Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/21895/Gau-26443.inp -scrdir=/home/scan-user-1/run/21895/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 26445. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 14-Dec-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3600MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3267527.cx1/rwf ---------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=20,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/9=110,12=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=20,22=1,42=50,44=3,71=1/23(3); 2/9=110,29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110,29=1/2; 3/5=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=20,22=1,42=50,44=3,71=1/23(-8); 2/9=110,29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; --------- boat_IRC2 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.07004 -1.20656 0.17854 C 1.38939 -0.00038 -0.41423 C 1.07038 1.20624 0.17805 C -1.06958 1.20635 0.17886 C -1.38946 0.00034 -0.41421 C -1.07037 -1.206 0.17841 H 1.27545 -2.12426 -0.34002 H 1.09639 -1.28078 1.24989 H 1.5646 -0.00065 -1.47633 H 1.27613 2.12361 -0.34098 H 1.09712 1.28107 1.24934 H -1.09513 1.27986 1.25027 H -1.27596 2.12431 -0.3389 H -1.56823 0.00062 -1.4756 H -1.0961 -1.2802 1.24976 H -1.27669 -2.1236 -0.33999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes 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 1.070038 -1.206555 0.178542 2 6 0 1.389390 -0.000375 -0.414226 3 6 0 1.070376 1.206238 0.178046 4 6 0 -1.069580 1.206350 0.178861 5 6 0 -1.389455 0.000343 -0.414207 6 6 0 -1.070366 -1.205998 0.178410 7 1 0 1.275453 -2.124265 -0.340017 8 1 0 1.096388 -1.280776 1.249889 9 1 0 1.564595 -0.000653 -1.476327 10 1 0 1.276130 2.123614 -0.340982 11 1 0 1.097118 1.281074 1.249344 12 1 0 -1.095130 1.279859 1.250274 13 1 0 -1.275955 2.124311 -0.338903 14 1 0 -1.568226 0.000624 -1.475602 15 1 0 -1.096098 -1.280198 1.249756 16 1 0 -1.276694 -2.123605 -0.339994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381387 0.000000 3 C 2.412793 1.381474 0.000000 4 C 3.224915 2.802583 2.139956 0.000000 5 C 2.803045 2.778846 2.802805 1.381486 0.000000 6 C 2.140403 2.802703 3.225160 2.412349 1.381402 7 H 1.073914 2.128238 3.376788 4.106265 3.408988 8 H 1.074238 2.120036 2.708277 3.467610 3.254212 9 H 2.106509 1.076455 2.106606 3.336972 3.139190 10 H 3.376745 2.128267 1.073919 2.571763 3.408663 11 H 2.708440 2.120142 1.074242 2.417871 3.254339 12 H 3.466816 3.253060 2.417542 1.074236 2.119973 13 H 4.106836 3.409403 2.572035 1.073928 2.128331 14 H 3.339747 3.142294 3.339203 2.107053 1.076345 15 H 2.417657 3.253373 3.467641 2.707479 2.120052 16 H 2.572354 3.409049 4.106696 3.376494 2.128233 6 7 8 9 10 6 C 0.000000 7 H 2.571935 0.000000 8 H 2.418364 1.808684 0.000000 9 H 3.336770 2.425805 3.047981 0.000000 10 H 4.106352 4.247879 3.762053 2.425847 0.000000 11 H 3.468489 3.762207 2.561850 3.048056 1.808606 12 H 2.707211 4.442606 3.370401 4.018483 2.977733 13 H 3.376513 4.955813 4.443747 3.725310 2.552086 14 H 2.107026 3.727092 4.021251 3.132821 3.726233 15 H 1.074221 2.977261 2.192486 4.018464 4.443405 16 H 1.073925 2.552147 2.978189 3.724392 4.955378 11 12 13 14 15 11 H 0.000000 12 H 2.192249 0.000000 13 H 2.977424 1.808668 0.000000 14 H 4.021063 3.048059 2.426428 0.000000 15 H 3.371989 2.560058 3.761233 3.048113 0.000000 16 H 4.444414 3.761048 4.247916 2.426303 1.808661 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5351261 3.7589928 2.3805845 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 228.8382444989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.602802008 A.U. after 11 cycles Convg = 0.7727D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D+01 4.04D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D+00 2.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.80D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-05 2.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-07 1.41D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-09 1.00D-05. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.82D-12 5.91D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-14 3.95D-08. 1 vectors produced by pass 8 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-16 2.01D-09. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16952 -11.16895 -11.16862 -11.16834 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09240 -1.03909 -0.94465 -0.87850 Alpha occ. eigenvalues -- -0.77584 -0.72507 -0.66475 -0.62741 -0.61202 Alpha occ. eigenvalues -- -0.56349 -0.54064 -0.52288 -0.50443 -0.48524 Alpha occ. eigenvalues -- -0.47666 -0.31340 -0.29214 Alpha virt. eigenvalues -- 0.14568 0.17063 0.26439 0.28735 0.30579 Alpha virt. eigenvalues -- 0.31839 0.34068 0.35701 0.37633 0.38684 Alpha virt. eigenvalues -- 0.38926 0.42538 0.43026 0.48108 0.53558 Alpha virt. eigenvalues -- 0.59314 0.63302 0.84108 0.87168 0.96823 Alpha virt. eigenvalues -- 0.96903 0.98624 1.00489 1.01010 1.07031 Alpha virt. eigenvalues -- 1.08308 1.09463 1.12972 1.16189 1.18644 Alpha virt. eigenvalues -- 1.25694 1.25801 1.31743 1.32590 1.32654 Alpha virt. eigenvalues -- 1.36837 1.37292 1.37375 1.40838 1.41340 Alpha virt. eigenvalues -- 1.43861 1.46695 1.47404 1.61228 1.78614 Alpha virt. eigenvalues -- 1.84867 1.86652 1.97382 2.11112 2.63483 Alpha virt. eigenvalues -- 2.69615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342137 0.439379 -0.105803 -0.020011 -0.032979 0.080972 2 C 0.439379 5.282016 0.439159 -0.033034 -0.086173 -0.033007 3 C -0.105803 0.439159 5.342208 0.081262 -0.033008 -0.020009 4 C -0.020011 -0.033034 0.081262 5.342165 0.439109 -0.105947 5 C -0.032979 -0.086173 -0.033008 0.439109 5.282304 0.439355 6 C 0.080972 -0.033007 -0.020009 -0.105947 0.439355 5.342090 7 H 0.392472 -0.044218 0.003246 0.000120 0.000415 -0.009494 8 H 0.395187 -0.054314 0.000907 0.000332 -0.000069 -0.016237 9 H -0.043500 0.407748 -0.043493 0.000477 -0.000287 0.000476 10 H 0.003246 -0.044215 0.392465 -0.009508 0.000415 0.000120 11 H 0.000907 -0.054293 0.395171 -0.016265 -0.000068 0.000332 12 H 0.000334 -0.000079 -0.016297 0.395244 -0.054334 0.000915 13 H 0.000120 0.000418 -0.009497 0.392453 -0.044211 0.003247 14 H 0.000472 -0.000300 0.000471 -0.043365 0.407746 -0.043358 15 H -0.016272 -0.000081 0.000332 0.000912 -0.054314 0.395255 16 H -0.009471 0.000418 0.000120 0.003248 -0.044230 0.392462 7 8 9 10 11 12 1 C 0.392472 0.395187 -0.043500 0.003246 0.000907 0.000334 2 C -0.044218 -0.054314 0.407748 -0.044215 -0.054293 -0.000079 3 C 0.003246 0.000907 -0.043493 0.392465 0.395171 -0.016297 4 C 0.000120 0.000332 0.000477 -0.009508 -0.016265 0.395244 5 C 0.000415 -0.000069 -0.000287 0.000415 -0.000068 -0.054334 6 C -0.009494 -0.016237 0.000476 0.000120 0.000332 0.000915 7 H 0.468266 -0.023475 -0.002369 -0.000059 -0.000029 -0.000004 8 H -0.023475 0.477429 0.002375 -0.000029 0.001747 -0.000069 9 H -0.002369 0.002375 0.469856 -0.002369 0.002374 -0.000006 10 H -0.000059 -0.000029 -0.002369 0.468297 -0.023480 0.000227 11 H -0.000029 0.001747 0.002374 -0.023480 0.477431 -0.001572 12 H -0.000004 -0.000069 -0.000006 0.000227 -0.001572 0.477367 13 H -0.000001 -0.000004 -0.000007 -0.000081 0.000225 -0.023466 14 H -0.000007 -0.000006 0.000042 -0.000007 -0.000006 0.002368 15 H 0.000225 -0.001570 -0.000006 -0.000004 -0.000069 0.001745 16 H -0.000081 0.000225 -0.000007 -0.000001 -0.000004 -0.000028 13 14 15 16 1 C 0.000120 0.000472 -0.016272 -0.009471 2 C 0.000418 -0.000300 -0.000081 0.000418 3 C -0.009497 0.000471 0.000332 0.000120 4 C 0.392453 -0.043365 0.000912 0.003248 5 C -0.044211 0.407746 -0.054314 -0.044230 6 C 0.003247 -0.043358 0.395255 0.392462 7 H -0.000001 -0.000007 0.000225 -0.000081 8 H -0.000004 -0.000006 -0.001570 0.000225 9 H -0.000007 0.000042 -0.000006 -0.000007 10 H -0.000081 -0.000007 -0.000004 -0.000001 11 H 0.000225 -0.000006 -0.000069 -0.000004 12 H -0.023466 0.002368 0.001745 -0.000028 13 H 0.468310 -0.002359 -0.000028 -0.000059 14 H -0.002359 0.469440 0.002367 -0.002360 15 H -0.000028 0.002367 0.477311 -0.023471 16 H -0.000059 -0.002360 -0.023471 0.468315 Mulliken atomic charges: 1 1 C -0.427192 2 C -0.219423 3 C -0.427236 4 C -0.427193 5 C -0.219671 6 C -0.427173 7 H 0.214993 8 H 0.217572 9 H 0.208693 10 H 0.214981 11 H 0.217599 12 H 0.217657 13 H 0.214939 14 H 0.208860 15 H 0.217670 16 H 0.214924 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005373 2 C -0.010730 3 C 0.005345 4 C 0.005403 5 C -0.010811 6 C 0.005420 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064365 2 C -0.168911 3 C 0.064378 4 C 0.064238 5 C -0.168635 6 C 0.064028 7 H 0.005025 8 H 0.003693 9 H 0.022842 10 H 0.004932 11 H 0.003673 12 H 0.003700 13 H 0.004921 14 H 0.022998 15 H 0.003782 16 H 0.004971 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073083 2 C -0.146069 3 C 0.072983 4 C 0.072859 5 C -0.145637 6 C 0.072781 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): = 587.7428 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0029 Y= 0.0000 Z= 0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8265 YY= -35.7155 ZZ= -36.1407 XY= 0.0012 XZ= 0.0073 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9323 YY= 3.1787 ZZ= 2.7536 XY= 0.0012 XZ= 0.0073 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0284 YYY= -0.0021 ZZZ= 1.4110 XYY= -0.0010 XXY= 0.0020 XXZ= -2.2438 XZZ= -0.0069 YZZ= -0.0009 YYZ= -1.4218 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1306 YYYY= -307.7094 ZZZZ= -89.1595 XXXY= 0.0086 XXXZ= 0.0570 YYYX= -0.0021 YYYZ= 0.0000 ZZZX= 0.0174 ZZZY= -0.0008 XXYY= -116.4628 XXZZ= -75.9942 YYZZ= -68.2343 XXYZ= -0.0011 YYXZ= 0.0026 ZZXY= 0.0035 N-N= 2.288382444989D+02 E-N=-9.960223376167D+02 KE= 2.312136886552D+02 Exact polarizability: 63.744 0.004 74.242 0.011 -0.005 50.338 Approx polarizability: 59.542 0.004 74.167 0.012 -0.008 47.601 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025387 0.000050302 -0.000037353 2 6 0.000010787 -0.000042413 -0.000045611 3 6 -0.000090443 0.000003189 -0.000007448 4 6 0.000093826 0.000004160 -0.000093124 5 6 -0.000227743 -0.000027537 0.000231481 6 6 0.000005667 0.000015707 -0.000122871 7 1 0.000017090 -0.000000108 -0.000003392 8 1 0.000009631 -0.000013111 0.000004528 9 1 0.000059800 0.000003985 0.000069102 10 1 0.000020190 -0.000002537 -0.000006869 11 1 0.000036498 0.000000770 0.000003449 12 1 -0.000022094 0.000014222 0.000000891 13 1 -0.000006900 0.000000791 0.000000745 14 1 0.000087316 -0.000004348 -0.000003795 15 1 -0.000007034 0.000001459 0.000005718 16 1 -0.000011979 -0.000004531 0.000004549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231481 RMS 0.000060435 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 0.2908 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 1.049034 -1.209726 0.188500 2 6 0 1.389364 0.006190 -0.405917 3 6 0 1.091327 1.203057 0.184700 4 6 0 -1.090590 1.203175 0.185526 5 6 0 -1.389485 0.006907 -0.405893 6 6 0 -1.049422 -1.209179 0.188371 7 1 0 1.274502 -2.123639 -0.329962 8 1 0 1.110589 -1.284091 1.259740 9 1 0 1.564559 0.002202 -1.468020 10 1 0 1.277034 2.124239 -0.334419 11 1 0 1.082839 1.277760 1.256117 12 1 0 -1.080855 1.276548 1.257019 13 1 0 -1.276956 2.124939 -0.332338 14 1 0 -1.568258 0.003459 -1.467289 15 1 0 -1.110457 -1.283510 1.259631 16 1 0 -1.275724 -2.122979 -0.329948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395567 0.000000 3 C 2.413156 1.367532 0.000000 4 C 3.224917 2.816514 2.181917 0.000000 5 C 2.789242 2.778849 2.816736 1.367542 0.000000 6 C 2.098456 2.788903 3.225167 2.412707 1.395585 7 H 1.074652 2.134277 3.371252 4.114253 3.412011 8 H 1.075581 2.125313 2.709611 3.490791 3.269768 9 H 2.116269 1.076462 2.097017 3.350577 3.139189 10 H 3.382417 2.122230 1.073567 2.593134 3.405661 11 H 2.707127 2.114996 1.074052 2.423947 3.238785 12 H 3.443794 3.237460 2.423560 1.074046 2.114832 13 H 4.098962 3.406431 2.593445 1.073575 2.122294 14 H 3.326210 3.142300 3.352834 2.097446 1.076352 15 H 2.411673 3.269019 3.490895 2.708819 2.125324 16 H 2.550945 3.412013 4.114646 3.370948 2.134273 6 7 8 9 10 6 C 0.000000 7 H 2.550594 0.000000 8 H 2.412279 1.805232 0.000000 9 H 3.323247 2.428685 3.049806 0.000000 10 H 4.098461 4.247881 3.766399 2.422965 0.000000 11 H 3.445502 3.757912 2.562004 3.046313 1.812193 12 H 2.705889 4.430292 3.370357 4.005996 2.968315 13 H 3.382196 4.955841 4.456071 3.724244 2.553991 14 H 2.116812 3.728182 4.033695 3.132818 3.725156 15 H 1.075569 2.986746 2.221046 4.030986 4.455767 16 H 1.074662 2.550226 2.987530 3.725428 4.955346 11 12 13 14 15 11 H 0.000000 12 H 2.163694 0.000000 13 H 2.968085 1.812258 0.000000 14 H 4.008628 3.046337 2.423561 0.000000 15 H 3.372041 2.560230 3.765582 3.049912 0.000000 16 H 4.432093 3.756757 4.247919 2.429168 1.805210 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5350626 3.7583901 2.3803120 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 228.8351839079 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.603899083 A.U. after 11 cycles Convg = 0.4500D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D+01 3.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D+00 2.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.77D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-05 2.09D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-07 1.24D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-09 7.70D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-12 4.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-14 2.49D-08. Inverted reduced A of dimension 316 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 -0.012669430 -0.002228563 0.001516162 2 6 -0.000084528 0.003517275 -0.000613677 3 6 0.011848010 -0.001149311 -0.000263447 4 6 -0.011843053 -0.001145670 -0.000340845 5 6 -0.000131592 0.003531748 -0.000334596 6 6 0.012700430 -0.002268917 0.001435480 7 1 -0.000029092 0.000131949 0.000119369 8 1 0.000690138 -0.000154783 -0.000333936 9 1 0.000161430 0.000142835 0.000081397 10 1 0.000135213 -0.000071687 -0.000044239 11 1 -0.000602631 -0.000185633 -0.000490345 12 1 0.000619299 -0.000171483 -0.000495749 13 1 -0.000124106 -0.000067853 -0.000036815 14 1 -0.000015157 0.000133483 0.000009226 15 1 -0.000692455 -0.000140147 -0.000334276 16 1 0.000037524 0.000126758 0.000126292 ------------------------------------------------------------------- Cartesian Forces: Max 0.012700430 RMS 0.003673674 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 = 0.29074 NET REACTION COORDINATE UP TO THIS POINT = 0.29074 # 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 1.027077 -1.213257 0.190370 2 6 0 1.389112 0.012340 -0.406498 3 6 0 1.111536 1.200654 0.183473 4 6 0 -1.110809 1.200838 0.184275 5 6 0 -1.389427 0.013048 -0.406236 6 6 0 -1.027454 -1.212786 0.190235 7 1 0 1.273575 -2.122709 -0.328059 8 1 0 1.124136 -1.287472 1.259932 9 1 0 1.567529 0.004849 -1.467869 10 1 0 1.280168 2.124669 -0.335719 11 1 0 1.069761 1.274608 1.253488 12 1 0 -1.067854 1.273763 1.254310 13 1 0 -1.279749 2.125396 -0.333852 14 1 0 -1.569237 0.006041 -1.467361 15 1 0 -1.124222 -1.286995 1.259828 16 1 0 -1.274521 -2.122120 -0.328121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410465 0.000000 3 C 2.415398 1.355435 0.000000 4 C 3.224663 2.830396 2.222346 0.000000 5 C 2.774753 2.778539 2.830721 1.355424 0.000000 6 C 2.054532 2.774314 3.224906 2.415070 1.410487 7 H 1.075469 2.139612 3.366403 4.122346 3.414550 8 H 1.076518 2.129956 2.711032 3.513361 3.284124 9 H 2.127352 1.076289 2.089213 3.366521 3.141771 10 H 3.388595 2.116320 1.073220 2.615460 3.404505 11 H 2.705829 2.109705 1.073381 2.429721 3.223945 12 H 3.421400 3.222755 2.429358 1.073377 2.109555 13 H 4.091804 3.404864 2.615534 1.073221 2.116431 14 H 3.312945 3.142816 3.367328 2.089401 1.076274 15 H 2.403594 3.283559 3.513624 2.710407 2.129839 16 H 2.528284 3.414236 4.122600 3.366214 2.139684 6 7 8 9 10 6 C 0.000000 7 H 2.528107 0.000000 8 H 2.403991 1.800463 0.000000 9 H 3.311478 2.431477 3.050834 0.000000 10 H 4.091498 4.247391 3.770034 2.420327 0.000000 11 H 3.422856 3.752944 2.562665 3.043985 1.814511 12 H 2.704961 4.418394 3.371168 3.995704 2.960649 13 H 3.388477 4.956399 4.468386 3.726890 2.559918 14 H 2.127603 3.729768 4.045437 3.136766 3.726702 15 H 1.076522 2.994868 2.248358 4.044097 4.468368 16 H 1.075464 2.548096 2.995348 3.728307 4.955978 11 12 13 14 15 11 H 0.000000 12 H 2.137616 0.000000 13 H 2.960352 1.814507 0.000000 14 H 3.997072 3.044010 2.420807 0.000000 15 H 3.372745 2.561384 3.769405 3.050826 0.000000 16 H 4.419831 3.752175 4.247523 2.431829 1.800446 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5320527 3.7586574 2.3795824 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 228.8179012455 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.607007491 A.U. after 10 cycles Convg = 0.9704D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D+01 3.78D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.72D-01 2.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.73D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-05 1.40D-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 7.80D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-12 3.76D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-14 2.67D-08. Inverted reduced A of dimension 313 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 -0.023637248 -0.003741250 0.002359144 2 6 -0.000389227 0.005725150 -0.000984119 3 6 0.021411717 -0.001802115 -0.000628480 4 6 -0.021422069 -0.001763798 -0.000616934 5 6 0.000386251 0.005711060 -0.000930130 6 6 0.023625831 -0.003773087 0.002385811 7 1 -0.000220042 0.000182140 0.000197689 8 1 0.001101138 -0.000268629 -0.000356830 9 1 0.000245562 0.000222946 0.000010067 10 1 0.000404413 -0.000013688 -0.000063328 11 1 -0.001076905 -0.000297995 -0.000569610 12 1 0.001067107 -0.000287105 -0.000570032 13 1 -0.000393829 -0.000017876 -0.000071869 14 1 -0.000219311 0.000223054 0.000007518 15 1 -0.001109741 -0.000277746 -0.000360296 16 1 0.000226354 0.000178938 0.000191399 ------------------------------------------------------------------- Cartesian Forces: Max 0.023637248 RMS 0.006700692 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 0.58140 # 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 1.004551 -1.216633 0.192292 2 6 0 1.388601 0.017641 -0.407375 3 6 0 1.131564 1.198923 0.182635 4 6 0 -1.130845 1.199133 0.183450 5 6 0 -1.388912 0.018339 -0.407074 6 6 0 -1.004940 -1.216192 0.192174 7 1 0 1.270482 -2.121586 -0.326243 8 1 0 1.135990 -1.290608 1.259198 9 1 0 1.570536 0.006981 -1.467986 10 1 0 1.285853 2.125225 -0.336463 11 1 0 1.058085 1.271710 1.250456 12 1 0 -1.056270 1.270963 1.251257 13 1 0 -1.285345 2.125936 -0.334686 14 1 0 -1.572038 0.008164 -1.467475 15 1 0 -1.136158 -1.290213 1.259104 16 1 0 -1.271374 -2.121004 -0.326348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424965 0.000000 3 C 2.418912 1.345217 0.000000 4 C 3.224271 2.844751 2.262410 0.000000 5 C 2.759177 2.777513 2.845054 1.345211 0.000000 6 C 2.009491 2.758775 3.224518 2.418620 1.424991 7 H 1.076354 2.144021 3.362148 4.129569 3.414409 8 H 1.077514 2.133727 2.712337 3.534769 3.296200 9 H 2.138713 1.076155 2.082780 3.383184 3.143882 10 H 3.395103 2.111279 1.072988 2.639770 3.405631 11 H 2.704520 2.104836 1.072818 2.436223 3.210317 12 H 3.399489 3.209248 2.435931 1.072816 2.104704 13 H 4.085841 3.405904 2.639777 1.072985 2.111381 14 H 3.300571 3.144724 3.383820 2.082933 1.076146 15 H 2.392935 3.295761 3.535131 2.711809 2.133622 16 H 2.503340 3.414064 4.129781 3.361986 2.144089 6 7 8 9 10 6 C 0.000000 7 H 2.503206 0.000000 8 H 2.393253 1.795059 0.000000 9 H 3.299297 2.434011 3.051246 0.000000 10 H 4.085616 4.246852 3.773130 2.418336 0.000000 11 H 3.400836 3.747740 2.563517 3.041722 1.816226 12 H 2.703744 4.405868 3.371604 3.986483 2.955699 13 H 3.395000 4.957194 4.480637 3.732345 2.571199 14 H 2.138945 3.730707 4.056473 3.142575 3.732114 15 H 1.077514 2.999404 2.272148 4.055358 4.480758 16 H 1.076354 2.541857 2.999819 3.729358 4.956811 11 12 13 14 15 11 H 0.000000 12 H 2.114355 0.000000 13 H 2.955341 1.816223 0.000000 14 H 3.987636 3.041740 2.418752 0.000000 15 H 3.373163 2.562434 3.772599 3.051231 0.000000 16 H 4.407175 3.747072 4.246971 2.434322 1.795036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5277009 3.7590440 2.3786417 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 228.7985219923 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.611623525 A.U. after 11 cycles Convg = 0.3608D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 3.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.18D-01 2.23D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.71D-03 2.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.13D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-09 9.38D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-12 4.32D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-14 3.15D-08. Inverted reduced A of dimension 312 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 -0.031690388 -0.004495758 0.002892040 2 6 -0.000905786 0.006299609 -0.001561250 3 6 0.027656149 -0.001578693 -0.000498814 4 6 -0.027665686 -0.001546370 -0.000484117 5 6 0.000917185 0.006290023 -0.001515993 6 6 0.031675589 -0.004533933 0.002914773 7 1 -0.000535954 0.000210768 0.000225317 8 1 0.001192896 -0.000342610 -0.000419960 9 1 0.000412070 0.000219193 -0.000002665 10 1 0.000890432 0.000032391 -0.000031804 11 1 -0.001189556 -0.000336023 -0.000637664 12 1 0.001181551 -0.000325774 -0.000638643 13 1 -0.000883532 0.000030561 -0.000039964 14 1 -0.000394541 0.000217437 -0.000001835 15 1 -0.001202616 -0.000350588 -0.000419881 16 1 0.000542188 0.000209765 0.000220460 ------------------------------------------------------------------- Cartesian Forces: Max 0.031690388 RMS 0.008775668 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 0.87206 # 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 0.981494 -1.219688 0.194148 2 6 0 1.387796 0.021932 -0.408496 3 6 0 1.151365 1.197867 0.182174 4 6 0 -1.150652 1.198098 0.183000 5 6 0 -1.388096 0.022623 -0.408166 6 6 0 -0.981893 -1.219273 0.194044 7 1 0 1.264883 -2.120309 -0.324634 8 1 0 1.145375 -1.293562 1.257598 9 1 0 1.574397 0.008396 -1.468120 10 1 0 1.295118 2.125878 -0.336609 11 1 0 1.048606 1.269263 1.247193 12 1 0 -1.046851 1.268591 1.247977 13 1 0 -1.294561 2.126578 -0.334894 14 1 0 -1.575779 0.009565 -1.467597 15 1 0 -1.145618 -1.293230 1.257513 16 1 0 -1.265730 -2.119731 -0.324775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438708 0.000000 3 C 2.423545 1.337017 0.000000 4 C 3.223641 2.859537 2.302017 0.000000 5 C 2.742459 2.775892 2.859818 1.337011 0.000000 6 C 1.963387 2.742092 3.223894 2.423280 1.438738 7 H 1.077294 2.147402 3.358575 4.135738 3.411368 8 H 1.078536 2.136624 2.713631 3.554557 3.305388 9 H 2.150084 1.076014 2.077803 3.401099 3.146438 10 H 3.401893 2.107213 1.072849 2.666938 3.410050 11 H 2.703384 2.100521 1.072345 2.444239 3.198725 12 H 3.378797 3.197744 2.443990 1.072343 2.100403 13 H 4.081398 3.410278 2.666912 1.072846 2.107307 14 H 3.288176 3.147161 3.401634 2.077935 1.076006 15 H 2.379235 3.305060 3.555003 2.713175 2.136528 16 H 2.475757 3.411001 4.135915 3.358432 2.147466 6 7 8 9 10 6 C 0.000000 7 H 2.475660 0.000000 8 H 2.379482 1.789204 0.000000 9 H 3.287032 2.436133 3.051015 0.000000 10 H 4.081226 4.246311 3.775777 2.417031 0.000000 11 H 3.380068 3.742541 2.564672 3.039600 1.817412 12 H 2.702677 4.393388 3.372029 3.979474 2.954770 13 H 3.401803 4.958519 4.492959 3.741900 2.589680 14 H 2.150301 3.729890 4.065649 3.150175 3.741652 15 H 1.078536 2.999627 2.290993 4.064700 4.493185 16 H 1.077293 2.530612 2.999981 3.728603 4.958152 11 12 13 14 15 11 H 0.000000 12 H 2.095457 0.000000 13 H 2.954390 1.817410 0.000000 14 H 3.980492 3.039614 2.417405 0.000000 15 H 3.373588 2.563742 3.775319 3.050989 0.000000 16 H 4.394600 3.741949 4.246419 2.436405 1.789180 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5224111 3.7594734 2.3774930 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 228.7803934272 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.617184438 A.U. after 11 cycles Convg = 0.3457D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D+01 3.20D+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 1.94D-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 1.26D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-09 9.68D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-12 4.76D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 3.19D-08. Inverted reduced A of dimension 314 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 -0.036523789 -0.004485180 0.003041065 2 6 -0.001537914 0.005648087 -0.002038945 3 6 0.030963428 -0.000928084 -0.000126980 4 6 -0.030971099 -0.000896990 -0.000110293 5 6 0.001554557 0.005637733 -0.001998345 6 6 0.036507554 -0.004524822 0.003061990 7 1 -0.000954690 0.000231041 0.000213471 8 1 0.000994732 -0.000365617 -0.000498667 9 1 0.000569642 0.000135133 -0.000005530 10 1 0.001518724 0.000074191 0.000035482 11 1 -0.001046461 -0.000298790 -0.000653346 12 1 0.001039264 -0.000289540 -0.000654654 13 1 -0.001513278 0.000072814 0.000028439 14 1 -0.000556843 0.000133098 -0.000003905 15 1 -0.001003300 -0.000373127 -0.000498735 16 1 0.000959472 0.000230054 0.000208955 ------------------------------------------------------------------- Cartesian Forces: Max 0.036523789 RMS 0.009932623 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 1.16270 # 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 0.958134 -1.222306 0.195871 2 6 0 1.386650 0.025211 -0.409782 3 6 0 1.170966 1.197377 0.182046 4 6 0 -1.170257 1.197627 0.182883 5 6 0 -1.386939 0.025896 -0.409428 6 6 0 -0.958543 -1.221916 0.195779 7 1 0 1.256508 -2.118937 -0.323323 8 1 0 1.151857 -1.296306 1.255280 9 1 0 1.579011 0.008906 -1.468205 10 1 0 1.308539 2.126601 -0.336125 11 1 0 1.041572 1.267448 1.243876 12 1 0 -1.039866 1.266841 1.244645 13 1 0 -1.307946 2.127294 -0.334458 14 1 0 -1.580309 0.010058 -1.467667 15 1 0 -1.152159 -1.296028 1.255199 16 1 0 -1.257324 -2.118365 -0.323495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451461 0.000000 3 C 2.429064 1.330696 0.000000 4 C 3.222777 2.874645 2.341223 0.000000 5 C 2.724658 2.773589 2.874906 1.330691 0.000000 6 C 1.916676 2.724327 3.223037 2.428822 1.451494 7 H 1.078210 2.149833 3.355690 4.140656 3.405222 8 H 1.079514 2.138683 2.714894 3.572387 3.311337 9 H 2.161138 1.075885 2.074197 3.420179 3.149310 10 H 3.408956 2.104131 1.072794 2.697553 3.418178 11 H 2.702619 2.096858 1.071977 2.454133 3.189441 12 H 3.359729 3.188534 2.453919 1.071976 2.096751 13 H 4.078748 3.418373 2.697504 1.072790 2.104218 14 H 3.275633 3.149952 3.420642 2.074313 1.075877 15 H 2.362403 3.311100 3.572903 2.714499 2.138595 16 H 2.445591 3.404843 4.140809 3.355563 2.149892 6 7 8 9 10 6 C 0.000000 7 H 2.445519 0.000000 8 H 2.362596 1.783160 0.000000 9 H 3.274590 2.437720 3.050148 0.000000 10 H 4.078621 4.245876 3.778017 2.416484 0.000000 11 H 3.360937 3.737635 2.566150 3.037787 1.818191 12 H 2.701970 4.381250 3.372459 3.974981 2.958552 13 H 3.408876 4.960547 4.505434 3.755991 2.616486 14 H 2.161344 3.726885 4.072561 3.159320 3.755740 15 H 1.079514 2.995095 2.304016 4.071740 4.505745 16 H 1.078210 2.513832 2.995407 3.725645 4.960196 11 12 13 14 15 11 H 0.000000 12 H 2.081438 0.000000 13 H 2.958160 1.818190 0.000000 14 H 3.975896 3.037798 2.416822 0.000000 15 H 3.374017 2.565349 3.777619 3.050110 0.000000 16 H 4.382385 3.737107 4.245974 2.437956 1.783136 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5167555 3.7596792 2.3761703 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 228.7689152653 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.623213791 A.U. after 11 cycles Convg = 0.2994D-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= 4.70D-07 1.36D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-09 8.60D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-12 4.95D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-14 2.94D-08. Inverted reduced A of dimension 314 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 -0.038451346 -0.003891747 0.002868411 2 6 -0.002205113 0.004391603 -0.002293963 3 6 0.032120259 -0.000259410 0.000283245 4 6 -0.032126103 -0.000229713 0.000300270 5 6 0.002223032 0.004380832 -0.002256784 6 6 0.038434769 -0.003931394 0.002886810 7 1 -0.001374355 0.000236135 0.000172466 8 1 0.000628939 -0.000354738 -0.000556432 9 1 0.000688022 0.000002054 0.000005414 10 1 0.002189250 0.000094677 0.000117512 11 1 -0.000754031 -0.000206824 -0.000628336 12 1 0.000747608 -0.000198312 -0.000629350 13 1 -0.002184728 0.000093679 0.000111608 14 1 -0.000678021 -0.000000099 0.000007409 15 1 -0.000636183 -0.000361893 -0.000556521 16 1 0.001378002 0.000235150 0.000168240 ------------------------------------------------------------------- Cartesian Forces: Max 0.038451346 RMS 0.010351935 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 1.45334 # 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 0.934775 -1.224401 0.197409 2 6 0 1.385133 0.027565 -0.411143 3 6 0 1.190451 1.197290 0.182188 4 6 0 -1.189746 1.197558 0.183036 5 6 0 -1.385411 0.028243 -0.410768 6 6 0 -0.935193 -1.224035 0.197327 7 1 0 1.245492 -2.117510 -0.322364 8 1 0 1.155325 -1.298828 1.252431 9 1 0 1.584239 0.008390 -1.468161 10 1 0 1.326475 2.127284 -0.335036 11 1 0 1.037063 1.266417 1.240618 12 1 0 -1.035400 1.265867 1.241379 13 1 0 -1.325852 2.127971 -0.333407 14 1 0 -1.585472 0.009526 -1.467607 15 1 0 -1.155676 -1.298601 1.252354 16 1 0 -1.246284 -2.116944 -0.322565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463071 0.000000 3 C 2.435198 1.325971 0.000000 4 C 3.221751 2.889971 2.380197 0.000000 5 C 2.705967 2.770544 2.890213 1.325966 0.000000 6 C 1.869968 2.705670 3.222019 2.434977 1.463105 7 H 1.079052 2.151448 3.353431 4.144332 3.396134 8 H 1.080395 2.140002 2.716111 3.588162 3.314014 9 H 2.171566 1.075778 2.071764 3.440285 3.152348 10 H 3.416244 2.101917 1.072806 2.732060 3.430166 11 H 2.702392 2.093853 1.071718 2.466151 3.182535 12 H 3.342589 3.181698 2.465969 1.071717 2.093755 13 H 4.078063 3.430333 2.731993 1.072803 2.101996 14 H 3.262897 3.152924 3.440691 2.071869 1.075771 15 H 2.342733 3.313856 3.588737 2.715771 2.139922 16 H 2.413301 3.395750 4.144466 3.353319 2.151502 6 7 8 9 10 6 C 0.000000 7 H 2.413248 0.000000 8 H 2.342884 1.777175 0.000000 9 H 3.261941 2.438657 3.048673 0.000000 10 H 4.077977 4.245586 3.779893 2.416636 0.000000 11 H 3.343741 3.733272 2.567996 3.036366 1.818664 12 H 2.701796 4.369783 3.372990 3.973080 2.967419 13 H 3.416173 4.963471 4.518193 3.774774 2.652328 14 H 2.171759 3.721589 4.077053 3.169711 3.774527 15 H 1.080396 2.985960 2.311000 4.076341 4.518580 16 H 1.079051 2.491776 2.986244 3.720389 4.963136 11 12 13 14 15 11 H 0.000000 12 H 2.072464 0.000000 13 H 2.967018 1.818662 0.000000 14 H 3.973908 3.036375 2.416944 0.000000 15 H 3.374545 2.567311 3.779549 3.048624 0.000000 16 H 4.370852 3.732801 4.245674 2.438861 1.777151 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5113989 3.7591665 2.3746306 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 228.7688830606 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.629354140 A.U. after 11 cycles Convg = 0.2420D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D+01 2.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.89D-01 1.86D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-03 2.14D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.99D-05 1.55D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-07 1.37D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-09 8.31D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-12 4.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-14 2.68D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 57.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037947119 -0.002962023 0.002481336 2 6 -0.002814907 0.003021470 -0.002310737 3 6 0.031879868 0.000194254 0.000612359 4 6 -0.031884238 0.000222410 0.000628904 5 6 0.002832273 0.003010588 -0.002276418 6 6 0.037930948 -0.003000377 0.002497023 7 1 -0.001697475 0.000232295 0.000117255 8 1 0.000224603 -0.000323847 -0.000577213 9 1 0.000757014 -0.000146984 0.000029679 10 1 0.002814073 0.000080942 0.000195022 11 1 -0.000408131 -0.000084231 -0.000577244 12 1 0.000402426 -0.000076328 -0.000577834 13 1 -0.002810207 0.000080332 0.000190145 14 1 -0.000748850 -0.000149132 0.000031815 15 1 -0.000230474 -0.000330690 -0.000577363 16 1 0.001700196 0.000231322 0.000113270 ------------------------------------------------------------------- Cartesian Forces: Max 0.037947119 RMS 0.010218793 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 1.74399 # 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 0.911773 -1.225923 0.198724 2 6 0 1.383239 0.029126 -0.412500 3 6 0 1.209987 1.197432 0.182538 4 6 0 -1.209284 1.197717 0.183395 5 6 0 -1.383507 0.029797 -0.412104 6 6 0 -0.912201 -1.225580 0.198650 7 1 0 1.232321 -2.116017 -0.321781 8 1 0 1.155997 -1.301122 1.249242 9 1 0 1.589947 0.006802 -1.467913 10 1 0 1.349156 2.127743 -0.333405 11 1 0 1.035039 1.266282 1.237479 12 1 0 -1.033415 1.265788 1.238233 13 1 0 -1.348506 2.128426 -0.331809 14 1 0 -1.591125 0.007923 -1.467341 15 1 0 -1.156387 -1.300945 1.249166 16 1 0 -1.233096 -2.115456 -0.322011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473439 0.000000 3 C 2.441689 1.322507 0.000000 4 C 3.220738 2.905491 2.419272 0.000000 5 C 2.686681 2.766747 2.905716 1.322502 0.000000 6 C 1.823974 2.686417 3.221014 2.441487 1.473473 7 H 1.079788 2.152357 3.351682 4.146984 3.384558 8 H 1.081152 2.140697 2.717268 3.602052 3.313684 9 H 2.181102 1.075696 2.070255 3.461328 3.155422 10 H 3.423674 2.100384 1.072867 2.770857 3.446015 11 H 2.702830 2.091465 1.071563 2.480480 3.177953 12 H 3.327606 3.177180 2.480327 1.071562 2.091376 13 H 4.079459 3.446158 2.770774 1.072864 2.100456 14 H 3.250022 3.155944 3.461684 2.070349 1.075690 15 H 2.320850 3.313597 3.602681 2.716979 2.140626 16 H 2.379684 3.384174 4.147102 3.351585 2.152406 6 7 8 9 10 6 C 0.000000 7 H 2.379644 0.000000 8 H 2.320968 1.771438 0.000000 9 H 3.249145 2.438826 3.046622 0.000000 10 H 4.079411 4.245384 3.781428 2.417329 0.000000 11 H 3.328706 3.729632 2.570279 3.035351 1.818917 12 H 2.702284 4.359336 3.373822 3.973701 2.981553 13 H 3.423610 4.967501 4.531452 3.798227 2.697662 14 H 2.181283 3.714199 4.079228 3.181072 3.797986 15 H 1.081152 2.972902 2.312384 4.078611 4.531907 16 H 1.079788 2.465418 2.973170 3.713037 4.967182 11 12 13 14 15 11 H 0.000000 12 H 2.068455 0.000000 13 H 2.981148 1.818917 0.000000 14 H 3.974450 3.035358 2.417609 0.000000 15 H 3.375372 2.569700 3.781134 3.046563 0.000000 16 H 4.360343 3.729215 4.245463 2.438997 1.771415 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5069827 3.7571533 2.3727097 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 228.7815828481 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.635342964 A.U. after 11 cycles Convg = 0.2002D-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 7.48D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.22D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-14 2.44D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 56.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.035449941 -0.001908588 0.001984170 2 6 -0.003274278 0.001808955 -0.002138357 3 6 0.030797003 0.000373371 0.000824645 4 6 -0.030800317 0.000399892 0.000840256 5 6 0.003290158 0.001798280 -0.002106577 6 6 0.035434783 -0.001944568 0.001997075 7 1 -0.001859425 0.000228185 0.000060083 8 1 -0.000121533 -0.000280485 -0.000561334 9 1 0.000778471 -0.000285169 0.000062394 10 1 0.003331842 0.000027490 0.000255879 11 1 -0.000070436 0.000047484 -0.000514630 12 1 0.000065395 0.000054824 -0.000514789 13 1 -0.003328481 0.000027266 0.000251874 14 1 -0.000771610 -0.000287203 0.000064520 15 1 0.000116940 -0.000287011 -0.000561532 16 1 0.001861430 0.000227276 0.000056322 ------------------------------------------------------------------- Cartesian Forces: Max 0.035449941 RMS 0.009677740 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 2.03464 # 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 0.889548 -1.226848 0.199796 2 6 0 1.380998 0.030035 -0.413795 3 6 0 1.229835 1.197642 0.183043 4 6 0 -1.229134 1.197945 0.183911 5 6 0 -1.381256 0.030700 -0.413379 6 6 0 -0.889986 -1.226528 0.199730 7 1 0 1.217746 -2.114397 -0.321575 8 1 0 1.154350 -1.303166 1.245876 9 1 0 1.596027 0.004151 -1.467401 10 1 0 1.376796 2.127737 -0.331321 11 1 0 1.035439 1.267128 1.234469 12 1 0 -1.033853 1.266689 1.235221 13 1 0 -1.376121 2.128419 -0.329752 14 1 0 -1.597155 0.005257 -1.466812 15 1 0 -1.154773 -1.303038 1.245801 16 1 0 -1.218507 -2.113843 -0.321833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482489 0.000000 3 C 2.448312 1.319990 0.000000 4 C 3.220044 2.921310 2.458969 0.000000 5 C 2.667201 2.762254 2.921518 1.319984 0.000000 6 C 1.779534 2.666970 3.220329 2.448130 1.482522 7 H 1.080410 2.152614 3.350282 4.149018 3.371154 8 H 1.081771 2.140865 2.718336 3.614460 3.310834 9 H 2.189525 1.075636 2.069416 3.483319 3.158462 10 H 3.431143 2.099327 1.072961 2.814400 3.465711 11 H 2.704025 2.089637 1.071500 2.497348 3.175622 12 H 3.315012 3.174912 2.497223 1.071500 2.089556 13 H 4.083075 3.465831 2.814305 1.072958 2.099392 14 H 3.237184 3.158932 3.483630 2.069500 1.075630 15 H 2.297646 3.310812 3.615136 2.718097 2.140801 16 H 2.345795 3.370771 4.149122 3.350198 2.152657 6 7 8 9 10 6 C 0.000000 7 H 2.345763 0.000000 8 H 2.297739 1.766075 0.000000 9 H 3.236380 2.438086 3.044016 0.000000 10 H 4.083064 4.245126 3.782609 2.418338 0.000000 11 H 3.316062 3.726824 2.573068 3.034711 1.819030 12 H 2.703529 4.350294 3.375278 3.976737 3.001113 13 H 3.431086 4.972897 4.545510 3.826281 2.752918 14 H 2.189691 3.705155 4.079391 3.193182 3.826048 15 H 1.081772 2.956995 2.309123 4.078861 4.546028 16 H 1.080409 2.436254 2.957256 3.704029 4.972595 11 12 13 14 15 11 H 0.000000 12 H 2.069292 0.000000 13 H 3.000706 1.819029 0.000000 14 H 3.977410 3.034716 2.418590 0.000000 15 H 3.376819 2.572593 3.782362 3.043946 0.000000 16 H 4.351243 3.726462 4.245197 2.438225 1.766053 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5040644 3.7525067 2.3700871 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 228.8024668076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.640982717 A.U. after 11 cycles Convg = 0.1922D-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. 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 2.58D-08. Inverted reduced A of dimension 313 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 -0.031334794 -0.000889009 0.001460410 2 6 -0.003497700 0.000865171 -0.001849777 3 6 0.029224205 0.000318623 0.000929552 4 6 -0.029226821 0.000343435 0.000944033 5 6 0.003511591 0.000855043 -0.001820367 6 6 0.031321143 -0.000921739 0.001470569 7 1 -0.001835876 0.000228252 0.000008967 8 1 -0.000354426 -0.000227376 -0.000515435 9 1 0.000759397 -0.000394132 0.000096338 10 1 0.003704992 -0.000063409 0.000295158 11 1 0.000229256 0.000171841 -0.000449817 12 1 -0.000233684 0.000178614 -0.000449595 13 1 -0.003702053 -0.000063268 0.000291865 14 1 -0.000753540 -0.000395957 0.000098353 15 1 0.000350944 -0.000233553 -0.000515673 16 1 0.001837368 0.000227463 0.000005418 ------------------------------------------------------------------- Cartesian Forces: Max 0.031334794 RMS 0.008837931 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 2.32527 # 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 0.868630 -1.227172 0.200619 2 6 0 1.378484 0.030425 -0.414995 3 6 0 1.250343 1.197786 0.183673 4 6 0 -1.249644 1.198106 0.184551 5 6 0 -1.378734 0.031083 -0.414559 6 6 0 -0.869077 -1.226874 0.200559 7 1 0 1.202703 -2.112568 -0.321731 8 1 0 1.151041 -1.304897 1.242478 9 1 0 1.602401 0.000491 -1.466597 10 1 0 1.409662 2.126976 -0.328876 11 1 0 1.038286 1.269028 1.231579 12 1 0 -1.036735 1.268645 1.232332 13 1 0 -1.408963 2.127660 -0.327333 14 1 0 -1.603482 0.001582 -1.465990 15 1 0 -1.151491 -1.304822 1.242402 16 1 0 -1.203452 -2.112020 -0.322019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490128 0.000000 3 C 2.454875 1.318163 0.000000 4 C 3.220142 2.937685 2.499988 0.000000 5 C 2.648073 2.757218 2.937877 1.318158 0.000000 6 C 1.737707 2.647875 3.220435 2.454713 1.490160 7 H 1.080916 2.152212 3.349051 4.151010 3.356735 8 H 1.082252 2.140569 2.719256 3.625952 3.306112 9 H 2.196630 1.075593 2.069021 3.506384 3.161468 10 H 3.438516 2.098551 1.073072 2.863270 3.489306 11 H 2.706044 2.088319 1.071519 2.517126 3.175573 12 H 3.305140 3.174926 2.517029 1.071518 2.088246 13 H 4.089139 3.489404 2.863163 1.073069 2.098609 14 H 3.224710 3.161889 3.506652 2.069095 1.075587 15 H 2.274253 3.306149 3.626673 2.719068 2.140514 16 H 2.312927 3.356354 4.151102 3.348981 2.152249 6 7 8 9 10 6 C 0.000000 7 H 2.312901 0.000000 8 H 2.274326 1.761179 0.000000 9 H 3.223978 2.436286 3.040863 0.000000 10 H 4.089164 4.244599 3.783358 2.419400 0.000000 11 H 3.306140 3.724915 2.576417 3.034397 1.819070 12 H 2.705601 4.343131 3.377808 3.982143 3.026377 13 H 3.438465 4.979996 4.560743 3.858897 2.818626 14 H 2.196779 3.695082 4.078000 3.205883 3.858674 15 H 1.082252 2.939591 2.302532 4.077552 4.561322 16 H 1.080915 2.406155 2.939853 3.693991 4.979709 11 12 13 14 15 11 H 0.000000 12 H 2.075021 0.000000 13 H 3.025968 1.819070 0.000000 14 H 3.982742 3.034401 2.419625 0.000000 15 H 3.379340 2.576043 3.783158 3.040785 0.000000 16 H 4.344023 3.724606 4.244661 2.436392 1.761159 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5031023 3.7436696 2.3662551 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 228.8191579305 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.646125960 A.U. after 11 cycles Convg = 0.1995D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.53D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-01 1.62D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.52D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.60D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-07 1.28D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-09 7.42D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-12 4.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-14 2.52D-08. Inverted reduced A of dimension 313 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 -0.025982542 -0.000013144 0.000972012 2 6 -0.003411284 0.000216985 -0.001517125 3 6 0.027362355 0.000108894 0.000950545 4 6 -0.027364538 0.000131916 0.000963869 5 6 0.003422915 0.000207777 -0.001490038 6 6 0.025970789 -0.000041965 0.000979535 7 1 -0.001639574 0.000230545 -0.000031184 8 1 -0.000456364 -0.000165650 -0.000446574 9 1 0.000708138 -0.000462586 0.000123680 10 1 0.003910939 -0.000183400 0.000313355 11 1 0.000482528 0.000276506 -0.000386681 12 1 -0.000486389 0.000282676 -0.000386152 13 1 -0.003908384 -0.000182927 0.000310632 14 1 -0.000703127 -0.000464118 0.000125513 15 1 0.000453796 -0.000171434 -0.000446854 16 1 0.001640739 0.000229925 -0.000034533 ------------------------------------------------------------------- Cartesian Forces: Max 0.027364538 RMS 0.007797430 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 2.61587 # 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 0.849719 -1.226907 0.201195 2 6 0 1.375859 0.030422 -0.416092 3 6 0 1.271911 1.197748 0.184408 4 6 0 -1.271214 1.198086 0.185296 5 6 0 -1.376100 0.031072 -0.415635 6 6 0 -0.850175 -1.226631 0.201140 7 1 0 1.188271 -2.110458 -0.322218 8 1 0 1.146851 -1.306207 1.239193 9 1 0 1.608999 -0.004071 -1.465514 10 1 0 1.448001 2.125133 -0.326170 11 1 0 1.043763 1.272033 1.228808 12 1 0 -1.042247 1.271707 1.229565 13 1 0 -1.447280 2.125821 -0.324649 14 1 0 -1.610035 -0.002993 -1.464889 15 1 0 -1.147323 -1.306186 1.239115 16 1 0 -1.189010 -2.109915 -0.322537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496242 0.000000 3 C 2.461195 1.316836 0.000000 4 C 3.221677 2.955014 2.543125 0.000000 5 C 2.630069 2.751960 2.955190 1.316830 0.000000 6 C 1.699895 2.629902 3.221978 2.461052 1.496270 7 H 1.081314 2.151131 3.347819 4.153685 3.342286 8 H 1.082597 2.139857 2.719927 3.637200 3.300311 9 H 2.202215 1.075561 2.068874 3.530720 3.164537 10 H 3.445610 2.097881 1.073192 2.918072 3.516908 11 H 2.708938 2.087482 1.071607 2.540374 3.178036 12 H 3.298508 3.177454 2.540305 1.071608 2.087418 13 H 4.097987 3.516984 2.917954 1.073189 2.097931 14 H 3.213128 3.164910 3.530945 2.068938 1.075556 15 H 2.252053 3.300406 3.637964 2.719791 2.139812 16 H 2.282634 3.341908 4.153764 3.347764 2.151161 6 7 8 9 10 6 C 0.000000 7 H 2.282612 0.000000 8 H 2.252110 1.756855 0.000000 9 H 3.212464 2.433311 3.037199 0.000000 10 H 4.098047 4.243548 3.783537 2.420235 0.000000 11 H 3.299458 3.723951 2.580321 3.034354 1.819106 12 H 2.708549 4.338465 3.381994 3.990008 3.057774 13 H 3.445565 4.989207 4.577546 3.896005 2.895281 14 H 2.202346 3.684782 4.075640 3.219034 3.895791 15 H 1.082598 2.922262 2.294174 4.075271 4.578184 16 H 1.081313 2.377281 2.922532 3.683725 4.988935 11 12 13 14 15 11 H 0.000000 12 H 2.086010 0.000000 13 H 3.057364 1.819105 0.000000 14 H 3.990531 3.034358 2.420431 0.000000 15 H 3.383515 2.580051 3.783385 3.037113 0.000000 16 H 4.339300 3.723698 4.243602 2.433382 1.756837 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5044457 3.7286381 2.3605057 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 228.8097498974 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.650678678 A.U. after 11 cycles Convg = 0.2147D-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 2.47D-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 -0.019904640 0.000646634 0.000564163 2 6 -0.002962631 -0.000147376 -0.001200954 3 6 0.025318029 -0.000171734 0.000909601 4 6 -0.025319949 -0.000150609 0.000921847 5 6 0.002971894 -0.000155279 -0.001176250 6 6 0.019895069 0.000622107 0.000569213 7 1 -0.001315769 0.000228394 -0.000056769 8 1 -0.000440132 -0.000097880 -0.000361381 9 1 0.000633349 -0.000484717 0.000137042 10 1 0.003935686 -0.000318607 0.000314189 11 1 0.000691529 0.000351277 -0.000325192 12 1 -0.000694856 0.000356790 -0.000324433 13 1 -0.003933504 -0.000317848 0.000311925 14 1 -0.000629116 -0.000485893 0.000138643 15 1 0.000438279 -0.000103227 -0.000361714 16 1 0.001316763 0.000227968 -0.000059929 ------------------------------------------------------------------- Cartesian Forces: Max 0.025319949 RMS 0.006670991 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 2.90638 # 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 0.833675 -1.226094 0.201542 2 6 0 1.373420 0.030156 -0.417100 3 6 0 1.294866 1.197436 0.185237 4 6 0 -1.294170 1.197793 0.186137 5 6 0 -1.373653 0.030799 -0.416621 6 6 0 -0.834138 -1.225839 0.201491 7 1 0 1.175607 -2.108063 -0.322959 8 1 0 1.142627 -1.306938 1.236195 9 1 0 1.615721 -0.009319 -1.464242 10 1 0 1.491707 2.121891 -0.323316 11 1 0 1.052224 1.276121 1.226198 12 1 0 -1.050742 1.275852 1.226962 13 1 0 -1.490963 2.122586 -0.321816 14 1 0 -1.616713 -0.008252 -1.463599 15 1 0 -1.143117 -1.306974 1.236115 16 1 0 -1.176335 -2.107524 -0.323313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500735 0.000000 3 C 2.467075 1.315873 0.000000 4 C 3.225398 2.973770 2.589037 0.000000 5 C 2.614230 2.747072 2.973931 1.315868 0.000000 6 C 1.667813 2.614094 3.225706 2.466953 1.500759 7 H 1.081615 2.149412 3.346462 4.157844 3.328998 8 H 1.082818 2.138800 2.720216 3.648874 3.294390 9 H 2.206122 1.075535 2.068813 3.556450 3.167881 10 H 3.452171 2.097175 1.073308 2.979029 3.548472 11 H 2.712704 2.087109 1.071759 2.567768 3.183482 12 H 3.295793 3.182964 2.567726 1.071759 2.087054 13 H 4.109927 3.548525 2.978901 1.073306 2.097217 14 H 3.203159 3.168206 3.556632 2.068866 1.075530 15 H 2.232619 3.294539 3.649681 2.720134 2.138765 16 H 2.256664 3.328622 4.157910 3.346423 2.149434 6 7 8 9 10 6 C 0.000000 7 H 2.256644 0.000000 8 H 2.232665 1.753241 0.000000 9 H 3.202561 2.429188 3.033149 0.000000 10 H 4.110021 4.241748 3.782961 2.420567 0.000000 11 H 3.296694 3.723951 2.584659 3.034527 1.819194 12 H 2.712373 4.337024 3.388474 4.000534 3.095674 13 H 3.452132 5.000898 4.596175 3.937212 2.982671 14 H 2.206233 3.675229 4.073012 3.232434 3.937008 15 H 1.082819 2.906705 2.285744 4.072716 4.596872 16 H 1.081613 2.351942 2.906990 3.674202 5.000640 11 12 13 14 15 11 H 0.000000 12 H 2.102967 0.000000 13 H 3.095263 1.819194 0.000000 14 H 4.000981 3.034529 2.420733 0.000000 15 H 3.389985 2.584494 3.782859 3.033055 0.000000 16 H 4.337801 3.723757 4.241794 2.429223 1.753225 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5082746 3.7052190 2.3520110 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 228.7434531867 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.654615149 A.U. after 11 cycles Convg = 0.2253D-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 2.43D-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 -0.013849153 0.001056569 0.000267211 2 6 -0.002151907 -0.000266972 -0.000944696 3 6 0.023156177 -0.000448968 0.000824527 4 6 -0.023157926 -0.000429856 0.000835849 5 6 0.002158849 -0.000273223 -0.000922511 6 6 0.013841897 0.001036365 0.000270006 7 1 -0.000937460 0.000214759 -0.000064781 8 1 -0.000343879 -0.000029939 -0.000268570 9 1 0.000544853 -0.000460945 0.000130872 10 1 0.003776518 -0.000447983 0.000302200 11 1 0.000860041 0.000387204 -0.000263417 12 1 -0.000862857 0.000392005 -0.000262511 13 1 -0.003774718 -0.000447001 0.000300327 14 1 -0.000541380 -0.000461733 0.000132221 15 1 0.000342551 -0.000034804 -0.000268969 16 1 0.000938396 0.000214523 -0.000067757 ------------------------------------------------------------------- Cartesian Forces: Max 0.023157926 RMS 0.005600385 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 = 0.29038 NET REACTION COORDINATE UP TO THIS POINT = 3.19677 # 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 0.821236 -1.224820 0.201703 2 6 0 1.371617 0.029772 -0.418054 3 6 0 1.319265 1.196786 0.186144 4 6 0 -1.318571 1.197164 0.187056 5 6 0 -1.371844 0.030410 -0.417552 6 6 0 -0.821706 -1.224585 0.201654 7 1 0 1.165675 -2.105493 -0.323791 8 1 0 1.139124 -1.306929 1.233671 9 1 0 1.622398 -0.014878 -1.462968 10 1 0 1.539756 2.117080 -0.320454 11 1 0 1.064056 1.281074 1.223867 12 1 0 -1.062607 1.280864 1.224642 13 1 0 -1.538989 2.117786 -0.318973 14 1 0 -1.623349 -0.013819 -1.462307 15 1 0 -1.139629 -1.307026 1.233586 16 1 0 -1.166392 -2.104955 -0.324182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503668 0.000000 3 C 2.472337 1.315188 0.000000 4 C 3.231871 2.994341 2.637836 0.000000 5 C 2.601668 2.743462 2.994487 1.315183 0.000000 6 C 1.642942 2.601560 3.232187 2.472237 1.503689 7 H 1.081835 2.147243 3.344947 4.164131 3.318113 8 H 1.082937 2.137526 2.719991 3.661441 3.289373 9 H 2.208382 1.075514 2.068718 3.583423 3.171818 10 H 3.457921 2.096343 1.073406 3.045298 3.583439 11 H 2.717219 2.087164 1.071963 2.599794 3.192495 12 H 3.297532 3.192042 2.599781 1.071964 2.087119 13 H 4.124897 3.583469 3.045160 1.073403 2.096377 14 H 3.195535 3.172095 3.583564 2.068760 1.075510 15 H 2.217325 3.289575 3.662290 2.719965 2.137502 16 H 2.236483 3.317735 4.164183 3.344924 2.147257 6 7 8 9 10 6 C 0.000000 7 H 2.236465 0.000000 8 H 2.217362 1.750456 0.000000 9 H 3.194996 2.424251 3.028996 0.000000 10 H 4.125024 4.239112 3.781488 2.420209 0.000000 11 H 3.298385 3.724836 2.589109 3.034851 1.819375 12 H 2.716949 4.339389 3.397701 4.013907 3.139884 13 H 3.457888 5.015109 4.616456 3.981375 3.078745 14 H 2.208472 3.667420 4.070833 3.245746 3.981179 15 H 1.082938 2.894374 2.278753 4.070607 4.617212 16 H 1.081834 2.332068 2.894677 3.666416 5.014861 11 12 13 14 15 11 H 0.000000 12 H 2.126663 0.000000 13 H 3.139472 1.819375 0.000000 14 H 4.014277 3.034852 2.420345 0.000000 15 H 3.399203 2.589051 3.781437 3.028895 0.000000 16 H 4.340109 3.724701 4.239151 2.424250 1.750442 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5144792 3.6718916 2.3401227 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 228.5889694139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.657983744 A.U. after 10 cycles Convg = 0.9806D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.07D-03 2.12D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-07 1.10D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-09 6.77D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.47D-12 3.68D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 2.39D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008698152 0.001237942 0.000090024 2 6 -0.001082825 -0.000216698 -0.000767299 3 6 0.020943357 -0.000672020 0.000714160 4 6 -0.020944968 -0.000655014 0.000724758 5 6 0.001087673 -0.000221097 -0.000747806 6 6 0.008693138 0.001221694 0.000090833 7 1 -0.000589799 0.000187880 -0.000054546 8 1 -0.000222057 0.000029779 -0.000180921 9 1 0.000454233 -0.000401265 0.000104499 10 1 0.003456693 -0.000543258 0.000280097 11 1 0.000987538 0.000379299 -0.000200126 12 1 -0.000989859 0.000383353 -0.000199155 13 1 -0.003455284 -0.000542142 0.000278597 14 1 -0.000451510 -0.000401683 0.000105610 15 1 0.000221084 0.000025432 -0.000181390 16 1 0.000590737 0.000187799 -0.000057335 ------------------------------------------------------------------- Cartesian Forces: Max 0.020944968 RMS 0.004712026 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 = 0.29031 NET REACTION COORDINATE UP TO THIS POINT = 3.48707 # 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 0.812512 -1.223205 0.201743 2 6 0 1.370941 0.029405 -0.419004 3 6 0 1.344801 1.195786 0.187099 4 6 0 -1.344109 1.196185 0.188024 5 6 0 -1.371163 0.030038 -0.418479 6 6 0 -0.812988 -1.222989 0.201693 7 1 0 1.158780 -2.102937 -0.324465 8 1 0 1.136712 -1.306103 1.231741 9 1 0 1.628825 -0.020288 -1.461946 10 1 0 1.590067 2.110842 -0.317721 11 1 0 1.079423 1.286414 1.221985 12 1 0 -1.078006 1.286261 1.222773 13 1 0 -1.589280 2.111562 -0.316256 14 1 0 -1.629739 -0.019234 -1.461266 15 1 0 -1.137231 -1.306262 1.231649 16 1 0 -1.159482 -2.102400 -0.324898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505390 0.000000 3 C 2.476906 1.314720 0.000000 4 C 3.241088 3.016845 2.688911 0.000000 5 C 2.593016 2.742104 3.016977 1.314716 0.000000 6 C 1.625500 2.592932 3.241410 2.476828 1.505407 7 H 1.082000 2.144954 3.343332 4.172685 3.310443 8 H 1.082993 2.136212 2.719196 3.674951 3.286021 9 H 2.209351 1.075500 2.068539 3.611169 3.176677 10 H 3.462702 2.095390 1.073465 3.114766 3.620605 11 H 2.722191 2.087558 1.072207 2.636422 3.205460 12 H 3.303631 3.205068 2.636437 1.072208 2.087522 13 H 4.142173 3.620614 3.114618 1.073463 2.095416 14 H 3.190570 3.176910 3.611269 2.068571 1.075497 15 H 2.206604 3.286272 3.675842 2.719226 2.136199 16 H 2.222408 3.310059 4.172721 3.343327 2.144960 6 7 8 9 10 6 C 0.000000 7 H 2.222391 0.000000 8 H 2.206634 1.748488 0.000000 9 H 3.190083 2.419138 3.025135 0.000000 10 H 4.142330 4.235798 3.779137 2.419187 0.000000 11 H 3.304439 3.726326 2.593168 3.035258 1.819652 12 H 2.721980 4.345551 3.409605 4.030101 3.189305 13 H 3.462677 5.031292 4.637646 4.026610 3.179348 14 H 2.209422 3.661963 4.069591 3.258563 4.026421 15 H 1.082994 2.885801 2.273943 4.069428 4.638459 16 H 1.081998 2.318263 2.886126 3.660973 5.031052 11 12 13 14 15 11 H 0.000000 12 H 2.157429 0.000000 13 H 3.188892 1.819652 0.000000 14 H 4.030398 3.035258 2.419292 0.000000 15 H 3.411102 2.593215 3.779138 3.025029 0.000000 16 H 4.346217 3.726251 4.235832 2.419102 1.748476 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5226476 3.6289136 2.3247973 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 228.3312575123 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.660879083 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= 4.27D-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 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005033047 0.001272378 0.000011431 2 6 0.000030120 -0.000098693 -0.000658941 3 6 0.018760890 -0.000828210 0.000601035 4 6 -0.018762354 -0.000813337 0.000611104 5 6 -0.000026986 -0.000101278 -0.000642261 6 6 0.005029982 0.001259454 0.000010558 7 1 -0.000334327 0.000153825 -0.000030638 8 1 -0.000122903 0.000074716 -0.000110972 9 1 0.000371676 -0.000325274 0.000065190 10 1 0.003036111 -0.000580984 0.000248594 11 1 0.001069679 0.000332285 -0.000137462 12 1 -0.001071522 0.000335599 -0.000136491 13 1 -0.003035082 -0.000579838 0.000247491 14 1 -0.000369665 -0.000325386 0.000066106 15 1 0.000122151 0.000070896 -0.000111506 16 1 0.000335277 0.000153846 -0.000033239 ------------------------------------------------------------------- Cartesian Forces: Max 0.018762354 RMS 0.004039901 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 = 0.29037 NET REACTION COORDINATE UP TO THIS POINT = 3.77744 # 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 0.806822 -1.221337 0.201730 2 6 0 1.371687 0.029127 -0.419993 3 6 0 1.371025 1.194452 0.188071 4 6 0 -1.370335 1.194871 0.189011 5 6 0 -1.371906 0.029757 -0.419446 6 6 0 -0.807301 -1.221138 0.201678 7 1 0 1.154402 -2.100554 -0.324747 8 1 0 1.135251 -1.304493 1.230396 9 1 0 1.634843 -0.025213 -1.461384 10 1 0 1.640375 2.103592 -0.315200 11 1 0 1.098163 1.291535 1.220702 12 1 0 -1.096774 1.291435 1.221507 13 1 0 -1.639572 2.104327 -0.313746 14 1 0 -1.635727 -0.024159 -1.460688 15 1 0 -1.135782 -1.304716 1.230294 16 1 0 -1.155088 -2.100017 -0.325224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506410 0.000000 3 C 2.480835 1.314429 0.000000 4 C 3.252420 3.041140 2.741360 0.000000 5 C 2.588040 2.743593 3.041259 1.314425 0.000000 6 C 1.614124 2.587977 3.252747 2.480780 1.506424 7 H 1.082134 2.142855 3.341702 4.183070 3.305969 8 H 1.083021 2.135001 2.717859 3.689074 3.284515 9 H 2.209588 1.075500 2.068305 3.639163 3.182640 10 H 3.466580 2.094416 1.073483 3.185024 3.658619 11 H 2.727216 2.088150 1.072476 2.677165 3.222329 12 H 3.313253 3.221994 2.677204 1.072478 2.088122 13 H 4.160601 3.658610 3.184868 1.073481 2.094435 14 H 3.187933 3.182833 3.639227 2.068327 1.075497 15 H 2.199684 3.284811 3.690006 2.717945 2.134998 16 H 2.213335 3.305575 4.183090 3.341714 2.142854 6 7 8 9 10 6 C 0.000000 7 H 2.213318 0.000000 8 H 2.199708 1.747155 0.000000 9 H 3.187488 2.414500 3.021892 0.000000 10 H 4.160782 4.232151 3.776117 2.417763 0.000000 11 H 3.314020 3.727982 2.596312 3.035694 1.820006 12 H 2.727062 4.354800 3.423573 4.048851 3.242383 13 H 3.466562 5.048509 4.658763 4.071094 3.279947 14 H 2.209640 3.658771 4.069338 3.270571 4.070910 15 H 1.083022 2.880357 2.271032 4.069229 4.659631 16 H 1.082132 2.309490 2.880705 3.657784 5.048270 11 12 13 14 15 11 H 0.000000 12 H 2.194936 0.000000 13 H 3.241967 1.820007 0.000000 14 H 4.049081 3.035693 2.417839 0.000000 15 H 3.425072 2.596459 3.776167 3.021781 0.000000 16 H 4.355416 3.727965 4.232182 2.414431 1.747145 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5323428 3.5783037 2.3066633 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 227.9805446440 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.663394065 A.U. after 10 cycles Convg = 0.8489D-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 6.84D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-12 3.30D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-14 2.25D-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 -0.002809524 0.001256762 -0.000008619 2 6 0.000962485 0.000005935 -0.000593151 3 6 0.016681287 -0.000936198 0.000502400 4 6 -0.016682576 -0.000923417 0.000512099 5 6 -0.000960631 0.000004906 -0.000579274 6 6 0.002807974 0.001246486 -0.000010888 7 1 -0.000180871 0.000121617 -0.000001926 8 1 -0.000064994 0.000104251 -0.000062980 9 1 0.000300826 -0.000252566 0.000024787 10 1 0.002590524 -0.000562159 0.000210584 11 1 0.001105309 0.000261331 -0.000080754 12 1 -0.001106704 0.000263957 -0.000079819 13 1 -0.002589837 -0.000561072 0.000209907 14 1 -0.000299449 -0.000252459 0.000025553 15 1 0.000064369 0.000100936 -0.000063571 16 1 0.000181811 0.000121691 -0.000004348 ------------------------------------------------------------------- Cartesian Forces: Max 0.016682576 RMS 0.003527990 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 4.06795 # 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 0.803179 -1.219224 0.201712 2 6 0 1.373860 0.028942 -0.421051 3 6 0 1.397588 1.192797 0.189042 4 6 0 -1.396901 1.193237 0.189998 5 6 0 -1.374076 0.029572 -0.420483 6 6 0 -0.803660 -1.219041 0.201655 7 1 0 1.151657 -2.098391 -0.324499 8 1 0 1.134337 -1.302180 1.229539 9 1 0 1.640347 -0.029543 -1.461384 10 1 0 1.689164 2.095780 -0.312908 11 1 0 1.119918 1.295927 1.220095 12 1 0 -1.118552 1.295874 1.220919 13 1 0 -1.688348 2.096533 -0.311460 14 1 0 -1.641208 -0.028485 -1.460673 15 1 0 -1.134880 -1.302465 1.229425 16 1 0 -1.152325 -2.097851 -0.325024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507126 0.000000 3 C 2.484216 1.314280 0.000000 4 C 3.265035 3.066932 2.794489 0.000000 5 C 2.585935 2.747936 3.067040 1.314277 0.000000 6 C 1.606839 2.585888 3.265366 2.484181 1.507138 7 H 1.082252 2.141085 3.340078 4.194600 3.304054 8 H 1.083040 2.133941 2.716034 3.703365 3.284551 9 H 2.209543 1.075514 2.068079 3.667032 3.189626 10 H 3.469734 2.093545 1.073475 3.254426 3.696515 11 H 2.731925 2.088803 1.072757 2.721401 3.242709 12 H 3.325290 3.242422 2.721463 1.072759 2.088783 13 H 4.179151 3.696493 3.254265 1.073474 2.093557 14 H 3.186913 3.189788 3.667066 2.068092 1.075511 15 H 2.195267 3.284888 3.704338 2.716172 2.133948 16 H 2.207585 3.303646 4.194602 3.340108 2.141078 6 7 8 9 10 6 C 0.000000 7 H 2.207569 0.000000 8 H 2.195288 1.746221 0.000000 9 H 3.186499 2.410697 3.019390 0.000000 10 H 4.179352 4.228489 3.772679 2.416273 0.000000 11 H 3.326024 3.729366 2.598164 3.036124 1.820413 12 H 2.731822 4.366143 3.438818 4.069767 3.297839 13 H 3.469725 5.065885 4.679047 4.113725 3.377512 14 H 2.209581 3.657253 4.069790 3.281556 4.113544 15 H 1.083041 2.876880 2.269218 4.069726 4.679966 16 H 1.082250 2.303982 2.877252 3.656259 5.065644 11 12 13 14 15 11 H 0.000000 12 H 2.238471 0.000000 13 H 3.297422 1.820414 0.000000 14 H 4.069939 3.036121 2.416323 0.000000 15 H 3.440326 2.598403 3.772776 3.019275 0.000000 16 H 4.366716 3.729403 4.228518 2.410598 1.746212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5433967 3.5226441 2.2866365 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 227.5628780245 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.665595519 A.U. after 10 cycles Convg = 0.7768D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-03 1.90D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-07 9.20D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.92D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-12 3.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 2.16D-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 -0.001591849 0.001244259 -0.000002848 2 6 0.001592938 0.000070728 -0.000548150 3 6 0.014749960 -0.001017412 0.000423095 4 6 -0.014751037 -0.001006630 0.000432538 5 6 -0.001591982 0.000070892 -0.000536914 6 6 0.001591358 0.001236035 -0.000006277 7 1 -0.000101830 0.000096692 0.000023931 8 1 -0.000039804 0.000122306 -0.000032754 9 1 0.000238702 -0.000192511 -0.000008494 10 1 0.002176197 -0.000509618 0.000171887 11 1 0.001100812 0.000183958 -0.000034478 12 1 -0.001101802 0.000185979 -0.000033586 13 1 -0.002175794 -0.000508644 0.000171632 14 1 -0.000237853 -0.000192263 -0.000007851 15 1 0.000039245 0.000119438 -0.000033395 16 1 0.000102738 0.000096790 0.000021663 ------------------------------------------------------------------- Cartesian Forces: Max 0.014751037 RMS 0.003109759 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 4.35857 # 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 0.800775 -1.216832 0.201717 2 6 0 1.377237 0.028826 -0.422196 3 6 0 1.424289 1.190813 0.190007 4 6 0 -1.423603 1.191272 0.190981 5 6 0 -1.377453 0.029457 -0.421610 6 6 0 -0.801256 -1.216663 0.201653 7 1 0 1.149799 -2.096400 -0.323688 8 1 0 1.133620 -1.299219 1.229064 9 1 0 1.645199 -0.033296 -1.461967 10 1 0 1.735788 2.087720 -0.310828 11 1 0 1.144307 1.299270 1.220179 12 1 0 -1.142959 1.299258 1.221024 13 1 0 -1.734965 2.088492 -0.309378 14 1 0 -1.646044 -0.032231 -1.461242 15 1 0 -1.134176 -1.299565 1.228935 16 1 0 -1.150446 -2.095857 -0.324263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507727 0.000000 3 C 2.487099 1.314238 0.000000 4 C 3.278253 3.093860 2.847892 0.000000 5 C 2.585817 2.754690 3.093958 1.314234 0.000000 6 C 1.602032 2.585781 3.278586 2.487083 1.507738 7 H 1.082361 2.139630 3.338412 4.206669 3.303915 8 H 1.083059 2.133006 2.713740 3.717465 3.285664 9 H 2.209446 1.075540 2.067912 3.694502 3.197296 10 H 3.472322 2.092846 1.073457 3.322226 3.733763 11 H 2.736064 2.089421 1.073036 2.768587 3.266063 12 H 3.338832 3.265816 2.768667 1.073038 2.089408 13 H 4.197185 3.733732 3.322062 1.073456 2.092853 14 H 3.186791 3.197433 3.694510 2.067917 1.075538 15 H 2.192272 3.286039 3.718480 2.713924 2.133022 16 H 2.203770 3.303490 4.206653 3.338459 2.139618 6 7 8 9 10 6 C 0.000000 7 H 2.203755 0.000000 8 H 2.192290 1.745509 0.000000 9 H 3.186398 2.407799 3.017602 0.000000 10 H 4.197401 4.224974 3.768982 2.414960 0.000000 11 H 3.339540 3.730164 2.598526 3.036533 1.820848 12 H 2.736007 4.378739 3.454700 4.092427 3.354911 13 H 3.472321 5.082851 4.698102 4.154028 3.470753 14 H 2.209471 3.656714 4.070570 3.291243 4.153846 15 H 1.083059 2.874391 2.267796 4.070542 4.699071 16 H 1.082360 2.300244 2.874790 3.655702 5.082602 11 12 13 14 15 11 H 0.000000 12 H 2.287266 0.000000 13 H 3.354492 1.820849 0.000000 14 H 4.092551 3.036529 2.414987 0.000000 15 H 3.456226 2.598849 3.769122 3.017482 0.000000 16 H 4.379278 3.730251 4.225004 2.407673 1.745500 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5558851 3.4641533 2.2655623 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 227.1059810265 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.667528799 A.U. after 10 cycles Convg = 0.7055D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-01 1.53D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.34D-05 1.04D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.93D-07 9.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-09 6.91D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-12 3.05D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-14 2.11D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000945779 0.001238101 0.000013992 2 6 0.001914957 0.000106865 -0.000514377 3 6 0.012989974 -0.001080187 0.000360356 4 6 -0.012990799 -0.001071268 0.000369630 5 6 -0.001914609 0.000107861 -0.000505501 6 6 0.000945943 0.001231416 0.000009578 7 1 -0.000064155 0.000079544 0.000043706 8 1 -0.000031427 0.000133166 -0.000014047 9 1 0.000180302 -0.000144781 -0.000032951 10 1 0.001818013 -0.000446716 0.000137005 11 1 0.001067631 0.000112249 0.000000111 12 1 -0.001068272 0.000113757 0.000000968 13 1 -0.001817823 -0.000445874 0.000137130 14 1 -0.000179864 -0.000144445 -0.000032418 15 1 0.000030890 0.000130664 -0.000014735 16 1 0.000065020 0.000079648 0.000041555 ------------------------------------------------------------------- Cartesian Forces: Max 0.012990799 RMS 0.002747419 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 4.64925 # 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 0.799104 -1.214130 0.201769 2 6 0 1.381491 0.028762 -0.423447 3 6 0 1.451019 1.188484 0.190970 4 6 0 -1.450335 1.188961 0.191964 5 6 0 -1.381707 0.029396 -0.422844 6 6 0 -0.799584 -1.213975 0.201694 7 1 0 1.148376 -2.094504 -0.322332 8 1 0 1.132911 -1.295630 1.228896 9 1 0 1.649163 -0.036498 -1.463134 10 1 0 1.780148 2.079568 -0.308943 11 1 0 1.171026 1.301412 1.220937 12 1 0 -1.169690 1.301434 1.221805 13 1 0 -1.779320 2.080359 -0.307482 14 1 0 -1.650002 -0.035425 -1.462396 15 1 0 -1.133480 -1.296038 1.228748 16 1 0 -1.149001 -2.093958 -0.322962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508261 0.000000 3 C 2.489511 1.314267 0.000000 4 C 3.291643 3.121543 2.901354 0.000000 5 C 2.586974 2.763198 3.121632 1.314263 0.000000 6 C 1.598688 2.586945 3.291980 2.489512 1.508272 7 H 1.082465 2.138417 3.336627 4.218879 3.304902 8 H 1.083078 2.132145 2.710960 3.731162 3.287436 9 H 2.209371 1.075573 2.067826 3.721289 3.205108 10 H 3.474439 2.092330 1.073439 3.388231 3.770080 11 H 2.739522 2.089960 1.073304 2.818326 3.291881 12 H 3.353309 3.291667 2.818420 1.073305 2.089952 13 H 4.214412 3.770043 3.388066 1.073438 2.092332 14 H 3.186991 3.205228 3.721277 2.067824 1.075571 15 H 2.190040 3.287845 3.732220 2.711187 2.132169 16 H 2.201034 3.304456 4.218845 3.336691 2.138401 6 7 8 9 10 6 C 0.000000 7 H 2.201019 0.000000 8 H 2.190056 1.744920 0.000000 9 H 3.186607 2.405744 3.016447 0.000000 10 H 4.214640 4.221634 3.765080 2.413929 0.000000 11 H 3.354002 3.730206 2.597333 3.036916 1.821288 12 H 2.739504 4.392059 3.470844 4.116417 3.413243 13 H 3.474446 5.099128 4.715808 4.191792 3.559469 14 H 2.209386 3.656566 4.071335 3.299165 4.191608 15 H 1.083079 2.872328 2.266391 4.071335 4.716825 16 H 1.082463 2.297378 2.872753 3.655524 5.098866 11 12 13 14 15 11 H 0.000000 12 H 2.340715 0.000000 13 H 3.412823 1.821289 0.000000 14 H 4.116504 3.036911 2.413937 0.000000 15 H 3.472399 2.597733 3.765258 3.016321 0.000000 16 H 4.392571 3.730337 4.221666 2.405592 1.744912 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5699290 3.4044557 2.2440836 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 226.6318212193 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.669227939 A.U. after 10 cycles Convg = 0.5856D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.22D-01 1.52D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-03 1.85D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.17D-05 1.00D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-09 6.80D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-12 3.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 2.06D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000592810 0.001222293 0.000037862 2 6 0.001985474 0.000133575 -0.000488508 3 6 0.011410060 -0.001124499 0.000309395 4 6 -0.011410595 -0.001117271 0.000318568 5 6 -0.001985533 0.000135100 -0.000481646 6 6 0.000593302 0.001216698 0.000032586 7 1 -0.000045489 0.000068123 0.000057459 8 1 -0.000028793 0.000139359 -0.000002182 9 1 0.000121949 -0.000105475 -0.000050207 10 1 0.001518520 -0.000386324 0.000107237 11 1 0.001017919 0.000051336 0.000024118 12 1 -0.001018279 0.000052419 0.000024959 13 1 -0.001518472 -0.000385610 0.000107678 14 1 -0.000121809 -0.000105081 -0.000049783 15 1 0.000028243 0.000137135 -0.000002917 16 1 0.000046312 0.000068221 0.000055381 ------------------------------------------------------------------- Cartesian Forces: Max 0.011410595 RMS 0.002425135 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 = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 4.93995 # 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 0.797881 -1.211120 0.201896 2 6 0 1.386263 0.028760 -0.424825 3 6 0 1.477730 1.185796 0.191934 4 6 0 -1.477047 1.186289 0.192951 5 6 0 -1.386479 0.029398 -0.424206 6 6 0 -0.798359 -1.210977 0.201807 7 1 0 1.147179 -2.092641 -0.320462 8 1 0 1.132151 -1.291418 1.228986 9 1 0 1.651894 -0.039126 -1.464906 10 1 0 1.822359 2.071389 -0.307253 11 1 0 1.199903 1.302293 1.222350 12 1 0 -1.198574 1.302342 1.223244 13 1 0 -1.821530 2.072199 -0.305773 14 1 0 -1.652731 -0.038040 -1.464157 15 1 0 -1.132738 -1.291889 1.228815 16 1 0 -1.147780 -2.092091 -0.321152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508732 0.000000 3 C 2.491485 1.314340 0.000000 4 C 3.304987 3.149613 2.954777 0.000000 5 C 2.588883 2.772743 3.149696 1.314337 0.000000 6 C 1.596240 2.588858 3.305329 2.491501 1.508743 7 H 1.082565 2.137380 3.334660 4.231020 3.306544 8 H 1.083097 2.131321 2.707672 3.744371 3.289544 9 H 2.209329 1.075610 2.067821 3.747052 3.212392 10 H 3.476155 2.091970 1.073421 3.452490 3.805267 11 H 2.742297 2.090407 1.073554 2.870398 3.319757 12 H 3.368453 3.319567 2.870503 1.073555 2.090404 13 H 4.230747 3.805227 3.452324 1.073421 2.091969 14 H 3.187059 3.212500 3.747025 2.067813 1.075609 15 H 2.188236 3.289985 3.745476 2.707937 2.131352 16 H 2.198928 3.306074 4.230969 3.334740 2.137361 6 7 8 9 10 6 C 0.000000 7 H 2.198912 0.000000 8 H 2.188250 1.744412 0.000000 9 H 3.186676 2.404457 3.015862 0.000000 10 H 4.230985 4.218435 3.760969 2.413192 0.000000 11 H 3.369138 3.729427 2.594604 3.037276 1.821715 12 H 2.742313 4.405848 3.487105 4.141359 3.472735 13 H 3.476171 5.114621 4.732192 4.226814 3.643890 14 H 2.209336 3.656353 4.071799 3.304625 4.226626 15 H 1.083098 2.870450 2.264890 4.071820 4.733259 16 H 1.082563 2.294959 2.870904 3.655271 5.114341 11 12 13 14 15 11 H 0.000000 12 H 2.398477 0.000000 13 H 3.472316 1.821716 0.000000 14 H 4.141417 3.037269 2.413184 0.000000 15 H 3.488701 2.595072 3.761181 3.015730 0.000000 16 H 4.406343 3.729600 4.218470 2.404279 1.744405 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5855635 3.3446849 2.2226507 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 226.1555253644 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.670721272 A.U. after 10 cycles Convg = 0.5445D-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. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-12 2.95D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 2.00D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000388192 0.001185498 0.000067277 2 6 0.001877722 0.000163586 -0.000467691 3 6 0.010008588 -0.001150420 0.000265741 4 6 -0.010008804 -0.001144693 0.000274874 5 6 -0.001878044 0.000165403 -0.000462478 6 6 0.000388760 0.001180603 0.000061222 7 1 -0.000034543 0.000060196 0.000066331 8 1 -0.000026925 0.000141950 0.000005629 9 1 0.000062157 -0.000071089 -0.000061981 10 1 0.001270395 -0.000332575 0.000081777 11 1 0.000961692 0.000001616 0.000039265 12 1 -0.000961839 0.000002353 0.000040111 13 1 -0.001270419 -0.000331969 0.000082462 14 1 -0.000062215 -0.000070653 -0.000061666 15 1 0.000026333 0.000139913 0.000004848 16 1 0.000035334 0.000060280 0.000064280 ------------------------------------------------------------------- Cartesian Forces: Max 0.010008804 RMS 0.002136864 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 = 0.29072 NET REACTION COORDINATE UP TO THIS POINT = 5.23067 # 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 0.796949 -1.207830 0.202129 2 6 0 1.391205 0.028846 -0.426348 3 6 0 1.504401 1.182741 0.192898 4 6 0 -1.503717 1.183248 0.193940 5 6 0 -1.391422 0.029490 -0.425717 6 6 0 -0.797426 -1.207701 0.202022 7 1 0 1.146131 -2.090767 -0.318111 8 1 0 1.131355 -1.286592 1.229314 9 1 0 1.652944 -0.041095 -1.467321 10 1 0 1.862560 2.063211 -0.305791 11 1 0 1.230905 1.301886 1.224408 12 1 0 -1.229577 1.301955 1.225331 13 1 0 -1.861731 2.064040 -0.304283 14 1 0 -1.653785 -0.039994 -1.466563 15 1 0 -1.131962 -1.287130 1.229114 16 1 0 -1.146705 -2.090213 -0.318870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509137 0.000000 3 C 2.493071 1.314439 0.000000 4 C 3.318190 3.177731 3.008118 0.000000 5 C 2.591162 2.782627 3.177808 1.314436 0.000000 6 C 1.594374 2.591139 3.318539 2.493100 1.509149 7 H 1.082661 2.136478 3.332467 4.243002 3.308511 8 H 1.083116 2.130521 2.703873 3.757088 3.291748 9 H 2.209313 1.075650 2.067889 3.771381 3.218398 10 H 3.477531 2.091734 1.073404 3.515094 3.839115 11 H 2.744458 2.090771 1.073783 2.924738 3.349404 12 H 3.384194 3.349231 2.924853 1.073784 2.090771 13 H 4.246195 3.839076 3.514928 1.073404 2.091729 14 H 3.186608 3.218500 3.771342 2.067876 1.075649 15 H 2.186706 3.292221 3.758246 2.704173 2.130557 16 H 2.197231 3.308012 4.242934 3.332563 2.136455 6 7 8 9 10 6 C 0.000000 7 H 2.197216 0.000000 8 H 2.186721 1.743972 0.000000 9 H 3.186218 2.403892 3.015818 0.000000 10 H 4.246442 4.215324 3.756647 2.412716 0.000000 11 H 3.384882 3.727821 2.590397 3.037618 1.822118 12 H 2.744502 4.420041 3.503511 4.166903 3.533434 13 H 3.477554 5.129313 4.747339 4.258778 3.724291 14 H 2.209313 3.655700 4.071702 3.306728 4.258584 15 H 1.083117 2.868701 2.263317 4.071740 4.748461 16 H 1.082659 2.292836 2.869187 3.654566 5.129013 11 12 13 14 15 11 H 0.000000 12 H 2.460481 0.000000 13 H 3.533012 1.822118 0.000000 14 H 4.166941 3.037610 2.412695 0.000000 15 H 3.505163 2.590927 3.756889 3.015679 0.000000 16 H 4.420528 3.728032 4.215364 2.403690 1.743965 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6027236 3.2856490 2.2015797 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 225.6871514328 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.672033899 A.U. after 10 cycles Convg = 0.4319D-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. 22 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 1.92D-08. Inverted reduced A of dimension 313 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 -0.000262789 0.001126624 0.000100392 2 6 0.001657608 0.000201664 -0.000448725 3 6 0.008776797 -0.001161031 0.000226114 4 6 -0.008776681 -0.001156614 0.000235269 5 6 -0.001658081 0.000203609 -0.000444822 6 6 0.000263246 0.001122101 0.000093609 7 1 -0.000026659 0.000054277 0.000071435 8 1 -0.000024341 0.000141451 0.000010908 9 1 0.000001268 -0.000039471 -0.000068852 10 1 0.001064440 -0.000285533 0.000059342 11 1 0.000905794 -0.000038693 0.000046727 12 1 -0.000905794 -0.000038238 0.000047598 13 1 -0.001064479 -0.000285009 0.000060205 14 1 -0.000001439 -0.000038996 -0.000068645 15 1 0.000023682 0.000139520 0.000010080 16 1 0.000027429 0.000054339 0.000069366 ------------------------------------------------------------------- Cartesian Forces: Max 0.008776797 RMS 0.001880123 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 = 0.29072 NET REACTION COORDINATE UP TO THIS POINT = 5.52139 # 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 0.796216 -1.204310 0.202503 2 6 0 1.395990 0.029065 -0.428031 3 6 0 1.531015 1.179314 0.193854 4 6 0 -1.530330 1.179834 0.194926 5 6 0 -1.396210 0.029715 -0.427390 6 6 0 -0.796692 -1.204195 0.202373 7 1 0 1.145219 -2.088856 -0.315314 8 1 0 1.130560 -1.281180 1.229868 9 1 0 1.651805 -0.042276 -1.470426 10 1 0 1.900826 2.055059 -0.304617 11 1 0 1.264096 1.300159 1.227105 12 1 0 -1.262765 1.300240 1.228063 13 1 0 -1.899998 2.055907 -0.303072 14 1 0 -1.652654 -0.041156 -1.469661 15 1 0 -1.131194 -1.281791 1.229633 16 1 0 -1.145762 -2.088297 -0.316153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509476 0.000000 3 C 2.494327 1.314551 0.000000 4 C 3.331218 3.205572 3.061344 0.000000 5 C 2.593514 2.792201 3.205646 1.314549 0.000000 6 C 1.592907 2.593491 3.331577 2.494368 1.509489 7 H 1.082755 2.135692 3.330019 4.254790 3.310554 8 H 1.083132 2.129748 2.699578 3.769354 3.293861 9 H 2.209309 1.075694 2.068018 3.793802 3.222345 10 H 3.478623 2.091588 1.073388 3.576086 3.871374 11 H 2.746103 2.091065 1.073991 2.981389 3.380622 12 H 3.400580 3.380460 2.981512 1.073992 2.091068 13 H 4.260773 3.871336 3.575919 1.073388 2.091581 14 H 3.185282 3.222445 3.793754 2.068001 1.075693 15 H 2.185385 3.294368 3.770575 2.699912 2.129790 16 H 2.195840 3.310021 4.254706 3.330130 2.135666 6 7 8 9 10 6 C 0.000000 7 H 2.195824 0.000000 8 H 2.185400 1.743601 0.000000 9 H 3.184878 2.404038 3.016317 0.000000 10 H 4.261030 4.212254 3.752126 2.412454 0.000000 11 H 3.401280 3.725400 2.584792 3.037947 1.822491 12 H 2.746172 4.434678 3.520190 4.192721 3.595437 13 H 3.478653 5.143205 4.761338 4.287236 3.800824 14 H 2.209305 3.654269 4.070798 3.304460 4.287034 15 H 1.083133 2.867102 2.261755 4.070848 4.762525 16 H 1.082753 2.290982 2.867623 3.653071 5.142881 11 12 13 14 15 11 H 0.000000 12 H 2.526861 0.000000 13 H 3.595009 1.822491 0.000000 14 H 4.192743 3.037938 2.412422 0.000000 15 H 3.521915 2.585382 3.752396 3.016170 0.000000 16 H 4.435165 3.725650 4.212300 2.403811 1.743593 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6212848 3.2279616 2.1811093 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 225.2338161887 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.673188898 A.U. after 9 cycles Convg = 0.8943D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D-01 1.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-03 1.78D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-05 9.19D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 8.11D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.98D-10 6.04D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-12 2.79D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.62D-15 1.85D-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 -0.000183173 0.001051111 0.000134951 2 6 0.001377062 0.000247715 -0.000429189 3 6 0.007702331 -0.001161179 0.000188621 4 6 -0.007701894 -0.001157894 0.000197867 5 6 -0.001377595 0.000249690 -0.000426301 6 6 0.000183392 0.001046701 0.000127460 7 1 -0.000020199 0.000049561 0.000073662 8 1 -0.000020936 0.000138385 0.000014475 9 1 -0.000059174 -0.000009557 -0.000070266 10 1 0.000892878 -0.000244234 0.000039166 11 1 0.000854054 -0.000071900 0.000046758 12 1 -0.000853969 -0.000071679 0.000047671 13 1 -0.000892893 -0.000243763 0.000040156 14 1 0.000058961 -0.000009041 -0.000070161 15 1 0.000020190 0.000136489 0.000013598 16 1 0.000020963 0.000049595 0.000071532 ------------------------------------------------------------------- Cartesian Forces: Max 0.007702331 RMS 0.001653639 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 = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 5.81210 # 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 0.795621 -1.200613 0.203051 2 6 0 1.400325 0.029463 -0.429876 3 6 0 1.557543 1.175514 0.194786 4 6 0 -1.556856 1.176044 0.195893 5 6 0 -1.400547 0.030120 -0.429225 6 6 0 -0.796098 -1.200515 0.202891 7 1 0 1.144454 -2.086888 -0.312113 8 1 0 1.129818 -1.275227 1.230644 9 1 0 1.647968 -0.042511 -1.474249 10 1 0 1.937161 2.046965 -0.303805 11 1 0 1.299582 1.297062 1.230423 12 1 0 -1.298246 1.297148 1.231422 13 1 0 -1.936331 2.047833 -0.302214 14 1 0 -1.648826 -0.041367 -1.473480 15 1 0 -1.130486 -1.275920 1.230366 16 1 0 -1.144962 -2.086324 -0.313044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509752 0.000000 3 C 2.495310 1.314668 0.000000 4 C 3.344054 3.232824 3.114399 0.000000 5 C 2.595695 2.800872 3.232896 1.314665 0.000000 6 C 1.591719 2.595672 3.344429 2.495362 1.509766 7 H 1.082849 2.135013 3.327290 4.266364 3.312472 8 H 1.083145 2.129018 2.694825 3.781224 3.295731 9 H 2.209305 1.075743 2.068197 3.813810 3.223475 10 H 3.479480 2.091507 1.073373 3.635430 3.901754 11 H 2.747335 2.091303 1.074180 3.040418 3.413250 12 H 3.417694 3.413095 3.040549 1.074181 2.091309 13 H 4.274490 3.901716 3.635259 1.073373 2.091497 14 H 3.182755 3.223577 3.813753 2.068176 1.075742 15 H 2.184248 3.296275 3.782520 2.695191 2.129065 16 H 2.194698 3.311901 4.266265 3.327419 2.134985 6 7 8 9 10 6 C 0.000000 7 H 2.194681 0.000000 8 H 2.184264 1.743304 0.000000 9 H 3.182331 2.404903 3.017368 0.000000 10 H 4.274759 4.209180 3.747438 2.412360 0.000000 11 H 3.418419 3.722177 2.577884 3.038269 1.822833 12 H 2.747425 4.449829 3.537316 4.218473 3.658825 13 H 3.479516 5.156283 4.774270 4.311660 3.873492 14 H 2.209296 3.651758 4.068852 3.296794 4.311446 15 H 1.083146 2.865705 2.260304 4.068912 4.775532 16 H 1.082846 2.289416 2.866265 3.650483 5.155933 11 12 13 14 15 11 H 0.000000 12 H 2.597828 0.000000 13 H 3.658384 1.822833 0.000000 14 H 4.218483 3.038260 2.412318 0.000000 15 H 3.539134 2.578531 3.747736 3.017214 0.000000 16 H 4.450325 3.722466 4.209233 2.404650 1.743296 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6411059 3.1721203 2.1614357 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 224.8011505476 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.674207934 A.U. after 9 cycles Convg = 0.8925D-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. 22 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= 9.11D-15 1.76D-08. Inverted reduced A of dimension 313 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 -0.000131891 0.000966480 0.000168673 2 6 0.001074955 0.000299554 -0.000407900 3 6 0.006771947 -0.001155565 0.000152498 4 6 -0.006771221 -0.001153251 0.000161923 5 6 -0.001075462 0.000301526 -0.000405792 6 6 0.000131798 0.000961992 0.000160467 7 1 -0.000014676 0.000045622 0.000073712 8 1 -0.000016992 0.000133365 0.000016784 9 1 -0.000117013 0.000018995 -0.000064986 10 1 0.000749898 -0.000207882 0.000021213 11 1 0.000808022 -0.000100028 0.000038890 12 1 -0.000807907 -0.000100005 0.000039850 13 1 -0.000749862 -0.000207437 0.000022296 14 1 0.000116816 0.000019562 -0.000064970 15 1 0.000016143 0.000131448 0.000015858 16 1 0.000015445 0.000045624 0.000071482 ------------------------------------------------------------------- Cartesian Forces: Max 0.006771947 RMS 0.001456481 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 6.10279 # 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 0.795123 -1.196796 0.203800 2 6 0 1.403953 0.030090 -0.431871 3 6 0 1.583935 1.171341 0.195669 4 6 0 -1.583244 1.171878 0.196815 5 6 0 -1.404178 0.030755 -0.431214 6 6 0 -0.795601 -1.196717 0.203605 7 1 0 1.143851 -2.084850 -0.308559 8 1 0 1.129176 -1.268796 1.231636 9 1 0 1.640992 -0.041638 -1.478776 10 1 0 1.971516 2.038972 -0.303426 11 1 0 1.337439 1.292539 1.234312 12 1 0 -1.336095 1.292621 1.235358 13 1 0 -1.970683 2.039861 -0.301778 14 1 0 -1.641858 -0.040464 -1.478007 15 1 0 -1.129888 -1.269585 1.231305 16 1 0 -1.144319 -2.084282 -0.309600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509967 0.000000 3 C 2.496070 1.314783 0.000000 4 C 3.356679 3.259183 3.167179 0.000000 5 C 2.597508 2.808131 3.259254 1.314780 0.000000 6 C 1.590724 2.597484 3.357075 2.496131 1.509983 7 H 1.082942 2.134439 3.324259 4.277701 3.314103 8 H 1.083154 2.128348 2.689666 3.792752 3.297239 9 H 2.209286 1.075799 2.068414 3.830917 3.221131 10 H 3.480140 2.091467 1.073358 3.693022 3.929959 11 H 2.748245 2.091499 1.074351 3.101830 3.447106 12 H 3.435608 3.446955 3.101974 1.074352 2.091507 13 H 4.287335 3.929920 3.692843 1.073358 2.091456 14 H 3.178751 3.221234 3.830849 2.068390 1.075798 15 H 2.183285 3.297827 3.794140 2.690064 2.128400 16 H 2.193774 3.313489 4.277586 3.324408 2.134408 6 7 8 9 10 6 C 0.000000 7 H 2.193756 0.000000 8 H 2.183303 1.743090 0.000000 9 H 3.178301 2.406506 3.018974 0.000000 10 H 4.287622 4.206063 3.742631 2.412392 0.000000 11 H 3.436366 3.718156 2.569790 3.038588 1.823144 12 H 2.748354 4.465548 3.555058 4.243797 3.723599 13 H 3.480182 5.168521 4.786198 4.331530 3.942199 14 H 2.209274 3.647917 4.065661 3.282851 4.331301 15 H 1.083155 2.864565 2.259064 4.065731 4.787552 16 H 1.082938 2.288170 2.865171 3.646549 5.168141 11 12 13 14 15 11 H 0.000000 12 H 2.673535 0.000000 13 H 3.723135 1.823144 0.000000 14 H 4.243794 3.038577 2.412341 0.000000 15 H 3.556992 2.570493 3.742955 3.018812 0.000000 16 H 4.466062 3.718487 4.206126 2.406224 1.743081 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6620582 3.1185393 2.1427234 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 224.3939335978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.675111392 A.U. after 10 cycles Convg = 0.5158D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-05 9.40D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-10 5.32D-06. 22 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= 8.64D-15 1.68D-08. Inverted reduced A of dimension 313 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 -0.000099104 0.000879638 0.000199349 2 6 0.000779721 0.000354192 -0.000384508 3 6 0.005972733 -0.001147390 0.000117625 4 6 -0.005971777 -0.001145911 0.000127333 5 6 -0.000780120 0.000356185 -0.000383001 6 6 0.000098667 0.000874945 0.000190392 7 1 -0.000009981 0.000042272 0.000072143 8 1 -0.000012830 0.000127017 0.000018107 9 1 -0.000169792 0.000046014 -0.000051724 10 1 0.000631344 -0.000176174 0.000005967 11 1 0.000767550 -0.000124413 0.000022526 12 1 -0.000767456 -0.000124566 0.000023530 13 1 -0.000631243 -0.000175732 0.000007127 14 1 0.000169659 0.000046648 -0.000051774 15 1 0.000011864 0.000125036 0.000017128 16 1 0.000010766 0.000042238 0.000069779 ------------------------------------------------------------------- Cartesian Forces: Max 0.005972733 RMS 0.001287574 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 6.39347 # 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 0.794689 -1.192913 0.204768 2 6 0 1.406681 0.030987 -0.433988 3 6 0 1.610118 1.166801 0.196469 4 6 0 -1.609421 1.167343 0.197662 5 6 0 -1.406908 0.031662 -0.433325 6 6 0 -0.795170 -1.192857 0.204530 7 1 0 1.143423 -2.082729 -0.304719 8 1 0 1.128677 -1.261977 1.232832 9 1 0 1.630597 -0.039519 -1.483926 10 1 0 2.003848 2.031124 -0.303526 11 1 0 1.377642 1.286546 1.238665 12 1 0 -1.376291 1.286613 1.239767 13 1 0 -2.003006 2.032035 -0.301810 14 1 0 -1.631470 -0.038306 -1.483160 15 1 0 -1.129444 -1.262876 1.232438 16 1 0 -1.143844 -2.082156 -0.305891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510124 0.000000 3 C 2.496646 1.314890 0.000000 4 C 3.369066 3.284381 3.219540 0.000000 5 C 2.598803 2.813590 3.284453 1.314887 0.000000 6 C 1.589859 2.598778 3.369489 2.496717 1.510142 7 H 1.083035 2.133966 3.320909 4.288765 3.315325 8 H 1.083159 2.127753 2.684174 3.803991 3.298299 9 H 2.209241 1.075862 2.068660 3.844733 3.214851 10 H 3.480638 2.091453 1.073346 3.748736 3.955750 11 H 2.748908 2.091659 1.074502 3.165508 3.481954 12 H 3.454335 3.481809 3.165670 1.074503 2.091669 13 H 4.299303 3.955708 3.748543 1.073346 2.091440 14 H 3.173085 3.214954 3.844650 2.068633 1.075861 15 H 2.182496 3.298938 3.805491 2.684605 2.127811 16 H 2.193043 3.314659 4.288635 3.321080 2.133933 6 7 8 9 10 6 C 0.000000 7 H 2.193023 0.000000 8 H 2.182515 1.742962 0.000000 9 H 3.172604 2.408854 3.021109 0.000000 10 H 4.299613 4.202870 3.737757 2.412513 0.000000 11 H 3.455138 3.713342 2.560661 3.038903 1.823426 12 H 2.749034 4.481837 3.573545 4.268315 3.789643 13 H 3.480685 5.179894 4.797194 4.346470 4.006854 14 H 2.209227 3.642584 4.061083 3.262067 4.346219 15 H 1.083161 2.863727 2.258121 4.061165 4.798660 16 H 1.083031 2.287267 2.864387 3.641107 5.179483 11 12 13 14 15 11 H 0.000000 12 H 2.753934 0.000000 13 H 3.789141 1.823426 0.000000 14 H 4.268292 3.038891 2.412455 0.000000 15 H 3.575621 2.561422 3.738109 3.020939 0.000000 16 H 4.482376 3.713718 4.202945 2.408540 1.742952 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6840457 3.0675336 2.1250918 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 224.0159998478 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.675918188 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 9.27D-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. 22 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= 8.22D-15 1.59D-08. Inverted reduced A of dimension 313 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 -0.000078580 0.000795925 0.000224981 2 6 0.000511732 0.000408342 -0.000358699 3 6 0.005291972 -0.001137986 0.000084031 4 6 -0.005290865 -0.001137230 0.000094148 5 6 -0.000511938 0.000410436 -0.000357660 6 6 0.000077794 0.000790951 0.000215216 7 1 -0.000006131 0.000039413 0.000069343 8 1 -0.000008761 0.000119818 0.000018610 9 1 -0.000215176 0.000070981 -0.000030020 10 1 0.000533860 -0.000149126 -0.000006033 11 1 0.000731551 -0.000145659 -0.000002218 12 1 -0.000731525 -0.000145980 -0.000001192 13 1 -0.000533690 -0.000148668 -0.000004796 14 1 0.000215151 0.000071702 -0.000030096 15 1 0.000007665 0.000117739 0.000017572 16 1 0.000006942 0.000039344 0.000066812 ------------------------------------------------------------------- Cartesian Forces: Max 0.005291972 RMS 0.001145276 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 6.68414 # 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 0.794293 -1.189011 0.205956 2 6 0 1.408399 0.032186 -0.436181 3 6 0 1.636012 1.161909 0.197150 4 6 0 -1.635309 1.162453 0.198396 5 6 0 -1.408627 0.032872 -0.435514 6 6 0 -0.794779 -1.188981 0.205666 7 1 0 1.143171 -2.080514 -0.300677 8 1 0 1.128350 -1.254877 1.234209 9 1 0 1.616734 -0.036068 -1.489540 10 1 0 2.034163 2.023454 -0.304117 11 1 0 1.420032 1.279076 1.243316 12 1 0 -1.418678 1.279117 1.244485 13 1 0 -2.033306 2.024390 -0.302320 14 1 0 -1.617608 -0.034807 -1.488781 15 1 0 -1.129186 -1.255906 1.233738 16 1 0 -1.143537 -2.079936 -0.302004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510228 0.000000 3 C 2.497077 1.314986 0.000000 4 C 3.381184 3.308225 3.271322 0.000000 5 C 2.599488 2.817026 3.308295 1.314983 0.000000 6 C 1.589072 2.599463 3.381642 2.497156 1.510247 7 H 1.083130 2.133590 3.317232 4.299519 3.316060 8 H 1.083161 2.127242 2.678444 3.814997 3.298867 9 H 2.209161 1.075931 2.068923 3.855044 3.204455 10 H 3.481003 2.091452 1.073337 3.802482 3.979006 11 H 2.749385 2.091788 1.074635 3.231187 3.517500 12 H 3.473822 3.517363 3.231375 1.074636 2.091800 13 H 4.310407 3.978961 3.802268 1.073338 2.091437 14 H 3.165689 3.204555 3.854937 2.068892 1.075930 15 H 2.181875 3.299567 3.816630 2.678909 2.127308 16 H 2.192477 3.315334 4.299373 3.317428 2.133554 6 7 8 9 10 6 C 0.000000 7 H 2.192456 0.000000 8 H 2.181896 1.742921 0.000000 9 H 3.165174 2.411932 3.023710 0.000000 10 H 4.310746 4.199575 3.732881 2.412697 0.000000 11 H 3.474682 3.707750 2.550701 3.039210 1.823679 12 H 2.749528 4.498635 3.592852 4.291659 3.856724 13 H 3.481056 5.190399 4.807347 4.356349 4.067470 14 H 2.209143 3.635712 4.055062 3.234342 4.356065 15 H 1.083162 2.863217 2.257536 4.055160 4.808947 16 H 1.083126 2.286709 2.863939 3.634107 5.189951 11 12 13 14 15 11 H 0.000000 12 H 2.838711 0.000000 13 H 3.856168 1.823680 0.000000 14 H 4.291608 3.039197 2.412631 0.000000 15 H 3.595099 2.551522 3.733263 3.023533 0.000000 16 H 4.499207 3.708176 4.199664 2.411583 1.742910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7070168 3.0192857 2.1085949 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 223.6697813944 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.676645151 A.U. after 10 cycles Convg = 0.3865D-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. 22 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= 7.85D-15 1.50D-08. Inverted reduced A of dimension 313 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 -0.000066164 0.000718865 0.000244007 2 6 0.000284243 0.000458838 -0.000329895 3 6 0.004716552 -0.001127205 0.000051693 4 6 -0.004715391 -0.001127088 0.000062361 5 6 -0.000284167 0.000461156 -0.000329224 6 6 0.000065042 0.000713570 0.000233355 7 1 -0.000003131 0.000036995 0.000065537 8 1 -0.000005000 0.000112069 0.000018433 9 1 -0.000251022 0.000093111 -0.000000819 10 1 0.000454652 -0.000126802 -0.000014522 11 1 0.000698270 -0.000163707 -0.000034008 12 1 -0.000698359 -0.000164198 -0.000032999 13 1 -0.000454414 -0.000126313 -0.000013194 14 1 0.000251146 0.000093948 -0.000000863 15 1 0.000003762 0.000109869 0.000017327 16 1 0.000003979 0.000036893 0.000062809 ------------------------------------------------------------------- Cartesian Forces: Max 0.004716552 RMS 0.001027087 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 6.97480 # 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 0.793915 -1.185125 0.207350 2 6 0 1.409093 0.033701 -0.438385 3 6 0 1.661555 1.156689 0.197670 4 6 0 -1.660845 1.157233 0.198979 5 6 0 -1.409320 0.034401 -0.437715 6 6 0 -0.794409 -1.185127 0.206997 7 1 0 1.143082 -2.078189 -0.296532 8 1 0 1.128209 -1.247621 1.235734 9 1 0 1.599616 -0.031273 -1.495390 10 1 0 2.062567 2.015977 -0.305177 11 1 0 1.464323 1.270180 1.248050 12 1 0 -1.462971 1.270182 1.249298 13 1 0 -2.061689 2.016940 -0.303286 14 1 0 -1.600481 -0.029951 -1.494643 15 1 0 -1.129129 -1.248802 1.235172 16 1 0 -1.143386 -2.077606 -0.298043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510284 0.000000 3 C 2.497396 1.315068 0.000000 4 C 3.393016 3.330627 3.322400 0.000000 5 C 2.599538 2.818413 3.330694 1.315065 0.000000 6 C 1.588324 2.599516 3.393516 2.497484 1.510304 7 H 1.083226 2.133300 3.313229 4.309930 3.316282 8 H 1.083159 2.126819 2.672591 3.825834 3.298949 9 H 2.209039 1.076002 2.069189 3.861869 3.190092 10 H 3.481266 2.091456 1.073332 3.854271 3.999776 11 H 2.749732 2.091887 1.074746 3.298481 3.553418 12 H 3.493956 3.553296 3.298707 1.074747 2.091900 13 H 4.320700 3.999726 3.854028 1.073332 2.091439 14 H 3.156634 3.190183 3.861725 2.069155 1.076001 15 H 2.181415 3.299724 3.827625 2.673093 2.126892 16 H 2.192049 3.315488 4.309766 3.313454 2.133260 6 7 8 9 10 6 C 0.000000 7 H 2.192025 0.000000 8 H 2.181436 1.742959 0.000000 9 H 3.156083 2.415688 3.026676 0.000000 10 H 4.321076 4.196156 3.728070 2.412915 0.000000 11 H 3.494881 3.701420 2.540167 3.039498 1.823903 12 H 2.749892 4.515828 3.612995 4.313529 3.924541 13 H 3.481325 5.200066 4.816782 4.361358 4.124256 14 H 2.209018 3.627381 4.047645 3.200097 4.361028 15 H 1.083160 2.863031 2.257338 4.047764 4.818545 16 H 1.083221 2.286469 2.863824 3.625627 5.199577 11 12 13 14 15 11 H 0.000000 12 H 2.927294 0.000000 13 H 3.923907 1.823904 0.000000 14 H 4.313435 3.039484 2.412842 0.000000 15 H 3.615443 2.541049 3.728484 3.026493 0.000000 16 H 4.516438 3.701902 4.196262 2.415300 1.742948 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7309740 2.9738049 2.0932002 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 223.3557486723 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.677306447 A.U. after 10 cycles Convg = 0.2840D-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 4.55D-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= 7.51D-15 1.47D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058879 0.000650308 0.000255513 2 6 0.000104368 0.000502910 -0.000297243 3 6 0.004232429 -0.001114044 0.000020383 4 6 -0.004231321 -0.001114510 0.000031758 5 6 -0.000103913 0.000505614 -0.000296857 6 6 0.000057441 0.000644672 0.000243873 7 1 -0.000000960 0.000034997 0.000060898 8 1 -0.000001722 0.000103945 0.000017728 9 1 -0.000275728 0.000111594 0.000033298 10 1 0.000391134 -0.000109073 -0.000019729 11 1 0.000665727 -0.000178126 -0.000070055 12 1 -0.000665975 -0.000178798 -0.000069122 13 1 -0.000390829 -0.000108543 -0.000018286 14 1 0.000276040 0.000112582 0.000033362 15 1 0.000000331 0.000101602 0.000016536 16 1 0.000001856 0.000034869 0.000057943 ------------------------------------------------------------------- Cartesian Forces: Max 0.004232429 RMS 0.000929605 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 7.26548 # 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 0.793542 -1.181278 0.208920 2 6 0 1.408846 0.035530 -0.440529 3 6 0 1.686720 1.151172 0.197994 4 6 0 -1.686004 1.151712 0.199375 5 6 0 -1.409070 0.036247 -0.439858 6 6 0 -0.794047 -1.181315 0.208493 7 1 0 1.143132 -2.075742 -0.292389 8 1 0 1.128251 -1.240338 1.237367 9 1 0 1.579687 -0.025195 -1.501215 10 1 0 2.089276 2.008674 -0.306657 11 1 0 1.510141 1.259967 1.252628 12 1 0 -1.508802 1.259913 1.253967 13 1 0 -2.088370 2.009670 -0.304654 14 1 0 -1.580531 -0.023794 -1.500482 15 1 0 -1.129274 -1.241696 1.236696 16 1 0 -1.143362 -2.075150 -0.294117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510300 0.000000 3 C 2.497640 1.315136 0.000000 4 C 3.404567 3.351632 3.372724 0.000000 5 C 2.598996 2.817916 3.351691 1.315132 0.000000 6 C 1.587589 2.598977 3.405115 2.497736 1.510321 7 H 1.083324 2.133078 3.308917 4.319988 3.316019 8 H 1.083153 2.126479 2.666740 3.836581 3.298598 9 H 2.208871 1.076071 2.069446 3.865469 3.172211 10 H 3.481456 2.091459 1.073329 3.904253 4.018288 11 H 2.750002 2.091957 1.074834 3.366957 3.589400 12 H 3.514587 3.589304 3.367234 1.074836 2.091972 13 H 4.330279 4.018235 3.903970 1.073329 2.091441 14 H 3.146116 3.172285 3.865268 2.069409 1.076070 15 H 2.181099 3.299461 3.838559 2.667280 2.126559 16 H 2.191724 3.315144 4.319803 3.309174 2.133035 6 7 8 9 10 6 C 0.000000 7 H 2.191699 0.000000 8 H 2.181122 1.743065 0.000000 9 H 3.145525 2.420038 3.029885 0.000000 10 H 4.330700 4.192594 3.723394 2.413146 0.000000 11 H 3.515588 3.694418 2.529347 3.039757 1.824097 12 H 2.750179 4.533273 3.633948 4.333739 3.992788 13 H 3.481519 5.208968 4.825663 4.362003 4.177647 14 H 2.208848 3.617778 4.038972 3.160218 4.361608 15 H 1.083155 2.863138 2.257525 4.039121 4.827619 16 H 1.083318 2.286495 2.864015 3.615854 5.208429 11 12 13 14 15 11 H 0.000000 12 H 3.018943 0.000000 13 H 3.992050 1.824098 0.000000 14 H 4.333579 3.039743 2.413064 0.000000 15 H 3.636630 2.530293 3.723842 3.029696 0.000000 16 H 4.533928 3.694964 4.192720 2.419606 1.743053 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7559776 2.9309149 2.0787847 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 223.0721743667 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.677913213 A.U. after 10 cycles Convg = 0.2538D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D+01 2.32D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-01 1.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-05 8.49D-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. 23 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= 7.23D-15 1.44D-08. Inverted reduced A of dimension 314 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 -0.000054558 0.000590813 0.000259391 2 6 -0.000026080 0.000538605 -0.000260076 3 6 0.003824705 -0.001097495 -0.000010114 4 6 -0.003823763 -0.001098517 0.000002134 5 6 0.000027017 0.000541893 -0.000259897 6 6 0.000052825 0.000584823 0.000246628 7 1 0.000000452 0.000033387 0.000055607 8 1 0.000000951 0.000095568 0.000016660 9 1 -0.000288503 0.000125816 0.000068768 10 1 0.000340853 -0.000095488 -0.000022321 11 1 0.000632124 -0.000188461 -0.000106806 12 1 -0.000632570 -0.000189337 -0.000106025 13 1 -0.000340487 -0.000094905 -0.000020732 14 1 0.000289037 0.000126996 0.000069033 15 1 -0.000002510 0.000093058 0.000015360 16 1 0.000000505 0.000033245 0.000052389 ------------------------------------------------------------------- Cartesian Forces: Max 0.003824705 RMS 0.000848843 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 7.55616 # 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 0.793166 -1.177471 0.210627 2 6 0 1.407818 0.037657 -0.442543 3 6 0 1.711527 1.145386 0.198095 4 6 0 -1.710805 1.145920 0.199560 5 6 0 -1.408034 0.038396 -0.441870 6 6 0 -0.793684 -1.177551 0.210111 7 1 0 1.143285 -2.073155 -0.288345 8 1 0 1.128457 -1.233142 1.239066 9 1 0 1.557554 -0.017953 -1.506755 10 1 0 2.114604 2.001501 -0.308492 11 1 0 1.557082 1.248584 1.256822 12 1 0 -1.555771 1.248454 1.258268 13 1 0 -2.113663 2.002534 -0.306356 14 1 0 -1.558359 -0.016451 -1.506038 15 1 0 -1.129605 -1.234706 1.238264 16 1 0 -1.143431 -2.072553 -0.290330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510286 0.000000 3 C 2.497841 1.315188 0.000000 4 C 3.415866 3.371402 3.422332 0.000000 5 C 2.597954 2.815852 3.371445 1.315185 0.000000 6 C 1.586850 2.597941 3.416470 2.497947 1.510309 7 H 1.083423 2.132905 3.304320 4.329703 3.315335 8 H 1.083146 2.126213 2.661013 3.847326 3.297900 9 H 2.208658 1.076132 2.069680 3.866300 3.151486 10 H 3.481601 2.091459 1.073328 3.952707 4.034916 11 H 2.750243 2.092001 1.074899 3.436194 3.625193 12 H 3.535558 3.625141 3.436543 1.074901 2.092018 13 H 4.339281 4.034863 3.952373 1.073328 2.091438 14 H 3.134418 3.151532 3.866017 2.069640 1.076132 15 H 2.180908 3.298868 3.849522 2.661593 2.126303 16 H 2.191469 3.314367 4.329489 3.304614 2.132858 6 7 8 9 10 6 C 0.000000 7 H 2.191442 0.000000 8 H 2.180932 1.743223 0.000000 9 H 3.133786 2.424871 3.033206 0.000000 10 H 4.339753 4.188877 3.718916 2.413365 0.000000 11 H 3.536643 3.686831 2.518531 3.039979 1.824259 12 H 2.750439 4.550825 3.655649 4.352233 4.061215 13 H 3.481669 5.217210 4.834178 4.359032 4.228268 14 H 2.208631 3.607172 4.029257 3.115913 4.358544 15 H 1.083148 2.863488 2.258063 4.029446 4.836360 16 H 1.083417 2.286717 2.864462 3.605051 5.216612 11 12 13 14 15 11 H 0.000000 12 H 3.112854 0.000000 13 H 4.060338 1.824262 0.000000 14 H 4.351975 3.039965 2.413276 0.000000 15 H 3.658601 2.519544 3.719401 3.033014 0.000000 16 H 4.551528 3.687448 4.189026 2.424390 1.743210 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7821386 2.8902855 2.0651542 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 222.8154131052 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.678473541 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 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-05 8.58D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-07 6.60D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-10 4.16D-06. 23 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= 6.98D-15 1.41D-08. Inverted reduced A of dimension 314 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 -0.000051671 0.000540072 0.000256258 2 6 -0.000109330 0.000564848 -0.000218404 3 6 0.003478389 -0.001076899 -0.000039761 4 6 -0.003477724 -0.001078483 -0.000026461 5 6 0.000110854 0.000568952 -0.000218347 6 6 0.000049657 0.000533707 0.000242197 7 1 0.000001214 0.000032107 0.000049891 8 1 0.000002950 0.000087073 0.000015387 9 1 -0.000289515 0.000135496 0.000102010 10 1 0.000301476 -0.000085346 -0.000023166 11 1 0.000596169 -0.000194484 -0.000140823 12 1 -0.000596843 -0.000195592 -0.000140285 13 1 -0.000301054 -0.000084700 -0.000021395 14 1 0.000290298 0.000136917 0.000102585 15 1 -0.000004693 0.000084366 0.000013948 16 1 -0.000000180 0.000031965 0.000046367 ------------------------------------------------------------------- Cartesian Forces: Max 0.003478389 RMS 0.000780750 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 = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 7.84688 # 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 0.792783 -1.173696 0.212430 2 6 0 1.406214 0.040053 -0.444365 3 6 0 1.736035 1.139359 0.197952 4 6 0 -1.735310 1.139882 0.199516 5 6 0 -1.406416 0.040823 -0.443691 6 6 0 -0.793318 -1.173823 0.211808 7 1 0 1.143505 -2.070414 -0.284476 8 1 0 1.128799 -1.226120 1.240794 9 1 0 1.533898 -0.009705 -1.511787 10 1 0 2.138924 1.994387 -0.310616 11 1 0 1.604760 1.236201 1.260443 12 1 0 -1.603496 1.235971 1.262012 13 1 0 -2.137941 1.995465 -0.308324 14 1 0 -1.534642 -0.008073 -1.511088 15 1 0 -1.130096 -1.227926 1.239837 16 1 0 -1.143552 -2.069797 -0.286768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510253 0.000000 3 C 2.498030 1.315229 0.000000 4 C 3.426961 3.390189 3.471345 0.000000 5 C 2.596542 2.812630 3.390205 1.315225 0.000000 6 C 1.586102 2.596536 3.427628 2.498145 1.510276 7 H 1.083524 2.132757 3.299466 4.339104 3.314328 8 H 1.083138 2.126010 2.655513 3.858154 3.296961 9 H 2.208404 1.076182 2.069883 3.864949 3.128711 10 H 3.481726 2.091452 1.073329 4.000013 4.050131 11 H 2.750498 2.092023 1.074941 3.505840 3.660626 12 H 3.556721 3.660641 3.506283 1.074945 2.092043 13 H 4.347862 4.050083 3.999615 1.073329 2.091430 14 H 3.121874 3.128713 3.864550 2.069839 1.076182 15 H 2.180819 3.298057 3.860605 2.656138 2.126111 16 H 2.191253 3.313248 4.338854 3.299801 2.132707 6 7 8 9 10 6 C 0.000000 7 H 2.191223 0.000000 8 H 2.180844 1.743415 0.000000 9 H 3.121200 2.430066 3.036523 0.000000 10 H 4.348394 4.184991 3.714686 2.413555 0.000000 11 H 3.557897 3.678755 2.507977 3.040158 1.824392 12 H 2.750713 4.568350 3.678013 4.369085 4.129656 13 H 3.481800 5.224923 4.842517 4.353324 4.276866 14 H 2.208371 3.595872 4.018757 3.068541 4.352708 15 H 1.083139 2.864014 2.258896 4.019000 4.844967 16 H 1.083518 2.287058 2.865103 3.593521 5.224252 11 12 13 14 15 11 H 0.000000 12 H 3.208256 0.000000 13 H 4.128598 1.824395 0.000000 14 H 4.368689 3.040143 2.413457 0.000000 15 H 3.681275 2.509061 3.715212 3.036328 0.000000 16 H 4.569103 3.679452 4.185167 2.429530 1.743402 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8096094 2.8514855 2.0520724 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 222.5804845299 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.678992920 A.U. after 10 cycles Convg = 0.2726D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D+01 2.29D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-01 1.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-05 8.70D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-07 6.29D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.95D-06. 23 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= 6.77D-15 1.38D-08. Inverted reduced A of dimension 314 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 -0.000049196 0.000497261 0.000247236 2 6 -0.000150309 0.000581378 -0.000173120 3 6 0.003179308 -0.001052038 -0.000068187 4 6 -0.003179017 -0.001054223 -0.000053632 5 6 0.000152526 0.000586566 -0.000173096 6 6 0.000046910 0.000490477 0.000231636 7 1 0.000001455 0.000031078 0.000044026 8 1 0.000004253 0.000078634 0.000014043 9 1 -0.000279842 0.000140728 0.000130270 10 1 0.000270794 -0.000077864 -0.000023074 11 1 0.000557222 -0.000196283 -0.000169523 12 1 -0.000558147 -0.000197662 -0.000169331 13 1 -0.000270324 -0.000077140 -0.000021082 14 1 0.000280894 0.000142448 0.000131273 15 1 -0.000006202 0.000075686 0.000012425 16 1 -0.000000325 0.000030955 0.000040135 ------------------------------------------------------------------- Cartesian Forces: Max 0.003179308 RMS 0.000721697 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 = 0.29073 NET REACTION COORDINATE UP TO THIS POINT = 8.13760 # 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 0.792394 -1.169927 0.214289 2 6 0 1.404260 0.042688 -0.445949 3 6 0 1.760326 1.133110 0.197560 4 6 0 -1.759603 1.133618 0.199239 5 6 0 -1.404442 0.043498 -0.445273 6 6 0 -0.792950 -1.170110 0.213541 7 1 0 1.143753 -2.067505 -0.280835 8 1 0 1.129239 -1.219330 1.242522 9 1 0 1.509411 -0.000623 -1.516143 10 1 0 2.162623 1.987250 -0.312968 11 1 0 1.652815 1.222986 1.263350 12 1 0 -1.651623 1.222626 1.265060 13 1 0 -2.161590 1.988382 -0.310488 14 1 0 -1.510064 0.001176 -1.515461 15 1 0 -1.130717 -1.221423 1.241379 16 1 0 -1.143685 -2.066866 -0.283494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510209 0.000000 3 C 2.498230 1.315260 0.000000 4 C 3.437911 3.408288 3.519929 0.000000 5 C 2.594901 2.808703 3.408262 1.315256 0.000000 6 C 1.585344 2.594906 3.438647 2.498356 1.510232 7 H 1.083627 2.132614 3.294384 4.348233 3.313106 8 H 1.083129 2.125856 2.650320 3.869136 3.295896 9 H 2.208117 1.076219 2.070045 3.862058 3.104714 10 H 3.481852 2.091440 1.073330 4.046591 4.064435 11 H 2.750797 2.092030 1.074963 3.575600 3.695593 12 H 3.577940 3.695705 3.576167 1.074968 2.092052 13 H 4.356183 4.064402 4.046113 1.073330 2.091414 14 H 3.108831 3.104652 3.861498 2.069998 1.076219 15 H 2.180808 3.297145 3.871888 2.650994 2.125969 16 H 2.191048 3.311893 4.347936 3.294766 2.132558 6 7 8 9 10 6 C 0.000000 7 H 2.191014 0.000000 8 H 2.180833 1.743625 0.000000 9 H 3.108114 2.435507 3.039739 0.000000 10 H 4.356781 4.180929 3.710740 2.413702 0.000000 11 H 3.579214 3.670284 2.497894 3.040291 1.824496 12 H 2.751035 4.585726 3.700926 4.384469 4.198011 13 H 3.481932 5.232245 4.850857 4.345802 4.324214 14 H 2.208078 3.584199 4.007745 3.019476 4.345010 15 H 1.083130 2.864647 2.259957 4.008061 4.853624 16 H 1.083620 2.287440 2.865873 3.581578 5.231482 11 12 13 14 15 11 H 0.000000 12 H 3.304439 0.000000 13 H 4.196723 1.824500 0.000000 14 H 4.383881 3.040275 2.413594 0.000000 15 H 3.704547 2.499056 3.711312 3.039542 0.000000 16 H 4.586531 3.671073 4.181136 2.434907 1.743611 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8385632 2.8140521 2.0392951 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 222.3618282495 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.679474748 A.U. after 10 cycles Convg = 0.2819D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D+01 2.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-05 8.82D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-07 5.96D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-10 3.93D-06. 23 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= 6.58D-15 1.36D-08. Inverted reduced A of dimension 314 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 -0.000046527 0.000461311 0.000233717 2 6 -0.000155613 0.000588345 -0.000125933 3 6 0.002915027 -0.001022815 -0.000094716 4 6 -0.002915193 -0.001025682 -0.000078664 5 6 0.000158625 0.000594927 -0.000125844 6 6 0.000043966 0.000454029 0.000216242 7 1 0.000001311 0.000030206 0.000038295 8 1 0.000004883 0.000070450 0.000012730 9 1 -0.000261254 0.000141869 0.000151805 10 1 0.000246761 -0.000072331 -0.000022646 11 1 0.000515277 -0.000194192 -0.000191267 12 1 -0.000516464 -0.000195890 -0.000191532 13 1 -0.000246251 -0.000071507 -0.000020387 14 1 0.000262584 0.000143955 0.000153365 15 1 -0.000007073 0.000067201 0.000010881 16 1 -0.000000059 0.000030123 0.000033954 ------------------------------------------------------------------- Cartesian Forces: Max 0.002915193 RMS 0.000668767 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 = 0.29073 NET REACTION COORDINATE UP TO THIS POINT = 8.42833 # 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 0.792002 -1.166134 0.216172 2 6 0 1.402184 0.045524 -0.447266 3 6 0 1.784491 1.126653 0.196919 4 6 0 -1.783774 1.127141 0.198736 5 6 0 -1.402335 0.046389 -0.446585 6 6 0 -0.792582 -1.166381 0.215269 7 1 0 1.143997 -2.064419 -0.277443 8 1 0 1.129734 -1.212795 1.244232 9 1 0 1.484745 0.009114 -1.519717 10 1 0 2.186070 1.980002 -0.315496 11 1 0 1.700928 1.209099 1.265458 12 1 0 -1.699842 1.208570 1.267330 13 1 0 -2.184978 1.981200 -0.312789 14 1 0 -1.485271 0.011130 -1.519048 15 1 0 -1.131433 -1.215233 1.242861 16 1 0 -1.143792 -2.063748 -0.280550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510162 0.000000 3 C 2.498455 1.315284 0.000000 4 C 3.448773 3.426009 3.568265 0.000000 5 C 2.593178 2.804519 3.425920 1.315279 0.000000 6 C 1.584584 2.593195 3.449586 2.498594 1.510186 7 H 1.083730 2.132454 3.289102 4.357137 3.311786 8 H 1.083120 2.125737 2.645484 3.880321 3.294811 9 H 2.207808 1.076241 2.070164 3.858274 3.080297 10 H 3.481993 2.091422 1.073331 4.092856 4.078320 11 H 2.751160 2.092026 1.074968 3.645237 3.730043 12 H 3.599089 3.730292 3.645966 1.074974 2.092052 13 H 4.364392 4.078315 4.092278 1.073331 2.091393 14 H 3.095627 3.080145 3.857496 2.070112 1.076242 15 H 2.180849 3.296248 3.883431 2.646216 2.125866 16 H 2.190831 3.310410 4.356774 3.289539 2.132391 6 7 8 9 10 6 C 0.000000 7 H 2.190793 0.000000 8 H 2.180875 1.743836 0.000000 9 H 3.094864 2.441085 3.042780 0.000000 10 H 4.365066 4.176686 3.707094 2.413795 0.000000 11 H 3.600470 3.661507 2.488429 3.040378 1.824574 12 H 2.751425 4.602847 3.724250 4.398627 4.266235 13 H 3.482079 5.239309 4.859345 4.337357 4.371050 14 H 2.207760 3.572469 3.996493 2.970016 4.336328 15 H 1.083121 2.865314 2.261169 3.996905 4.862492 16 H 1.083723 2.287791 2.866706 3.569524 5.238427 11 12 13 14 15 11 H 0.000000 12 H 3.400770 0.000000 13 H 4.264653 1.824579 0.000000 14 H 4.397779 3.040363 2.413675 0.000000 15 H 3.728292 2.489680 3.707720 3.042582 0.000000 16 H 4.603705 3.662402 4.176926 2.440411 1.743821 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8691799 2.7775409 2.0265945 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 222.1538762518 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.679921028 A.U. after 10 cycles Convg = 0.2873D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D+01 2.27D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-05 8.92D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-07 5.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-10 3.91D-06. 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= 6.45D-15 1.35D-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 -0.000043369 0.000431042 0.000217185 2 6 -0.000132770 0.000586263 -0.000078993 3 6 0.002675254 -0.000989247 -0.000118584 4 6 -0.002675931 -0.000992924 -0.000100725 5 6 0.000136678 0.000594607 -0.000078734 6 6 0.000040505 0.000423127 0.000197371 7 1 0.000000915 0.000029395 0.000032957 8 1 0.000004903 0.000062723 0.000011516 9 1 -0.000235955 0.000139462 0.000165904 10 1 0.000227520 -0.000068171 -0.000022239 11 1 0.000470850 -0.000188719 -0.000205367 12 1 -0.000472304 -0.000190799 -0.000206213 13 1 -0.000226978 -0.000067218 -0.000019662 14 1 0.000237568 0.000141999 0.000168163 15 1 -0.000007379 0.000059086 0.000009369 16 1 0.000000495 0.000029373 0.000028051 ------------------------------------------------------------------- Cartesian Forces: Max 0.002675931 RMS 0.000619820 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 = 0.29074 NET REACTION COORDINATE UP TO THIS POINT = 8.71907 # 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 0.791610 -1.162280 0.218053 2 6 0 1.400195 0.048526 -0.448300 3 6 0 1.808614 1.119996 0.196038 4 6 0 -1.807910 1.120456 0.198022 5 6 0 -1.400302 0.049465 -0.447613 6 6 0 -0.792219 -1.162602 0.216960 7 1 0 1.144210 -2.061149 -0.274295 8 1 0 1.130241 -1.206504 1.245916 9 1 0 1.460483 0.019339 -1.522464 10 1 0 2.209593 1.972557 -0.318158 11 1 0 1.748816 1.194682 1.266731 12 1 0 -1.747878 1.193933 1.268792 13 1 0 -2.208431 1.973836 -0.315173 14 1 0 -1.460835 0.021638 -1.521800 15 1 0 -1.132212 -1.209366 1.244262 16 1 0 -1.143838 -2.060433 -0.277957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510118 0.000000 3 C 2.498713 1.315304 0.000000 4 C 3.459594 3.443647 3.616525 0.000000 5 C 2.591508 2.800497 3.443467 1.315299 0.000000 6 C 1.583829 2.591540 3.460495 2.498868 1.510142 7 H 1.083835 2.132260 3.283645 4.365857 3.310479 8 H 1.083111 2.125640 2.641029 3.891730 3.293804 9 H 2.207490 1.076249 2.070239 3.854209 3.056191 10 H 3.482155 2.091400 1.073332 4.139185 4.092234 11 H 2.751589 2.092018 1.074959 3.714559 3.763966 12 H 3.620054 3.764403 3.715495 1.074966 2.092048 13 H 4.372619 4.092276 4.138482 1.073333 2.091367 14 H 3.082573 3.055914 3.853135 2.070182 1.076251 15 H 2.180920 3.295474 3.895274 2.641829 2.125787 16 H 2.190585 3.308901 4.365406 3.284145 2.132188 6 7 8 9 10 6 C 0.000000 7 H 2.190542 0.000000 8 H 2.180948 1.744034 0.000000 9 H 3.081760 2.446708 3.045600 0.000000 10 H 4.373379 4.172259 3.703749 2.413830 0.000000 11 H 3.621556 3.652498 2.479670 3.040423 1.824631 12 H 2.751889 4.619616 3.747825 4.411844 4.334310 13 H 3.482250 5.246234 4.868090 4.328804 4.418026 14 H 2.207432 3.560973 3.985255 2.921319 4.327456 15 H 1.083113 2.865947 2.262456 3.985795 4.871700 16 H 1.083826 2.288051 2.867546 3.557631 5.245200 11 12 13 14 15 11 H 0.000000 12 H 3.496695 0.000000 13 H 4.332356 1.824638 0.000000 14 H 4.410646 3.040407 2.413696 0.000000 15 H 3.752370 2.481027 3.704438 3.045400 0.000000 16 H 4.620529 3.653519 4.172538 2.445946 1.744019 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9016321 2.7415611 2.0137761 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 221.9514860270 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.680332970 A.U. after 10 cycles Convg = 0.2875D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D+01 2.25D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D-03 1.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-05 9.01D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 5.77D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-10 3.89D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-15 1.33D-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 -0.000039656 0.000405222 0.000199104 2 6 -0.000089777 0.000575923 -0.000034512 3 6 0.002451985 -0.000951409 -0.000139136 4 6 -0.002453200 -0.000956088 -0.000119046 5 6 0.000094688 0.000586479 -0.000033974 6 6 0.000036428 0.000396460 0.000176302 7 1 0.000000389 0.000028552 0.000028221 8 1 0.000004401 0.000055630 0.000010452 9 1 -0.000206342 0.000134154 0.000172690 10 1 0.000211434 -0.000064956 -0.000022006 11 1 0.000424846 -0.000180469 -0.000211902 12 1 -0.000426567 -0.000183017 -0.000213474 13 1 -0.000210865 -0.000063831 -0.000019041 14 1 0.000208243 0.000137251 0.000175818 15 1 -0.000007235 0.000051482 0.000007916 16 1 0.000001227 0.000028617 0.000022589 ------------------------------------------------------------------- Cartesian Forces: Max 0.002453200 RMS 0.000573422 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 = 0.29074 NET REACTION COORDINATE UP TO THIS POINT = 9.00981 # 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 0.791222 -1.158327 0.219916 2 6 0 1.398478 0.051657 -0.449056 3 6 0 1.832761 1.113143 0.194933 4 6 0 -1.832079 1.113568 0.197121 5 6 0 -1.398524 0.052695 -0.448356 6 6 0 -0.791867 -1.158740 0.218582 7 1 0 1.144373 -2.057693 -0.271358 8 1 0 1.130714 -1.200423 1.247577 9 1 0 1.437122 0.029891 -1.524386 10 1 0 2.233455 1.964836 -0.320925 11 1 0 1.796227 1.179862 1.267177 12 1 0 -1.795492 1.178825 1.269462 13 1 0 -2.232211 1.966218 -0.317592 14 1 0 -1.437239 0.032564 -1.523718 15 1 0 -1.133029 -1.203818 1.245565 16 1 0 -1.143792 -2.056915 -0.275723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510081 0.000000 3 C 2.499001 1.315324 0.000000 4 C 3.470408 3.461459 3.664841 0.000000 5 C 2.590010 2.797002 3.461152 1.315318 0.000000 6 C 1.583090 2.590061 3.471410 2.499177 1.510105 7 H 1.083940 2.132019 3.278035 4.374431 3.309290 8 H 1.083104 2.125550 2.636952 3.903352 3.292953 9 H 2.207179 1.076244 2.070271 3.850405 3.033027 10 H 3.482340 2.091378 1.073334 4.185881 4.106555 11 H 2.752076 2.092010 1.074939 3.783388 3.797367 12 H 3.640730 3.798059 3.784593 1.074947 2.092045 13 H 4.380963 4.106668 4.185022 1.073334 2.091339 14 H 3.069938 3.032582 3.848937 2.070207 1.076246 15 H 2.181001 3.294918 3.907435 2.637837 2.125719 16 H 2.190296 3.307455 4.373861 3.278610 2.131935 6 7 8 9 10 6 C 0.000000 7 H 2.190248 0.000000 8 H 2.181029 1.744209 0.000000 9 H 3.069068 2.452303 3.048170 0.000000 10 H 4.381823 4.167649 3.700689 2.413809 0.000000 11 H 3.642369 3.643319 2.471649 3.040429 1.824669 12 H 2.752422 4.635945 3.771469 4.424412 4.402222 13 H 3.482447 5.253125 4.877154 4.320846 4.465667 14 H 2.207107 3.549973 3.974257 2.874362 4.319072 15 H 1.083105 2.866482 2.263747 3.974965 4.881340 16 H 1.083931 2.288170 2.868345 3.546130 5.251888 11 12 13 14 15 11 H 0.000000 12 H 3.591720 0.000000 13 H 4.399791 1.824678 0.000000 14 H 4.422747 3.040413 2.413656 0.000000 15 H 3.776632 2.473139 3.701457 3.047968 0.000000 16 H 4.636915 3.644493 4.167974 2.451433 1.744192 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9360679 2.7058061 2.0006919 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 221.7502929209 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.680711365 A.U. after 10 cycles Convg = 0.2831D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-03 1.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 9.09D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-07 5.74D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.60D-10 3.86D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-12 2.22D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.21D-15 1.31D-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 -0.000035490 0.000382616 0.000180853 2 6 -0.000034756 0.000558267 0.000005534 3 6 0.002239519 -0.000909379 -0.000155957 4 6 -0.002241269 -0.000915341 -0.000133039 5 6 0.000040800 0.000571620 0.000006463 6 6 0.000031790 0.000372680 0.000154146 7 1 -0.000000157 0.000027606 0.000024235 8 1 0.000003490 0.000049301 0.000009572 9 1 -0.000174800 0.000126624 0.000172855 10 1 0.000197122 -0.000062376 -0.000021957 11 1 0.000378405 -0.000170073 -0.000211477 12 1 -0.000380393 -0.000173208 -0.000213959 13 1 -0.000196525 -0.000061016 -0.000018512 14 1 0.000177000 0.000130426 0.000177068 15 1 -0.000006781 0.000044471 0.000006523 16 1 0.000002045 0.000027783 0.000017651 ------------------------------------------------------------------- Cartesian Forces: Max 0.002241269 RMS 0.000528705 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 = 0.29074 NET REACTION COORDINATE UP TO THIS POINT = 9.30054 # 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 0.790842 -1.154238 0.221757 2 6 0 1.397182 0.054880 -0.449545 3 6 0 1.856974 1.106100 0.193620 4 6 0 -1.856326 1.106476 0.196065 5 6 0 -1.397146 0.056056 -0.448827 6 6 0 -0.791533 -1.154766 0.220110 7 1 0 1.144477 -2.054058 -0.268571 8 1 0 1.131106 -1.194489 1.249230 9 1 0 1.415052 0.040629 -1.525530 10 1 0 2.257849 1.956775 -0.323777 11 1 0 1.842943 1.164750 1.266837 12 1 0 -1.842482 1.163329 1.269393 13 1 0 -2.256502 1.958289 -0.320001 14 1 0 -1.414855 0.043801 -1.524842 15 1 0 -1.133867 -1.198574 1.246751 16 1 0 -1.143628 -2.053190 -0.273851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510053 0.000000 3 C 2.499311 1.315345 0.000000 4 C 3.481233 3.479653 3.713301 0.000000 5 C 2.588780 2.794328 3.479170 1.315339 0.000000 6 C 1.582376 2.588853 3.482357 2.499516 1.510077 7 H 1.084046 2.131720 3.272288 4.382885 3.308310 8 H 1.083098 2.125455 2.633231 3.915144 3.292312 9 H 2.206888 1.076227 2.070265 3.847316 3.011309 10 H 3.482545 2.091356 1.073336 4.233164 4.121572 11 H 2.752601 2.092005 1.074911 3.851564 3.830259 12 H 3.661017 3.831296 3.853120 1.074922 2.092046 13 H 4.389490 4.121790 4.232105 1.073336 2.091311 14 H 3.057941 3.010637 3.845316 2.070192 1.076230 15 H 2.181074 3.294659 3.919916 2.634226 2.125653 16 H 2.189958 3.306138 4.382152 3.272958 2.131621 6 7 8 9 10 6 C 0.000000 7 H 2.189902 0.000000 8 H 2.181103 1.744350 0.000000 9 H 3.057000 2.457818 3.050481 0.000000 10 H 4.390471 4.162863 3.697887 2.413739 0.000000 11 H 3.662821 3.634014 2.464352 3.040404 1.824694 12 H 2.753008 4.651756 3.794989 4.436618 4.469951 13 H 3.482667 5.260060 4.886552 4.314050 4.514352 14 H 2.206796 3.539690 3.963680 2.829909 4.311703 15 H 1.083100 2.866863 2.264978 3.964613 4.891475 16 H 1.084036 2.288111 2.869070 3.535198 5.258551 11 12 13 14 15 11 H 0.000000 12 H 3.685426 0.000000 13 H 4.466901 1.824705 0.000000 14 H 4.434326 3.040387 2.413561 0.000000 15 H 3.800935 2.466016 3.698758 3.050275 0.000000 16 H 4.652792 3.635381 4.163242 2.456810 1.744332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9726033 2.6700656 1.9872452 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 221.5469068948 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.681056941 A.U. after 10 cycles Convg = 0.2751D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D+01 2.22D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-03 1.70D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-05 9.14D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-07 5.86D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-10 3.82D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-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 -0.000031085 0.000362024 0.000163679 2 6 0.000024607 0.000534517 0.000039707 3 6 0.002034160 -0.000863425 -0.000168996 4 6 -0.002036414 -0.000871082 -0.000142378 5 6 -0.000017251 0.000551465 0.000041144 6 6 0.000026733 0.000350430 0.000131753 7 1 -0.000000626 0.000026506 0.000021091 8 1 0.000002283 0.000043819 0.000008905 9 1 -0.000143486 0.000117553 0.000167602 10 1 0.000183492 -0.000060203 -0.000022022 11 1 0.000332740 -0.000158174 -0.000205233 12 1 -0.000335004 -0.000162070 -0.000208886 13 1 -0.000182861 -0.000058512 -0.000017967 14 1 0.000146012 0.000122267 0.000173206 15 1 -0.000006179 0.000038059 0.000005166 16 1 0.000002880 0.000026827 0.000013229 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036414 RMS 0.000485216 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 = 0.29073 NET REACTION COORDINATE UP TO THIS POINT = 9.59127 # 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 0.790471 -1.149980 0.223582 2 6 0 1.396414 0.058162 -0.449793 3 6 0 1.881269 1.098869 0.192113 4 6 0 -1.880670 1.099179 0.194890 5 6 0 -1.396263 0.059528 -0.449047 6 6 0 -0.791224 -1.150659 0.221517 7 1 0 1.144523 -2.050252 -0.265850 8 1 0 1.131370 -1.188622 1.250902 9 1 0 1.394547 0.051424 -1.525971 10 1 0 2.282886 1.948325 -0.326713 11 1 0 1.888784 1.149438 1.265775 12 1 0 -1.888697 1.147494 1.268666 13 1 0 -2.281408 1.950014 -0.322355 14 1 0 -1.393924 0.055279 -1.525241 15 1 0 -1.134725 -1.193625 1.247800 16 1 0 -1.143321 -2.049258 -0.272354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510036 0.000000 3 C 2.499631 1.315370 0.000000 4 C 3.492067 3.498372 3.761940 0.000000 5 C 2.587885 2.792678 3.497647 1.315362 0.000000 6 C 1.581696 2.587984 3.493344 2.499874 1.510060 7 H 1.084152 2.131360 3.266418 4.391240 3.307617 8 H 1.083094 2.125343 2.629828 3.927032 3.291905 9 H 2.206630 1.076201 2.070230 3.845282 2.991396 10 H 3.482761 2.091339 1.073338 4.281159 4.137471 11 H 2.753141 2.092005 1.074879 3.918942 3.862648 12 H 3.680833 3.864156 3.920966 1.074892 2.092056 13 H 4.398233 4.137840 4.279838 1.073338 2.091284 14 H 3.046737 2.990415 3.842560 2.070144 1.076205 15 H 2.181125 3.294762 3.932712 2.630971 2.125579 16 H 2.189567 3.304990 4.390282 3.267209 2.131239 6 7 8 9 10 6 C 0.000000 7 H 2.189500 0.000000 8 H 2.181156 1.744453 0.000000 9 H 3.045703 2.463222 3.052540 0.000000 10 H 4.399365 4.157908 3.695307 2.413628 0.000000 11 H 3.682847 3.624613 2.457727 3.040354 1.824707 12 H 2.753629 4.666984 3.818188 4.448714 4.537474 13 H 3.482904 5.267099 4.896247 4.308826 4.564297 14 H 2.206512 3.530303 3.953652 2.788473 4.305697 15 H 1.083096 2.867040 2.266103 3.954892 4.902144 16 H 1.084141 2.287853 2.869708 3.524938 5.265218 11 12 13 14 15 11 H 0.000000 12 H 3.777482 0.000000 13 H 4.533606 1.824721 0.000000 14 H 4.445573 3.040337 2.413417 0.000000 15 H 3.825163 2.459624 3.696315 3.052327 0.000000 16 H 4.668100 3.626231 4.158355 2.462032 1.744434 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0113151 2.6342303 1.9733922 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 221.3390627007 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.681370514 A.U. after 10 cycles Convg = 0.2644D-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 3.29D-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= 6.03D-15 1.20D-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 -0.000026718 0.000342382 0.000148683 2 6 0.000081688 0.000506010 0.000067238 3 6 0.001833915 -0.000813978 -0.000178595 4 6 -0.001836623 -0.000823947 -0.000146973 5 6 -0.000072748 0.000527714 0.000069324 6 6 0.000021433 0.000328408 0.000109608 7 1 -0.000000941 0.000025226 0.000018842 8 1 0.000000876 0.000039223 0.000008475 9 1 -0.000114131 0.000107563 0.000158405 10 1 0.000169774 -0.000058259 -0.000022120 11 1 0.000288952 -0.000145368 -0.000194646 12 1 -0.000291514 -0.000150282 -0.000199867 13 1 -0.000169097 -0.000056090 -0.000017259 14 1 0.000117034 0.000113492 0.000165869 15 1 -0.000005596 0.000032171 0.000003788 16 1 0.000003695 0.000025734 0.000009227 ------------------------------------------------------------------- Cartesian Forces: Max 0.001836623 RMS 0.000442779 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 = 0.29073 NET REACTION COORDINATE UP TO THIS POINT = 9.88201 # 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 0.790109 -1.145527 0.225416 2 6 0 1.396235 0.061471 -0.449828 3 6 0 1.905637 1.091456 0.190418 4 6 0 -1.905107 1.091673 0.193638 5 6 0 -1.395925 0.063105 -0.449040 6 6 0 -0.790945 -1.146408 0.222775 7 1 0 1.144529 -2.046293 -0.263075 8 1 0 1.131452 -1.182712 1.252640 9 1 0 1.375757 0.062167 -1.525800 10 1 0 2.308606 1.939453 -0.329751 11 1 0 1.933618 1.134007 1.264055 12 1 0 -1.934049 1.131334 1.267378 13 1 0 -2.306953 1.941380 -0.324606 14 1 0 -1.374546 0.066976 -1.524993 15 1 0 -1.135624 -1.188982 1.248678 16 1 0 -1.142843 -2.045116 -0.271270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510029 0.000000 3 C 2.499944 1.315399 0.000000 4 C 3.502893 3.517701 3.810745 0.000000 5 C 2.587359 2.792161 3.516635 1.315391 0.000000 6 C 1.581056 2.587493 3.504374 2.500243 1.510053 7 H 1.084258 2.130939 3.260431 4.399511 3.307272 8 H 1.083092 2.125205 2.626693 3.938909 3.291718 9 H 2.206415 1.076167 2.070173 3.844531 2.973489 10 H 3.482979 2.091328 1.073340 4.329901 4.154330 11 H 2.753663 2.092011 1.074844 3.985398 3.894533 12 H 3.700110 3.896690 3.988059 1.074862 2.092076 13 H 4.407188 4.154918 4.328225 1.073340 2.091261 14 H 3.036417 2.972077 3.840807 2.070070 1.076172 15 H 2.181146 3.295279 3.945830 2.628042 2.125494 16 H 2.189123 3.304014 4.398234 3.261385 2.130786 6 7 8 9 10 6 C 0.000000 7 H 2.189041 0.000000 8 H 2.181181 1.744516 0.000000 9 H 3.035254 2.468511 3.054364 0.000000 10 H 4.408519 4.152793 3.692907 2.413492 0.000000 11 H 3.702405 3.615121 2.451690 3.040287 1.824713 12 H 2.754268 4.681585 3.840875 4.460917 4.604780 13 H 3.483151 5.274282 4.906148 4.305422 4.615563 14 H 2.206261 3.521943 3.944235 2.750308 4.301207 15 H 1.083094 2.866963 2.267088 3.945901 4.913376 16 H 1.084245 2.287387 2.870272 3.515371 5.271879 11 12 13 14 15 11 H 0.000000 12 H 3.867669 0.000000 13 H 4.599798 1.824732 0.000000 14 H 4.456602 3.040269 2.413234 0.000000 15 H 3.849255 2.453915 3.694104 3.054139 0.000000 16 H 4.682805 3.617081 4.153329 2.467071 1.744494 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0522436 2.5982855 1.9591375 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 221.1256403797 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.681653057 A.U. after 10 cycles Convg = 0.2524D-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. 22 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= 5.96D-15 1.22D-08. Inverted reduced A of dimension 313 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 -0.000022689 0.000322881 0.000136862 2 6 0.000131590 0.000474041 0.000088068 3 6 0.001638073 -0.000761613 -0.000185493 4 6 -0.001641168 -0.000774854 -0.000146869 5 6 -0.000120636 0.000502282 0.000090989 6 6 0.000016040 0.000305433 0.000087714 7 1 -0.000001039 0.000023769 0.000017545 8 1 -0.000000680 0.000035535 0.000008309 9 1 -0.000087876 0.000097147 0.000146784 10 1 0.000155530 -0.000056408 -0.000022203 11 1 0.000247869 -0.000132141 -0.000181314 12 1 -0.000250770 -0.000138474 -0.000188755 13 1 -0.000154791 -0.000053527 -0.000016238 14 1 0.000091246 0.000104759 0.000156864 15 1 -0.000005193 0.000026645 0.000002283 16 1 0.000004494 0.000024524 0.000005455 ------------------------------------------------------------------- Cartesian Forces: Max 0.001641168 RMS 0.000401389 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 = 0.29073 NET REACTION COORDINATE UP TO THIS POINT = 10.17274 # 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 0.789749 -1.140852 0.227308 2 6 0 1.396665 0.064772 -0.449682 3 6 0 1.930048 1.083871 0.188526 4 6 0 -1.929616 1.083953 0.192360 5 6 0 -1.396126 0.066797 -0.448831 6 6 0 -0.790705 -1.142021 0.223842 7 1 0 1.144533 -2.042203 -0.260074 8 1 0 1.131280 -1.176614 1.254520 9 1 0 1.358731 0.072749 -1.525112 10 1 0 2.334986 1.930134 -0.332941 11 1 0 1.977355 1.118537 1.261735 12 1 0 -1.978521 1.114813 1.265637 13 1 0 -2.333084 1.932402 -0.326689 14 1 0 -1.356685 0.078936 -1.524175 15 1 0 -1.136621 -1.184700 1.249325 16 1 0 -1.142158 -2.040758 -0.270694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510031 0.000000 3 C 2.500235 1.315435 0.000000 4 C 3.513677 3.537668 3.859666 0.000000 5 C 2.587206 2.792793 3.536114 1.315425 0.000000 6 C 1.580458 2.587387 3.515443 2.500613 1.510055 7 H 1.084365 2.130462 3.254322 4.407714 3.307335 8 H 1.083091 2.125035 2.623769 3.950624 3.291696 9 H 2.206251 1.076128 2.070103 3.845188 2.957644 10 H 3.483187 2.091327 1.073343 4.379360 4.172128 11 H 2.754139 2.092025 1.074810 4.050825 3.925884 12 H 3.718799 3.928967 4.054385 1.074834 2.092109 13 H 4.416321 4.173032 4.377185 1.073342 2.091241 14 H 3.027004 2.955617 3.840033 2.069976 1.076136 15 H 2.181134 3.296262 3.959314 2.625415 2.125399 16 H 2.188630 3.303168 4.405977 3.255507 2.130263 6 7 8 9 10 6 C 0.000000 7 H 2.188527 0.000000 8 H 2.181174 1.744538 0.000000 9 H 3.025654 2.473707 3.055977 0.000000 10 H 4.417928 4.147524 3.690640 2.413343 0.000000 11 H 3.721491 3.605519 2.446142 3.040211 1.824714 12 H 2.754912 4.695531 3.862852 4.473413 4.671888 13 H 3.483402 5.281642 4.916098 4.303955 4.668075 14 H 2.206045 3.514723 3.935419 2.715423 4.298186 15 H 1.083095 2.866577 2.267922 3.937698 4.925222 16 H 1.084350 2.286716 2.870809 3.506411 5.278484 11 12 13 14 15 11 H 0.000000 12 H 3.955879 0.000000 13 H 4.665335 1.824738 0.000000 14 H 4.467425 3.040193 2.413019 0.000000 15 H 3.873229 2.448841 3.692109 3.055734 0.000000 16 H 4.696897 3.607969 4.148185 2.471910 1.744513 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0953976 2.5622934 1.9445250 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 220.9065644569 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.681905686 A.U. after 10 cycles Convg = 0.2421D-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. 22 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= 5.89D-15 1.21D-08. Inverted reduced A of dimension 313 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 -0.000019304 0.000303112 0.000129265 2 6 0.000171552 0.000439507 0.000102699 3 6 0.001446783 -0.000706861 -0.000190822 4 6 -0.001450177 -0.000724930 -0.000142028 5 6 -0.000157890 0.000477165 0.000106744 6 6 0.000010620 0.000280474 0.000065443 7 1 -0.000000871 0.000022163 0.000017329 8 1 -0.000002418 0.000032812 0.000008451 9 1 -0.000065227 0.000086586 0.000133961 10 1 0.000140627 -0.000054572 -0.000022310 11 1 0.000209945 -0.000118795 -0.000166607 12 1 -0.000213245 -0.000127187 -0.000177400 13 1 -0.000139812 -0.000050591 -0.000014767 14 1 0.000069201 0.000096629 0.000147949 15 1 -0.000005124 0.000021224 0.000000466 16 1 0.000005341 0.000023263 0.000001628 ------------------------------------------------------------------- Cartesian Forces: Max 0.001450177 RMS 0.000361146 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 = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 10.46345 # 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 0.789380 -1.135928 0.229347 2 6 0 1.397696 0.068022 -0.449385 3 6 0 1.954455 1.076128 0.186398 4 6 0 -1.954166 1.076006 0.191123 5 6 0 -1.396817 0.070636 -0.448439 6 6 0 -0.790516 -1.137524 0.224646 7 1 0 1.144607 -2.038019 -0.256578 8 1 0 1.130740 -1.170117 1.256671 9 1 0 1.343456 0.083030 -1.523999 10 1 0 2.361960 1.920350 -0.336381 11 1 0 2.019919 1.103132 1.258839 12 1 0 -2.022172 1.097828 1.263557 13 1 0 -2.359687 1.923124 -0.328505 14 1 0 -1.340171 0.091289 -1.522846 15 1 0 -1.137830 -1.180922 1.249629 16 1 0 -1.141204 -2.036167 -0.270831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510040 0.000000 3 C 2.500487 1.315476 0.000000 4 C 3.524366 3.558267 3.908623 0.000000 5 C 2.587402 2.794515 3.555989 1.315464 0.000000 6 C 1.579905 2.587651 3.526554 2.500984 1.510065 7 H 1.084471 2.129939 3.248075 4.415879 3.307881 8 H 1.083093 2.124825 2.620993 3.961957 3.291719 9 H 2.206146 1.076087 2.070029 3.847331 2.943821 10 H 3.483374 2.091338 1.073345 4.429461 4.190753 11 H 2.754536 2.092043 1.074777 4.115106 3.956631 12 H 3.736855 3.961082 4.119988 1.074810 2.092157 13 H 4.425564 4.192129 4.426550 1.073345 2.091223 14 H 3.018481 2.940881 3.840050 2.069867 1.076097 15 H 2.181087 3.297788 3.973281 2.623083 2.125302 16 H 2.188096 3.302349 4.413450 3.249604 2.129672 6 7 8 9 10 6 C 0.000000 7 H 2.187960 0.000000 8 H 2.181138 1.744525 0.000000 9 H 3.016845 2.478861 3.057409 0.000000 10 H 4.427579 4.142102 3.688456 2.413199 0.000000 11 H 3.740139 3.595760 2.440963 3.040131 1.824710 12 H 2.755560 4.708804 3.883874 4.486395 4.738877 13 H 3.483653 5.289225 4.925850 4.304465 4.721655 14 H 2.205863 3.508776 3.927119 2.683640 4.296387 15 H 1.083098 2.865797 2.268607 3.930315 4.937798 16 H 1.084453 2.285856 2.871417 3.497851 5.284930 11 12 13 14 15 11 H 0.000000 12 H 4.042097 0.000000 13 H 4.730010 1.824744 0.000000 14 H 4.477924 3.040113 2.412775 0.000000 15 H 3.897225 2.444372 3.690331 3.057136 0.000000 16 H 4.710391 3.598941 4.142947 2.476529 1.744493 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1407585 2.5263744 1.9296266 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 220.6826039706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.682129604 A.U. after 10 cycles Convg = 0.2425D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D+01 2.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-03 1.66D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-05 9.31D-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 3.62D-06. 22 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= 5.82D-15 1.20D-08. Inverted reduced A of dimension 313 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 -0.000016892 0.000283199 0.000127372 2 6 0.000200916 0.000402432 0.000111919 3 6 0.001260728 -0.000649894 -0.000196171 4 6 -0.001264283 -0.000675453 -0.000131975 5 6 -0.000183406 0.000454405 0.000117573 6 6 0.000005088 0.000252553 0.000041287 7 1 -0.000000395 0.000020500 0.000018519 8 1 -0.000004510 0.000031231 0.000008957 9 1 -0.000046136 0.000075865 0.000120528 10 1 0.000125160 -0.000052785 -0.000022583 11 1 0.000175276 -0.000105361 -0.000151297 12 1 -0.000179053 -0.000116890 -0.000167499 13 1 -0.000124267 -0.000047031 -0.000012679 14 1 0.000050917 0.000089590 0.000140736 15 1 -0.000005541 0.000015528 -0.000002024 16 1 0.000006398 0.000022110 -0.000002663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264283 RMS 0.000322236 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 = 0.29073 NET REACTION COORDINATE UP TO THIS POINT = 10.75418 # 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 0.788977 -1.130708 0.231692 2 6 0 1.399314 0.071148 -0.448971 3 6 0 1.978791 1.068256 0.183945 4 6 0 -1.978721 1.067813 0.190036 5 6 0 -1.397903 0.074694 -0.447873 6 6 0 -0.790400 -1.132978 0.225044 7 1 0 1.144880 -2.033799 -0.252116 8 1 0 1.129620 -1.162860 1.259323 9 1 0 1.329929 0.092772 -1.522555 10 1 0 2.389455 1.910061 -0.340266 11 1 0 2.061204 1.087975 1.255342 12 1 0 -2.065150 1.080178 1.261276 13 1 0 -2.386592 1.913634 -0.329869 14 1 0 -1.324712 0.104302 -1.521032 15 1 0 -1.139469 -1.177957 1.249369 16 1 0 -1.139862 -2.031300 -0.272103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510056 0.000000 3 C 2.500676 1.315523 0.000000 4 C 3.534880 3.579496 3.957516 0.000000 5 C 2.587904 2.797219 3.576090 1.315509 0.000000 6 C 1.579392 2.588254 3.537731 2.501362 1.510082 7 H 1.084578 2.129387 3.241652 4.424068 3.309049 8 H 1.083097 2.124565 2.618284 3.972538 3.291570 9 H 2.206109 1.076042 2.069960 3.851083 2.931951 10 H 3.483525 2.091363 1.073348 4.480129 4.210015 11 H 2.754810 2.092061 1.074743 4.178071 3.986616 12 H 3.754211 3.993194 4.185002 1.074792 2.092226 13 H 4.434817 4.212128 4.476073 1.073347 2.091203 14 H 3.010809 2.927581 3.840480 2.069743 1.076059 15 H 2.181009 3.300005 3.988000 2.621070 2.125218 16 H 2.187531 3.301360 4.420546 3.243725 2.129011 6 7 8 9 10 6 C 0.000000 7 H 2.187342 0.000000 8 H 2.181079 1.744482 0.000000 9 H 3.008714 2.484063 3.058690 0.000000 10 H 4.437470 4.136517 3.686287 2.413077 0.000000 11 H 3.758430 3.585743 2.436006 3.040050 1.824702 12 H 2.756234 4.721387 3.903560 4.500139 4.805949 13 H 3.483906 5.297128 4.934987 4.307037 4.776059 14 H 2.205704 3.504356 3.919161 2.654667 4.295348 15 H 1.083104 2.864467 2.269161 3.923805 4.951373 16 H 1.084555 2.284830 2.872282 3.489295 5.291035 11 12 13 14 15 11 H 0.000000 12 H 4.126366 0.000000 13 H 4.793485 1.824751 0.000000 14 H 4.487794 3.040037 2.412497 0.000000 15 H 3.921580 2.440533 3.688799 3.058370 0.000000 16 H 4.723324 3.590084 4.137653 2.480884 1.744440 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1882876 2.4906789 1.9145292 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 220.4550616470 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.682326176 A.U. after 10 cycles Convg = 0.2729D-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 1.64D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-05 9.37D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-07 5.95D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-10 3.57D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-12 2.11D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-15 1.19D-08. Inverted reduced A of dimension 313 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 -0.000015875 0.000263929 0.000133913 2 6 0.000220809 0.000361431 0.000116515 3 6 0.001080809 -0.000590194 -0.000203968 4 6 -0.001084241 -0.000628091 -0.000115235 5 6 -0.000197517 0.000436541 0.000124660 6 6 -0.000000909 0.000220355 0.000012308 7 1 0.000000390 0.000019050 0.000021908 8 1 -0.000007403 0.000031247 0.000009812 9 1 -0.000030166 0.000064558 0.000106202 10 1 0.000109328 -0.000051308 -0.000023298 11 1 0.000143693 -0.000091509 -0.000135288 12 1 -0.000147999 -0.000108087 -0.000160850 13 1 -0.000108401 -0.000042540 -0.000009669 14 1 0.000036040 0.000084183 0.000137004 15 1 -0.000006605 0.000008958 -0.000006001 16 1 0.000008048 0.000021477 -0.000008013 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084241 RMS 0.000284966 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 = 0.29072 NET REACTION COORDINATE UP TO THIS POINT = 11.04490 # 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 0.788488 -1.125107 0.234654 2 6 0 1.401531 0.073997 -0.448476 3 6 0 2.002930 1.060324 0.180978 4 6 0 -2.003216 1.059342 0.189304 5 6 0 -1.399234 0.079111 -0.447126 6 6 0 -0.790396 -1.128506 0.224737 7 1 0 1.145601 -2.029655 -0.245773 8 1 0 1.127489 -1.154163 1.262928 9 1 0 1.318300 0.101464 -1.520895 10 1 0 2.417383 1.899187 -0.344971 11 1 0 2.100918 1.073472 1.251128 12 1 0 -2.107672 1.061487 1.258999 13 1 0 -2.413523 1.904104 -0.330408 14 1 0 -1.309866 0.118490 -1.518709 15 1 0 -1.141967 -1.176470 1.248083 16 1 0 -1.137880 -2.026065 -0.275389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510079 0.000000 3 C 2.500772 1.315574 0.000000 4 C 3.545064 3.601384 4.006154 0.000000 5 C 2.588646 2.800769 3.596110 1.315557 0.000000 6 C 1.578919 2.589164 3.549023 2.501772 1.510106 7 H 1.084688 2.128835 3.234981 4.432409 3.311136 8 H 1.083104 2.124237 2.615524 3.981656 3.290832 9 H 2.206157 1.075994 2.069904 3.856784 2.922066 10 H 3.483621 2.091409 1.073352 4.531278 4.229619 11 H 2.754894 2.092068 1.074707 4.239291 4.015455 12 H 3.770705 4.025558 4.249609 1.074784 2.092321 13 H 4.443904 4.232950 4.525321 1.073348 2.091174 14 H 3.003981 2.915313 3.840652 2.069601 1.076024 15 H 2.180902 3.303235 4.004041 2.619469 2.125183 16 H 2.186953 3.299822 4.427048 3.237974 2.128277 6 7 8 9 10 6 C 0.000000 7 H 2.186673 0.000000 8 H 2.181005 1.744418 0.000000 9 H 3.001109 2.489463 3.059849 0.000000 10 H 4.447622 4.130747 3.684035 2.413004 0.000000 11 H 3.776491 3.575296 2.431061 3.039967 1.824689 12 H 2.756988 4.733211 3.921147 4.515168 4.873457 13 H 3.484171 5.305562 4.942721 4.311992 4.830930 14 H 2.205550 3.502030 3.911247 2.628222 4.294291 15 H 1.083116 2.862255 2.269615 3.918325 4.966535 16 H 1.084658 2.283677 2.873766 3.480012 5.296446 11 12 13 14 15 11 H 0.000000 12 H 4.208615 0.000000 13 H 4.855037 1.824764 0.000000 14 H 4.496381 3.039967 2.412164 0.000000 15 H 3.946968 2.437449 3.687605 3.059453 0.000000 16 H 4.735736 3.581594 4.132374 2.484862 1.744360 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2378510 2.4554243 1.8993501 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 220.2258838139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.682496978 A.U. after 10 cycles Convg = 0.3573D-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 9.38D-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 3.50D-06. 22 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 313 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 -0.000016954 0.000246894 0.000154700 2 6 0.000233254 0.000311904 0.000116662 3 6 0.000908701 -0.000525318 -0.000218199 4 6 -0.000911352 -0.000584926 -0.000087959 5 6 -0.000200743 0.000427027 0.000128998 6 6 -0.000008226 0.000181204 -0.000027129 7 1 0.000001266 0.000018785 0.000029469 8 1 -0.000012217 0.000033942 0.000010470 9 1 -0.000016776 0.000051492 0.000089195 10 1 0.000093325 -0.000050872 -0.000024887 11 1 0.000115020 -0.000076261 -0.000116920 12 1 -0.000119787 -0.000101492 -0.000159783 13 1 -0.000092525 -0.000036676 -0.000005009 14 1 0.000024123 0.000081190 0.000139277 15 1 -0.000008389 0.000000474 -0.000013652 16 1 0.000011280 0.000022632 -0.000015231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911352 RMS 0.000249963 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 11.33552 # 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 0.787803 -1.118953 0.238870 2 6 0 1.404436 0.076224 -0.447968 3 6 0 2.026538 1.052513 0.177109 4 6 0 -2.027452 1.050566 0.189357 5 6 0 -1.400554 0.084162 -0.446159 6 6 0 -0.790590 -1.124381 0.223078 7 1 0 1.147280 -2.025829 -0.235643 8 1 0 1.123419 -1.142631 1.268410 9 1 0 1.309141 0.107933 -1.519211 10 1 0 2.445577 1.887575 -0.351264 11 1 0 2.138194 1.060583 1.245925 12 1 0 -2.149962 1.041066 1.257103 13 1 0 -2.439913 1.894922 -0.329315 14 1 0 -1.294956 0.134852 -1.515762 15 1 0 -1.146215 -1.177913 1.244773 16 1 0 -1.134709 -2.020270 -0.282573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510109 0.000000 3 C 2.500708 1.315626 0.000000 4 C 3.554565 3.624001 4.054009 0.000000 5 C 2.589529 2.805002 3.615401 1.315606 0.000000 6 C 1.578482 2.590347 3.560505 2.502271 1.510136 7 H 1.084810 2.128342 3.227949 4.441144 3.314791 8 H 1.083121 2.123801 2.612513 3.987789 3.288649 9 H 2.206330 1.075941 2.069877 3.865310 2.914525 10 H 3.483630 2.091487 1.073359 4.582668 4.249003 11 H 2.754649 2.092041 1.074663 4.297562 4.042188 12 H 3.785888 4.058563 4.313893 1.074794 2.092458 13 H 4.452463 4.254499 4.573325 1.073350 2.091117 14 H 2.998107 2.903505 3.839301 2.069423 1.075997 15 H 2.180767 3.308180 4.022570 2.618511 2.125270 16 H 2.186397 3.296953 4.432470 3.232606 2.127456 6 7 8 9 10 6 C 0.000000 7 H 2.185949 0.000000 8 H 2.180937 1.744358 0.000000 9 H 2.993834 2.495333 3.060921 0.000000 10 H 4.458085 4.124764 3.681520 2.413029 0.000000 11 H 3.794478 3.564113 2.425784 3.039876 1.824667 12 H 2.757946 4.744043 3.934932 4.532555 4.941902 13 H 3.484479 5.314980 4.947402 4.320253 4.885544 14 H 2.205361 3.503108 3.902834 2.604239 4.291815 15 H 1.083141 2.858446 2.270032 3.914305 4.984528 16 H 1.084766 2.282478 2.876620 3.468563 5.300417 11 12 13 14 15 11 H 0.000000 12 H 4.288215 0.000000 13 H 4.912897 1.824791 0.000000 14 H 4.502267 3.039908 2.411727 0.000000 15 H 3.974696 2.435473 3.686966 3.060396 0.000000 16 H 4.747616 3.573950 4.127283 2.488169 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): 5.2889398 2.4210522 1.8843125 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 219.9986253583 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.682644515 A.U. after 10 cycles Convg = 0.4793D-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 1.61D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-05 9.37D-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 3.43D-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 1.14D-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 -0.000021384 0.000234178 0.000203094 2 6 0.000240446 0.000242409 0.000110985 3 6 0.000748509 -0.000448829 -0.000246102 4 6 -0.000748975 -0.000549008 -0.000040925 5 6 -0.000192045 0.000431418 0.000130973 6 6 -0.000018925 0.000128087 -0.000088018 7 1 0.000000772 0.000023624 0.000046514 8 1 -0.000022125 0.000041824 0.000007448 9 1 -0.000005555 0.000033949 0.000065826 10 1 0.000077187 -0.000053345 -0.000027847 11 1 0.000089420 -0.000057391 -0.000092505 12 1 -0.000094259 -0.000098390 -0.000168764 13 1 -0.000076940 -0.000028835 0.000003227 14 1 0.000014904 0.000081980 0.000152758 15 1 -0.000010159 -0.000011796 -0.000031911 16 1 0.000019129 0.000030125 -0.000024754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748975 RMS 0.000219071 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 = 0.29040 NET REACTION COORDINATE UP TO THIS POINT = 11.62592 # 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 0.786695 -1.111989 0.245555 2 6 0 1.408230 0.077058 -0.447576 3 6 0 2.048560 1.045335 0.171618 4 6 0 -2.050645 1.041588 0.191065 5 6 0 -1.401381 0.090315 -0.444895 6 6 0 -0.791135 -1.121223 0.218745 7 1 0 1.150869 -2.022854 -0.217975 8 1 0 1.115529 -1.125597 1.277519 9 1 0 1.303981 0.109576 -1.517907 10 1 0 2.473324 1.875075 -0.360580 11 1 0 2.170533 1.051575 1.239259 12 1 0 -2.191686 1.017900 1.256338 13 1 0 -2.464263 1.887020 -0.324934 14 1 0 -1.279025 0.155103 -1.511938 15 1 0 -1.153915 -1.185243 1.237391 16 1 0 -1.129219 -2.013582 -0.297399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510155 0.000000 3 C 2.500363 1.315669 0.000000 4 C 3.562494 3.647191 4.099253 0.000000 5 C 2.590354 2.809644 3.632389 1.315640 0.000000 6 C 1.578085 2.591730 3.572123 2.502974 1.510179 7 H 1.084969 2.128046 3.220468 4.450597 3.321288 8 H 1.083175 2.123207 2.608929 3.987698 3.283290 9 H 2.206717 1.075887 2.069911 3.878498 2.910448 10 H 3.483485 2.091617 1.073372 4.633067 4.266828 11 H 2.753808 2.091937 1.074604 4.349385 4.064353 12 H 3.798535 4.092420 4.376878 1.074830 2.092651 13 H 4.459624 4.276354 4.617420 1.073355 2.090995 14 H 2.993576 2.891417 3.834018 2.069172 1.075987 15 H 2.180613 3.316188 4.045639 2.618721 2.125647 16 H 2.185954 3.291197 4.435677 3.228264 2.126549 6 7 8 9 10 6 C 0.000000 7 H 2.185187 0.000000 8 H 2.180915 1.744369 0.000000 9 H 2.986693 2.502104 3.061956 0.000000 10 H 4.468793 4.118626 3.678452 2.413245 0.000000 11 H 3.812345 3.551810 2.419623 3.039775 1.824642 12 H 2.759346 4.753153 3.941155 4.554247 5.011136 13 H 3.484892 5.326137 4.945567 4.333838 4.937730 14 H 2.205064 3.510302 3.892962 2.583414 4.285330 15 H 1.083211 2.851615 2.270582 3.912732 5.007586 16 H 1.084901 2.281490 2.882322 3.452232 5.301317 11 12 13 14 15 11 H 0.000000 12 H 4.362382 0.000000 13 H 4.962459 1.824853 0.000000 14 H 4.502465 3.039855 2.411080 0.000000 15 H 4.006908 2.435399 3.687367 3.061207 0.000000 16 H 4.758662 3.568308 4.122839 2.490129 1.744229 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3395252 2.3888884 1.8700638 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 219.7829604830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.682774967 A.U. after 10 cycles Convg = 0.5116D-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= 4.09D-01 1.17D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-05 9.31D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 5.71D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-10 3.35D-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= 5.49D-15 1.12D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.74 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 -0.000031046 0.000224650 0.000308585 2 6 0.000243637 0.000127350 0.000093847 3 6 0.000612408 -0.000346806 -0.000298750 4 6 -0.000610034 -0.000521421 0.000046130 5 6 -0.000164096 0.000454282 0.000128385 6 6 -0.000037964 0.000042114 -0.000189282 7 1 -0.000008066 0.000048833 0.000087485 8 1 -0.000046552 0.000060090 -0.000015632 9 1 0.000003793 0.000006038 0.000033804 10 1 0.000060833 -0.000062927 -0.000031674 11 1 0.000067683 -0.000030440 -0.000059340 12 1 -0.000072631 -0.000100389 -0.000194365 13 1 -0.000061633 -0.000019425 0.000020160 14 1 0.000009294 0.000088103 0.000186493 15 1 -0.000006888 -0.000030362 -0.000083369 16 1 0.000041263 0.000060308 -0.000032476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612408 RMS 0.000198969 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 = 0.28934 NET REACTION COORDINATE UP TO THIS POINT = 11.91526 # 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 0.784859 -1.104243 0.255890 2 6 0 1.412977 0.075375 -0.447501 3 6 0 2.066414 1.039865 0.163923 4 6 0 -2.070519 1.033043 0.195456 5 6 0 -1.401035 0.097803 -0.443275 6 6 0 -0.792124 -1.119976 0.210237 7 1 0 1.157202 -2.021473 -0.188787 8 1 0 1.101674 -1.100478 1.291840 9 1 0 1.305147 0.102725 -1.517605 10 1 0 2.498208 1.862149 -0.374209 11 1 0 2.192873 1.050032 1.230965 12 1 0 -2.230140 0.991991 1.257624 13 1 0 -2.483334 1.882056 -0.315323 14 1 0 -1.261704 0.180283 -1.507008 15 1 0 -1.166683 -1.201853 1.223505 16 1 0 -1.120054 -2.005801 -0.323835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510228 0.000000 3 C 2.499608 1.315698 0.000000 4 C 3.567188 3.669505 4.137059 0.000000 5 C 2.590730 2.814105 3.644088 1.315621 0.000000 6 C 1.577722 2.593058 3.583057 2.503997 1.510244 7 H 1.085213 2.128175 3.212921 4.460482 3.331768 8 H 1.083318 2.122463 2.604609 3.977031 3.272622 9 H 2.207432 1.075871 2.070096 3.898101 2.911637 10 H 3.483112 2.091807 1.073397 4.678162 4.280395 11 H 2.752122 2.091756 1.074558 4.387377 4.077499 12 H 3.806296 4.125523 4.433830 1.074880 2.092856 13 H 4.463783 4.296837 4.651792 1.073375 2.090766 14 H 2.991027 2.878799 3.821945 2.068759 1.075985 15 H 2.180441 3.328396 4.074424 2.620795 2.126543 16 H 2.185768 3.280675 4.434813 3.226084 2.125644 6 7 8 9 10 6 C 0.000000 7 H 2.184443 0.000000 8 H 2.180989 1.744584 0.000000 9 H 2.979762 2.509954 3.063019 0.000000 10 H 4.478942 4.112809 3.674668 2.413777 0.000000 11 H 3.828971 3.538708 2.412284 3.039751 1.824650 12 H 2.761397 4.758903 3.934537 4.581588 5.077137 13 H 3.485484 5.339200 4.932622 4.354777 4.981929 14 H 2.204566 3.526549 3.880652 2.568045 4.271867 15 H 1.083379 2.840209 2.271648 3.914787 5.037084 16 H 1.085107 2.281311 2.892419 3.428202 5.296734 11 12 13 14 15 11 H 0.000000 12 H 4.423474 0.000000 13 H 4.995016 1.824962 0.000000 14 H 4.493002 3.039725 2.410088 0.000000 15 H 4.044460 2.438249 3.689453 3.061868 0.000000 16 H 4.767704 3.566519 4.119956 2.489764 1.744353 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3838566 2.3622791 1.8582469 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 219.6035360815 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.682904998 A.U. after 10 cycles Convg = 0.7310D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D+01 2.06D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-05 9.20D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 5.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-10 3.23D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-15 1.08D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048917 0.000209895 0.000506049 2 6 0.000248647 -0.000055477 0.000056349 3 6 0.000520138 -0.000215236 -0.000380274 4 6 -0.000530277 -0.000488754 0.000194716 5 6 -0.000098656 0.000481625 0.000115666 6 6 -0.000071075 -0.000100921 -0.000346742 7 1 -0.000040198 0.000123510 0.000172542 8 1 -0.000100472 0.000093219 -0.000093338 9 1 0.000014613 -0.000037729 0.000015163 10 1 0.000046319 -0.000082393 -0.000033158 11 1 0.000047967 0.000007039 -0.000040025 12 1 -0.000061986 -0.000106315 -0.000224874 13 1 -0.000045196 -0.000014624 0.000053253 14 1 0.000012586 0.000098144 0.000234149 15 1 0.000012973 -0.000054296 -0.000205000 16 1 0.000093534 0.000142313 -0.000024475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530277 RMS 0.000208205 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 = 0.28792 NET REACTION COORDINATE UP TO THIS POINT = 12.20318 # 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 0.782228 -1.096322 0.268981 2 6 0 1.418222 0.071082 -0.447755 3 6 0 2.078397 1.036674 0.154745 4 6 0 -2.085252 1.025714 0.202214 5 6 0 -1.399427 0.105904 -0.441400 6 6 0 -0.793265 -1.120712 0.198147 7 1 0 1.165173 -2.021493 -0.150155 8 1 0 1.082526 -1.069153 1.309677 9 1 0 1.312578 0.087329 -1.518372 10 1 0 2.517927 1.849865 -0.390930 11 1 0 2.203039 1.056616 1.221881 12 1 0 -2.262006 0.965654 1.260768 13 1 0 -2.495299 1.880567 -0.301072 14 1 0 -1.244256 0.208111 -1.501180 15 1 0 -1.183041 -1.226295 1.203669 16 1 0 -1.107394 -1.997200 -0.359540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510308 0.000000 3 C 2.498555 1.315753 0.000000 4 C 3.567904 3.688917 4.163934 0.000000 5 C 2.590291 2.817871 3.649244 1.315540 0.000000 6 C 1.577273 2.593884 3.592025 2.505273 1.510311 7 H 1.085478 2.128725 3.206139 4.469329 3.344819 8 H 1.083497 2.121649 2.600026 3.955978 3.256857 9 H 2.208378 1.075940 2.070520 3.922529 2.918079 10 H 3.482550 2.092044 1.073419 4.713842 4.288311 11 H 2.749884 2.091625 1.074575 4.407961 4.080210 12 H 3.808248 4.154923 4.479669 1.074889 2.092986 13 H 4.464192 4.314092 4.673181 1.073409 2.090468 14 H 2.990259 2.866578 3.803765 2.068164 1.075945 15 H 2.180095 3.343195 4.105879 2.624584 2.127869 16 H 2.185702 3.265626 4.429238 3.226420 2.124860 6 7 8 9 10 6 C 0.000000 7 H 2.183621 0.000000 8 H 2.180997 1.744962 0.000000 9 H 2.973277 2.518110 3.064023 0.000000 10 H 4.487241 4.107960 3.670574 2.414648 0.000000 11 H 3.842737 3.526245 2.404611 3.039971 1.824708 12 H 2.763927 4.760180 3.915192 4.612237 5.133975 13 H 3.486232 5.352374 4.908787 4.381490 5.014125 14 H 2.203832 3.549894 3.866036 2.559743 4.252298 15 H 1.083581 2.824763 2.273482 3.919595 5.069780 16 H 1.085322 2.282322 2.905737 3.397708 5.286195 11 12 13 14 15 11 H 0.000000 12 H 4.466141 0.000000 13 H 5.007261 1.825057 0.000000 14 H 4.474244 3.039415 2.408834 0.000000 15 H 4.083815 2.443782 3.693082 3.062266 0.000000 16 H 4.773432 3.568898 4.119074 2.487060 1.744603 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4172831 2.3435462 1.8501178 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 219.4823417848 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.683062465 A.U. after 10 cycles Convg = 0.9430D-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 2.05D+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= 3.96D-01 1.12D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-03 1.54D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-05 9.04D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 5.53D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-10 3.10D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-15 1.02D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085106 0.000215341 0.000762495 2 6 0.000283994 -0.000251239 0.000013951 3 6 0.000456410 -0.000109297 -0.000485571 4 6 -0.000520495 -0.000453977 0.000375559 5 6 -0.000004111 0.000509062 0.000105583 6 6 -0.000104885 -0.000255705 -0.000556088 7 1 -0.000081222 0.000215922 0.000276077 8 1 -0.000167826 0.000134227 -0.000190325 9 1 0.000035310 -0.000086563 0.000043016 10 1 0.000040178 -0.000101368 -0.000036117 11 1 0.000022170 0.000043919 -0.000073417 12 1 -0.000068997 -0.000115208 -0.000220681 13 1 -0.000027870 -0.000018888 0.000094943 14 1 0.000028704 0.000112145 0.000254871 15 1 0.000036147 -0.000080503 -0.000349648 16 1 0.000157600 0.000242130 -0.000014650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762495 RMS 0.000255008 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 = 0.28897 NET REACTION COORDINATE UP TO THIS POINT = 12.49215 # 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 0.778941 -1.088512 0.283126 2 6 0 1.423581 0.065158 -0.448103 3 6 0 2.086072 1.035047 0.145070 4 6 0 -2.096015 1.019429 0.210191 5 6 0 -1.397115 0.113901 -0.439409 6 6 0 -0.794191 -1.122503 0.184260 7 1 0 1.173002 -2.021854 -0.107078 8 1 0 1.060346 -1.035178 1.328195 9 1 0 1.323794 0.066801 -1.519506 10 1 0 2.533504 1.838376 -0.408742 11 1 0 2.204865 1.068299 1.212583 12 1 0 -2.288106 0.940285 1.264792 13 1 0 -2.502240 1.881227 -0.284331 14 1 0 -1.227620 0.236117 -1.494797 15 1 0 -1.200326 -1.254266 1.180311 16 1 0 -1.092377 -1.987946 -0.399092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510368 0.000000 3 C 2.497429 1.315839 0.000000 4 C 3.565685 3.705609 4.182623 0.000000 5 C 2.589030 2.821131 3.650030 1.315454 0.000000 6 C 1.576602 2.594019 3.598954 2.506649 1.510356 7 H 1.085665 2.129485 3.200300 4.476218 3.358183 8 H 1.083606 2.120828 2.595713 3.928608 3.237889 9 H 2.209320 1.076041 2.071082 3.948980 2.927828 10 H 3.481931 2.092314 1.073424 4.741961 4.292379 11 H 2.747541 2.091548 1.074616 4.416418 4.076054 12 H 3.806108 4.180487 4.516214 1.074870 2.093101 13 H 4.461783 4.328625 4.685404 1.073437 2.090165 14 H 2.990308 2.855462 3.782593 2.067528 1.075877 15 H 2.179429 3.358199 4.136797 2.629274 2.129343 16 H 2.185460 3.247720 4.420083 3.228438 2.124206 6 7 8 9 10 6 C 0.000000 7 H 2.182557 0.000000 8 H 2.180716 1.745345 0.000000 9 H 2.967005 2.525900 3.064826 0.000000 10 H 4.493551 4.104064 3.666668 2.415713 0.000000 11 H 3.853751 3.515009 2.397478 3.040327 1.824751 12 H 2.766663 4.757684 3.888265 4.643394 5.182200 13 H 3.487033 5.364034 4.878286 4.410934 5.037462 14 H 2.202939 3.575917 3.849710 2.557146 4.229989 15 H 1.083709 2.806999 2.276073 3.924973 5.102059 16 H 1.085452 2.284374 2.919847 3.363807 5.271418 11 12 13 14 15 11 H 0.000000 12 H 4.495098 0.000000 13 H 5.005840 1.825104 0.000000 14 H 4.450212 3.039048 2.407545 0.000000 15 H 4.121974 2.450807 3.697496 3.062383 0.000000 16 H 4.775975 3.573907 4.119634 2.483005 1.744836 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4425082 2.3306673 1.8448800 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 219.4108767972 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.683268806 A.U. after 10 cycles Convg = 0.9442D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D+01 2.04D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-01 1.11D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-03 1.52D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-05 8.90D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 5.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-10 3.06D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-15 9.54D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.92 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 -0.000146648 0.000276246 0.001015140 2 6 0.000355347 -0.000416200 -0.000008257 3 6 0.000399953 -0.000055221 -0.000614102 4 6 -0.000538186 -0.000455343 0.000547777 5 6 0.000080417 0.000565730 0.000115115 6 6 -0.000119207 -0.000360174 -0.000800391 7 1 -0.000103043 0.000268644 0.000357999 8 1 -0.000220024 0.000175013 -0.000237674 9 1 0.000063086 -0.000130383 0.000083448 10 1 0.000042493 -0.000114695 -0.000048015 11 1 -0.000007218 0.000074281 -0.000125849 12 1 -0.000083811 -0.000130669 -0.000193763 13 1 -0.000014572 -0.000023004 0.000131398 14 1 0.000048418 0.000133637 0.000251623 15 1 0.000039990 -0.000109650 -0.000443020 16 1 0.000203003 0.000301790 -0.000031431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015140 RMS 0.000316518 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 = 0.29023 NET REACTION COORDINATE UP TO THIS POINT = 12.78238 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775129 -1.080747 0.297509 2 6 0 1.428995 0.058323 -0.448367 3 6 0 2.091306 1.034223 0.135273 4 6 0 -2.104472 1.013697 0.218717 5 6 0 -1.394529 0.121630 -0.437354 6 6 0 -0.794768 -1.124641 0.169576 7 1 0 1.179901 -2.021882 -0.062194 8 1 0 1.036446 -1.000246 1.346110 9 1 0 1.337093 0.043533 -1.520471 10 1 0 2.546697 1.827283 -0.426787 11 1 0 2.202022 1.082681 1.203100 12 1 0 -2.310535 0.915786 1.269080 13 1 0 -2.506473 1.882850 -0.266335 14 1 0 -1.211876 0.263620 -1.487996 15 1 0 -1.217302 -1.283342 1.154909 16 1 0 -1.075735 -1.978011 -0.439678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510415 0.000000 3 C 2.496346 1.315930 0.000000 4 C 3.561601 3.720635 4.196657 0.000000 5 C 2.587112 2.824255 3.648530 1.315383 0.000000 6 C 1.575712 2.593527 3.604344 2.508032 1.510387 7 H 1.085800 2.130359 3.195220 4.481156 3.370916 8 H 1.083666 2.120097 2.591895 3.897736 3.216985 9 H 2.210172 1.076138 2.071664 3.976224 2.939557 10 H 3.481336 2.092593 1.073423 4.765708 4.294488 11 H 2.745276 2.091464 1.074645 4.418105 4.068155 12 H 3.801502 4.203445 4.547059 1.074854 2.093244 13 H 4.457548 4.341652 4.692657 1.073456 2.089872 14 H 2.990575 2.845554 3.760298 2.066932 1.075811 15 H 2.178522 3.372454 4.166251 2.634372 2.130882 16 H 2.185000 3.228065 4.408432 3.231424 2.123706 6 7 8 9 10 6 C 0.000000 7 H 2.181302 0.000000 8 H 2.180150 1.745749 0.000000 9 H 2.960696 2.533223 3.065477 0.000000 10 H 4.498322 4.100870 3.663188 2.416827 0.000000 11 H 3.862796 3.504855 2.391151 3.040686 1.824764 12 H 2.769440 4.752402 3.857382 4.674143 5.224892 13 H 3.487829 5.373822 4.844017 4.441728 5.056023 14 H 2.201997 3.602365 3.832032 2.558659 4.206909 15 H 1.083790 2.788075 2.279491 3.929782 5.132781 16 H 1.085529 2.287425 2.933663 3.328136 5.253803 11 12 13 14 15 11 H 0.000000 12 H 4.516124 0.000000 13 H 4.996942 1.825131 0.000000 14 H 4.423523 3.038723 2.406312 0.000000 15 H 4.158384 2.458528 3.702252 3.062363 0.000000 16 H 4.776007 3.580314 4.121081 2.478390 1.745083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4634148 2.3211039 1.8414005 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 219.3713255564 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.683531456 A.U. after 10 cycles Convg = 0.7276D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D+01 2.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-01 1.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-03 1.52D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-05 8.82D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 5.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-10 2.99D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-15 9.32D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227242 0.000375102 0.001246925 2 6 0.000441480 -0.000565731 -0.000010999 3 6 0.000355434 -0.000027717 -0.000752552 4 6 -0.000563721 -0.000492586 0.000706176 5 6 0.000145415 0.000643174 0.000136669 6 6 -0.000113603 -0.000421155 -0.001054212 7 1 -0.000112820 0.000293644 0.000420246 8 1 -0.000258955 0.000212666 -0.000250056 9 1 0.000091258 -0.000170632 0.000113528 10 1 0.000048504 -0.000126885 -0.000064841 11 1 -0.000034250 0.000101337 -0.000169109 12 1 -0.000098555 -0.000151021 -0.000169126 13 1 -0.000006220 -0.000024475 0.000162668 14 1 0.000065596 0.000159051 0.000247390 15 1 0.000033234 -0.000137481 -0.000499899 16 1 0.000234444 0.000332711 -0.000062807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001246925 RMS 0.000380566 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 13.07294 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770864 -1.072945 0.311819 2 6 0 1.434492 0.050919 -0.448449 3 6 0 2.095166 1.033788 0.125457 4 6 0 -2.111627 1.008184 0.227503 5 6 0 -1.391870 0.129108 -0.435261 6 6 0 -0.794969 -1.126762 0.154525 7 1 0 1.185586 -2.021276 -0.016635 8 1 0 1.011435 -0.965048 1.362964 9 1 0 1.351706 0.018616 -1.521005 10 1 0 2.558594 1.816266 -0.444802 11 1 0 2.196463 1.098612 1.193367 12 1 0 -2.330675 0.891799 1.273336 13 1 0 -2.509324 1.884807 -0.247583 14 1 0 -1.196898 0.290593 -1.480802 15 1 0 -1.233517 -1.312424 1.128148 16 1 0 -1.057856 -1.967361 -0.480127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510456 0.000000 3 C 2.495362 1.316013 0.000000 4 C 3.556257 3.734733 4.208109 0.000000 5 C 2.584662 2.827474 3.645857 1.315325 0.000000 6 C 1.574634 2.592490 3.608560 2.509365 1.510413 7 H 1.085914 2.131293 3.190759 4.484289 3.382703 8 H 1.083707 2.119524 2.588676 3.864768 3.194787 9 H 2.210911 1.076231 2.072231 4.003898 2.952670 10 H 3.480803 2.092861 1.073421 4.787061 4.295668 11 H 2.743195 2.091368 1.074661 4.415961 4.058141 12 H 3.795297 4.224702 4.574480 1.074847 2.093408 13 H 4.452062 4.353984 4.697310 1.073470 2.089594 14 H 2.990788 2.836795 3.737659 2.066391 1.075755 15 H 2.177450 3.385651 4.194071 2.639594 2.132448 16 H 2.184348 3.207219 4.394903 3.234972 2.123384 6 7 8 9 10 6 C 0.000000 7 H 2.179919 0.000000 8 H 2.179351 1.746207 0.000000 9 H 2.954235 2.540056 3.066049 0.000000 10 H 4.501888 4.098196 3.660249 2.417920 0.000000 11 H 3.870420 3.495667 2.385738 3.041023 1.824764 12 H 2.772133 4.744905 3.824345 4.704330 5.264180 13 H 3.488589 5.381745 4.807419 4.473458 5.072217 14 H 2.201076 3.628326 3.813184 2.563390 4.183861 15 H 1.083853 2.768584 2.283773 3.933581 5.161684 16 H 1.085587 2.291454 2.946791 3.291431 5.234099 11 12 13 14 15 11 H 0.000000 12 H 4.532566 0.000000 13 H 4.983861 1.825151 0.000000 14 H 4.395336 3.038450 2.405164 0.000000 15 H 4.193103 2.466461 3.707102 3.062291 0.000000 16 H 4.774031 3.587408 4.123110 2.473669 1.745380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4823532 2.3133760 1.8389973 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 219.3522863988 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.683849609 A.U. after 10 cycles Convg = 0.5192D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D+01 2.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-01 1.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-03 1.53D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-05 8.79D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-10 2.98D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.24D-15 9.11D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000319063 0.000490238 0.001450051 2 6 0.000531081 -0.000707381 0.000000345 3 6 0.000324003 -0.000013215 -0.000887387 4 6 -0.000594312 -0.000550983 0.000850054 5 6 0.000193937 0.000723972 0.000161543 6 6 -0.000091819 -0.000449765 -0.001296935 7 1 -0.000119286 0.000306979 0.000469430 8 1 -0.000290043 0.000246096 -0.000248726 9 1 0.000117811 -0.000207950 0.000136234 10 1 0.000055809 -0.000139701 -0.000082060 11 1 -0.000057751 0.000125974 -0.000203794 12 1 -0.000111558 -0.000173100 -0.000151239 13 1 -0.000001578 -0.000025419 0.000190787 14 1 0.000079418 0.000184370 0.000247166 15 1 0.000024256 -0.000160897 -0.000539113 16 1 0.000259095 0.000350782 -0.000096355 ------------------------------------------------------------------- Cartesian Forces: Max 0.001450051 RMS 0.000442561 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 13.36361 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766190 -1.065046 0.325943 2 6 0 1.440111 0.043098 -0.448292 3 6 0 2.098230 1.033527 0.115633 4 6 0 -2.118040 1.002686 0.236430 5 6 0 -1.389234 0.136387 -0.433141 6 6 0 -0.794796 -1.128680 0.139290 7 1 0 1.189954 -2.019905 0.029105 8 1 0 0.985610 -0.929868 1.378596 9 1 0 1.367292 -0.007474 -1.520961 10 1 0 2.569810 1.805110 -0.462728 11 1 0 2.189198 1.115561 1.183301 12 1 0 -2.349337 0.868007 1.277419 13 1 0 -2.511507 1.886776 -0.228254 14 1 0 -1.182553 0.317147 -1.473215 15 1 0 -1.248821 -1.341000 1.100353 16 1 0 -1.038950 -1.955974 -0.519942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510494 0.000000 3 C 2.494508 1.316086 0.000000 4 C 3.549974 3.748346 4.218114 0.000000 5 C 2.581764 2.830924 3.642585 1.315279 0.000000 6 C 1.573394 2.590970 3.611828 2.510604 1.510440 7 H 1.086022 2.132244 3.186832 4.485740 3.393447 8 H 1.083742 2.119140 2.586101 3.830398 3.171621 9 H 2.211524 1.076326 2.072774 4.031921 2.966898 10 H 3.480351 2.093111 1.073419 4.807146 4.296457 11 H 2.741361 2.091269 1.074671 4.411531 4.046831 12 H 3.787942 4.244817 4.599782 1.074846 2.093581 13 H 4.445637 4.366103 4.700636 1.073482 2.089339 14 H 2.990824 2.829123 3.714994 2.065911 1.075707 15 H 2.176266 3.397703 4.220285 2.644763 2.134010 16 H 2.183531 3.185462 4.379837 3.238859 2.123255 6 7 8 9 10 6 C 0.000000 7 H 2.178453 0.000000 8 H 2.178360 1.746730 0.000000 9 H 2.947569 2.546377 3.066582 0.000000 10 H 4.504456 4.095930 3.657905 2.418959 0.000000 11 H 3.876957 3.487378 2.381290 3.041343 1.824761 12 H 2.774652 4.735494 3.790047 4.733997 5.301347 13 H 3.489292 5.387876 4.769201 4.506036 5.087380 14 H 2.200214 3.653432 3.793258 2.570869 4.161172 15 H 1.083910 2.748838 2.288915 3.936195 5.188755 16 H 1.085640 2.296422 2.959085 3.254027 5.212694 11 12 13 14 15 11 H 0.000000 12 H 4.546255 0.000000 13 H 4.968289 1.825169 0.000000 14 H 4.366148 3.038226 2.404118 0.000000 15 H 4.226293 2.474308 3.711889 3.062205 0.000000 16 H 4.770357 3.594787 4.125559 2.469095 1.745737 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5006596 2.3066748 1.8372886 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 219.3473541181 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.684219107 A.U. after 10 cycles Convg = 0.6485D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D+01 2.02D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.88D-01 1.07D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-03 1.54D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-05 8.81D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.33D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-10 2.97D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.94D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-15 8.88D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000415462 0.000607992 0.001619149 2 6 0.000619641 -0.000840191 0.000023349 3 6 0.000303913 -0.000007564 -0.001011161 4 6 -0.000628898 -0.000621342 0.000977240 5 6 0.000228299 0.000799339 0.000185364 6 6 -0.000057837 -0.000451935 -0.001515634 7 1 -0.000126354 0.000316215 0.000508190 8 1 -0.000315496 0.000274273 -0.000244301 9 1 0.000142312 -0.000241953 0.000156163 10 1 0.000063373 -0.000153181 -0.000097460 11 1 -0.000077895 0.000147983 -0.000233720 12 1 -0.000122368 -0.000194867 -0.000139408 13 1 0.000000271 -0.000027293 0.000216421 14 1 0.000089851 0.000207360 0.000250510 15 1 0.000016847 -0.000178264 -0.000568903 16 1 0.000279804 0.000363427 -0.000125798 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619149 RMS 0.000499647 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 13.65431 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761141 -1.057020 0.339822 2 6 0 1.445884 0.034939 -0.447859 3 6 0 2.100824 1.033323 0.105794 4 6 0 -2.124037 0.997078 0.245440 5 6 0 -1.386672 0.143514 -0.431010 6 6 0 -0.794266 -1.130283 0.123969 7 1 0 1.192971 -2.017712 0.074737 8 1 0 0.959169 -0.894869 1.392943 9 1 0 1.383687 -0.034501 -1.520239 10 1 0 2.580704 1.793680 -0.480552 11 1 0 2.180780 1.133260 1.172824 12 1 0 -2.366990 0.844192 1.281251 13 1 0 -2.513445 1.888570 -0.208422 14 1 0 -1.168759 0.343387 -1.465233 15 1 0 -1.263161 -1.368778 1.071725 16 1 0 -1.019172 -1.943849 -0.558860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510526 0.000000 3 C 2.493803 1.316150 0.000000 4 C 3.542947 3.761743 4.227324 0.000000 5 C 2.578481 2.834687 3.639032 1.315243 0.000000 6 C 1.572020 2.589015 3.614287 2.511715 1.510466 7 H 1.086129 2.133177 3.183391 4.485604 3.403122 8 H 1.083777 2.118959 2.584193 3.795048 3.147700 9 H 2.211997 1.076424 2.073287 4.060284 2.982113 10 H 3.479988 2.093336 1.073420 4.826617 4.297159 11 H 2.739816 2.091170 1.074678 4.405682 4.034674 12 H 3.779695 4.264120 4.623725 1.074850 2.093755 13 H 4.438466 4.378306 4.703367 1.073493 2.089110 14 H 2.990631 2.822508 3.692467 2.065495 1.075664 15 H 2.175011 3.408590 4.244940 2.649741 2.135532 16 H 2.182569 3.162977 4.363450 3.242943 2.123320 6 7 8 9 10 6 C 0.000000 7 H 2.176939 0.000000 8 H 2.177211 1.747313 0.000000 9 H 2.940686 2.552145 3.067096 0.000000 10 H 4.506155 4.094003 3.656181 2.419927 0.000000 11 H 3.882604 3.479968 2.377833 3.041646 1.824760 12 H 2.776925 4.724350 3.755015 4.763194 5.337148 13 H 3.489919 5.392284 4.729794 4.539460 5.102295 14 H 2.199435 3.677508 3.772337 2.580854 4.139012 15 H 1.083967 2.729045 2.294890 3.937560 5.214020 16 H 1.085693 2.302276 2.970475 3.216146 5.189833 11 12 13 14 15 11 H 0.000000 12 H 4.558237 0.000000 13 H 4.951169 1.825185 0.000000 14 H 4.336203 3.038048 2.403194 0.000000 15 H 4.258068 2.481849 3.716490 3.062120 0.000000 16 H 4.765188 3.602193 4.128328 2.464821 1.746151 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5191337 2.3005337 1.8360459 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 219.3527291524 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.684633831 A.U. after 10 cycles Convg = 0.8120D-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 2.01D+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= 3.88D-01 1.05D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-03 1.55D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-05 8.85D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.29D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-10 2.97D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 1.91D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-15 8.63D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000510754 0.000720278 0.001750298 2 6 0.000704531 -0.000961275 0.000056288 3 6 0.000293273 -0.000008932 -0.001119541 4 6 -0.000666401 -0.000697954 0.001085166 5 6 0.000249839 0.000865507 0.000205933 6 6 -0.000015402 -0.000430729 -0.001702331 7 1 -0.000134908 0.000323522 0.000536754 8 1 -0.000335394 0.000296324 -0.000240278 9 1 0.000164522 -0.000271943 0.000175589 10 1 0.000070682 -0.000166798 -0.000110064 11 1 -0.000094843 0.000166953 -0.000260912 12 1 -0.000130851 -0.000215116 -0.000132147 13 1 -0.000000216 -0.000030638 0.000239402 14 1 0.000096997 0.000226891 0.000255885 15 1 0.000012101 -0.000188897 -0.000591327 16 1 0.000296825 0.000372806 -0.000148714 ------------------------------------------------------------------- Cartesian Forces: Max 0.001750298 RMS 0.000549689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 13.94502 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755749 -1.048853 0.353418 2 6 0 1.451838 0.026487 -0.447120 3 6 0 2.103148 1.033108 0.095928 4 6 0 -2.129826 0.991277 0.254499 5 6 0 -1.384217 0.150530 -0.428879 6 6 0 -0.793397 -1.131499 0.108629 7 1 0 1.194633 -2.014684 0.120054 8 1 0 0.932276 -0.860173 1.405979 9 1 0 1.400815 -0.062341 -1.518760 10 1 0 2.591500 1.781888 -0.498274 11 1 0 2.171533 1.151562 1.161872 12 1 0 -2.383931 0.820195 1.284783 13 1 0 -2.515412 1.890067 -0.188118 14 1 0 -1.155463 0.369402 -1.456854 15 1 0 -1.276529 -1.395560 1.042416 16 1 0 -0.998660 -1.930998 -0.596718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510549 0.000000 3 C 2.493261 1.316203 0.000000 4 C 3.535317 3.775104 4.236150 0.000000 5 C 2.574871 2.838825 3.635393 1.315217 0.000000 6 C 1.570543 2.586671 3.616028 2.512668 1.510490 7 H 1.086235 2.134062 3.180412 4.483961 3.411736 8 H 1.083811 2.118982 2.582961 3.759022 3.123197 9 H 2.212322 1.076525 2.073764 4.089008 2.998259 10 H 3.479721 2.093532 1.073422 4.845891 4.297961 11 H 2.738590 2.091078 1.074683 4.398945 4.021929 12 H 3.770725 4.282824 4.646783 1.074859 2.093924 13 H 4.430689 4.390795 4.705971 1.073503 2.088913 14 H 2.990195 2.816944 3.670175 2.065150 1.075623 15 H 2.173724 3.418322 4.268078 2.654416 2.136984 16 H 2.181487 3.139916 4.345906 3.247122 2.123578 6 7 8 9 10 6 C 0.000000 7 H 2.175410 0.000000 8 H 2.175932 1.747950 0.000000 9 H 2.933609 2.557316 3.067599 0.000000 10 H 4.507070 4.092374 3.655091 2.420806 0.000000 11 H 3.887480 3.473448 2.375379 3.041932 1.824764 12 H 2.778893 4.711608 3.719617 4.791975 5.372063 13 H 3.490452 5.395042 4.689511 4.573767 5.117466 14 H 2.198757 3.700467 3.750509 2.593221 4.117491 15 H 1.084022 2.709374 2.301659 3.937673 5.237514 16 H 1.085747 2.308960 2.980935 3.177975 5.165701 11 12 13 14 15 11 H 0.000000 12 H 4.569154 0.000000 13 H 4.933084 1.825198 0.000000 14 H 4.305625 3.037913 2.402410 0.000000 15 H 4.288501 2.488905 3.720805 3.062042 0.000000 16 H 4.758670 3.609444 4.131347 2.460948 1.746616 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5382975 2.2946557 1.8351151 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 219.3657898774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.685086459 A.U. after 10 cycles Convg = 0.9062D-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 1.99D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-01 1.03D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-05 8.90D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.24D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-10 2.96D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 1.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-15 8.37D-09. 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 -0.000599706 0.000821379 0.001841356 2 6 0.000783893 -0.001067693 0.000097208 3 6 0.000290362 -0.000015979 -0.001209725 4 6 -0.000705798 -0.000776611 0.001171627 5 6 0.000259486 0.000921058 0.000222140 6 6 0.000031756 -0.000389010 -0.001851817 7 1 -0.000144814 0.000329377 0.000554857 8 1 -0.000349242 0.000311621 -0.000237736 9 1 0.000184205 -0.000297213 0.000195558 10 1 0.000077361 -0.000179995 -0.000119322 11 1 -0.000108663 0.000182462 -0.000286350 12 1 -0.000136925 -0.000233022 -0.000128496 13 1 -0.000002754 -0.000035584 0.000259348 14 1 0.000100929 0.000242357 0.000262186 15 1 0.000010212 -0.000192598 -0.000606701 16 1 0.000309698 0.000379453 -0.000164133 ------------------------------------------------------------------- Cartesian Forces: Max 0.001851817 RMS 0.000591228 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 14.23571 # 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 0.750052 -1.040549 0.366701 2 6 0 1.458000 0.017771 -0.446051 3 6 0 2.105334 1.032837 0.086023 4 6 0 -2.135556 0.985225 0.263583 5 6 0 -1.381890 0.157472 -0.426758 6 6 0 -0.792213 -1.132273 0.093319 7 1 0 1.194955 -2.010839 0.164877 8 1 0 0.905091 -0.825885 1.417701 9 1 0 1.418650 -0.090918 -1.516458 10 1 0 2.602350 1.769669 -0.515888 11 1 0 2.161664 1.170384 1.150383 12 1 0 -2.400362 0.795896 1.287976 13 1 0 -2.517612 1.891178 -0.167359 14 1 0 -1.142634 0.395260 -1.448077 15 1 0 -1.288934 -1.421198 1.012565 16 1 0 -0.977550 -1.917443 -0.633402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510562 0.000000 3 C 2.492889 1.316246 0.000000 4 C 3.527198 3.788560 4.244872 0.000000 5 C 2.570993 2.843389 3.631795 1.315203 0.000000 6 C 1.568991 2.583985 3.617116 2.513435 1.510510 7 H 1.086340 2.134874 3.177889 4.480898 3.419317 8 H 1.083844 2.119206 2.582401 3.722585 3.098273 9 H 2.212489 1.076630 2.074201 4.118131 3.015322 10 H 3.479553 2.093695 1.073426 4.865252 4.298987 11 H 2.737705 2.090995 1.074687 4.391673 4.008757 12 H 3.761168 4.301079 4.669274 1.074872 2.094083 13 H 4.422428 4.403727 4.708776 1.073512 2.088753 14 H 2.989519 2.812445 3.648186 2.064881 1.075584 15 H 2.172440 3.426928 4.289734 2.658687 2.138338 16 H 2.180311 3.116417 4.327343 3.251314 2.124021 6 7 8 9 10 6 C 0.000000 7 H 2.173899 0.000000 8 H 2.174557 1.748630 0.000000 9 H 2.926383 2.561841 3.068095 0.000000 10 H 4.507267 4.091020 3.654634 2.421584 0.000000 11 H 3.891658 3.467842 2.373926 3.042202 1.824775 12 H 2.780500 4.697384 3.684157 4.820388 5.406411 13 H 3.490875 5.396227 4.648627 4.609005 5.133249 14 H 2.198194 3.722265 3.727875 2.607914 4.096691 15 H 1.084077 2.689973 2.309172 3.936574 5.259267 16 H 1.085802 2.316408 2.990461 3.139706 5.140456 11 12 13 14 15 11 H 0.000000 12 H 4.579438 0.000000 13 H 4.914429 1.825209 0.000000 14 H 4.274482 3.037824 2.401785 0.000000 15 H 4.317628 2.495321 3.724742 3.061974 0.000000 16 H 4.750918 3.616392 4.134559 2.457549 1.747119 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5585195 2.2888345 1.8343798 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 219.3844757627 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.685568851 A.U. after 10 cycles Convg = 0.9558D-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 1.96D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-01 1.01D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-05 8.96D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.19D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-10 2.94D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.84D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-15 8.13D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000677575 0.000906974 0.001891608 2 6 0.000856247 -0.001156946 0.000143752 3 6 0.000293567 -0.000027467 -0.001279799 4 6 -0.000746219 -0.000853666 0.001234893 5 6 0.000258120 0.000965703 0.000233717 6 6 0.000080166 -0.000329799 -0.001960811 7 1 -0.000155461 0.000333501 0.000562302 8 1 -0.000356475 0.000319878 -0.000236605 9 1 0.000201117 -0.000317127 0.000216383 10 1 0.000083094 -0.000192233 -0.000124914 11 1 -0.000119381 0.000194114 -0.000310423 12 1 -0.000140584 -0.000247951 -0.000127806 13 1 -0.000007117 -0.000042061 0.000275812 14 1 0.000101773 0.000253439 0.000268600 15 1 0.000010922 -0.000189609 -0.000614736 16 1 0.000317805 0.000383248 -0.000171975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001960811 RMS 0.000623291 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 14.52641 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.602802 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy Rx Coord 1 0.00000 0.00000 2 -0.00110 0.29074 3 -0.00421 0.58140 4 -0.00882 0.87206 5 -0.01438 1.16270 6 -0.02041 1.45334 7 -0.02655 1.74399 8 -0.03254 2.03464 9 -0.03818 2.32527 10 -0.04332 2.61587 11 -0.04788 2.90638 12 -0.05181 3.19677 13 -0.05518 3.48707 14 -0.05808 3.77744 15 -0.06059 4.06795 16 -0.06279 4.35857 17 -0.06473 4.64925 18 -0.06643 4.93995 19 -0.06792 5.23067 20 -0.06923 5.52139 21 -0.07039 5.81210 22 -0.07141 6.10279 23 -0.07231 6.39347 24 -0.07312 6.68414 25 -0.07384 6.97480 26 -0.07450 7.26548 27 -0.07511 7.55616 28 -0.07567 7.84688 29 -0.07619 8.13760 30 -0.07667 8.42833 31 -0.07712 8.71907 32 -0.07753 9.00981 33 -0.07791 9.30054 34 -0.07826 9.59127 35 -0.07857 9.88201 36 -0.07885 10.17274 37 -0.07910 10.46345 38 -0.07933 10.75418 39 -0.07952 11.04490 40 -0.07970 11.33552 41 -0.07984 11.62592 42 -0.07997 11.91526 43 -0.08010 12.20318 44 -0.08026 12.49215 45 -0.08047 12.78238 46 -0.08073 13.07294 47 -0.08105 13.36361 48 -0.08142 13.65431 49 -0.08183 13.94502 50 -0.08229 14.23571 51 -0.08277 14.52641 -------------------------------------------------------------------------- Total number of points: 50 Total number of gradient calculations: 51 Total number of Hessian calculations: 51 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750052 -1.040549 0.366701 2 6 0 1.458000 0.017771 -0.446051 3 6 0 2.105334 1.032837 0.086023 4 6 0 -2.135556 0.985225 0.263583 5 6 0 -1.381890 0.157472 -0.426758 6 6 0 -0.792213 -1.132273 0.093319 7 1 0 1.194955 -2.010839 0.164877 8 1 0 0.905091 -0.825885 1.417701 9 1 0 1.418650 -0.090918 -1.516458 10 1 0 2.602350 1.769669 -0.515888 11 1 0 2.161664 1.170384 1.150383 12 1 0 -2.400362 0.795896 1.287976 13 1 0 -2.517612 1.891178 -0.167359 14 1 0 -1.142634 0.395260 -1.448077 15 1 0 -1.288934 -1.421198 1.012565 16 1 0 -0.977550 -1.917443 -0.633402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510562 0.000000 3 C 2.492889 1.316246 0.000000 4 C 3.527198 3.788560 4.244872 0.000000 5 C 2.570993 2.843389 3.631795 1.315203 0.000000 6 C 1.568991 2.583985 3.617116 2.513435 1.510510 7 H 1.086340 2.134874 3.177889 4.480898 3.419317 8 H 1.083844 2.119206 2.582401 3.722585 3.098273 9 H 2.212489 1.076630 2.074201 4.118131 3.015322 10 H 3.479553 2.093695 1.073426 4.865252 4.298987 11 H 2.737705 2.090995 1.074687 4.391673 4.008757 12 H 3.761168 4.301079 4.669274 1.074872 2.094083 13 H 4.422428 4.403727 4.708776 1.073512 2.088753 14 H 2.989519 2.812445 3.648186 2.064881 1.075584 15 H 2.172440 3.426928 4.289734 2.658687 2.138338 16 H 2.180311 3.116417 4.327343 3.251314 2.124021 6 7 8 9 10 6 C 0.000000 7 H 2.173899 0.000000 8 H 2.174557 1.748630 0.000000 9 H 2.926383 2.561841 3.068095 0.000000 10 H 4.507267 4.091020 3.654634 2.421584 0.000000 11 H 3.891658 3.467842 2.373926 3.042202 1.824775 12 H 2.780500 4.697384 3.684157 4.820388 5.406411 13 H 3.490875 5.396227 4.648627 4.609005 5.133249 14 H 2.198194 3.722265 3.727875 2.607914 4.096691 15 H 1.084077 2.689973 2.309172 3.936574 5.259267 16 H 1.085802 2.316408 2.990461 3.139706 5.140456 11 12 13 14 15 11 H 0.000000 12 H 4.579438 0.000000 13 H 4.914429 1.825209 0.000000 14 H 4.274482 3.037824 2.401785 0.000000 15 H 4.317628 2.495321 3.724742 3.061974 0.000000 16 H 4.750918 3.616392 4.134559 2.457549 1.747119 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5585195 2.2888345 1.8343798 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17084 -11.16902 -11.16876 -11.16841 -11.15519 Alpha occ. eigenvalues -- -11.15318 -1.09633 -1.04736 -0.97441 -0.86666 Alpha occ. eigenvalues -- -0.77307 -0.73477 -0.65899 -0.62527 -0.60715 Alpha occ. eigenvalues -- -0.58490 -0.55980 -0.52407 -0.49485 -0.48083 Alpha occ. eigenvalues -- -0.45776 -0.35928 -0.35727 Alpha virt. eigenvalues -- 0.18195 0.20579 0.27587 0.28222 0.31239 Alpha virt. eigenvalues -- 0.31789 0.32868 0.33815 0.35938 0.37724 Alpha virt. eigenvalues -- 0.40429 0.42172 0.45542 0.47403 0.56442 Alpha virt. eigenvalues -- 0.59484 0.62167 0.84072 0.92915 0.93386 Alpha virt. eigenvalues -- 0.95445 0.96951 1.01476 1.02682 1.05622 Alpha virt. eigenvalues -- 1.09073 1.09815 1.10780 1.12281 1.13386 Alpha virt. eigenvalues -- 1.19111 1.19845 1.28192 1.30694 1.34303 Alpha virt. eigenvalues -- 1.34735 1.36059 1.38071 1.40526 1.41579 Alpha virt. eigenvalues -- 1.42786 1.45824 1.60046 1.65933 1.71742 Alpha virt. eigenvalues -- 1.75889 1.82974 1.96405 2.18388 2.25336 Alpha virt. eigenvalues -- 2.60044 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.439760 0.274312 -0.082070 0.001572 -0.074839 0.230429 2 C 0.274312 5.277548 0.548238 -0.000489 -0.014620 -0.070277 3 C -0.082070 0.548238 5.185931 -0.000199 0.000796 0.000731 4 C 0.001572 -0.000489 -0.000199 5.192299 0.546769 -0.078485 5 C -0.074839 -0.014620 0.000796 0.546769 5.266830 0.270572 6 C 0.230429 -0.070277 0.000731 -0.078485 0.270572 5.451733 7 H 0.385038 -0.049110 0.000913 -0.000038 0.003631 -0.045100 8 H 0.393995 -0.053003 0.001366 0.000344 0.001861 -0.040704 9 H -0.039574 0.398697 -0.040356 -0.000011 -0.000289 0.000521 10 H 0.002736 -0.051099 0.395500 0.000007 0.000028 -0.000072 11 H -0.001938 -0.055027 0.400357 -0.000005 0.000033 0.000028 12 H 0.000004 0.000019 -0.000008 0.399853 -0.054961 -0.001769 13 H -0.000068 0.000006 0.000004 0.396732 -0.051177 0.002577 14 H -0.000269 0.001299 0.000072 -0.041876 0.400213 -0.040975 15 H -0.038503 0.003162 -0.000052 0.000733 -0.048275 0.392559 16 H -0.045718 0.001667 -0.000021 0.001730 -0.049397 0.387953 7 8 9 10 11 12 1 C 0.385038 0.393995 -0.039574 0.002736 -0.001938 0.000004 2 C -0.049110 -0.053003 0.398697 -0.051099 -0.055027 0.000019 3 C 0.000913 0.001366 -0.040356 0.395500 0.400357 -0.000008 4 C -0.000038 0.000344 -0.000011 0.000007 -0.000005 0.399853 5 C 0.003631 0.001861 -0.000289 0.000028 0.000033 -0.054961 6 C -0.045100 -0.040704 0.000521 -0.000072 0.000028 -0.001769 7 H 0.509001 -0.023538 -0.000443 -0.000066 0.000082 -0.000001 8 H -0.023538 0.495799 0.002256 0.000087 0.002567 0.000008 9 H -0.000443 0.002256 0.460545 -0.001970 0.002288 0.000001 10 H -0.000066 0.000087 -0.001970 0.468472 -0.021718 0.000000 11 H 0.000082 0.002567 0.002288 -0.021718 0.468589 0.000000 12 H -0.000001 0.000008 0.000001 0.000000 0.000000 0.473109 13 H 0.000000 0.000000 -0.000001 0.000000 0.000000 -0.021890 14 H -0.000008 -0.000003 0.000613 0.000000 0.000002 0.002360 15 H 0.000865 -0.004015 -0.000015 0.000001 -0.000003 0.002144 16 H -0.003158 0.002604 0.000362 0.000001 0.000000 0.000038 13 14 15 16 1 C -0.000068 -0.000269 -0.038503 -0.045718 2 C 0.000006 0.001299 0.003162 0.001667 3 C 0.000004 0.000072 -0.000052 -0.000021 4 C 0.396732 -0.041876 0.000733 0.001730 5 C -0.051177 0.400213 -0.048275 -0.049397 6 C 0.002577 -0.040975 0.392559 0.387953 7 H 0.000000 -0.000008 0.000865 -0.003158 8 H 0.000000 -0.000003 -0.004015 0.002604 9 H -0.000001 0.000613 -0.000015 0.000362 10 H 0.000000 0.000000 0.000001 0.000001 11 H 0.000000 0.000002 -0.000003 0.000000 12 H -0.021890 0.002360 0.002144 0.000038 13 H 0.467473 -0.002232 0.000038 -0.000064 14 H -0.002232 0.459509 0.002194 -0.001152 15 H 0.000038 0.002194 0.490111 -0.023843 16 H -0.000064 -0.001152 -0.023843 0.511131 Mulliken atomic charges: 1 1 C -0.444869 2 C -0.211324 3 C -0.411203 4 C -0.418937 5 C -0.197176 6 C -0.459721 7 H 0.221931 8 H 0.220376 9 H 0.217376 10 H 0.208092 11 H 0.204744 12 H 0.201094 13 H 0.208601 14 H 0.220251 15 H 0.222897 16 H 0.217867 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002562 2 C 0.006052 3 C 0.001633 4 C -0.009242 5 C 0.023075 6 C -0.018957 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.100946 2 C 0.009600 3 C -0.130227 4 C -0.131651 5 C 0.014956 6 C 0.103840 7 H -0.042256 8 H -0.026305 9 H 0.017564 10 H 0.032875 11 H 0.036350 12 H 0.033463 13 H 0.031511 14 H 0.015575 15 H -0.032509 16 H -0.033732 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.032385 2 C 0.027164 3 C -0.061002 4 C -0.066677 5 C 0.030532 6 C 0.037598 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): = 720.9510 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0661 Y= -0.3340 Z= -0.0531 Tot= 0.3446 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8143 YY= -38.1368 ZZ= -36.4917 XY= 0.1788 XZ= -0.7775 YZ= -0.2058 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0001 YY= 0.6775 ZZ= 2.3226 XY= 0.1788 XZ= -0.7775 YZ= -0.2058 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1735 YYY= -0.0546 ZZZ= -0.7919 XYY= 0.2341 XXY= 7.4074 XXZ= 2.7111 XZZ= 0.3591 YZZ= 0.6922 YYZ= -1.6338 XYZ= 0.4740 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -681.9236 YYYY= -257.8500 ZZZZ= -95.3733 XXXY= 1.1906 XXXZ= -2.1290 YYYX= -3.1867 YYYZ= 4.6466 ZZZX= 4.4583 ZZZY= 5.7971 XXYY= -134.1295 XXZZ= -115.9860 YYZZ= -60.1883 XXYZ= 0.5503 YYXZ= 2.3831 ZZXY= 1.6034 N-N= 2.193844757627D+02 E-N=-9.770308410734D+02 KE= 2.312670847195D+02 Exact polarizability: 54.792 0.941 61.194 -4.217 4.547 52.109 Approx polarizability: 39.991 0.634 52.217 -3.710 6.259 48.770 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000677575 0.000906974 0.001891608 2 6 0.000856247 -0.001156946 0.000143752 3 6 0.000293567 -0.000027467 -0.001279799 4 6 -0.000746219 -0.000853666 0.001234893 5 6 0.000258120 0.000965703 0.000233717 6 6 0.000080166 -0.000329799 -0.001960811 7 1 -0.000155461 0.000333501 0.000562302 8 1 -0.000356475 0.000319878 -0.000236605 9 1 0.000201117 -0.000317127 0.000216383 10 1 0.000083094 -0.000192233 -0.000124914 11 1 -0.000119381 0.000194114 -0.000310423 12 1 -0.000140584 -0.000247951 -0.000127806 13 1 -0.000007117 -0.000042061 0.000275812 14 1 0.000101773 0.000253439 0.000268600 15 1 0.000010922 -0.000189609 -0.000614736 16 1 0.000317805 0.000383248 -0.000171975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001960811 RMS 0.000623291 This type of calculation cannot be archived. Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 10 minutes 35.2 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 16:31:06 2009.