4.070965 3.028905 2.589477 16 H 3.345000 5.014886 3.667190 2.424136 3.724946 11 12 13 14 15 11 H 0.000000 12 H 3.139095 0.000000 13 H 5.014886 3.724946 0.000000 14 H 4.616898 2.589477 1.750459 0.000000 15 H 3.781701 3.398488 2.894566 2.278758 0.000000 16 H 4.239132 4.339707 2.332151 2.894567 1.750459 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5143167 3.6720374 2.3400386 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 228.5868597660 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= 12346391 trying DSYEV. SCF Done: E(RHF) = -231.657955249 A.U. after 10 cycles Convg = 0.9804D-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= 9.08D-03 2.12D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-07 1.11D-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 53.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020968030 -0.000668548 -0.000726165 2 6 -0.001109193 -0.000219448 0.000772652 3 6 -0.008732214 0.001234409 -0.000096902 4 6 0.008732214 0.001234401 -0.000096904 5 6 0.001109192 -0.000219449 0.000772643 6 6 -0.020968029 -0.000668537 -0.000726170 7 1 0.003458590 -0.000541639 -0.000281057 8 1 0.000449704 -0.000401894 -0.000103505 9 1 -0.000449704 -0.000401894 -0.000103506 10 1 -0.000989258 0.000379715 0.000199261 11 1 -0.003458589 -0.000541638 -0.000281057 12 1 0.000989257 0.000379714 0.000199261 13 1 -0.000592664 0.000187820 0.000054375 14 1 -0.000221946 0.000029584 0.000181349 15 1 0.000221946 0.000029582 0.000181349 16 1 0.000592665 0.000187820 0.000054376 ------------------------------------------------------------------- Cartesian Forces: Max 0.020968030 RMS 0.004719800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29012 NET REACTION COORDINATE UP TO THIS POINT = 3.48487 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.344183 1.196044 -0.187529 2 6 0 1.371194 0.029713 0.418643 3 6 0 0.812821 -1.223143 -0.201668 4 6 0 -0.812822 -1.223142 -0.201667 5 6 0 -1.371194 0.029714 0.418643 6 6 0 -1.344183 1.196044 -0.187530 7 1 0 1.589346 2.111251 0.317066 8 1 0 1.629712 -0.019781 1.461436 9 1 0 -1.629712 -0.019780 1.461436 10 1 0 -1.078291 1.286455 -1.222294 11 1 0 -1.589345 2.111252 0.317065 12 1 0 1.078292 1.286455 -1.222294 13 1 0 1.159155 -2.102668 0.324837 14 1 0 1.136972 -1.306394 -1.231654 15 1 0 -1.136973 -1.306394 -1.231653 16 1 0 -1.159156 -2.102668 0.324838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314725 0.000000 3 C 2.476895 1.505395 0.000000 4 C 3.241193 2.593137 1.625643 0.000000 5 C 3.016794 2.742389 2.593137 1.505395 0.000000 6 C 2.688366 3.016794 3.241193 2.476895 1.314725 7 H 1.073464 2.095402 3.462695 4.142182 3.620486 8 H 2.068536 1.075499 2.209367 3.190605 3.177311 9 H 3.611283 3.177311 3.190606 2.209367 1.075499 10 H 2.635772 3.205005 3.303947 2.722174 2.087550 11 H 3.114131 3.620486 4.142182 3.462695 2.095402 12 H 1.072199 2.087550 2.722174 3.303947 3.205005 13 H 3.343390 2.144950 1.081998 2.222491 3.310366 14 H 2.719435 2.136240 1.082994 2.206694 3.286269 15 H 3.675395 3.286269 2.206694 1.082994 2.136240 16 H 4.172616 3.310366 2.222491 1.081998 2.144950 6 7 8 9 10 6 C 0.000000 7 H 3.114131 0.000000 8 H 3.611284 2.419196 0.000000 9 H 2.068536 4.026564 3.259425 0.000000 10 H 1.072199 3.188449 4.030129 3.035247 0.000000 11 H 1.073464 3.178692 4.026564 2.419196 1.819640 12 H 2.635772 1.819640 3.035247 4.030129 2.156583 13 H 4.172616 4.235828 2.419029 3.661702 4.345796 14 H 3.675394 3.779348 3.025045 4.069724 3.410329 15 H 2.719435 4.638065 4.069724 3.025045 2.593530 16 H 3.343390 5.031047 3.661701 2.419029 3.726434 11 12 13 14 15 11 H 0.000000 12 H 3.188448 0.000000 13 H 5.031048 3.726434 0.000000 14 H 4.638064 2.593530 1.748488 0.000000 15 H 3.779348 3.410330 2.885987 2.273945 0.000000 16 H 4.235828 4.345796 2.318312 2.885987 1.748488 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5224819 3.6291864 2.3247784 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 228.3306811254 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= 12346391 trying DSYEV. SCF Done: E(RHF) = -231.660852847 A.U. after 10 cycles Convg = 0.9198D-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= 4.28D-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 53.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018784888 -0.000825235 -0.000611652 2 6 0.000006875 -0.000100741 0.000662359 3 6 -0.005058527 0.001270208 -0.000015614 4 6 0.005058527 0.001270201 -0.000015613 5 6 -0.000006876 -0.000100741 0.000662350 6 6 -0.018784887 -0.000825225 -0.000611658 7 1 0.003039116 -0.000579838 -0.000249415 8 1 0.000368165 -0.000325789 -0.000064486 9 1 -0.000368165 -0.000325788 -0.000064486 10 1 -0.001071259 0.000333010 0.000136715 11 1 -0.003039116 -0.000579836 -0.000249415 12 1 0.001071258 0.000333009 0.000136716 13 1 -0.000336493 0.000153902 0.000030724 14 1 -0.000122972 0.000074482 0.000111375 15 1 0.000122971 0.000074480 0.000111375 16 1 0.000336494 0.000153902 0.000030725 ------------------------------------------------------------------- Cartesian Forces: Max 0.018784888 RMS 0.004046125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29019 NET REACTION COORDINATE UP TO THIS POINT = 3.77506 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370388 1.194717 -0.188513 2 6 0 1.371909 0.029433 0.419635 3 6 0 0.807112 -1.221281 -0.201659 4 6 0 -0.807113 -1.221281 -0.201659 5 6 0 -1.371909 0.029434 0.419634 6 6 0 -1.370388 1.194718 -0.188514 7 1 0 1.639607 2.104021 0.314530 8 1 0 1.635664 -0.024704 1.460883 9 1 0 -1.635664 -0.024703 1.460883 10 1 0 -1.097020 1.291581 -1.221024 11 1 0 -1.639606 2.104022 0.314529 12 1 0 1.097021 1.291581 -1.221024 13 1 0 1.154755 -2.100289 0.325122 14 1 0 1.135514 -1.304792 -1.230306 15 1 0 -1.135515 -1.304792 -1.230305 16 1 0 -1.154756 -2.100289 0.325123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314433 0.000000 3 C 2.480827 1.506415 0.000000 4 C 3.252496 2.588132 1.614225 0.000000 5 C 3.041040 2.743817 2.588132 1.506415 0.000000 6 C 2.740776 3.041040 3.252496 2.480827 1.314433 7 H 1.073482 2.094427 3.466573 4.160591 3.658440 8 H 2.068301 1.075498 2.209602 3.187946 3.183178 9 H 3.639210 3.183178 3.187946 2.209602 1.075498 10 H 2.676484 3.221861 3.313503 2.727201 2.088143 11 H 3.184329 3.658440 4.160591 3.466573 2.094427 12 H 1.072469 2.088143 2.727201 3.313503 3.221861 13 H 3.341764 2.142850 1.082132 2.213386 3.305856 14 H 2.718096 2.135028 1.083022 2.199747 3.284757 15 H 3.689503 3.284758 2.199747 1.083022 2.135028 16 H 4.182970 3.305856 2.213386 1.082132 2.142850 6 7 8 9 10 6 C 0.000000 7 H 3.184329 0.000000 8 H 3.639210 2.417771 0.000000 9 H 2.068301 4.070994 3.271328 0.000000 10 H 1.072469 3.241467 4.048802 3.035683 0.000000 11 H 1.073482 3.279213 4.070994 2.417771 1.819995 12 H 2.676484 1.819995 3.035683 4.048802 2.194041 13 H 4.182970 4.232188 2.414390 3.658476 4.354979 14 H 3.689502 3.776325 3.021800 4.069466 3.424244 15 H 2.718096 4.659166 4.069466 3.021800 2.596676 16 H 3.341764 5.048247 3.658475 2.414390 3.728094 11 12 13 14 15 11 H 0.000000 12 H 3.241467 0.000000 13 H 5.048247 3.728094 0.000000 14 H 4.659165 2.596675 1.747152 0.000000 15 H 3.776326 3.424246 2.880539 2.271029 0.000000 16 H 4.232188 4.354980 2.309511 2.880540 1.747152 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5321738 3.5786929 2.3067050 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 227.9814605112 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) = -231.663369738 A.U. after 10 cycles Convg = 0.8491D-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= 6.56D-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= 6.77D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 9.81D-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= 4.10D-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 0.016704172 -0.000933570 -0.000511732 2 6 0.000943866 0.000004951 0.000595295 3 6 -0.002825819 0.001255131 0.000006431 4 6 0.002825819 0.001255125 0.000006434 5 6 -0.000943867 0.000004952 0.000595287 6 6 -0.016704171 -0.000933561 -0.000511738 7 1 0.002593982 -0.000561521 -0.000211344 8 1 0.000298164 -0.000252908 -0.000024284 9 1 -0.000298164 -0.000252908 -0.000024284 10 1 -0.001106863 0.000262193 0.000080099 11 1 -0.002593982 -0.000561520 -0.000211344 12 1 0.001106862 0.000262192 0.000080100 13 1 -0.000182295 0.000121740 0.000002215 14 1 -0.000064950 0.000103982 0.000063325 15 1 0.000064949 0.000103980 0.000063326 16 1 0.000182296 0.000121740 0.000002216 ------------------------------------------------------------------- Cartesian Forces: Max 0.016704172 RMS 0.003533048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29032 NET REACTION COORDINATE UP TO THIS POINT = 4.06538 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.396936 1.193070 -0.189497 2 6 0 1.374050 0.029249 0.420694 3 6 0 0.803455 -1.219176 -0.201644 4 6 0 -0.803455 -1.219175 -0.201643 5 6 0 -1.374050 0.029249 0.420693 6 6 0 -1.396935 1.193071 -0.189498 7 1 0 1.688363 2.096228 0.312223 8 1 0 1.641110 -0.029030 1.460891 9 1 0 -1.641110 -0.029029 1.460890 10 1 0 -1.118762 1.295981 -1.220431 11 1 0 -1.688362 2.096229 0.312222 12 1 0 1.118763 1.295981 -1.220430 13 1 0 1.151993 -2.098128 0.324882 14 1 0 1.134605 -1.302489 -1.229445 15 1 0 -1.134606 -1.302490 -1.229444 16 1 0 -1.151994 -2.098127 0.324883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314282 0.000000 3 C 2.484210 1.507131 0.000000 4 C 3.265087 2.586000 1.606910 0.000000 5 C 3.066785 2.748100 2.586000 1.507131 0.000000 6 C 2.793870 3.066785 3.265087 2.484210 1.314282 7 H 1.073474 2.093553 3.469730 4.179129 3.696287 8 H 2.068074 1.075512 2.209554 3.186905 3.190077 9 H 3.667019 3.190077 3.186905 2.209554 1.075512 10 H 2.720689 3.242224 3.325486 2.731915 2.088797 11 H 3.253687 3.696287 4.179129 3.469730 2.093553 12 H 1.072751 2.088797 2.731915 3.325487 3.242224 13 H 3.340145 2.141079 1.082250 2.207615 3.303908 14 H 2.716271 2.133967 1.083041 2.195312 3.284788 15 H 3.703784 3.284789 2.195312 1.083041 2.133967 16 H 4.194473 3.303907 2.207615 1.082250 2.141079 6 7 8 9 10 6 C 0.000000 7 H 3.253687 0.000000 8 H 3.667019 2.416277 0.000000 9 H 2.068074 4.113581 3.282219 0.000000 10 H 1.072751 3.296874 4.069648 3.036113 0.000000 11 H 1.073474 3.376725 4.113581 2.416277 1.820403 12 H 2.720689 1.820403 3.036113 4.069648 2.237525 13 H 4.194474 4.228531 2.410584 3.656926 4.366268 14 H 3.703783 3.772886 3.019296 4.069914 3.439447 15 H 2.716271 4.679442 4.069914 3.019296 2.598535 16 H 3.340145 5.065610 3.656925 2.410583 3.729487 11 12 13 14 15 11 H 0.000000 12 H 3.296873 0.000000 13 H 5.065610 3.729487 0.000000 14 H 4.679441 2.598535 1.746217 0.000000 15 H 3.772886 3.439449 2.877066 2.269212 0.000000 16 H 4.228531 4.366269 2.303987 2.877066 1.746217 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5432214 3.5231310 2.2867302 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 227.5650680940 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) = -231.665572859 A.U. after 10 cycles Convg = 0.7771D-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 2.42D+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= 6.44D-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= 3.02D-07 9.20D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.93D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-12 3.09D-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 0.014771423 -0.001015017 -0.000431322 2 6 0.001579495 0.000070684 0.000549508 3 6 -0.001601543 0.001242757 0.000002125 4 6 0.001601543 0.001242752 0.000002129 5 6 -0.001579496 0.000070685 0.000549502 6 6 -0.014771422 -0.001015009 -0.000431329 7 1 0.002179611 -0.000509327 -0.000172616 8 1 0.000236766 -0.000192689 0.000008867 9 1 -0.000236766 -0.000192689 0.000008867 10 1 -0.001102366 0.000184800 0.000033876 11 1 -0.002179611 -0.000509325 -0.000172616 12 1 0.001102365 0.000184799 0.000033876 13 1 -0.000102730 0.000096808 -0.000023499 14 1 -0.000039626 0.000121982 0.000033064 15 1 0.000039625 0.000121980 0.000033065 16 1 0.000102731 0.000096808 -0.000023497 ------------------------------------------------------------------- Cartesian Forces: Max 0.014771423 RMS 0.003114108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29043 NET REACTION COORDINATE UP TO THIS POINT = 4.35581 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423621 1.191095 -0.190476 2 6 0 1.377400 0.029133 0.421839 3 6 0 0.801041 -1.216791 -0.201649 4 6 0 -0.801042 -1.216791 -0.201649 5 6 0 -1.377400 0.029134 0.421839 6 6 0 -1.423620 1.191096 -0.190476 7 1 0 1.734965 2.088185 0.310129 8 1 0 1.645913 -0.032779 1.461478 9 1 0 -1.645914 -0.032777 1.461478 10 1 0 -1.143135 1.299336 -1.220528 11 1 0 -1.734964 2.088186 0.310128 12 1 0 1.143136 1.299336 -1.220527 13 1 0 1.150121 -2.096138 0.324084 14 1 0 1.133895 -1.299543 -1.228965 15 1 0 -1.133896 -1.299543 -1.228964 16 1 0 -1.150122 -2.096137 0.324085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314238 0.000000 3 C 2.487096 1.507731 0.000000 4 C 3.278287 2.585860 1.602083 0.000000 5 C 3.093671 2.754800 2.585860 1.507731 0.000000 6 C 2.847241 3.093671 3.278286 2.487096 1.314238 7 H 1.073457 2.092851 3.472319 4.197155 3.733495 8 H 2.067905 1.075538 2.209454 3.186764 3.197672 9 H 3.694436 3.197672 3.186765 2.209454 1.075538 10 H 2.767844 3.265560 3.338987 2.736062 2.089417 11 H 3.321450 3.733495 4.197155 3.472319 2.092851 12 H 1.073031 2.089417 2.736062 3.338987 3.265560 13 H 3.338484 2.139623 1.082360 2.203788 3.303740 14 H 2.713978 2.133032 1.083059 2.192306 3.285899 15 H 3.717880 3.285900 2.192306 1.083059 2.133032 16 H 4.206521 3.303739 2.203788 1.082360 2.139623 6 7 8 9 10 6 C 0.000000 7 H 3.321450 0.000000 8 H 3.694436 2.414958 0.000000 9 H 2.067905 4.153844 3.291827 0.000000 10 H 1.073031 3.353901 4.092246 3.036523 0.000000 11 H 1.073457 3.469928 4.153845 2.414958 1.820839 12 H 2.767843 1.820839 3.036523 4.092246 2.286271 13 H 4.206521 4.225020 2.407681 3.656355 4.378823 14 H 3.717879 3.769190 3.017505 4.070689 3.455301 15 H 2.713979 4.698497 4.070690 3.017505 2.598909 16 H 3.338484 5.082565 3.656354 2.407680 3.730297 11 12 13 14 15 11 H 0.000000 12 H 3.353900 0.000000 13 H 5.082566 3.730297 0.000000 14 H 4.698496 2.598909 1.745505 0.000000 15 H 3.769190 3.455303 2.874588 2.267791 0.000000 16 H 4.225020 4.378823 2.300243 2.874589 1.745505 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5556984 3.4647190 2.2656988 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 227.1091805606 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) = -231.667507663 A.U. after 10 cycles Convg = 0.7057D-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= 6.33D-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= 6.35D-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 0.013009827 -0.001078036 -0.000367700 2 6 0.001906297 0.000107394 0.000515242 3 6 -0.000951582 0.001236703 -0.000013562 4 6 0.000951583 0.001236698 -0.000013558 5 6 -0.001906298 0.000107395 0.000515237 6 6 -0.013009826 -0.001078030 -0.000367706 7 1 0.001821142 -0.000446603 -0.000137712 8 1 0.000178989 -0.000144848 0.000033229 9 1 -0.000178990 -0.000144848 0.000033229 10 1 -0.001069151 0.000112980 -0.000000685 11 1 -0.001821142 -0.000446602 -0.000137712 12 1 0.001069151 0.000112979 -0.000000684 13 1 -0.000064771 0.000079640 -0.000043166 14 1 -0.000031177 0.000132770 0.000014355 15 1 0.000031177 0.000132768 0.000014356 16 1 0.000064772 0.000079640 -0.000043164 ------------------------------------------------------------------- Cartesian Forces: Max 0.013009827 RMS 0.002751327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 4.64630 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450336 1.188776 -0.191452 2 6 0 1.381630 0.029071 0.423089 3 6 0 0.799363 -1.214098 -0.201699 4 6 0 -0.799364 -1.214097 -0.201699 5 6 0 -1.381630 0.029072 0.423089 6 6 0 -1.450336 1.188776 -0.191452 7 1 0 1.779306 2.080050 0.308227 8 1 0 1.649842 -0.035976 1.462649 9 1 0 -1.649842 -0.035974 1.462649 10 1 0 -1.169835 1.301491 -1.221299 11 1 0 -1.779305 2.080051 0.308226 12 1 0 1.169835 1.301491 -1.221299 13 1 0 1.148688 -2.094243 0.322746 14 1 0 1.133194 -1.295972 -1.228788 15 1 0 -1.133195 -1.295973 -1.228788 16 1 0 -1.148688 -2.094243 0.322747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314266 0.000000 3 C 2.489512 1.508265 0.000000 4 C 3.291664 2.586999 1.598727 0.000000 5 C 3.121315 2.763261 2.586999 1.508265 0.000000 6 C 2.900672 3.121315 3.291664 2.489512 1.314266 7 H 1.073438 2.092332 3.474438 4.214376 3.769778 8 H 2.067817 1.075572 2.209376 3.186947 3.205424 9 H 3.721178 3.205424 3.186948 2.209376 1.075572 10 H 2.817550 3.291358 3.353433 2.739529 2.089957 11 H 3.387422 3.769778 4.214376 3.474438 2.092332 12 H 1.073299 2.089957 2.739529 3.353433 3.291358 13 H 3.336706 2.138410 1.082463 2.201046 3.304701 14 H 2.711203 2.132172 1.083079 2.190068 3.287671 15 H 3.731578 3.287672 2.190068 1.083079 2.132172 16 H 4.218713 3.304700 2.201046 1.082463 2.138410 6 7 8 9 10 6 C 0.000000 7 H 3.387423 0.000000 8 H 3.721179 2.413921 0.000000 9 H 2.067817 4.191576 3.299685 0.000000 10 H 1.073299 3.412189 4.116184 3.036906 0.000000 11 H 1.073438 3.558611 4.191576 2.413921 1.821279 12 H 2.817549 1.821279 3.036906 4.116184 2.339670 13 H 4.218713 4.221684 2.405619 3.656176 4.392111 14 H 3.731577 3.765289 3.016347 4.071452 3.471428 15 H 2.711203 4.716207 4.071452 3.016347 2.597733 16 H 3.336706 5.098832 3.656175 2.405619 3.730353 11 12 13 14 15 11 H 0.000000 12 H 3.412188 0.000000 13 H 5.098832 3.730353 0.000000 14 H 4.716206 2.597733 1.744917 0.000000 15 H 3.765290 3.471430 2.872539 2.266389 0.000000 16 H 4.221684 4.392111 2.297376 2.872540 1.744917 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5697254 3.4050844 2.2442546 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 226.6357926055 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) = -231.669208233 A.U. after 10 cycles Convg = 0.5965D-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= 6.18D-05 1.00D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-07 8.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-09 6.81D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-12 3.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-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 0.011428216 -0.001122653 -0.000316076 2 6 0.001980726 0.000134330 0.000489061 3 6 -0.000596469 0.001221080 -0.000036468 4 6 0.000596470 0.001221075 -0.000036462 5 6 -0.001980727 0.000134332 0.000489057 6 6 -0.011428215 -0.001122647 -0.000316082 7 1 0.001521304 -0.000386295 -0.000107935 8 1 0.000121162 -0.000105485 0.000050411 9 1 -0.000121163 -0.000105485 0.000050411 10 1 -0.001019352 0.000051929 -0.000024677 11 1 -0.001521304 -0.000386294 -0.000107935 12 1 0.001019352 0.000051928 -0.000024677 13 1 -0.000045977 0.000068202 -0.000056825 14 1 -0.000028518 0.000138891 0.000002510 15 1 0.000028517 0.000138890 0.000002511 16 1 0.000045978 0.000068202 -0.000056824 ------------------------------------------------------------------- Cartesian Forces: Max 0.011428216 RMS 0.002428726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 4.93682 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.477032 1.186098 -0.192429 2 6 0 1.386384 0.029070 0.424464 3 6 0 0.798135 -1.211096 -0.201821 4 6 0 -0.798136 -1.211096 -0.201820 5 6 0 -1.386384 0.029071 0.424464 6 6 0 -1.477031 1.186098 -0.192430 7 1 0 1.821501 2.071888 0.306519 8 1 0 1.652550 -0.038598 1.464422 9 1 0 -1.652550 -0.038596 1.464422 10 1 0 -1.198689 1.302386 -1.222726 11 1 0 -1.821500 2.071889 0.306518 12 1 0 1.198689 1.302386 -1.222725 13 1 0 1.147480 -2.092381 0.320899 14 1 0 1.132445 -1.291784 -1.228869 15 1 0 -1.132446 -1.291785 -1.228868 16 1 0 -1.147480 -2.092381 0.320901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314339 0.000000 3 C 2.491491 1.508736 0.000000 4 C 3.304998 2.588894 1.596271 0.000000 5 C 3.149352 2.772769 2.588894 1.508736 0.000000 6 C 2.954063 3.149353 3.304998 2.491491 1.314339 7 H 1.073421 2.091970 3.476157 4.230708 3.804936 8 H 2.067810 1.075609 2.209331 3.187001 3.212664 9 H 3.746907 3.212664 3.187001 2.209331 1.075609 10 H 2.869585 3.319213 3.368553 2.742314 2.090406 11 H 3.451650 3.804936 4.230708 3.476158 2.091970 12 H 1.073549 2.090406 2.742314 3.368553 3.319212 13 H 3.334747 2.137372 1.082563 2.198936 3.306320 14 H 2.707923 2.131350 1.083098 2.188260 3.289783 15 H 3.744794 3.289783 2.188260 1.083098 2.131350 16 H 4.230838 3.306320 2.198936 1.082563 2.137372 6 7 8 9 10 6 C 0.000000 7 H 3.451650 0.000000 8 H 3.746907 2.413179 0.000000 9 H 2.067810 4.226572 3.305100 0.000000 10 H 1.073549 3.471638 4.141082 3.037266 0.000000 11 H 1.073421 3.643001 4.226573 2.413179 1.821707 12 H 2.869584 1.821707 3.037266 4.141082 2.397378 13 H 4.230838 4.218489 2.404323 3.655932 4.405875 14 H 3.744793 3.761184 3.015759 4.071915 3.487685 15 H 2.707923 4.732601 4.071915 3.015758 2.595024 16 H 3.334747 5.114312 3.655931 2.404322 3.729591 11 12 13 14 15 11 H 0.000000 12 H 3.471637 0.000000 13 H 5.114313 3.729591 0.000000 14 H 4.732600 2.595024 1.744409 0.000000 15 H 3.761184 3.487686 2.870679 2.264892 0.000000 16 H 4.218489 4.405875 2.294960 2.870679 1.744409 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5853386 3.3453638 2.2228491 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 226.1600757339 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= 12346391 trying DSYEV. SCF Done: E(RHF) = -231.670702921 A.U. after 10 cycles Convg = 0.5448D-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= 8.00D-03 1.83D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-05 9.65D-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 6.62D-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 2.01D-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 0.010025044 -0.001148913 -0.000271956 2 6 0.001875925 0.000164336 0.000468069 3 6 -0.000390618 0.001184489 -0.000065061 4 6 0.000390618 0.001184484 -0.000065055 5 6 -0.001875925 0.000164338 0.000468066 6 6 -0.010025043 -0.001148908 -0.000271963 7 1 0.001272853 -0.000332592 -0.000082481 8 1 0.000061795 -0.000071080 0.000062136 9 1 -0.000061795 -0.000071080 0.000062136 10 1 -0.000962991 0.000002080 -0.000039823 11 1 -0.001272853 -0.000332592 -0.000082481 12 1 0.000962991 0.000002080 -0.000039822 13 1 -0.000034983 0.000060264 -0.000065612 14 1 -0.000026635 0.000141417 -0.000005272 15 1 0.000026635 0.000141415 -0.000005271 16 1 0.000034983 0.000060264 -0.000065610 ------------------------------------------------------------------- Cartesian Forces: Max 0.010025044 RMS 0.002140187 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 5.22735 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503686 1.183053 -0.193408 2 6 0 1.391313 0.029159 0.425985 3 6 0 0.797200 -1.207817 -0.202046 4 6 0 -0.797200 -1.207817 -0.202046 5 6 0 -1.391313 0.029160 0.425985 6 6 0 -1.503686 1.183053 -0.193408 7 1 0 1.861688 2.063726 0.305036 8 1 0 1.653591 -0.040562 1.466836 9 1 0 -1.653591 -0.040560 1.466836 10 1 0 -1.229660 1.301993 -1.224798 11 1 0 -1.861687 2.063727 0.305035 12 1 0 1.229661 1.301993 -1.224798 13 1 0 1.146419 -2.090509 0.318579 14 1 0 1.131660 -1.286989 -1.229182 15 1 0 -1.131661 -1.286990 -1.229182 16 1 0 -1.146420 -2.090508 0.318581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314438 0.000000 3 C 2.493082 1.509141 0.000000 4 C 3.318194 2.591163 1.594400 0.000000 5 C 3.177442 2.782627 2.591163 1.509141 0.000000 6 C 3.007372 3.177442 3.318194 2.493082 1.314438 7 H 1.073404 2.091732 3.477537 4.246153 3.838764 8 H 2.067877 1.075649 2.209312 3.186539 3.218644 9 H 3.771212 3.218644 3.186539 2.209312 1.075649 10 H 2.923884 3.348835 3.384277 2.744484 2.090771 11 H 3.514224 3.838764 4.246153 3.477537 2.091732 12 H 1.073779 2.090771 2.744484 3.384277 3.348835 13 H 3.332563 2.136470 1.082659 2.197237 3.308265 14 H 2.704134 2.130551 1.083116 2.186728 3.291994 15 H 3.757525 3.291995 2.186728 1.083116 2.130551 16 H 4.242805 3.308265 2.197237 1.082659 2.136469 6 7 8 9 10 6 C 0.000000 7 H 3.514224 0.000000 8 H 3.771212 2.412698 0.000000 9 H 2.067877 4.258519 3.307181 0.000000 10 H 1.073779 3.532289 4.166591 3.037608 0.000000 11 H 1.073404 3.723375 4.258520 2.412698 1.822110 12 H 2.923883 1.822110 3.037608 4.166591 2.459321 13 H 4.242805 4.215384 2.403747 3.655248 4.420049 14 H 3.757524 3.756868 3.015710 4.071821 3.504095 15 H 2.704134 4.747764 4.071821 3.015710 2.590841 16 H 3.332563 5.128992 3.655247 2.403747 3.728004 11 12 13 14 15 11 H 0.000000 12 H 3.532288 0.000000 13 H 5.128992 3.728004 0.000000 14 H 4.747763 2.590840 1.743969 0.000000 15 H 3.756869 3.504097 2.868947 2.263322 0.000000 16 H 4.215384 4.420050 2.292839 2.868948 1.743969 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6024740 3.2863673 2.2017994 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 225.6921235388 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) = -231.672016829 A.U. after 10 cycles Convg = 0.4323D-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 9.43D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.41D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.36D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-12 2.88D-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 0.008791611 -0.001159854 -0.000232029 2 6 0.001657900 0.000202289 0.000449036 3 6 -0.000264422 0.001125756 -0.000097477 4 6 0.000264422 0.001125751 -0.000097470 5 6 -0.001657901 0.000202291 0.000449033 6 6 -0.008791610 -0.001159851 -0.000232036 7 1 0.001066605 -0.000285586 -0.000060062 8 1 0.000001229 -0.000039462 0.000068993 9 1 -0.000001229 -0.000039462 0.000068992 10 1 -0.000906937 -0.000038334 -0.000047308 11 1 -0.001066605 -0.000285586 -0.000060063 12 1 0.000906937 -0.000038334 -0.000047307 13 1 -0.000027083 0.000054333 -0.000070634 14 1 -0.000024032 0.000140858 -0.000010519 15 1 0.000024031 0.000140857 -0.000010518 16 1 0.000027083 0.000054333 -0.000070632 ------------------------------------------------------------------- Cartesian Forces: Max 0.008791611 RMS 0.001883193 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 5.51789 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530284 1.179637 -0.194380 2 6 0 1.396092 0.029380 0.427665 3 6 0 0.796464 -1.204308 -0.202409 4 6 0 -0.796465 -1.204307 -0.202409 5 6 0 -1.396092 0.029380 0.427665 6 6 0 -1.530283 1.179638 -0.194381 7 1 0 1.899943 2.055590 0.303837 8 1 0 1.652458 -0.041739 1.469938 9 1 0 -1.652458 -0.041738 1.469938 10 1 0 -1.262814 1.300280 -1.227510 11 1 0 -1.899942 2.055591 0.303836 12 1 0 1.262815 1.300280 -1.227510 13 1 0 1.145493 -2.088598 0.315821 14 1 0 1.130880 -1.281613 -1.229719 15 1 0 -1.130881 -1.281614 -1.229718 16 1 0 -1.145493 -2.088598 0.315822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314549 0.000000 3 C 2.494343 1.509480 0.000000 4 C 3.331218 2.593507 1.592929 0.000000 5 C 3.205262 2.792184 2.593507 1.509480 0.000000 6 C 3.060567 3.205262 3.331218 2.494343 1.314549 7 H 1.073388 2.091585 3.478632 4.260731 3.871008 8 H 2.068004 1.075693 2.209307 3.185205 3.222584 9 H 3.793621 3.222584 3.185206 2.209307 1.075693 10 H 2.980487 3.380026 3.400650 2.746138 2.091065 11 H 3.575187 3.871009 4.260731 3.478632 2.091585 12 H 1.073988 2.091065 2.746138 3.400650 3.380026 13 H 3.330125 2.135683 1.082753 2.195844 3.310286 14 H 2.699852 2.129780 1.083132 2.185406 3.294118 15 H 3.769812 3.294119 2.185406 1.083132 2.129780 16 H 4.254579 3.310286 2.195844 1.082753 2.135683 6 7 8 9 10 6 C 0.000000 7 H 3.575188 0.000000 8 H 3.793621 2.412432 0.000000 9 H 2.068004 4.286972 3.304916 0.000000 10 H 1.073988 3.594239 4.192381 3.037937 0.000000 11 H 1.073388 3.799886 4.286973 2.412432 1.822484 12 H 2.980487 1.822484 3.037937 4.192380 2.525628 13 H 4.254580 4.212320 2.403879 3.653786 4.434671 14 H 3.769810 3.752356 3.016203 4.070923 3.520788 15 H 2.699853 4.761788 4.070923 3.016203 2.585264 16 H 3.330125 5.142871 3.653785 2.403879 3.725605 11 12 13 14 15 11 H 0.000000 12 H 3.594238 0.000000 13 H 5.142871 3.725605 0.000000 14 H 4.761786 2.585263 1.743597 0.000000 15 H 3.752357 3.520790 2.867367 2.261762 0.000000 16 H 4.212320 4.434672 2.290986 2.867367 1.743597 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6210080 3.2287093 2.1813449 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 225.2390728382 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) = -231.673173025 A.U. after 9 cycles Convg = 0.8959D-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= 9.99D-10 6.05D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.07D-12 2.79D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.66D-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 0.007715586 -0.001160301 -0.000194368 2 6 0.001378729 0.000248173 0.000429506 3 6 -0.000184229 0.001050284 -0.000131437 4 6 0.000184229 0.001050279 -0.000131429 5 6 -0.001378730 0.000248175 0.000429504 6 6 -0.007715585 -0.001160299 -0.000194376 7 1 0.000894777 -0.000244313 -0.000039905 8 1 -0.000058991 -0.000009554 0.000070436 9 1 0.000058991 -0.000009554 0.000070435 10 1 -0.000855045 -0.000071626 -0.000047396 11 1 -0.000894777 -0.000244313 -0.000039906 12 1 0.000855045 -0.000071626 -0.000047396 13 1 -0.000020621 0.000049604 -0.000072779 14 1 -0.000020596 0.000137733 -0.000014056 15 1 0.000020595 0.000137731 -0.000014055 16 1 0.000020622 0.000049604 -0.000072777 ------------------------------------------------------------------- Cartesian Forces: Max 0.007715586 RMS 0.001656456 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 5.80841 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.556795 1.175848 -0.195331 2 6 0 1.400424 0.029779 0.429506 3 6 0 0.795868 -1.200622 -0.202941 4 6 0 -0.795869 -1.200622 -0.202941 5 6 0 -1.400424 0.029780 0.429506 6 6 0 -1.556795 1.175848 -0.195331 7 1 0 1.936270 2.047512 0.302996 8 1 0 1.648641 -0.041971 1.473757 9 1 0 -1.648641 -0.041970 1.473757 10 1 0 -1.298256 1.297199 -1.230846 11 1 0 -1.936269 2.047513 0.302995 12 1 0 1.298257 1.297199 -1.230845 13 1 0 1.144710 -2.086632 0.312667 14 1 0 1.130155 -1.275703 -1.230472 15 1 0 -1.130156 -1.275704 -1.230471 16 1 0 -1.144710 -2.086631 0.312668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314666 0.000000 3 C 2.495331 1.509757 0.000000 4 C 3.344054 2.595685 1.591737 0.000000 5 C 3.232498 2.800849 2.595685 1.509757 0.000000 6 C 3.113590 3.232498 3.344053 2.495331 1.314666 7 H 1.073373 2.091502 3.479492 4.274451 3.901381 8 H 2.068181 1.075742 2.209301 3.182675 3.223726 9 H 3.813628 3.223726 3.182675 2.209301 1.075742 10 H 3.039463 3.412623 3.417756 2.747379 2.091305 11 H 3.634505 3.901381 4.274451 3.479492 2.091502 12 H 1.074178 2.091305 2.747379 3.417757 3.412623 13 H 3.327409 2.135003 1.082846 2.194700 3.312183 14 H 2.695114 2.129051 1.083145 2.184268 3.296005 15 H 3.781710 3.296005 2.184268 1.083145 2.129051 16 H 4.266141 3.312183 2.194700 1.082846 2.135003 6 7 8 9 10 6 C 0.000000 7 H 3.634505 0.000000 8 H 3.813628 2.412334 0.000000 9 H 2.068181 4.311404 3.297282 0.000000 10 H 1.074178 3.657567 4.218111 3.038259 0.000000 11 H 1.073373 3.872538 4.311404 2.412334 1.822827 12 H 3.039463 1.822827 3.038259 4.218110 2.596513 13 H 4.266142 4.209252 2.404728 3.651244 4.449811 14 H 3.781708 3.747680 3.017247 4.068988 3.537938 15 H 2.695115 4.774752 4.068988 3.017247 2.578388 16 H 3.327409 5.155935 3.651242 2.404727 3.722407 11 12 13 14 15 11 H 0.000000 12 H 3.657566 0.000000 13 H 5.155936 3.722407 0.000000 14 H 4.774750 2.578387 1.743300 0.000000 15 H 3.747680 3.537940 2.865989 2.260311 0.000000 16 H 4.209252 4.449812 2.289420 2.865990 1.743300 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6408001 3.1728882 2.1616822 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 224.8065637552 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) = -231.674193156 A.U. after 9 cycles Convg = 0.8914D-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 9.35D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-07 7.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.53D-10 5.70D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-12 2.70D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.15D-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 0.006783734 -0.001154949 -0.000158190 2 6 0.001077410 0.000299855 0.000408271 3 6 -0.000132489 0.000965592 -0.000164639 4 6 0.000132489 0.000965588 -0.000164630 5 6 -0.001077410 0.000299857 0.000408269 6 6 -0.006783733 -0.001154948 -0.000158198 7 1 0.000751545 -0.000207975 -0.000021967 8 1 -0.000116705 0.000018998 0.000065232 9 1 0.000116705 0.000018998 0.000065232 10 1 -0.000808883 -0.000099823 -0.000039625 11 1 -0.000751545 -0.000207974 -0.000021968 12 1 0.000808883 -0.000099823 -0.000039624 13 1 -0.000015102 0.000045650 -0.000072746 14 1 -0.000016610 0.000132653 -0.000016338 15 1 0.000016609 0.000132651 -0.000016337 16 1 0.000015103 0.000045650 -0.000072744 ------------------------------------------------------------------- Cartesian Forces: Max 0.006783734 RMS 0.001459035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 6.09892 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.583170 1.171685 -0.196235 2 6 0 1.404056 0.030407 0.431498 3 6 0 0.795370 -1.196819 -0.203671 4 6 0 -0.795371 -1.196818 -0.203671 5 6 0 -1.404056 0.030407 0.431498 6 6 0 -1.583170 1.171685 -0.196236 7 1 0 1.970620 2.039535 0.302581 8 1 0 1.641697 -0.041096 1.478281 9 1 0 -1.641697 -0.041095 1.478281 10 1 0 -1.336064 1.292691 -1.234754 11 1 0 -1.970619 2.039536 0.302580 12 1 0 1.336064 1.292691 -1.234753 13 1 0 1.144086 -2.084595 0.309169 14 1 0 1.129534 -1.269324 -1.231437 15 1 0 -1.129536 -1.269325 -1.231436 16 1 0 -1.144087 -2.084594 0.309171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314780 0.000000 3 C 2.496095 1.509974 0.000000 4 C 3.356683 2.597499 1.590741 0.000000 5 C 3.258847 2.808112 2.597499 1.509974 0.000000 6 C 3.166340 3.258847 3.356683 2.496095 1.314780 7 H 1.073359 2.091461 3.480156 4.287304 3.929586 8 H 2.068397 1.075797 2.209282 3.178671 3.221409 9 H 3.830745 3.221409 3.178672 2.209282 1.075797 10 H 3.100821 3.446449 3.435666 2.748297 2.091502 11 H 3.692073 3.929586 4.287304 3.480156 2.091461 12 H 1.074348 2.091501 2.748297 3.435666 3.446449 13 H 3.324393 2.134427 1.082938 2.193774 3.313794 14 H 2.689972 2.128383 1.083155 2.183305 3.297534 15 H 3.793276 3.297535 2.183305 1.083155 2.128383 16 H 4.277467 3.313793 2.193774 1.082938 2.134427 6 7 8 9 10 6 C 0.000000 7 H 3.692073 0.000000 8 H 3.830745 2.412361 0.000000 9 H 2.068397 4.331295 3.283393 0.000000 10 H 1.074348 3.722275 4.243419 3.038578 0.000000 11 H 1.073359 3.941239 4.331296 2.412361 1.823139 12 H 3.100821 1.823139 3.038578 4.243418 2.672128 13 H 4.277467 4.206144 2.406309 3.647369 4.465524 14 H 3.793274 3.742884 3.018844 4.065813 3.555714 15 H 2.689973 4.786724 4.065813 3.018844 2.570329 16 H 3.324393 5.168160 3.647368 2.406309 3.718416 11 12 13 14 15 11 H 0.000000 12 H 3.722274 0.000000 13 H 5.168161 3.718415 0.000000 14 H 4.786722 2.570328 1.743085 0.000000 15 H 3.742884 3.555716 2.864871 2.259070 0.000000 16 H 4.206144 4.465524 2.288173 2.864872 1.743085 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6617221 3.1193173 2.1429755 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 224.3993744401 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= 12346391 trying DSYEV. SCF Done: E(RHF) = -231.675097607 A.U. after 10 cycles Convg = 0.5154D-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= 7.47D-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 7.62D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-10 5.33D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-12 2.62D-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 0.005983133 -0.001147018 -0.000123354 2 6 0.000782473 0.000354396 0.000384961 3 6 -0.000099322 0.000878605 -0.000194851 4 6 0.000099321 0.000878599 -0.000194841 5 6 -0.000782474 0.000354398 0.000384959 6 6 -0.005983132 -0.001147017 -0.000123362 7 1 0.000632745 -0.000176261 -0.000006728 8 1 -0.000169452 0.000046033 0.000052086 9 1 0.000169452 0.000046033 0.000052085 10 1 -0.000768319 -0.000124275 -0.000023390 11 1 -0.000632745 -0.000176260 -0.000006729 12 1 0.000768319 -0.000124275 -0.000023390 13 1 -0.000010413 0.000042281 -0.000071090 14 1 -0.000012394 0.000126241 -0.000017635 15 1 0.000012393 0.000126239 -0.000017634 16 1 0.000010414 0.000042281 -0.000071088 ------------------------------------------------------------------- Cartesian Forces: Max 0.005983133 RMS 0.001289852 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 6.38942 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.609337 1.167154 -0.197061 2 6 0 1.406792 0.031304 0.433613 3 6 0 0.794937 -1.192950 -0.204615 4 6 0 -0.794937 -1.192950 -0.204614 5 6 0 -1.406792 0.031305 0.433612 6 6 0 -1.609336 1.167155 -0.197061 7 1 0 2.002948 2.031702 0.302640 8 1 0 1.631343 -0.038975 1.483428 9 1 0 -1.631343 -0.038974 1.483428 10 1 0 -1.376213 1.286711 -1.239132 11 1 0 -2.002947 2.031703 0.302639 12 1 0 1.376214 1.286711 -1.239131 13 1 0 1.143634 -2.082476 0.305396 14 1 0 1.129061 -1.262564 -1.232599 15 1 0 -1.129062 -1.262565 -1.232598 16 1 0 -1.143634 -2.082475 0.305398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314887 0.000000 3 C 2.496677 1.510132 0.000000 4 C 3.369077 2.598796 1.589874 0.000000 5 C 3.284042 2.813583 2.598796 1.510132 0.000000 6 C 3.218673 3.284042 3.369077 2.496677 1.314887 7 H 1.073347 2.091446 3.480657 4.299284 3.955384 8 H 2.068641 1.075860 2.209236 3.173009 3.215170 9 H 3.844580 3.215170 3.173009 2.209236 1.075860 10 H 3.164445 3.481269 3.454394 2.748968 2.091663 11 H 3.747764 3.955384 4.299284 3.480657 2.091446 12 H 1.074500 2.091663 2.748968 3.454394 3.481269 13 H 3.321060 2.133953 1.083032 2.193040 3.314993 14 H 2.684499 2.127790 1.083160 2.182514 3.298622 15 H 3.804564 3.298623 2.182514 1.083160 2.127790 16 H 4.288520 3.314992 2.193040 1.083032 2.133953 6 7 8 9 10 6 C 0.000000 7 H 3.747765 0.000000 8 H 3.844580 2.412479 0.000000 9 H 2.068641 4.346266 3.262687 0.000000 10 H 1.074500 3.788245 4.267924 3.038892 0.000000 11 H 1.073347 4.005895 4.346267 2.412479 1.823421 12 H 3.164445 1.823421 3.038892 4.267923 2.752427 13 H 4.288520 4.202961 2.408633 3.641999 4.481809 14 H 3.804562 3.738024 3.020970 4.061257 3.574248 15 H 2.684500 4.797774 4.061257 3.020970 2.561237 16 H 3.321060 5.179521 3.641998 2.408633 3.713634 11 12 13 14 15 11 H 0.000000 12 H 3.788244 0.000000 13 H 5.179521 3.713634 0.000000 14 H 4.797773 2.561236 1.742956 0.000000 15 H 3.738024 3.574250 2.864058 2.258123 0.000000 16 H 4.202961 4.481810 2.287268 2.864059 1.742956 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6836777 3.0683142 2.1253459 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 224.0213641739 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= 12346391 trying DSYEV. SCF Done: E(RHF) = -231.675905255 A.U. after 10 cycles Convg = 0.4961D-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= 7.35D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-05 9.32D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 7.54D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.71D-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= 8.27D-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 0.005301106 -0.001137843 -0.000089893 2 6 0.000514378 0.000408526 0.000359261 3 6 -0.000078477 0.000794683 -0.000220056 4 6 0.000078476 0.000794678 -0.000220045 5 6 -0.000514378 0.000408529 0.000359260 6 6 -0.005301105 -0.001137843 -0.000089903 7 1 0.000535027 -0.000149185 0.000005271 8 1 -0.000214893 0.000071037 0.000030514 9 1 0.000214893 0.000071038 0.000030514 10 1 -0.000732276 -0.000145594 0.000001210 11 1 -0.000535026 -0.000149185 0.000005270 12 1 0.000732277 -0.000145593 0.000001211 13 1 -0.000006571 0.000039403 -0.000068197 14 1 -0.000008261 0.000118974 -0.000018113 15 1 0.000008260 0.000118972 -0.000018112 16 1 0.000006572 0.000039403 -0.000068194 ------------------------------------------------------------------- Cartesian Forces: Max 0.005301106 RMS 0.001147280 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 6.67990 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.635215 1.162271 -0.197770 2 6 0 1.408519 0.032504 0.435803 3 6 0 0.794543 -1.189064 -0.205775 4 6 0 -0.794544 -1.189064 -0.205774 5 6 0 -1.408519 0.032504 0.435803 6 6 0 -1.635214 1.162272 -0.197771 7 1 0 2.033259 2.024048 0.303184 8 1 0 1.617526 -0.035521 1.489042 9 1 0 -1.617526 -0.035519 1.489042 10 1 0 -1.418550 1.279252 -1.243815 11 1 0 -2.033258 2.024049 0.303182 12 1 0 1.418551 1.279252 -1.243814 13 1 0 1.143353 -2.080261 0.301433 14 1 0 1.128766 -1.255533 -1.233936 15 1 0 -1.128768 -1.255534 -1.233935 16 1 0 -1.143354 -2.080261 0.301435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314983 0.000000 3 C 2.497112 1.510237 0.000000 4 C 3.381208 2.599487 1.589086 0.000000 5 C 3.307885 2.817038 2.599487 1.510237 0.000000 6 C 3.270430 3.307885 3.381207 2.497112 1.314983 7 H 1.073338 2.091444 3.481026 4.310405 3.978652 8 H 2.068902 1.075929 2.209155 3.165618 3.204822 9 H 3.854914 3.204822 3.165619 2.209155 1.075929 10 H 3.230074 3.516791 3.473887 2.749454 2.091793 11 H 3.801488 3.978652 4.310405 3.481027 2.091444 12 H 1.074633 2.091793 2.749454 3.473888 3.516791 13 H 3.317401 2.133575 1.083126 2.192473 3.315703 14 H 2.678789 2.127282 1.083161 2.181893 3.299225 15 H 3.815629 3.299226 2.181893 1.083161 2.127282 16 H 4.299263 3.315702 2.192473 1.083126 2.133575 6 7 8 9 10 6 C 0.000000 7 H 3.801488 0.000000 8 H 3.854914 2.412658 0.000000 9 H 2.068902 4.356181 3.235051 0.000000 10 H 1.074633 3.855245 4.291258 3.039198 0.000000 11 H 1.073338 4.066517 4.356181 2.412658 1.823675 12 H 3.230073 1.823675 3.039198 4.291257 2.837101 13 H 4.299263 4.199678 2.411684 3.635084 4.498608 14 H 3.815627 3.733162 3.023562 4.055263 3.593613 15 H 2.678789 4.807994 4.055264 3.023561 2.551316 16 H 3.317401 5.190012 3.635082 2.411683 3.708080 11 12 13 14 15 11 H 0.000000 12 H 3.855244 0.000000 13 H 5.190013 3.708080 0.000000 14 H 4.807993 2.551315 1.742913 0.000000 15 H 3.733163 3.593615 2.863575 2.257534 0.000000 16 H 4.199678 4.498608 2.286707 2.863576 1.742913 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7066150 3.0200631 2.1088485 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 223.6749869873 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) = -231.676632934 A.U. after 10 cycles Convg = 0.3883D-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= 2.04D+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= 7.23D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-05 9.14D-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= 8.36D-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= 7.90D-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 0.004724564 -0.001127301 -0.000057780 2 6 0.000286464 0.000459117 0.000330586 3 6 -0.000065793 0.000717376 -0.000238668 4 6 0.000065792 0.000717370 -0.000238656 5 6 -0.000286464 0.000459120 0.000330585 6 6 -0.004724562 -0.001127302 -0.000057790 7 1 0.000455597 -0.000126815 0.000013757 8 1 -0.000250875 0.000093237 0.000001424 9 1 0.000250875 0.000093238 0.000001424 10 1 -0.000699010 -0.000163733 0.000032877 11 1 -0.000455597 -0.000126814 0.000013756 12 1 0.000699010 -0.000163732 0.000032877 13 1 -0.000003581 0.000036966 -0.000064291 14 1 -0.000004428 0.000111155 -0.000017907 15 1 0.000004426 0.000111152 -0.000017906 16 1 0.000003582 0.000036966 -0.000064288 ------------------------------------------------------------------- Cartesian Forces: Max 0.004724564 RMS 0.001028832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 6.97038 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.660743 1.157060 -0.198325 2 6 0 1.409224 0.034020 0.438007 3 6 0 0.794169 -1.185196 -0.207135 4 6 0 -0.794170 -1.185196 -0.207134 5 6 0 -1.409224 0.034021 0.438006 6 6 0 -1.660742 1.157060 -0.198326 7 1 0 2.061656 2.016588 0.304189 8 1 0 1.600450 -0.030717 1.494898 9 1 0 -1.600450 -0.030716 1.494897 10 1 0 -1.462791 1.270362 -1.248589 11 1 0 -2.061655 2.016589 0.304188 12 1 0 1.462792 1.270362 -1.248588 13 1 0 1.143232 -2.077938 0.297381 14 1 0 1.128665 -1.248357 -1.235413 15 1 0 -1.128666 -1.248359 -1.235412 16 1 0 -1.143232 -2.077938 0.297384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315066 0.000000 3 C 2.497437 1.510294 0.000000 4 C 3.393057 2.599545 1.588339 0.000000 5 C 3.330289 2.818447 2.599545 1.510294 0.000000 6 C 3.321485 3.330289 3.393056 2.497437 1.315066 7 H 1.073332 2.091447 3.481293 4.320719 3.999436 8 H 2.069167 1.076000 2.209032 3.156570 3.190508 9 H 3.861760 3.190508 3.156570 2.209032 1.076000 10 H 3.297326 3.552692 3.494033 2.749809 2.091893 11 H 3.853252 3.999436 4.320719 3.481293 2.091447 12 H 1.074745 2.091893 2.749809 3.494034 3.552692 13 H 3.313420 2.133283 1.083222 2.192042 3.315897 14 H 2.672955 2.126861 1.083159 2.181431 3.299349 15 H 3.826538 3.299350 2.181431 1.083159 2.126861 16 H 4.309664 3.315896 2.192042 1.083222 2.133283 6 7 8 9 10 6 C 0.000000 7 H 3.853253 0.000000 8 H 3.861760 2.412873 0.000000 9 H 2.069167 4.361222 3.200900 0.000000 10 H 1.074745 3.922972 4.313117 3.039486 0.000000 11 H 1.073332 4.123311 4.361223 2.412873 1.823900 12 H 3.297325 1.823900 3.039486 4.313116 2.925584 13 H 4.309665 4.196272 2.415410 3.626700 4.515805 14 H 3.826536 3.728367 3.026520 4.047878 3.613830 15 H 2.672956 4.817511 4.047878 3.026520 2.540820 16 H 3.313421 5.199663 3.626698 2.415410 3.701792 11 12 13 14 15 11 H 0.000000 12 H 3.922971 0.000000 13 H 5.199664 3.701791 0.000000 14 H 4.817509 2.540819 1.742950 0.000000 15 H 3.728367 3.613833 2.863421 2.257331 0.000000 16 H 4.196272 4.515806 2.286464 2.863422 1.742950 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7305363 2.9745755 2.0934518 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 223.3607417122 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) = -231.677294833 A.U. after 10 cycles Convg = 0.2851D-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= 7.11D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-05 8.86D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-07 7.17D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.04D-10 4.61D-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 54.01 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 0.004239485 -0.001114409 -0.000026784 2 6 0.000105922 0.000503425 0.000298070 3 6 -0.000058284 0.000648548 -0.000249747 4 6 0.000058283 0.000648541 -0.000249734 5 6 -0.000105922 0.000503428 0.000298069 6 6 -0.004239484 -0.001114410 -0.000026795 7 1 0.000391873 -0.000109027 0.000018947 8 1 -0.000275788 0.000111827 -0.000032647 9 1 0.000275788 0.000111828 -0.000032647 10 1 -0.000666540 -0.000178268 0.000068864 11 1 -0.000391873 -0.000109027 0.000018946 12 1 0.000666540 -0.000178267 0.000068865 13 1 -0.000001425 0.000034952 -0.000059541 14 1 -0.000001068 0.000102955 -0.000017165 15 1 0.000001067 0.000102952 -0.000017164 16 1 0.000001426 0.000034952 -0.000059538 ------------------------------------------------------------------- Cartesian Forces: Max 0.004239485 RMS 0.000931120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 7.26087 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.685893 1.151549 -0.198689 2 6 0 1.408986 0.035852 0.440152 3 6 0 0.793802 -1.181368 -0.208665 4 6 0 -0.793802 -1.181369 -0.208664 5 6 0 -1.408986 0.035852 0.440151 6 6 0 -1.685893 1.151549 -0.198690 7 1 0 2.088355 2.009305 0.305606 8 1 0 1.580554 -0.024623 1.500732 9 1 0 -1.580555 -0.024621 1.500732 10 1 0 -1.508569 1.260147 -1.253218 11 1 0 -2.088353 2.009306 0.305605 12 1 0 1.508569 1.260147 -1.253217 13 1 0 1.143244 -2.075491 0.293347 14 1 0 1.128755 -1.241164 -1.236990 15 1 0 -1.128757 -1.241166 -1.236989 16 1 0 -1.143244 -2.075491 0.293349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315133 0.000000 3 C 2.497685 1.510311 0.000000 4 C 3.404628 2.599012 1.587604 0.000000 5 C 3.351295 2.817973 2.599012 1.510311 0.000000 6 C 3.371786 3.351295 3.404627 2.497685 1.315133 7 H 1.073329 2.091450 3.481485 4.330323 4.017961 8 H 2.069422 1.076069 2.208864 3.146056 3.172672 9 H 3.865371 3.172671 3.146056 2.208864 1.076069 10 H 3.365771 3.588666 3.514683 2.750087 2.091964 11 H 3.903204 4.017961 4.330323 3.481486 2.091450 12 H 1.074833 2.091964 2.750087 3.514684 3.588666 13 H 3.309132 2.133059 1.083319 2.191715 3.315600 14 H 2.667124 2.126524 1.083154 2.181114 3.299047 15 H 3.837370 3.299048 2.181114 1.083154 2.126524 16 H 4.319711 3.315599 2.191715 1.083319 2.133059 6 7 8 9 10 6 C 0.000000 7 H 3.903204 0.000000 8 H 3.865371 2.413100 0.000000 9 H 2.069422 4.361889 3.161109 0.000000 10 H 1.074833 3.991119 4.333308 3.039745 0.000000 11 H 1.073329 4.176708 4.361890 2.413100 1.824094 12 H 3.365770 1.824094 3.039745 4.333307 3.017138 13 H 4.319711 4.192726 2.419728 3.617033 4.533260 14 H 3.837368 3.723706 3.029723 4.039240 3.634873 15 H 2.667124 4.826486 4.039241 3.029723 2.530037 16 H 3.309132 5.208544 3.617031 2.419728 3.694835 11 12 13 14 15 11 H 0.000000 12 H 3.991118 0.000000 13 H 5.208545 3.694835 0.000000 14 H 4.826484 2.530036 1.743055 0.000000 15 H 3.723707 3.634875 2.863566 2.257512 0.000000 16 H 4.192726 4.533261 2.286487 2.863567 1.743055 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7555008 2.9316783 2.0790349 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 223.0769424291 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) = -231.677902116 A.U. after 10 cycles Convg = 0.2537D-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= 6.99D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-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 4.40D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.34D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-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 0.003831008 -0.001098157 0.000003307 2 6 -0.000025355 0.000539497 0.000261035 3 6 -0.000053778 0.000588769 -0.000253152 4 6 0.000053776 0.000588762 -0.000253138 5 6 0.000025356 0.000539501 0.000261035 6 6 -0.003831007 -0.001098158 0.000003294 7 1 0.000341407 -0.000095376 0.000021500 8 1 -0.000288822 0.000126192 -0.000068167 9 1 0.000288823 0.000126193 -0.000068167 10 1 -0.000633066 -0.000188749 0.000105644 11 1 -0.000341407 -0.000095375 0.000021499 12 1 0.000633065 -0.000188748 0.000105645 13 1 -0.000000034 0.000033332 -0.000054123 14 1 0.000001696 0.000094494 -0.000016048 15 1 -0.000001698 0.000094491 -0.000016046 16 1 0.000000035 0.000033332 -0.000054119 ------------------------------------------------------------------- Cartesian Forces: Max 0.003831008 RMS 0.000850170 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 7.55138 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.710687 1.145768 -0.198835 2 6 0 1.407964 0.037983 0.442167 3 6 0 0.793432 -1.177585 -0.210325 4 6 0 -0.793433 -1.177585 -0.210324 5 6 0 -1.407964 0.037984 0.442167 6 6 0 -1.710686 1.145769 -0.198836 7 1 0 2.113666 2.002155 0.307369 8 1 0 1.558440 -0.017353 1.506288 9 1 0 -1.558440 -0.017351 1.506287 10 1 0 -1.555482 1.248751 -1.257474 11 1 0 -2.113665 2.002156 0.307368 12 1 0 1.555483 1.248752 -1.257473 13 1 0 1.143354 -2.072904 0.289429 14 1 0 1.129022 -1.234072 -1.238623 15 1 0 -1.129023 -1.234073 -1.238622 16 1 0 -1.143354 -2.072904 0.289432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315186 0.000000 3 C 2.497891 1.510298 0.000000 4 C 3.415951 2.597980 1.586865 0.000000 5 C 3.371061 2.815928 2.597980 1.510298 0.000000 6 C 3.421373 3.371061 3.415950 2.497891 1.315186 7 H 1.073328 2.091448 3.481633 4.339352 4.034602 8 H 2.069655 1.076130 2.208650 3.134358 3.151978 9 H 3.866197 3.151978 3.134359 2.208650 1.076130 10 H 3.434994 3.624466 3.535680 2.750337 2.092009 11 H 3.951621 4.034602 4.339352 3.481633 2.091448 12 H 1.074899 2.092009 2.750336 3.535681 3.624466 13 H 3.304560 2.132884 1.083418 2.191459 3.314875 14 H 2.661415 2.126262 1.083147 2.180922 3.298405 15 H 3.848214 3.298406 2.180922 1.083147 2.126262 16 H 4.329411 3.314874 2.191459 1.083418 2.132883 6 7 8 9 10 6 C 0.000000 7 H 3.951621 0.000000 8 H 3.866197 2.413316 0.000000 9 H 2.069655 4.358918 3.116879 0.000000 10 H 1.074899 4.059433 4.351771 3.039967 0.000000 11 H 1.073328 4.227330 4.358919 2.413316 1.824258 12 H 3.434993 1.824258 3.039967 4.351770 3.110965 13 H 4.329411 4.189025 2.424527 3.606346 4.550827 14 H 3.848212 3.719244 3.033041 4.029564 3.656682 15 H 2.661416 4.835110 4.029565 3.033041 2.519254 16 H 3.304561 5.216761 3.606344 2.424527 3.687297 11 12 13 14 15 11 H 0.000000 12 H 4.059432 0.000000 13 H 5.216762 3.687296 0.000000 14 H 4.835108 2.519253 1.743212 0.000000 15 H 3.719245 3.656686 2.863961 2.258045 0.000000 16 H 4.189025 4.550827 2.286708 2.863962 1.743212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7816195 2.8910433 2.0654046 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 222.8199734825 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) = -231.678462918 A.U. after 10 cycles Convg = 0.2626D-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 6.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.52D-10 4.17D-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= 7.08D-15 1.42D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003484145 -0.001077905 0.000032460 2 6 -0.000109525 0.000566281 0.000219463 3 6 -0.000050732 0.000537733 -0.000249463 4 6 0.000050730 0.000537726 -0.000249447 5 6 0.000109526 0.000566286 0.000219463 6 6 -0.003484144 -0.001077907 0.000032447 7 1 0.000301869 -0.000085165 0.000022278 8 1 -0.000290125 0.000136055 -0.000101580 9 1 0.000290126 0.000136057 -0.000101581 10 1 -0.000597281 -0.000194946 0.000139805 11 1 -0.000301868 -0.000085165 0.000022276 12 1 0.000597280 -0.000194945 0.000139806 13 1 0.000000698 0.000032049 -0.000048257 14 1 0.000003796 0.000085900 -0.000014709 15 1 -0.000003798 0.000085897 -0.000014707 16 1 -0.000000697 0.000032049 -0.000048253 ------------------------------------------------------------------- Cartesian Forces: Max 0.003484145 RMS 0.000781935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 7.84190 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.735181 1.139744 -0.198747 2 6 0 1.406360 0.040389 0.443993 3 6 0 0.793058 -1.173836 -0.212073 4 6 0 -0.793059 -1.173836 -0.212072 5 6 0 -1.406360 0.040389 0.443992 6 6 0 -1.735181 1.139744 -0.198748 7 1 0 2.137960 1.995069 0.309410 8 1 0 1.534783 -0.009061 1.511339 9 1 0 -1.534783 -0.009059 1.511339 10 1 0 -1.603145 1.236342 -1.261168 11 1 0 -2.137958 1.995070 0.309408 12 1 0 1.603146 1.236343 -1.261167 13 1 0 1.143524 -2.070161 0.285711 14 1 0 1.129436 -1.227170 -1.240273 15 1 0 -1.129438 -1.227172 -1.240271 16 1 0 -1.143524 -2.070160 0.285714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315226 0.000000 3 C 2.498084 1.510265 0.000000 4 C 3.427073 2.596576 1.586118 0.000000 5 C 3.389834 2.812720 2.596576 1.510265 0.000000 6 C 3.470362 3.389834 3.427072 2.498084 1.315226 7 H 1.073329 2.091441 3.481761 4.347962 4.049825 8 H 2.069857 1.076181 2.208394 3.121809 3.129216 9 H 3.864816 3.129216 3.121810 2.208394 1.076181 10 H 3.504639 3.659918 3.556873 2.750600 2.092032 11 H 3.998877 4.049825 4.347961 3.481761 2.091441 12 H 1.074942 2.092032 2.750600 3.556875 3.659917 13 H 3.299734 2.132734 1.083519 2.191242 3.313817 14 H 2.655934 2.126063 1.083139 2.180832 3.297532 15 H 3.859159 3.297533 2.180832 1.083139 2.126063 16 H 4.338794 3.313816 2.191242 1.083519 2.132734 6 7 8 9 10 6 C 0.000000 7 H 3.998877 0.000000 8 H 3.864817 2.413502 0.000000 9 H 2.069856 4.353183 3.069566 0.000000 10 H 1.074942 4.127741 4.368571 3.040146 0.000000 11 H 1.073329 4.275918 4.353184 2.413502 1.824391 12 H 3.504638 1.824391 3.040146 4.368570 3.206291 13 H 4.338794 4.185159 2.429687 3.594945 4.568368 14 H 3.859156 3.715032 3.036357 4.019107 3.679175 15 H 2.655935 4.843577 4.019107 3.036357 2.508733 16 H 3.299735 5.224441 3.594943 2.429687 3.679273 11 12 13 14 15 11 H 0.000000 12 H 4.127739 0.000000 13 H 5.224442 3.679273 0.000000 14 H 4.843574 2.508731 1.743404 0.000000 15 H 3.715032 3.679179 2.864543 2.258874 0.000000 16 H 4.185159 4.568369 2.287048 2.864544 1.743404 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8090427 2.8522433 2.0523264 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 222.5848997282 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) = -231.678982728 A.U. after 10 cycles Convg = 0.2724D-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= 7.30D-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 0.003184752 -0.001053402 0.000060291 2 6 -0.000151464 0.000583481 0.000174238 3 6 -0.000048118 0.000494614 -0.000239758 4 6 0.000048116 0.000494606 -0.000239741 5 6 0.000151467 0.000583487 0.000174237 6 6 -0.003184751 -0.001053405 0.000060276 7 1 0.000271054 -0.000077615 0.000022088 8 1 -0.000280750 0.000141499 -0.000130104 9 1 0.000280751 0.000141501 -0.000130105 10 1 -0.000558532 -0.000196941 0.000168729 11 1 -0.000271053 -0.000077614 0.000022086 12 1 0.000558531 -0.000196939 0.000168729 13 1 0.000000900 0.000031027 -0.000042208 14 1 0.000005214 0.000077339 -0.000013278 15 1 -0.000005216 0.000077336 -0.000013276 16 1 -0.000000898 0.000031027 -0.000042204 ------------------------------------------------------------------- Cartesian Forces: Max 0.003184752 RMS 0.000722784 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 8.13244 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.759460 1.133496 -0.198417 2 6 0 1.404400 0.043037 0.445580 3 6 0 0.792680 -1.170098 -0.213868 4 6 0 -0.792681 -1.170098 -0.213867 5 6 0 -1.404400 0.043038 0.445580 6 6 0 -1.759459 1.133496 -0.198419 7 1 0 2.161623 1.987966 0.311663 8 1 0 1.510270 0.000084 1.515717 9 1 0 -1.510270 0.000086 1.515717 10 1 0 -1.651204 1.223085 -1.264160 11 1 0 -2.161622 1.987967 0.311661 12 1 0 1.651205 1.223085 -1.264159 13 1 0 1.143715 -2.067247 0.282249 14 1 0 1.129964 -1.220522 -1.241908 15 1 0 -1.129966 -1.220524 -1.241906 16 1 0 -1.143715 -2.067246 0.282252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315257 0.000000 3 C 2.498288 1.510222 0.000000 4 C 3.438052 2.594943 1.585361 0.000000 5 C 3.407908 2.808799 2.594943 1.510222 0.000000 6 C 3.518919 3.407908 3.438052 2.498289 1.315257 7 H 1.073330 2.091427 3.481889 4.356313 4.064135 8 H 2.070018 1.076218 2.208104 3.108756 3.105211 9 H 3.861865 3.105211 3.108757 2.208104 1.076218 10 H 3.574417 3.694920 3.578129 2.750909 2.092040 11 H 4.045390 4.064135 4.356312 3.481889 2.091427 12 H 1.074965 2.092040 2.750909 3.578130 3.694920 13 H 3.294683 2.132589 1.083621 2.191035 3.312532 14 H 2.650762 2.125915 1.083130 2.180820 3.296544 15 H 3.870279 3.296545 2.180820 1.083130 2.125915 16 H 4.347898 3.312531 2.191035 1.083621 2.132589 6 7 8 9 10 6 C 0.000000 7 H 4.045391 0.000000 8 H 3.861866 2.413645 0.000000 9 H 2.070018 4.345596 3.020539 0.000000 10 H 1.074965 4.195940 4.383875 3.040280 0.000000 11 H 1.073330 4.323245 4.345597 2.413645 1.824496 12 H 3.574417 1.824496 3.040280 4.383874 3.302408 13 H 4.347898 4.181119 2.435090 3.583147 4.585764 14 H 3.870276 3.711105 3.039573 4.008143 3.702243 15 H 2.650762 4.852066 4.008144 3.039573 2.498681 16 H 3.294684 5.231718 3.583144 2.435089 3.670860 11 12 13 14 15 11 H 0.000000 12 H 4.195938 0.000000 13 H 5.231719 3.670859 0.000000 14 H 4.852063 2.498680 1.743613 0.000000 15 H 3.711105 3.702247 2.865243 2.259930 0.000000 16 H 4.181119 4.585765 2.287430 2.865244 1.743613 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8379438 2.8148158 2.0395561 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 222.3661690309 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= 12346391 trying DSYEV. SCF Done: E(RHF) = -231.679464987 A.U. after 10 cycles Convg = 0.2816D-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 5.97D-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= 2.17D-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 0.002920349 -0.001024609 0.000086120 2 6 -0.000157713 0.000591302 0.000127032 3 6 -0.000045318 0.000458328 -0.000225374 4 6 0.000045315 0.000458319 -0.000225353 5 6 0.000157716 0.000591310 0.000127032 6 6 -0.002920348 -0.001024613 0.000086103 7 1 0.000246917 -0.000072009 0.000021532 8 1 -0.000262448 0.000142889 -0.000152018 9 1 0.000262449 0.000142892 -0.000152020 10 1 -0.000516793 -0.000195073 0.000190805 11 1 -0.000246917 -0.000072008 0.000021529 12 1 0.000516792 -0.000195071 0.000190804 13 1 0.000000702 0.000030173 -0.000036248 14 1 0.000005976 0.000069000 -0.000011851 15 1 -0.000005978 0.000068997 -0.000011849 16 1 -0.000000701 0.000030173 -0.000036243 ------------------------------------------------------------------- Cartesian Forces: Max 0.002920349 RMS 0.000669793 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 8.42298 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.783614 1.127037 -0.197850 2 6 0 1.402307 0.045896 0.446900 3 6 0 0.792300 -1.166340 -0.215673 4 6 0 -0.792301 -1.166340 -0.215672 5 6 0 -1.402307 0.045897 0.446899 6 6 0 -1.783613 1.127037 -0.197852 7 1 0 2.185025 1.980759 0.314074 8 1 0 1.485548 0.009913 1.519313 9 1 0 -1.485547 0.009915 1.519313 10 1 0 -1.699344 1.209133 -1.266365 11 1 0 -2.185024 1.980760 0.314072 12 1 0 1.699344 1.209134 -1.266364 13 1 0 1.143891 -2.064151 0.279076 14 1 0 1.130569 -1.214156 -1.243505 15 1 0 -1.130571 -1.214159 -1.243503 16 1 0 -1.143891 -2.064150 0.279080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315281 0.000000 3 C 2.498519 1.510175 0.000000 4 C 3.448947 2.593226 1.584601 0.000000 5 C 3.425589 2.804615 2.593226 1.510175 0.000000 6 C 3.567227 3.425589 3.448946 2.498520 1.315281 7 H 1.073331 2.091408 3.482032 4.364555 4.078026 8 H 2.070136 1.076241 2.207791 3.095535 3.080759 9 H 3.857982 3.080758 3.095536 2.207791 1.076241 10 H 3.644099 3.729429 3.599322 2.751283 2.092039 11 H 4.091576 4.078026 4.364554 3.482033 2.091408 12 H 1.074971 2.092039 2.751283 3.599323 3.729428 13 H 3.289435 2.132426 1.083724 2.190817 3.311132 14 H 2.645949 2.125803 1.083121 2.180861 3.295552 15 H 3.881631 3.295553 2.180861 1.083121 2.125804 16 H 4.356768 3.311130 2.190817 1.083724 2.132426 6 7 8 9 10 6 C 0.000000 7 H 4.091577 0.000000 8 H 3.857983 2.413733 0.000000 9 H 2.070136 4.337042 2.971095 0.000000 10 H 1.074971 4.263979 4.397916 3.040368 0.000000 11 H 1.073331 4.370050 4.337043 2.413733 1.824575 12 H 3.644098 1.824575 3.040368 4.397915 3.398688 13 H 4.356768 4.176899 2.440626 3.571259 4.602909 14 H 3.881628 3.707481 3.042617 3.996946 3.725756 15 H 2.645950 4.860733 3.996947 3.042617 2.489251 16 H 3.289436 5.238721 3.571255 2.440626 3.662146 11 12 13 14 15 11 H 0.000000 12 H 4.263977 0.000000 13 H 5.238723 3.662145 0.000000 14 H 4.860730 2.489250 1.743824 0.000000 15 H 3.707482 3.725761 2.865993 2.261140 0.000000 16 H 4.176899 4.602910 2.287783 2.865994 1.743824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8685032 2.7783155 2.0268657 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 222.1582169047 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) = -231.679911724 A.U. after 10 cycles Convg = 0.2871D-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 54.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002680602 -0.000991559 0.000109150 2 6 -0.000135759 0.000590278 0.000079981 3 6 -0.000042018 0.000427669 -0.000207724 4 6 0.000042015 0.000427659 -0.000207701 5 6 0.000135764 0.000590288 0.000079980 6 6 -0.002680602 -0.000991563 0.000109131 7 1 0.000227602 -0.000067767 0.000020965 8 1 -0.000237405 0.000140772 -0.000166603 9 1 0.000237406 0.000140775 -0.000166606 10 1 -0.000472569 -0.000189855 0.000205338 11 1 -0.000227601 -0.000067765 0.000020962 12 1 0.000472567 -0.000189853 0.000205337 13 1 0.000000233 0.000029391 -0.000030619 14 1 0.000006150 0.000061073 -0.000010490 15 1 -0.000006153 0.000061068 -0.000010488 16 1 -0.000000231 0.000029391 -0.000030613 ------------------------------------------------------------------- Cartesian Forces: Max 0.002680602 RMS 0.000620812 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 8.71353 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.807728 1.120375 -0.197058 2 6 0 1.400293 0.048929 0.447937 3 6 0 0.791923 -1.162528 -0.217459 4 6 0 -0.791923 -1.162529 -0.217457 5 6 0 -1.400292 0.048930 0.447936 6 6 0 -1.807727 1.120375 -0.197060 7 1 0 2.208492 1.973365 0.316594 8 1 0 1.461196 0.020263 1.522080 9 1 0 -1.461196 0.020266 1.522079 10 1 0 -1.747285 1.194626 -1.267750 11 1 0 -2.208491 1.973366 0.316592 12 1 0 1.747286 1.194627 -1.267748 13 1 0 1.144023 -2.060865 0.276201 14 1 0 1.131211 -1.208076 -1.245048 15 1 0 -1.131214 -1.208079 -1.245046 16 1 0 -1.144022 -2.060864 0.276206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315301 0.000000 3 C 2.498784 1.510131 0.000000 4 C 3.459805 2.591561 1.583846 0.000000 5 C 3.443168 2.800585 2.591561 1.510131 0.000000 6 C 3.615455 3.443168 3.459804 2.498784 1.315301 7 H 1.073332 2.091384 3.482198 4.372817 4.091946 8 H 2.070208 1.076250 2.207468 3.082456 3.056587 9 H 3.853769 3.056586 3.082457 2.207468 1.076250 10 H 3.713491 3.763436 3.620340 2.751728 2.092033 11 H 4.137806 4.091946 4.372816 3.482198 2.091384 12 H 1.074962 2.092033 2.751728 3.620342 3.763435 13 H 3.284017 2.132229 1.083828 2.190569 3.309724 14 H 2.641522 2.125715 1.083112 2.180932 3.294658 15 H 3.893245 3.294660 2.180932 1.083112 2.125715 16 H 4.365443 3.309722 2.190570 1.083828 2.132229 6 7 8 9 10 6 C 0.000000 7 H 4.137807 0.000000 8 H 3.853770 2.413763 0.000000 9 H 2.070208 4.328325 2.922392 0.000000 10 H 1.074962 4.331830 4.410967 3.040413 0.000000 11 H 1.073332 4.416983 4.328327 2.413762 1.824633 12 H 3.713489 1.824633 3.040413 4.410965 3.494571 13 H 4.365443 4.172498 2.446203 3.559563 4.619704 14 H 3.893241 3.704163 3.045440 3.985774 3.749564 15 H 2.641523 4.869696 3.985775 3.045440 2.480534 16 H 3.284017 5.245568 3.559559 2.446202 3.653209 11 12 13 14 15 11 H 0.000000 12 H 4.331828 0.000000 13 H 5.245569 3.653208 0.000000 14 H 4.869692 2.480532 1.744022 0.000000 15 H 3.704164 3.749569 2.866730 2.262426 0.000000 16 H 4.172498 4.619705 2.288045 2.866732 1.744022 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9008923 2.7423527 2.0140609 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 221.9559129354 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) = -231.680324135 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= 1.93D+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= 2.07D-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 0.002457493 -0.000954319 0.000128661 2 6 -0.000093593 0.000581194 0.000035303 3 6 -0.000038135 0.000401373 -0.000188178 4 6 0.000038131 0.000401362 -0.000188152 5 6 0.000093598 0.000581206 0.000035302 6 6 -0.002457494 -0.000954325 0.000128639 7 1 0.000211468 -0.000064453 0.000020536 8 1 -0.000208011 0.000135796 -0.000173951 9 1 0.000208013 0.000135800 -0.000173955 10 1 -0.000426748 -0.000181892 0.000212369 11 1 -0.000211468 -0.000064452 0.000020533 12 1 0.000426747 -0.000181889 0.000212367 13 1 -0.000000392 0.000028589 -0.000025507 14 1 0.000005838 0.000053713 -0.000009235 15 1 -0.000005841 0.000053708 -0.000009232 16 1 0.000000394 0.000028589 -0.000025500 ------------------------------------------------------------------- Cartesian Forces: Max 0.002457494 RMS 0.000574396 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 9.00408 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.831870 1.113513 -0.196060 2 6 0 1.398538 0.052105 0.448692 3 6 0 0.791553 -1.158626 -0.219202 4 6 0 -0.791554 -1.158626 -0.219200 5 6 0 -1.398538 0.052107 0.448691 6 6 0 -1.831869 1.113513 -0.196062 7 1 0 2.232287 1.965707 0.319185 8 1 0 1.437706 0.030990 1.524017 9 1 0 -1.437705 0.030993 1.524017 10 1 0 -1.794782 1.179679 -1.268325 11 1 0 -2.232285 1.965709 0.319182 12 1 0 1.794783 1.179680 -1.268323 13 1 0 1.144084 -2.057386 0.273610 14 1 0 1.131856 -1.202259 -1.246531 15 1 0 -1.131860 -1.202262 -1.246529 16 1 0 -1.144083 -2.057385 0.273616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315320 0.000000 3 C 2.499082 1.510093 0.000000 4 C 3.470663 2.590068 1.583107 0.000000 5 C 3.460899 2.797076 2.590068 1.510094 0.000000 6 C 3.663738 3.460899 3.470662 2.499082 1.315320 7 H 1.073334 2.091359 3.482389 4.381202 4.106279 8 H 2.070238 1.076245 2.207150 3.069787 3.033323 9 H 3.849757 3.033322 3.069788 2.207150 1.076245 10 H 3.782425 3.796955 3.641079 2.752236 2.092027 11 H 4.184384 4.106279 4.381201 3.482389 2.091359 12 H 1.074943 2.092027 2.752235 3.641081 3.796954 13 H 3.278450 2.131983 1.083933 2.190279 3.308404 14 H 2.637481 2.125636 1.083105 2.181014 3.293950 15 H 3.905124 3.293952 2.181014 1.083105 2.125636 16 H 4.373955 3.308402 2.190280 1.083933 2.131983 6 7 8 9 10 6 C 0.000000 7 H 4.184385 0.000000 8 H 3.849759 2.413734 0.000000 9 H 2.070238 4.320136 2.875411 0.000000 10 H 1.074943 4.399468 4.423306 3.040421 0.000000 11 H 1.073334 4.464572 4.320139 2.413734 1.824673 12 H 3.782423 1.824673 3.040421 4.423304 3.589565 13 H 4.373956 4.167918 2.451743 3.548306 4.636064 14 H 3.905119 3.701138 3.048013 3.974857 3.773502 15 H 2.637482 4.879034 3.974858 3.048013 2.472567 16 H 3.278451 5.252354 3.548302 2.451742 3.644115 11 12 13 14 15 11 H 0.000000 12 H 4.399465 0.000000 13 H 5.252355 3.644113 0.000000 14 H 4.879029 2.472565 1.744197 0.000000 15 H 3.701139 3.773508 2.867399 2.263716 0.000000 16 H 4.167918 4.636065 2.288167 2.867401 1.744197 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9352601 2.7066192 2.0009927 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 221.7548767724 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) = -231.680703021 A.U. after 10 cycles Convg = 0.2833D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-03 1.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 9.08D-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= 6.61D-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 0.002245253 -0.000913043 0.000144154 2 6 -0.000039314 0.000565088 -0.000005036 3 6 -0.000033742 0.000378149 -0.000167982 4 6 0.000033737 0.000378137 -0.000167951 5 6 0.000039321 0.000565104 -0.000005037 6 6 -0.002245255 -0.000913050 0.000144128 7 1 0.000197132 -0.000061747 0.000020246 8 1 -0.000176650 0.000128663 -0.000174790 9 1 0.000176653 0.000128667 -0.000174795 10 1 -0.000380468 -0.000171835 0.000212540 11 1 -0.000197131 -0.000061745 0.000020242 12 1 0.000380466 -0.000171832 0.000212537 13 1 -0.000001068 0.000027695 -0.000021028 14 1 0.000005165 0.000047030 -0.000008106 15 1 -0.000005169 0.000047024 -0.000008102 16 1 0.000001071 0.000027695 -0.000021020 ------------------------------------------------------------------- Cartesian Forces: Max 0.002245255 RMS 0.000529670 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 9.29463 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.856083 1.106454 -0.194879 2 6 0 1.397190 0.055393 0.449178 3 6 0 0.791196 -1.154600 -0.220887 4 6 0 -0.791197 -1.154601 -0.220885 5 6 0 -1.397190 0.055394 0.449178 6 6 0 -1.856082 1.106454 -0.194881 7 1 0 2.256600 1.957726 0.321814 8 1 0 1.415458 0.041966 1.525168 9 1 0 -1.415457 0.041970 1.525168 10 1 0 -1.841626 1.164390 -1.268138 11 1 0 -2.256598 1.957728 0.321810 12 1 0 1.841625 1.164391 -1.268136 13 1 0 1.144057 -2.053713 0.271277 14 1 0 1.132472 -1.196669 -1.247952 15 1 0 -1.132476 -1.196673 -1.247949 16 1 0 -1.144056 -2.053712 0.271283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315341 0.000000 3 C 2.499405 1.510066 0.000000 4 C 3.481542 2.588842 1.582393 0.000000 5 C 3.478982 2.794380 2.588842 1.510066 0.000000 6 C 3.712165 3.478983 3.481541 2.499405 1.315341 7 H 1.073336 2.091334 3.482600 4.389779 4.121318 8 H 2.070229 1.076229 2.206849 3.057744 3.011465 9 H 3.846383 3.011464 3.057745 2.206849 1.076229 10 H 3.850752 3.830010 3.661448 2.752791 2.092025 11 H 4.231523 4.121319 4.389778 3.482600 2.091334 12 H 1.074917 2.092025 2.752790 3.661450 3.830008 13 H 3.272757 2.131678 1.084038 2.189939 3.307252 14 H 2.633809 2.125555 1.083099 2.181087 3.293494 15 H 3.917249 3.293497 2.181087 1.083099 2.125555 16 H 4.382327 3.307250 2.189939 1.084038 2.131678 6 7 8 9 10 6 C 0.000000 7 H 4.231524 0.000000 8 H 3.846385 2.413652 0.000000 9 H 2.070229 4.313025 2.830915 0.000000 10 H 1.074917 4.466854 4.435199 3.040396 0.000000 11 H 1.073336 4.513198 4.313028 2.413652 1.824698 12 H 3.850750 1.824698 3.040396 4.435196 3.683251 13 H 4.382328 4.163165 2.457188 3.537689 4.651912 14 H 3.917243 3.698383 3.050327 3.964387 3.797402 15 H 2.633810 4.888786 3.964388 3.050327 2.465344 16 H 3.272757 5.259149 3.537684 2.457187 3.634914 11 12 13 14 15 11 H 0.000000 12 H 4.466850 0.000000 13 H 5.259150 3.634912 0.000000 14 H 4.888780 2.465342 1.744338 0.000000 15 H 3.698384 3.797409 2.867955 2.264949 0.000000 16 H 4.163166 4.651913 2.288113 2.867958 1.744338 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9717233 2.6709023 1.9875634 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 221.5517027480 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) = -231.681049104 A.U. after 10 cycles Convg = 0.2758D-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 5.85D-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= 6.13D-15 1.19D-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 0.002040144 -0.000868046 0.000155433 2 6 0.000019365 0.000543269 -0.000039587 3 6 -0.000029014 0.000356723 -0.000148185 4 6 0.000029009 0.000356710 -0.000148148 5 6 -0.000019357 0.000543288 -0.000039589 6 6 -0.002040146 -0.000868055 0.000155403 7 1 0.000183492 -0.000059401 0.000020008 8 1 -0.000145488 0.000120081 -0.000170343 9 1 0.000145491 0.000120086 -0.000170350 10 1 -0.000334939 -0.000160352 0.000207006 11 1 -0.000183492 -0.000059399 0.000020003 12 1 0.000334937 -0.000160348 0.000207002 13 1 -0.000001714 0.000026657 -0.000017224 14 1 0.000004271 0.000041069 -0.000007109 15 1 -0.000004276 0.000041062 -0.000007105 16 1 0.000001716 0.000026657 -0.000017215 ------------------------------------------------------------------- Cartesian Forces: Max 0.002040146 RMS 0.000486172 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 9.58517 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.880387 1.099199 -0.193542 2 6 0 1.396352 0.058767 0.449417 3 6 0 0.790856 -1.150424 -0.222504 4 6 0 -0.790857 -1.150425 -0.222501 5 6 0 -1.396351 0.058768 0.449417 6 6 0 -1.880386 1.099199 -0.193545 7 1 0 2.281542 1.949377 0.324458 8 1 0 1.394712 0.053095 1.525604 9 1 0 -1.394710 0.053099 1.525604 10 1 0 -1.887650 1.148830 -1.267260 11 1 0 -2.281540 1.949379 0.324454 12 1 0 1.887650 1.148833 -1.267257 13 1 0 1.143930 -2.049851 0.269164 14 1 0 1.133035 -1.191260 -1.249315 15 1 0 -1.133039 -1.191265 -1.249311 16 1 0 -1.143929 -2.049850 0.269172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315365 0.000000 3 C 2.499744 1.510048 0.000000 4 C 3.492447 2.587953 1.581713 0.000000 5 C 3.497557 2.792703 2.587953 1.510048 0.000000 6 C 3.760772 3.497558 3.492446 2.499744 1.315365 7 H 1.073338 2.091312 3.482827 4.398588 4.137260 8 H 2.070188 1.076203 2.206577 3.046480 2.991362 9 H 3.843962 2.991361 3.046481 2.206577 1.076203 10 H 3.918346 3.862627 3.681369 2.753371 2.092029 11 H 4.279341 4.137260 4.398586 3.482827 2.091312 12 H 1.074886 2.092029 2.753370 3.681371 3.862625 13 H 3.266953 2.131309 1.084144 2.189544 3.306327 14 H 2.630473 2.125463 1.083095 2.181140 3.293335 15 H 3.929581 3.293338 2.181140 1.083095 2.125463 16 H 4.390569 3.306324 2.189544 1.084144 2.131309 6 7 8 9 10 6 C 0.000000 7 H 4.279343 0.000000 8 H 3.843966 2.413526 0.000000 9 H 2.070188 4.307372 2.789422 0.000000 10 H 1.074886 4.533940 4.446867 3.040346 0.000000 11 H 1.073338 4.563082 4.307376 2.413526 1.824714 12 H 3.918343 1.824714 3.040346 4.446863 3.775300 13 H 4.390570 4.158250 2.462502 3.527852 4.667188 14 H 3.929575 3.695867 3.052387 3.954503 3.821110 15 H 2.630475 4.898954 3.954505 3.052387 2.458822 16 H 3.266954 5.265997 3.527846 2.462500 3.625644 11 12 13 14 15 11 H 0.000000 12 H 4.533935 0.000000 13 H 5.265999 3.625643 0.000000 14 H 4.898948 2.458820 1.744441 0.000000 15 H 3.695868 3.821118 2.868366 2.266074 0.000000 16 H 4.158251 4.667189 2.287859 2.868369 1.744441 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0103607 2.6350903 1.9737278 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 221.3440981681 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) = -231.681363190 A.U. after 10 cycles Convg = 0.2660D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.74D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-03 1.69D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-05 9.17D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 6.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-10 3.78D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-15 1.19D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001840126 -0.000819863 0.000162622 2 6 0.000075763 0.000517259 -0.000067586 3 6 -0.000024177 0.000335915 -0.000129583 4 6 0.000024171 0.000335898 -0.000129538 5 6 -0.000075753 0.000517284 -0.000067588 6 6 -0.001840128 -0.000819874 0.000162586 7 1 0.000169771 -0.000057213 0.000019708 8 1 -0.000116274 0.000110721 -0.000162161 9 1 0.000116277 0.000110728 -0.000162169 10 1 -0.000291272 -0.000148081 0.000197304 11 1 -0.000169771 -0.000057210 0.000019703 12 1 0.000291269 -0.000148075 0.000197298 13 1 -0.000002265 0.000025447 -0.000014071 14 1 0.000003290 0.000035812 -0.000006236 15 1 -0.000003296 0.000035804 -0.000006231 16 1 0.000002268 0.000025448 -0.000014060 ------------------------------------------------------------------- Cartesian Forces: Max 0.001840128 RMS 0.000443716 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 9.87572 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.904775 1.091748 -0.192072 2 6 0 1.396079 0.062207 0.449436 3 6 0 0.790535 -1.146079 -0.224052 4 6 0 -0.790536 -1.146080 -0.224048 5 6 0 -1.396078 0.062209 0.449436 6 6 0 -1.904775 1.091749 -0.192075 7 1 0 2.307146 1.940638 0.327102 8 1 0 1.375596 0.064309 1.525410 9 1 0 -1.375594 0.064314 1.525409 10 1 0 -1.932747 1.133047 -1.265771 11 1 0 -2.307144 1.940641 0.327097 12 1 0 1.932746 1.133050 -1.265768 13 1 0 1.143699 -2.045808 0.267231 14 1 0 1.133528 -1.185983 -1.250625 15 1 0 -1.133533 -1.185990 -1.250620 16 1 0 -1.143697 -2.045807 0.267241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315394 0.000000 3 C 2.500085 1.510041 0.000000 4 C 3.503370 2.587436 1.581072 0.000000 5 C 3.516692 2.792157 2.587436 1.510041 0.000000 6 C 3.809550 3.516693 3.503369 2.500085 1.315394 7 H 1.073340 2.091295 3.483059 4.407633 4.154195 8 H 2.070123 1.076170 2.206343 3.036079 2.973197 9 H 3.842680 2.973196 3.036080 2.206343 1.076170 10 H 3.985111 3.894832 3.700792 2.753951 2.092043 11 H 4.327866 4.154196 4.407632 3.483059 2.091295 12 H 1.074854 2.092042 2.753951 3.700794 3.894829 13 H 3.261052 2.130873 1.084249 2.189094 3.305662 14 H 2.627435 2.125352 1.083093 2.181164 3.293493 15 H 3.942073 3.293498 2.181164 1.083093 2.125352 16 H 4.398682 3.305659 2.189094 1.084249 2.130873 6 7 8 9 10 6 C 0.000000 7 H 4.327868 0.000000 8 H 3.842684 2.413367 0.000000 9 H 2.070122 4.303383 2.751190 0.000000 10 H 1.074854 4.600668 4.458478 3.040279 0.000000 11 H 1.073340 4.614290 4.303388 2.413367 1.824722 12 H 3.985108 1.824722 3.040279 4.458473 3.865493 13 H 4.398684 4.153185 2.467667 3.518873 4.681851 14 H 3.942065 3.693557 3.054210 3.945289 3.844499 15 H 2.627437 4.909510 3.945291 3.054209 2.452938 16 H 3.261053 5.272916 3.518865 2.467666 3.616329 11 12 13 14 15 11 H 0.000000 12 H 4.600662 0.000000 13 H 5.272919 3.616327 0.000000 14 H 4.909502 2.452935 1.744503 0.000000 15 H 3.693559 3.844508 2.868614 2.267061 0.000000 16 H 4.153186 4.681853 2.287396 2.868618 1.744503 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0512146 2.5991650 1.9594889 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 221.1309108090 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) = -231.681646234 A.U. after 10 cycles Convg = 0.2549D-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 0.001644446 -0.000769232 0.000166110 2 6 0.000124871 0.000488664 -0.000088981 3 6 -0.000019456 0.000314732 -0.000112676 4 6 0.000019448 0.000314712 -0.000112619 5 6 -0.000124858 0.000488696 -0.000088984 6 6 -0.001644449 -0.000769247 0.000166066 7 1 0.000155523 -0.000054999 0.000019253 8 1 -0.000090179 0.000101161 -0.000151893 9 1 0.000090182 0.000101170 -0.000151904 10 1 -0.000250307 -0.000135581 0.000185146 11 1 -0.000155523 -0.000054995 0.000019246 12 1 0.000250304 -0.000135574 0.000185138 13 1 -0.000002684 0.000024061 -0.000011493 14 1 0.000002336 0.000031189 -0.000005468 15 1 -0.000002343 0.000031179 -0.000005461 16 1 0.000002688 0.000024062 -0.000011479 ------------------------------------------------------------------- Cartesian Forces: Max 0.001644449 RMS 0.000402286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 10.16626 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.929228 1.084103 -0.190490 2 6 0 1.396380 0.065702 0.449264 3 6 0 0.790237 -1.141554 -0.225534 4 6 0 -0.790238 -1.141555 -0.225529 5 6 0 -1.396379 0.065704 0.449263 6 6 0 -1.929228 1.084103 -0.190493 7 1 0 2.333379 1.931504 0.329739 8 1 0 1.358116 0.075576 1.524671 9 1 0 -1.358113 0.075583 1.524670 10 1 0 -1.976865 1.117059 -1.263754 11 1 0 -2.333377 1.931506 0.329733 12 1 0 1.976863 1.117064 -1.263750 13 1 0 1.143365 -2.041592 0.265440 14 1 0 1.133944 -1.180793 -1.251893 15 1 0 -1.133951 -1.180802 -1.251887 16 1 0 -1.143362 -2.041591 0.265453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315428 0.000000 3 C 2.500416 1.510042 0.000000 4 C 3.514296 2.587299 1.580474 0.000000 5 C 3.536394 2.792760 2.587298 1.510042 0.000000 6 C 3.858455 3.536396 3.514294 2.500416 1.315428 7 H 1.073342 2.091284 3.483289 4.416899 4.172121 8 H 2.070041 1.076133 2.206152 3.026555 2.956999 9 H 3.842590 2.956997 3.026556 2.206152 1.076133 10 H 4.050993 3.926648 3.719689 2.754512 2.092066 11 H 4.377045 4.172122 4.416897 3.483289 2.091284 12 H 1.074822 2.092065 2.754511 3.719692 3.926645 13 H 3.255061 2.130375 1.084354 2.188593 3.305267 14 H 2.624654 2.125219 1.083092 2.181156 3.293968 15 H 3.954671 3.293974 2.181156 1.083092 2.125220 16 H 4.406660 3.305262 2.188593 1.084354 2.130374 6 7 8 9 10 6 C 0.000000 7 H 4.377047 0.000000 8 H 3.842596 2.413186 0.000000 9 H 2.070041 4.301095 2.716229 0.000000 10 H 1.074822 4.666985 4.470134 3.040203 0.000000 11 H 1.073342 4.666756 4.301101 2.413186 1.824726 12 H 4.050989 1.824726 3.040203 4.470127 3.953729 13 H 4.406662 4.147982 2.472687 3.510767 4.695887 14 H 3.954662 3.691422 3.055818 3.936767 3.867480 15 H 2.624656 4.920403 3.936770 3.055818 2.447614 16 H 3.255063 5.279900 3.510758 2.472685 3.606975 11 12 13 14 15 11 H 0.000000 12 H 4.666977 0.000000 13 H 5.279903 3.606972 0.000000 14 H 4.920393 2.447611 1.744524 0.000000 15 H 3.691424 3.867492 2.868695 2.267896 0.000000 16 H 4.147983 4.695888 2.286727 2.868700 1.744524 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0942991 2.5631837 1.9448879 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 220.9120171015 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) = -231.681899321 A.U. after 10 cycles Convg = 0.2435D-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 0.001453193 -0.000716996 0.000166452 2 6 0.000163759 0.000458962 -0.000104324 3 6 -0.000015037 0.000292470 -0.000097671 4 6 0.000015027 0.000292444 -0.000097597 5 6 -0.000163744 0.000459005 -0.000104328 6 6 -0.001453197 -0.000717017 0.000166397 7 1 0.000140610 -0.000052598 0.000018597 8 1 -0.000067743 0.000091832 -0.000141029 9 1 0.000067748 0.000091844 -0.000141045 10 1 -0.000212511 -0.000123281 0.000172146 11 1 -0.000140609 -0.000052593 0.000018589 12 1 0.000212508 -0.000123271 0.000172133 13 1 -0.000002958 0.000022509 -0.000009392 14 1 0.000001488 0.000027097 -0.000004781 15 1 -0.000001496 0.000027083 -0.000004772 16 1 0.000002963 0.000022510 -0.000009374 ------------------------------------------------------------------- Cartesian Forces: Max 0.001453197 RMS 0.000361961 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 10.45680 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.953712 1.076262 -0.188809 2 6 0 1.397228 0.069247 0.448924 3 6 0 0.789959 -1.136849 -0.226958 4 6 0 -0.789961 -1.136851 -0.226952 5 6 0 -1.397226 0.069250 0.448923 6 6 0 -1.953712 1.076262 -0.188813 7 1 0 2.360161 1.921982 0.332370 8 1 0 1.342179 0.086895 1.523463 9 1 0 -1.342174 0.086905 1.523462 10 1 0 -2.020011 1.100864 -1.261278 11 1 0 -2.360159 1.921985 0.332362 12 1 0 2.020008 1.100871 -1.261273 13 1 0 1.142935 -2.037213 0.263758 14 1 0 1.134285 -1.175654 -1.253129 15 1 0 -1.134294 -1.175666 -1.253120 16 1 0 -1.142931 -2.037211 0.263775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315469 0.000000 3 C 2.500727 1.510052 0.000000 4 C 3.525204 2.587522 1.579920 0.000000 5 C 3.556623 2.794454 2.587522 1.510052 0.000000 6 C 3.907424 3.556626 3.525202 2.500728 1.315469 7 H 1.073345 2.091280 3.483507 4.426349 4.190962 8 H 2.069950 1.076093 2.206007 3.017868 2.942667 9 H 3.843640 2.942663 3.017870 2.206007 1.076093 10 H 4.115978 3.958099 3.738062 2.755036 2.092099 11 H 4.426776 4.190964 4.426347 3.483508 2.091280 12 H 1.074794 2.092099 2.755034 3.738066 3.958093 13 H 3.248985 2.129818 1.084458 2.188043 3.305131 14 H 2.622092 2.125065 1.083094 2.181116 3.294741 15 H 3.967332 3.294748 2.181116 1.083094 2.125065 16 H 4.414493 3.305124 2.188044 1.084458 2.129817 6 7 8 9 10 6 C 0.000000 7 H 4.426779 0.000000 8 H 3.843648 2.412992 0.000000 9 H 2.069950 4.300406 2.684353 0.000000 10 H 1.074794 4.732849 4.481878 3.040124 0.000000 11 H 1.073345 4.720320 4.300416 2.412992 1.824727 12 H 4.115972 1.824727 3.040124 4.481868 4.040019 13 H 4.414495 4.142653 2.477578 3.503498 4.709298 14 H 3.967319 3.689434 3.057239 3.928914 3.890011 15 H 2.622094 4.931573 3.928917 3.057239 2.442776 16 H 3.248987 5.286924 3.503485 2.477575 3.597579 11 12 13 14 15 11 H 0.000000 12 H 4.732838 0.000000 13 H 5.286929 3.597575 0.000000 14 H 4.931560 2.442772 1.744508 0.000000 15 H 3.689436 3.890026 2.868615 2.268579 0.000000 16 H 4.142654 4.709300 2.285865 2.868622 1.744507 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1396122 2.5272529 1.9299905 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 220.6880794539 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) = -231.682123609 A.U. after 10 cycles Convg = 0.2326D-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= 4.04D-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 0.001266893 -0.000663953 0.000164248 2 6 0.000191556 0.000429305 -0.000114536 3 6 -0.000011044 0.000268750 -0.000084526 4 6 0.000011030 0.000268715 -0.000084426 5 6 -0.000191536 0.000429364 -0.000114543 6 6 -0.001266897 -0.000663982 0.000164175 7 1 0.000125127 -0.000049884 0.000017747 8 1 -0.000048953 0.000082993 -0.000130681 9 1 0.000048958 0.000083008 -0.000130705 10 1 -0.000177980 -0.000111448 0.000159563 11 1 -0.000125126 -0.000049878 0.000017735 12 1 0.000177976 -0.000111435 0.000159544 13 1 -0.000003089 0.000020807 -0.000007663 14 1 0.000000785 0.000023424 -0.000004153 15 1 -0.000000796 0.000023405 -0.000004140 16 1 0.000003096 0.000020809 -0.000007638 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266897 RMS 0.000322871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 10.74735 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.978194 1.068225 -0.187037 2 6 0 1.398568 0.072844 0.448438 3 6 0 0.789703 -1.131966 -0.228335 4 6 0 -0.789705 -1.131969 -0.228327 5 6 0 -1.398566 0.072848 0.448437 6 6 0 -1.978195 1.068225 -0.187044 7 1 0 2.387389 1.912091 0.335002 8 1 0 1.327628 0.098290 1.521847 9 1 0 -1.327621 0.098303 1.521846 10 1 0 -2.062232 1.084441 -1.258398 11 1 0 -2.387386 1.912095 0.334991 12 1 0 2.062227 1.084450 -1.258392 13 1 0 1.142416 -2.032678 0.262161 14 1 0 1.134556 -1.170537 -1.254342 15 1 0 -1.134567 -1.170555 -1.254330 16 1 0 -1.142410 -2.032675 0.262185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315515 0.000000 3 C 2.501012 1.510068 0.000000 4 C 3.536075 2.588073 1.579408 0.000000 5 C 3.577306 2.797134 2.588073 1.510068 0.000000 6 C 3.956389 3.577310 3.536072 2.501013 1.315515 7 H 1.073347 2.091283 3.483710 4.435940 4.210599 8 H 2.069854 1.076051 2.205908 3.009941 2.930015 9 H 3.845705 2.930010 3.009943 2.205907 1.076051 10 H 4.180087 3.989205 3.755932 2.755512 2.092143 11 H 4.476932 4.210601 4.435937 3.483710 2.091283 12 H 1.074768 2.092143 2.755510 3.755937 3.989198 13 H 3.242824 2.129210 1.084562 2.187453 3.305228 14 H 2.619718 2.124890 1.083098 2.181048 3.295781 15 H 3.980017 3.295790 2.181048 1.083098 2.124891 16 H 4.422167 3.305219 2.187453 1.084562 2.129209 6 7 8 9 10 6 C 0.000000 7 H 4.476937 0.000000 8 H 3.845717 2.412793 0.000000 9 H 2.069854 4.301130 2.655248 0.000000 10 H 1.074768 4.798235 4.493707 3.040046 0.000000 11 H 1.073347 4.774775 4.301144 2.412792 1.824726 12 H 4.180079 1.824726 3.040046 4.493693 4.124459 13 H 4.422171 4.137205 2.482365 3.496994 4.722108 14 H 3.979999 3.687574 3.058500 3.921669 3.912083 15 H 2.619722 4.942960 3.921674 3.058500 2.438357 16 H 3.242826 5.293956 3.496977 2.482361 3.588127 11 12 13 14 15 11 H 0.000000 12 H 4.798220 0.000000 13 H 5.293963 3.588122 0.000000 14 H 4.942941 2.438352 1.744457 0.000000 15 H 3.687577 3.912104 2.868389 2.269123 0.000000 16 H 4.137206 4.722110 2.284827 2.868398 1.744457 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1871477 2.4915006 1.9148723 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 220.4602308924 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) = -231.682320278 A.U. after 10 cycles Convg = 0.2229D-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= 3.95D-05 9.37D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-07 5.96D-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 55.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001086181 -0.000610716 0.000160036 2 6 0.000208981 0.000400402 -0.000120644 3 6 -0.000007530 0.000243495 -0.000073032 4 6 0.000007510 0.000243444 -0.000072892 5 6 -0.000208954 0.000400488 -0.000120653 6 6 -0.001086184 -0.000610759 0.000159934 7 1 0.000109301 -0.000046784 0.000016741 8 1 -0.000033413 0.000074736 -0.000121494 9 1 0.000033420 0.000074758 -0.000121529 10 1 -0.000146521 -0.000100191 0.000148172 11 1 -0.000109300 -0.000046774 0.000016726 12 1 0.000146516 -0.000100172 0.000148143 13 1 -0.000003095 0.000018978 -0.000006217 14 1 0.000000232 0.000020070 -0.000003563 15 1 -0.000000248 0.000020044 -0.000003545 16 1 0.000003104 0.000018981 -0.000006182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086184 RMS 0.000285174 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 11.03790 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.002643 1.059990 -0.185179 2 6 0 1.400338 0.076499 0.447821 3 6 0 0.789467 -1.126915 -0.229676 4 6 0 -0.789469 -1.126919 -0.229665 5 6 0 -1.400335 0.076504 0.447820 6 6 0 -2.002643 1.059989 -0.185188 7 1 0 2.414954 1.901853 0.337645 8 1 0 1.314281 0.109796 1.519866 9 1 0 -1.314271 0.109815 1.519864 10 1 0 -2.103601 1.067758 -1.255153 11 1 0 -2.414949 1.901859 0.337629 12 1 0 2.103593 1.067772 -1.255145 13 1 0 1.141820 -2.027993 0.260631 14 1 0 1.134765 -1.165426 -1.255541 15 1 0 -1.134782 -1.165451 -1.255523 16 1 0 -1.141811 -2.027989 0.260666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315567 0.000000 3 C 2.501266 1.510090 0.000000 4 C 3.546891 2.588910 1.578936 0.000000 5 C 3.598360 2.800674 2.588909 1.510090 0.000000 6 C 4.005286 3.598366 3.546887 2.501267 1.315567 7 H 1.073349 2.091292 3.483891 4.445630 4.230895 8 H 2.069756 1.076009 2.205852 3.002680 2.918824 9 H 3.848626 2.918816 3.002683 2.205851 1.076009 10 H 4.243365 4.019989 3.773332 2.755935 2.092196 11 H 4.527383 4.230899 4.445626 3.483892 2.091292 12 H 1.074746 2.092196 2.755932 3.773338 4.019977 13 H 3.236573 2.128557 1.084664 2.186825 3.305527 14 H 2.617511 2.124699 1.083103 2.180959 3.297054 15 H 3.992701 3.297068 2.180958 1.083103 2.124700 16 H 4.429671 3.305514 2.186825 1.084664 2.128557 6 7 8 9 10 6 C 0.000000 7 H 4.527389 0.000000 8 H 3.848645 2.412592 0.000000 9 H 2.069756 4.303041 2.628552 0.000000 10 H 1.074746 4.863133 4.505591 3.039970 0.000000 11 H 1.073349 4.829904 4.303061 2.412591 1.824724 12 H 4.243353 1.824724 3.039970 4.505569 4.207195 13 H 4.429677 4.131645 2.487078 3.491171 4.734347 14 H 3.992675 3.685828 3.059624 3.914957 3.933716 15 H 2.617515 4.954510 3.914965 3.059623 2.434304 16 H 3.236576 5.300959 3.491146 2.487073 3.578602 11 12 13 14 15 11 H 0.000000 12 H 4.863112 0.000000 13 H 5.300970 3.578595 0.000000 14 H 4.954483 2.434296 1.744376 0.000000 15 H 3.685832 3.933746 2.868034 2.269547 0.000000 16 H 4.131647 4.734350 2.283632 2.868048 1.744376 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2369051 2.4560531 1.8996074 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 220.2297703603 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) = -231.682490485 A.U. after 10 cycles Convg = 0.2147D-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 55.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000911597 -0.000557647 0.000154238 2 6 0.000217658 0.000372538 -0.000123569 3 6 -0.000004493 0.000216837 -0.000062908 4 6 0.000004464 0.000216761 -0.000062698 5 6 -0.000217621 0.000372670 -0.000123583 6 6 -0.000911600 -0.000557716 0.000154088 7 1 0.000093394 -0.000043280 0.000015630 8 1 -0.000020558 0.000067031 -0.000113688 9 1 0.000020567 0.000067065 -0.000113746 10 1 -0.000117782 -0.000089496 0.000138286 11 1 -0.000093393 -0.000043263 0.000015607 12 1 0.000117777 -0.000089467 0.000138236 13 1 -0.000002996 0.000017041 -0.000004987 14 1 -0.000000187 0.000016959 -0.000002999 15 1 0.000000163 0.000016920 -0.000002972 16 1 0.000003010 0.000017046 -0.000004936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911600 RMS 0.000249042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 11.32846 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.027030 1.051556 -0.183233 2 6 0 1.402475 0.080219 0.447084 3 6 0 0.789248 -1.121702 -0.230993 4 6 0 -0.789251 -1.121709 -0.230975 5 6 0 -1.402470 0.080228 0.447082 6 6 0 -2.027031 1.051553 -0.183246 7 1 0 2.442756 1.891290 0.340313 8 1 0 1.301963 0.121452 1.517551 9 1 0 -1.301946 0.121483 1.517547 10 1 0 -2.144198 1.050781 -1.251567 11 1 0 -2.442749 1.891299 0.340288 12 1 0 2.144184 1.050804 -1.251555 13 1 0 1.141157 -2.023163 0.259154 14 1 0 1.134922 -1.160305 -1.256734 15 1 0 -1.134949 -1.160346 -1.256706 16 1 0 -1.141142 -2.023157 0.259209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315622 0.000000 3 C 2.501487 1.510116 0.000000 4 C 3.557639 2.589992 1.578499 0.000000 5 C 3.619702 2.804945 2.589991 1.510116 0.000000 6 C 4.054061 3.619712 3.557632 2.501488 1.315622 7 H 1.073351 2.091307 3.484050 4.455379 4.251719 8 H 2.069657 1.075966 2.205837 2.995992 2.908877 9 H 3.852242 2.908864 2.995997 2.205836 1.075966 10 H 4.305866 4.050468 3.790298 2.756302 2.092258 11 H 4.578009 4.251725 4.455373 3.484051 2.091306 12 H 1.074727 2.092257 2.756298 3.790308 4.050449 13 H 3.230228 2.127868 1.084766 2.186166 3.305996 14 H 2.615452 2.124495 1.083109 2.180852 3.298526 15 H 4.005367 3.298549 2.180852 1.083109 2.124497 16 H 4.436995 3.305976 2.186167 1.084766 2.127867 6 7 8 9 10 6 C 0.000000 7 H 4.578020 0.000000 8 H 3.852272 2.412390 0.000000 9 H 2.069656 4.305914 2.603910 0.000000 10 H 1.074728 4.927543 4.517488 3.039898 0.000000 11 H 1.073351 4.885505 4.305947 2.412389 1.824721 12 H 4.305847 1.824721 3.039898 4.517452 4.288381 13 H 4.437005 4.125978 2.491745 3.485945 4.746048 14 H 4.005327 3.684186 3.060631 3.908701 3.954941 15 H 2.615459 4.966179 3.908715 3.060630 2.430575 16 H 3.230233 5.307900 3.485905 2.491737 3.568986 11 12 13 14 15 11 H 0.000000 12 H 4.927510 0.000000 13 H 5.307917 3.568974 0.000000 14 H 4.966136 2.430563 1.744271 0.000000 15 H 3.684192 3.954987 2.867568 2.269871 0.000000 16 H 4.125981 4.746052 2.282299 2.867589 1.744271 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2888942 2.4210209 1.8842610 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 219.9979378077 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) = -231.682635337 A.U. after 10 cycles Convg = 0.2079D-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= 1.71D-07 5.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-10 3.45D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 2.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-15 1.16D-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 0.000743490 -0.000504872 0.000147157 2 6 0.000219463 0.000345678 -0.000124034 3 6 -0.000001899 0.000189011 -0.000053873 4 6 0.000001852 0.000188887 -0.000053534 5 6 -0.000219408 0.000345900 -0.000124057 6 6 -0.000743489 -0.000504990 0.000146918 7 1 0.000077635 -0.000039396 0.000014454 8 1 -0.000009816 0.000059775 -0.000107191 9 1 0.000009826 0.000059832 -0.000107296 10 1 -0.000091372 -0.000079277 0.000129886 11 1 -0.000077635 -0.000039367 0.000014418 12 1 0.000091367 -0.000079229 0.000129793 13 1 -0.000002812 0.000015012 -0.000003931 14 1 -0.000000502 0.000014039 -0.000002454 15 1 0.000000464 0.000013977 -0.000002408 16 1 0.000002836 0.000015020 -0.000003847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743490 RMS 0.000214665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 11.61902 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.051333 1.042919 -0.181196 2 6 0 1.404923 0.084012 0.446233 3 6 0 0.789045 -1.116337 -0.232297 4 6 0 -0.789050 -1.116348 -0.232264 5 6 0 -1.404914 0.084028 0.446230 6 6 0 -2.051336 1.042915 -0.181218 7 1 0 2.470711 1.880421 0.343018 8 1 0 1.290519 0.133294 1.514920 9 1 0 -1.290488 0.133350 1.514913 10 1 0 -2.184097 1.033476 -1.247657 11 1 0 -2.470699 1.880435 0.342976 12 1 0 2.184070 1.033517 -1.247637 13 1 0 1.140435 -2.018193 0.257718 14 1 0 1.135033 -1.155166 -1.257931 15 1 0 -1.135080 -1.155239 -1.257882 16 1 0 -1.140409 -2.018181 0.257815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315681 0.000000 3 C 2.501674 1.510147 0.000000 4 C 3.568308 2.591281 1.578095 0.000000 5 C 3.641261 2.809837 2.591280 1.510147 0.000000 6 C 4.102669 3.641279 3.568297 2.501677 1.315681 7 H 1.073353 2.091326 3.484185 4.465156 4.272955 8 H 2.069556 1.075923 2.205861 2.989794 2.899980 9 H 3.856407 2.899957 2.989802 2.205859 1.075923 10 H 4.367642 4.080662 3.806865 2.756614 2.092326 11 H 4.628711 4.272967 4.465145 3.484187 2.091325 12 H 1.074712 2.092326 2.756607 3.806882 4.080628 13 H 3.223785 2.127147 1.084866 2.185479 3.306610 14 H 2.613531 2.124282 1.083116 2.180733 3.300166 15 H 4.018007 3.300206 2.180733 1.083116 2.124285 16 H 4.444129 3.306574 2.185480 1.084865 2.127145 6 7 8 9 10 6 C 0.000000 7 H 4.628730 0.000000 8 H 3.856461 2.412189 0.000000 9 H 2.069556 4.309549 2.581008 0.000000 10 H 1.074712 4.991472 4.529362 3.039829 0.000000 11 H 1.073352 4.941410 4.309608 2.412187 1.824718 12 H 4.367609 1.824717 3.039828 4.529298 4.368167 13 H 4.444148 4.120206 2.496393 3.481244 4.757241 14 H 4.017937 3.682643 3.061537 3.902831 3.975787 15 H 2.613543 4.977935 3.902855 3.061536 2.427140 16 H 3.223794 5.314747 3.481174 2.496378 3.559261 11 12 13 14 15 11 H 0.000000 12 H 4.991413 0.000000 13 H 5.314778 3.559241 0.000000 14 H 4.977859 2.427121 1.744143 0.000000 15 H 3.682654 3.975867 2.867003 2.270114 0.000000 16 H 4.120211 4.757248 2.280844 2.867040 1.744143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3431361 2.3864930 1.8688870 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 219.7657947386 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) = -231.682755876 A.U. after 10 cycles Convg = 0.2022D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.08D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-01 1.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.24D-03 1.61D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-05 9.35D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 5.70D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-10 3.38D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-15 1.13D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000581993 -0.000452344 0.000139012 2 6 0.000216101 0.000319604 -0.000122555 3 6 0.000000302 0.000160271 -0.000045708 4 6 -0.000000385 0.000160046 -0.000045100 5 6 -0.000216013 0.000320018 -0.000122598 6 6 -0.000581981 -0.000452573 0.000138588 7 1 0.000062192 -0.000035186 0.000013242 8 1 -0.000000699 0.000052841 -0.000101782 9 1 0.000000710 0.000052944 -0.000101994 10 1 -0.000066926 -0.000069426 0.000122790 11 1 -0.000062195 -0.000035128 0.000013179 12 1 0.000066926 -0.000069338 0.000122597 13 1 -0.000002559 0.000012903 -0.000003025 14 1 -0.000000743 0.000011282 -0.000001927 15 1 0.000000677 0.000011168 -0.000001842 16 1 0.000002601 0.000012918 -0.000002875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000581993 RMS 0.000182289 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 11.90958 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.075534 1.034082 -0.179061 2 6 0 1.407635 0.087881 0.445274 3 6 0 0.788855 -1.110824 -0.233601 4 6 0 -0.788866 -1.110848 -0.233534 5 6 0 -1.407617 0.087914 0.445268 6 6 0 -2.075541 1.034071 -0.179106 7 1 0 2.498749 1.869259 0.345778 8 1 0 1.279825 0.145346 1.511987 9 1 0 -1.279760 0.145460 1.511971 10 1 0 -2.223367 1.015806 -1.243434 11 1 0 -2.498728 1.869288 0.345693 12 1 0 2.223311 1.015892 -1.243396 13 1 0 1.139668 -2.013086 0.256298 14 1 0 1.135097 -1.149989 -1.259146 15 1 0 -1.135193 -1.150138 -1.259045 16 1 0 -1.139613 -2.013063 0.256498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315743 0.000000 3 C 2.501827 1.510183 0.000000 4 C 3.578893 2.592749 1.577721 0.000000 5 C 3.662973 2.815253 2.592745 1.510183 0.000000 6 C 4.151075 3.663010 3.578870 2.501834 1.315743 7 H 1.073354 2.091348 3.484295 4.474936 4.294507 8 H 2.069455 1.075878 2.205922 2.984015 2.891978 9 H 3.860990 2.891929 2.984032 2.205918 1.075879 10 H 4.428744 4.110591 3.823062 2.756873 2.092402 11 H 4.679403 4.294531 4.474914 3.484299 2.091347 12 H 1.074699 2.092400 2.756859 3.823095 4.110520 13 H 3.217237 2.126400 1.084964 2.184768 3.307351 14 H 2.611737 2.124063 1.083124 2.180606 3.301942 15 H 4.030626 3.302024 2.180605 1.083124 2.124069 16 H 4.451064 3.307276 2.184770 1.084964 2.126397 6 7 8 9 10 6 C 0.000000 7 H 4.679441 0.000000 8 H 3.861102 2.411990 0.000000 9 H 2.069454 4.313771 2.559585 0.000000 10 H 1.074700 5.054934 4.541189 3.039762 0.000000 11 H 1.073354 4.997477 4.313893 2.411984 1.824713 12 H 4.428676 1.824713 3.039761 4.541058 4.446678 13 H 4.451102 4.114330 2.501045 3.477020 4.767954 14 H 4.030483 3.681193 3.062354 3.897283 3.996272 15 H 2.611760 4.989764 3.897333 3.062353 2.423980 16 H 3.217256 5.321473 3.476875 2.501015 3.549417 11 12 13 14 15 11 H 0.000000 12 H 5.054813 0.000000 13 H 5.321535 3.549376 0.000000 14 H 4.989611 2.423942 1.743998 0.000000 15 H 3.681215 3.996433 2.866345 2.270289 0.000000 16 H 4.114340 4.767966 2.279281 2.866422 1.743997 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3996625 2.3525373 1.8535281 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 219.5341945022 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) = -231.682853072 A.U. after 10 cycles Convg = 0.1974D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D+01 2.06D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-01 1.17D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-05 9.30D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.67D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-10 3.32D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-15 1.11D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000427063 -0.000399894 0.000130011 2 6 0.000208940 0.000293981 -0.000119482 3 6 0.000002147 0.000130861 -0.000038330 4 6 -0.000002318 0.000130386 -0.000037062 5 6 -0.000208786 0.000294888 -0.000119573 6 6 -0.000427009 -0.000400414 0.000129132 7 1 0.000047165 -0.000030718 0.000012021 8 1 0.000007171 0.000046092 -0.000097163 9 1 -0.000007167 0.000046310 -0.000097673 10 1 -0.000044138 -0.000059852 0.000116817 11 1 -0.000047181 -0.000030583 0.000011890 12 1 0.000044158 -0.000059662 0.000116342 13 1 -0.000002243 0.000010720 -0.000002278 14 1 -0.000000946 0.000008685 -0.000001435 15 1 0.000000812 0.000008446 -0.000001250 16 1 0.000002330 0.000010754 -0.000001966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427063 RMS 0.000152296 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 12.20014 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.099615 1.025045 -0.176810 2 6 0 1.410581 0.091819 0.444212 3 6 0 0.788674 -1.105162 -0.234939 4 6 0 -0.788700 -1.105222 -0.234763 5 6 0 -1.410534 0.091905 0.444197 6 6 0 -2.099633 1.025017 -0.176923 7 1 0 2.526824 1.857807 0.348633 8 1 0 1.269800 0.157592 1.508764 9 1 0 -1.269630 0.157889 1.508722 10 1 0 -2.262083 0.997714 -1.238913 11 1 0 -2.526768 1.857882 0.348416 12 1 0 2.261936 0.997939 -1.238823 13 1 0 1.138883 -2.007854 0.254813 14 1 0 1.135081 -1.144712 -1.260422 15 1 0 -1.135330 -1.145102 -1.260159 16 1 0 -1.138738 -2.007794 0.255332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315806 0.000000 3 C 2.501944 1.510224 0.000000 4 C 3.589396 2.594370 1.577374 0.000000 5 C 3.684772 2.821115 2.594361 1.510224 0.000000 6 C 4.199248 3.684870 3.589337 2.501961 1.315806 7 H 1.073355 2.091374 3.484380 4.484707 4.316287 8 H 2.069354 1.075833 2.206021 2.978592 2.884754 9 H 3.865848 2.884628 2.978634 2.206011 1.075834 10 H 4.489234 4.140292 3.838902 2.757085 2.092484 11 H 4.730001 4.316350 4.484650 3.484389 2.091370 12 H 1.074688 2.092478 2.757048 3.838985 4.140107 13 H 3.210573 2.125634 1.085061 2.184034 3.308229 14 H 2.610055 2.123838 1.083133 2.180475 3.303802 15 H 4.043273 3.304015 2.180472 1.083133 2.123853 16 H 4.457779 3.308033 2.184039 1.085060 2.125624 6 7 8 9 10 6 C 0.000000 7 H 4.730100 0.000000 8 H 3.866141 2.411793 0.000000 9 H 2.069350 4.318401 2.539430 0.000000 10 H 1.074690 5.117977 4.552992 3.039698 0.000000 11 H 1.073354 5.053592 4.318718 2.411780 1.824708 12 H 4.489058 1.824706 3.039695 4.552651 4.524019 13 H 4.457879 4.108347 2.505731 3.473278 4.778203 14 H 4.042904 3.679827 3.063093 3.891987 4.016364 15 H 2.610115 5.001704 3.892120 3.063090 2.421092 16 H 3.210624 5.328032 3.472902 2.505654 3.539457 11 12 13 14 15 11 H 0.000000 12 H 5.117667 0.000000 13 H 5.328196 3.539348 0.000000 14 H 5.001307 2.420997 1.743836 0.000000 15 H 3.679882 4.016777 2.865575 2.270411 0.000000 16 H 4.108375 4.778233 2.277621 2.865776 1.743835 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4585134 2.3192045 1.8382183 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 219.3038058874 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) = -231.682927819 A.U. after 10 cycles Convg = 0.1932D-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 2.04D+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= 3.89D-01 1.16D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-05 9.23D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-07 5.77D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-10 3.25D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-15 1.09D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000278571 -0.000347118 0.000120585 2 6 0.000199025 0.000268159 -0.000115018 3 6 0.000003619 0.000101127 -0.000032096 4 6 -0.000004061 0.000099848 -0.000028741 5 6 -0.000198718 0.000270708 -0.000115266 6 6 -0.000278332 -0.000348644 0.000118267 7 1 0.000032598 -0.000026109 0.000010845 8 1 0.000014053 0.000039338 -0.000092841 9 1 -0.000014110 0.000039927 -0.000094422 10 1 -0.000022724 -0.000050541 0.000112034 11 1 -0.000032668 -0.000025706 0.000010507 12 1 0.000022856 -0.000050022 0.000110523 13 1 -0.000001838 0.000008457 -0.000001803 14 1 -0.000001178 0.000006330 -0.000001054 15 1 0.000000837 0.000005692 -0.000000541 16 1 0.000002070 0.000008556 -0.000000979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348644 RMS 0.000125366 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 12.49071 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.123541 1.015837 -0.174334 2 6 0 1.413773 0.095748 0.443063 3 6 0 0.788473 -1.099296 -0.236487 4 6 0 -0.788579 -1.099538 -0.235786 5 6 0 -1.413585 0.096089 0.443005 6 6 0 -2.123614 1.015725 -0.174770 7 1 0 2.554935 1.846006 0.351794 8 1 0 1.260527 0.169763 1.505301 9 1 0 -1.259843 0.170954 1.505119 10 1 0 -2.300429 0.978962 -1.234174 11 1 0 -2.554717 1.846306 0.350944 12 1 0 2.299834 0.979863 -1.233841 13 1 0 1.138225 -2.002558 0.252751 14 1 0 1.134748 -1.138955 -1.262020 15 1 0 -1.135740 -1.140513 -1.260969 16 1 0 -1.137648 -2.002318 0.254826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315870 0.000000 3 C 2.502010 1.510271 0.000000 4 C 3.599865 2.596131 1.577052 0.000000 5 C 3.706521 2.827358 2.596096 1.510270 0.000000 6 C 4.247155 3.706910 3.599635 2.502076 1.315872 7 H 1.073356 2.091408 3.484433 4.494504 4.338165 8 H 2.069253 1.075784 2.206167 2.973440 2.878328 9 H 3.870617 2.877819 2.973605 2.206126 1.075792 10 H 4.549300 4.169950 3.854328 2.757287 2.092579 11 H 4.780344 4.338416 4.494282 3.484465 2.091391 12 H 1.074676 2.092551 2.757141 3.854648 4.169214 13 H 3.203741 2.124861 1.085156 2.183274 3.309419 14 H 2.608428 2.123595 1.083142 2.180343 3.305518 15 H 4.056295 3.306370 2.180334 1.083144 2.123655 16 H 4.464168 3.308635 2.183296 1.085155 2.124822 6 7 8 9 10 6 C 0.000000 7 H 4.780739 0.000000 8 H 3.871783 2.411610 0.000000 9 H 2.069244 4.323020 2.520371 0.000000 10 H 1.074687 5.180890 4.565078 3.039642 0.000000 11 H 1.073355 5.109653 4.324283 2.411561 1.824705 12 H 4.548605 1.824696 3.039625 4.563720 4.600263 13 H 4.464573 4.102234 2.510542 3.470348 4.787980 14 H 4.054835 3.678494 3.063761 3.886771 4.035689 15 H 2.608656 5.014119 3.887309 3.063754 2.418552 16 H 3.203946 5.334246 3.468843 2.510235 3.529477 11 12 13 14 15 11 H 0.000000 12 H 5.179665 0.000000 13 H 5.334906 3.529040 0.000000 14 H 5.012543 2.418182 1.743661 0.000000 15 H 3.678702 4.037313 2.864505 2.270489 0.000000 16 H 4.102345 4.788091 2.275875 2.865311 1.743659 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5197256 2.2865371 1.8229870 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 219.0751879623 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) = -231.682980942 A.U. after 10 cycles Convg = 0.1890D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D+01 2.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-01 1.15D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-05 9.14D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 5.86D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-10 3.28D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-15 1.06D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 56.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136769 -0.000291978 0.000113087 2 6 0.000187161 0.000239006 -0.000109039 3 6 0.000004355 0.000072444 -0.000030280 4 6 -0.000006086 0.000067135 -0.000016669 5 6 -0.000186447 0.000250109 -0.000110074 6 6 -0.000135300 -0.000298946 0.000103662 7 1 0.000018378 -0.000021913 0.000010031 8 1 0.000019944 0.000031880 -0.000086566 9 1 -0.000020542 0.000034317 -0.000094214 10 1 -0.000002184 -0.000041958 0.000110353 11 1 -0.000018824 -0.000020036 0.000008685 12 1 0.000003135 -0.000039777 0.000102896 13 1 -0.000001161 0.000006076 -0.000002461 14 1 -0.000001800 0.000004862 -0.000001247 15 1 0.000000492 0.000002244 0.000000959 16 1 0.000002108 0.000006536 0.000000876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298946 RMS 0.000102777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 12.78126 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001465 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.602802 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.08018 -12.78126 2 -0.08013 -12.49071 3 -0.08005 -12.20014 4 -0.07995 -11.90958 5 -0.07983 -11.61902 6 -0.07969 -11.32846 7 -0.07952 -11.03790 8 -0.07932 -10.74735 9 -0.07910 -10.45680 10 -0.07884 -10.16626 11 -0.07856 -9.87572 12 -0.07825 -9.58517 13 -0.07790 -9.29463 14 -0.07752 -9.00408 15 -0.07711 -8.71353 16 -0.07666 -8.42298 17 -0.07618 -8.13244 18 -0.07566 -7.84190 19 -0.07510 -7.55138 20 -0.07449 -7.26087 21 -0.07383 -6.97038 22 -0.07310 -6.67990 23 -0.07230 -6.38942 24 -0.07139 -6.09892 25 -0.07037 -5.80841 26 -0.06921 -5.51789 27 -0.06790 -5.22735 28 -0.06641 -4.93682 29 -0.06471 -4.64630 30 -0.06277 -4.35581 31 -0.06057 -4.06538 32 -0.05805 -3.77506 33 -0.05515 -3.48487 34 -0.05178 -3.19475 35 -0.04784 -2.90455 36 -0.04329 -2.61422 37 -0.03815 -2.32381 38 -0.03251 -2.03336 39 -0.02652 -1.74289 40 -0.02038 -1.45244 41 -0.01436 -1.16198 42 -0.00881 -0.87152 43 -0.00420 -0.58105 44 -0.00109 -0.29058 45 0.00000 0.00000 46 -0.00112 0.29057 47 -0.00425 0.58104 48 -0.00887 0.87151 49 -0.01444 1.16197 50 -0.02047 1.45243 51 -0.02660 1.74289 52 -0.03258 2.03335 53 -0.03822 2.32380 54 -0.04335 2.61421 55 -0.04790 2.90454 56 -0.05183 3.19474 57 -0.05519 3.48486 58 -0.05808 3.77505 59 -0.06060 4.06537 60 -0.06280 4.35580 61 -0.06473 4.64629 62 -0.06643 4.93681 63 -0.06792 5.22735 64 -0.06923 5.51788 65 -0.07039 5.80841 66 -0.07140 6.09892 67 -0.07231 6.38941 68 -0.07311 6.67989 69 -0.07384 6.97037 70 -0.07450 7.26086 71 -0.07511 7.55137 72 -0.07567 7.84189 73 -0.07619 8.13243 74 -0.07667 8.42297 75 -0.07712 8.71352 76 -0.07753 9.00407 77 -0.07791 9.29462 78 -0.07825 9.58517 79 -0.07857 9.87571 80 -0.07885 10.16625 81 -0.07910 10.45679 82 -0.07932 10.74734 83 -0.07952 11.03789 84 -0.07969 11.32845 85 -0.07984 11.61901 86 -0.07996 11.90957 87 -0.08005 12.20014 88 -0.08013 12.49070 89 -0.08018 12.78126 -------------------------------------------------------------------------- Total number of points: 88 Total number of gradient calculations: 89 Total number of Hessian calculations: 89 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.123541 1.015837 -0.174334 2 6 0 1.413773 0.095748 0.443063 3 6 0 0.788473 -1.099296 -0.236487 4 6 0 -0.788579 -1.099538 -0.235786 5 6 0 -1.413585 0.096089 0.443005 6 6 0 -2.123614 1.015725 -0.174770 7 1 0 2.554935 1.846006 0.351794 8 1 0 1.260527 0.169763 1.505301 9 1 0 -1.259843 0.170954 1.505119 10 1 0 -2.300429 0.978962 -1.234174 11 1 0 -2.554717 1.846306 0.350944 12 1 0 2.299834 0.979863 -1.233841 13 1 0 1.138225 -2.002558 0.252751 14 1 0 1.134748 -1.138955 -1.262020 15 1 0 -1.135740 -1.140513 -1.260969 16 1 0 -1.137648 -2.002318 0.254826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315870 0.000000 3 C 2.502010 1.510271 0.000000 4 C 3.599865 2.596131 1.577052 0.000000 5 C 3.706521 2.827358 2.596096 1.510270 0.000000 6 C 4.247155 3.706910 3.599635 2.502076 1.315872 7 H 1.073356 2.091408 3.484433 4.494504 4.338165 8 H 2.069253 1.075784 2.206167 2.973440 2.878328 9 H 3.870617 2.877819 2.973605 2.206126 1.075792 10 H 4.549300 4.169950 3.854328 2.757287 2.092579 11 H 4.780344 4.338416 4.494282 3.484465 2.091391 12 H 1.074676 2.092551 2.757141 3.854648 4.169214 13 H 3.203741 2.124861 1.085156 2.183274 3.309419 14 H 2.608428 2.123595 1.083142 2.180343 3.305518 15 H 4.056295 3.306370 2.180334 1.083144 2.123655 16 H 4.464168 3.308635 2.183296 1.085155 2.124822 6 7 8 9 10 6 C 0.000000 7 H 4.780739 0.000000 8 H 3.871783 2.411610 0.000000 9 H 2.069244 4.323020 2.520371 0.000000 10 H 1.074687 5.180890 4.565078 3.039642 0.000000 11 H 1.073355 5.109653 4.324283 2.411561 1.824705 12 H 4.548605 1.824696 3.039625 4.563720 4.600263 13 H 4.464573 4.102234 2.510542 3.470348 4.787980 14 H 4.054835 3.678494 3.063761 3.886771 4.035689 15 H 2.608656 5.014119 3.887309 3.063754 2.418552 16 H 3.203946 5.334246 3.468843 2.510235 3.529477 11 12 13 14 15 11 H 0.000000 12 H 5.179665 0.000000 13 H 5.334906 3.529040 0.000000 14 H 5.012543 2.418182 1.743661 0.000000 15 H 3.678702 4.037313 2.864505 2.270489 0.000000 16 H 4.102345 4.788091 2.275875 2.865311 1.743659 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5197256 2.2865371 1.8229870 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17027 -11.16965 -11.16877 -11.16839 -11.15401 Alpha occ. eigenvalues -- -11.15399 -1.09488 -1.04762 -0.97345 -0.86745 Alpha occ. eigenvalues -- -0.77395 -0.73352 -0.65980 -0.62247 -0.60842 Alpha occ. eigenvalues -- -0.58392 -0.56072 -0.52348 -0.49380 -0.48185 Alpha occ. eigenvalues -- -0.45670 -0.35954 -0.35630 Alpha virt. eigenvalues -- 0.18092 0.20792 0.27373 0.27744 0.31035 Alpha virt. eigenvalues -- 0.31442 0.33319 0.33539 0.35636 0.37998 Alpha virt. eigenvalues -- 0.41159 0.43269 0.45873 0.46654 0.58320 Alpha virt. eigenvalues -- 0.58891 0.63411 0.84211 0.92864 0.94559 Alpha virt. eigenvalues -- 0.95152 0.97934 1.01068 1.02262 1.08170 Alpha virt. eigenvalues -- 1.08320 1.09252 1.10225 1.12332 1.13235 Alpha virt. eigenvalues -- 1.17159 1.20483 1.26889 1.30973 1.32942 Alpha virt. eigenvalues -- 1.34801 1.35831 1.37640 1.40091 1.41733 Alpha virt. eigenvalues -- 1.42639 1.46247 1.59530 1.69063 1.69497 Alpha virt. eigenvalues -- 1.76723 1.92584 1.95780 2.14927 2.25512 Alpha virt. eigenvalues -- 2.65435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187919 0.548940 -0.080685 0.001232 0.000080 -0.000279 2 C 0.548940 5.266337 0.273410 -0.066236 -0.016529 0.000077 3 C -0.080685 0.273410 5.449917 0.219589 -0.066248 0.001234 4 C 0.001232 -0.066236 0.219589 5.449952 0.273398 -0.080673 5 C 0.000080 -0.016529 -0.066248 0.273398 5.266303 0.548936 6 C -0.000279 0.000077 0.001234 -0.080673 0.548936 5.187935 7 H 0.395932 -0.051074 0.002687 -0.000069 0.000017 0.000007 8 H -0.040923 0.399457 -0.040294 0.000133 0.000219 -0.000010 9 H -0.000009 0.000224 0.000131 -0.040300 0.399460 -0.040927 10 H -0.000009 0.000029 0.000013 -0.001809 -0.055097 0.400190 11 H 0.000007 0.000017 -0.000069 0.002687 -0.051075 0.395935 12 H 0.400193 -0.055100 -0.001809 0.000013 0.000030 -0.000009 13 H 0.001227 -0.049888 0.387059 -0.044974 0.002766 -0.000032 14 H 0.001107 -0.051186 0.394158 -0.038859 0.002676 0.000001 15 H 0.000000 0.002678 -0.038853 0.394151 -0.051172 0.001105 16 H -0.000032 0.002761 -0.044976 0.387069 -0.049890 0.001229 7 8 9 10 11 12 1 C 0.395932 -0.040923 -0.000009 -0.000009 0.000007 0.400193 2 C -0.051074 0.399457 0.000224 0.000029 0.000017 -0.055100 3 C 0.002687 -0.040294 0.000131 0.000013 -0.000069 -0.001809 4 C -0.000069 0.000133 -0.040300 -0.001809 0.002687 0.000013 5 C 0.000017 0.000219 0.399460 -0.055097 -0.051075 0.000030 6 C 0.000007 -0.000010 -0.040927 0.400190 0.395935 -0.000009 7 H 0.468130 -0.002068 -0.000002 0.000000 0.000000 -0.021811 8 H -0.002068 0.460227 0.000979 0.000001 -0.000002 0.002321 9 H -0.000002 0.000979 0.460229 0.002321 -0.002069 0.000001 10 H 0.000000 0.000001 0.002321 0.471038 -0.021812 0.000000 11 H 0.000000 -0.000002 -0.002069 -0.021812 0.468128 0.000000 12 H -0.021811 0.002321 0.000001 0.000000 0.000000 0.471026 13 H -0.000067 -0.000748 0.000056 -0.000001 0.000001 0.000063 14 H 0.000066 0.002234 -0.000009 -0.000005 0.000001 0.002442 15 H 0.000001 -0.000009 0.002234 0.002440 0.000066 -0.000005 16 H 0.000001 0.000056 -0.000750 0.000062 -0.000067 -0.000001 13 14 15 16 1 C 0.001227 0.001107 0.000000 -0.000032 2 C -0.049888 -0.051186 0.002678 0.002761 3 C 0.387059 0.394158 -0.038853 -0.044976 4 C -0.044974 -0.038859 0.394151 0.387069 5 C 0.002766 0.002676 -0.051172 -0.049890 6 C -0.000032 0.000001 0.001105 0.001229 7 H -0.000067 0.000066 0.000001 0.000001 8 H -0.000748 0.002234 -0.000009 0.000056 9 H 0.000056 -0.000009 0.002234 -0.000750 10 H -0.000001 -0.000005 0.002440 0.000062 11 H 0.000001 0.000001 0.000066 -0.000067 12 H 0.000063 0.002442 -0.000005 -0.000001 13 H 0.508358 -0.024084 0.001902 -0.003544 14 H -0.024084 0.491367 -0.004466 0.001907 15 H 0.001902 -0.004466 0.491350 -0.024084 16 H -0.003544 0.001907 -0.024084 0.508363 Mulliken atomic charges: 1 1 C -0.414698 2 C -0.203916 3 C -0.455264 4 C -0.455304 5 C -0.203874 6 C -0.414719 7 H 0.208253 8 H 0.218428 9 H 0.218432 10 H 0.202637 11 H 0.208254 12 H 0.202647 13 H 0.221909 14 H 0.222654 15 H 0.222663 16 H 0.221897 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003798 2 C 0.014512 3 C -0.010701 4 C -0.010744 5 C 0.014558 6 C -0.003827 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.131263 2 C 0.011981 3 C 0.102359 4 C 0.102360 5 C 0.011999 6 C -0.131266 7 H 0.032300 8 H 0.017837 9 H 0.017830 10 H 0.034655 11 H 0.032295 12 H 0.034663 13 H -0.038424 14 H -0.029453 15 H -0.029469 16 H -0.038403 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.064301 2 C 0.029818 3 C 0.034481 4 C 0.034488 5 C 0.029829 6 C -0.064316 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): = 723.8246 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.3520 Z= 0.0535 Tot= 0.3560 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7810 YY= -38.2319 ZZ= -36.3284 XY= 0.0005 XZ= 0.0019 YZ= 0.2788 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0006 YY= 0.5486 ZZ= 2.4520 XY= 0.0005 XZ= 0.0019 YZ= 0.2788 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -0.2265 ZZZ= 0.5046 XYY= 0.0007 XXY= 7.7052 XXZ= -3.0566 XZZ= 0.0008 YZZ= 0.8134 YYZ= 2.0343 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -685.1350 YYYY= -260.6225 ZZZZ= -93.1777 XXXY= 0.0027 XXXZ= 0.0064 YYYX= -0.0092 YYYZ= -6.3104 ZZZX= -0.0101 ZZZY= -5.9830 XXYY= -134.8990 XXZZ= -115.8686 YYZZ= -60.6850 XXYZ= -1.3314 YYXZ= -0.0056 ZZXY= 0.0048 N-N= 2.190751879623D+02 E-N=-9.764162963554D+02 KE= 2.312658199774D+02 Exact polarizability: 55.007 0.002 60.749 0.010 -4.407 52.297 Approx polarizability: 39.897 0.002 51.695 0.009 -6.187 49.010 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136769 -0.000291978 0.000113087 2 6 0.000187161 0.000239006 -0.000109039 3 6 0.000004355 0.000072444 -0.000030280 4 6 -0.000006086 0.000067135 -0.000016669 5 6 -0.000186447 0.000250109 -0.000110074 6 6 -0.000135300 -0.000298946 0.000103662 7 1 0.000018378 -0.000021913 0.000010031 8 1 0.000019944 0.000031880 -0.000086566 9 1 -0.000020542 0.000034317 -0.000094214 10 1 -0.000002184 -0.000041958 0.000110353 11 1 -0.000018824 -0.000020036 0.000008685 12 1 0.000003135 -0.000039777 0.000102896 13 1 -0.000001161 0.000006076 -0.000002461 14 1 -0.000001800 0.000004862 -0.000001247 15 1 0.000000492 0.000002244 0.000000959 16 1 0.000002108 0.000006536 0.000000876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298946 RMS 0.000102777 This type of calculation cannot be archived. GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 0 hours 32 minutes 55.6 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 16:03:14 2012.